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 1kfa_1_H DATA FIRST_RESID 2 DATA SEQUENCE VMLVESGGGL VKPGGSLKLS cAASGFTFSS YAMSWVRQTP ERRLEWVATI DATA SEQUENCE TTXRGYTFYP DSVKGRFTVS RDNARNTLNL QMSSLRSEDT AMFYcTREGL DATA SEQUENCE LLDYFTMDYW GQGTSVTVSS XXXXXAKTTP PSVYPLAPXX XXXXXSMVTL DATA SEQUENCE GcLVKGYFPE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSSR DATA SEQUENCE PSETVTcNVA HPASSTKVDK KIVPAD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.935 176.094 -0.265 0.000 1.182 2 V CA 0.000 62.053 62.300 -0.412 0.000 1.235 2 V CB 0.000 31.044 31.823 -1.298 0.000 1.184 3 M N 6.469 126.050 119.600 -0.030 0.000 2.151 3 M HA 0.729 5.209 4.480 -0.000 0.000 0.290 3 M C -1.926 174.409 176.300 0.059 0.000 0.965 3 M CA -0.066 55.234 55.300 0.001 0.000 0.930 3 M CB 1.551 34.153 32.600 0.003 0.000 1.560 3 M HN 0.551 nan 8.290 nan 0.000 0.438 4 L N 5.449 126.705 121.223 0.055 0.000 2.356 4 L HA 0.794 5.134 4.340 -0.000 0.000 0.277 4 L C -1.197 175.710 176.870 0.061 0.000 0.996 4 L CA -0.990 53.887 54.840 0.062 0.000 0.822 4 L CB 1.958 44.054 42.059 0.062 0.000 1.256 4 L HN 0.406 nan 8.230 nan 0.000 0.413 5 V N 2.592 122.530 119.914 0.040 0.000 2.447 5 V HA 0.291 4.411 4.120 -0.000 0.000 0.292 5 V C -0.334 175.797 176.094 0.062 0.000 1.021 5 V CA -0.717 61.613 62.300 0.050 0.000 0.850 5 V CB 1.899 33.737 31.823 0.026 0.000 1.005 5 V HN 0.686 nan 8.190 nan 0.000 0.426 6 E N 2.575 122.834 120.200 0.098 0.000 2.349 6 E HA 0.768 5.118 4.350 -0.000 0.000 0.262 6 E C 0.043 176.701 176.600 0.096 0.000 1.088 6 E CA -0.208 56.284 56.400 0.155 0.000 0.899 6 E CB 1.453 31.297 29.700 0.240 0.000 1.044 6 E HN 0.857 nan 8.360 nan 0.000 0.420 7 S N -0.905 114.851 115.700 0.093 0.000 2.611 7 S HA 0.652 5.122 4.470 -0.000 0.000 0.268 7 S C 0.511 175.098 174.600 -0.020 0.000 1.156 7 S CA -0.466 57.747 58.200 0.021 0.000 0.817 7 S CB 1.339 64.543 63.200 0.007 0.000 1.122 7 S HN 1.053 nan 8.310 nan 0.000 0.466 8 G N -0.254 108.512 108.800 -0.057 0.000 2.175 8 G HA2 0.022 3.982 3.960 -0.000 0.000 0.244 8 G HA3 0.022 3.982 3.960 -0.000 0.000 0.244 8 G C 0.767 175.586 174.900 -0.134 0.000 0.982 8 G CA 0.192 45.234 45.100 -0.097 0.000 0.641 8 G HN 1.700 nan 8.290 nan 0.000 0.527 9 G N -0.130 108.597 108.800 -0.121 0.000 2.554 9 G HA2 0.656 4.616 3.960 -0.000 0.000 0.238 9 G HA3 0.656 4.616 3.960 -0.000 0.000 0.238 9 G C 0.627 175.451 174.900 -0.128 0.000 1.259 9 G CA 0.993 46.007 45.100 -0.142 0.000 0.843 9 G HN 1.621 nan 8.290 nan 0.000 0.582 10 G N -0.638 108.083 108.800 -0.131 0.000 2.428 10 G HA2 0.519 4.479 3.960 -0.000 0.000 0.305 10 G HA3 0.519 4.479 3.960 -0.000 0.000 0.305 10 G C -1.835 173.013 174.900 -0.087 0.000 1.260 10 G CA -0.599 44.436 45.100 -0.108 0.000 0.853 10 G HN 1.218 nan 8.290 nan 0.000 0.480 11 L N 1.186 122.375 121.223 -0.057 0.000 2.287 11 L HA 0.803 5.143 4.340 -0.000 0.000 0.287 11 L C -0.052 176.821 176.870 0.005 0.000 1.022 11 L CA -1.038 53.796 54.840 -0.009 0.000 0.814 11 L CB 1.268 43.349 42.059 0.036 0.000 1.217 11 L HN 0.989 nan 8.230 nan 0.000 0.420 12 V N 1.897 121.817 119.914 0.009 0.000 2.823 12 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 12 V C -0.195 175.919 176.094 0.033 0.000 1.072 12 V CA -1.054 61.247 62.300 0.001 0.000 0.937 12 V CB 1.530 33.329 31.823 -0.040 0.000 1.013 12 V HN 0.740 nan 8.190 nan 0.000 0.430 13 K N 2.515 122.931 120.400 0.026 0.000 2.154 13 K HA 0.451 4.770 4.320 -0.000 0.000 0.264 13 K C -2.609 174.005 176.600 0.023 0.000 1.008 13 K CA -1.546 54.761 56.287 0.033 0.000 0.937 13 K CB 0.471 32.983 32.500 0.021 0.000 1.002 13 K HN 0.483 nan 8.250 nan 0.000 0.469 14 P HA -0.092 nan 4.420 nan 0.000 0.264 14 P C 0.526 177.833 177.300 0.013 0.000 1.183 14 P CA 1.066 64.180 63.100 0.024 0.000 0.763 14 P CB 0.447 32.162 31.700 0.024 0.000 0.807 15 G N 1.619 110.426 108.800 0.012 0.000 2.195 15 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.246 15 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.246 15 G C 0.626 175.522 174.900 -0.006 0.000 0.984 15 G CA -0.159 44.943 45.100 0.003 0.000 0.633 15 G HN 0.887 nan 8.290 nan 0.000 0.525 16 G N -0.166 108.628 108.800 -0.010 0.000 2.580 16 G HA2 0.702 4.662 3.960 -0.000 0.000 0.278 16 G HA3 0.702 4.662 3.960 -0.000 0.000 0.278 16 G C 0.264 175.135 174.900 -0.048 0.000 1.212 16 G CA 0.794 45.878 45.100 -0.027 0.000 0.939 16 G HN 1.566 nan 8.290 nan 0.000 0.513 17 S N -1.291 114.368 115.700 -0.069 0.000 2.566 17 S HA 0.772 5.242 4.470 -0.000 0.000 0.298 17 S C -1.122 173.392 174.600 -0.142 0.000 1.083 17 S CA -0.785 57.352 58.200 -0.105 0.000 0.978 17 S CB 2.099 65.245 63.200 -0.089 0.000 1.073 17 S HN 0.667 nan 8.310 nan 0.000 0.491 18 L N 0.879 121.975 121.223 -0.212 0.000 2.434 18 L HA 0.648 4.987 4.340 -0.000 0.000 0.260 18 L C -1.195 175.494 176.870 -0.302 0.000 0.983 18 L CA -0.450 54.241 54.840 -0.248 0.000 0.820 18 L CB 2.262 44.139 42.059 -0.303 0.000 1.361 18 L HN 0.953 nan 8.230 nan 0.000 0.410 19 K N 4.067 124.313 120.400 -0.257 0.000 2.507 19 K HA 0.575 4.895 4.320 -0.000 0.000 0.253 19 K C -1.598 174.844 176.600 -0.263 0.000 0.969 19 K CA -0.626 55.507 56.287 -0.256 0.000 0.908 19 K CB 0.876 33.278 32.500 -0.164 0.000 1.127 19 K HN 0.442 nan 8.250 nan 0.000 0.437 20 L N 1.999 122.997 121.223 -0.376 0.000 2.379 20 L HA 0.451 4.791 4.340 -0.000 0.000 0.269 20 L C 0.127 176.923 176.870 -0.124 0.000 1.084 20 L CA -0.119 54.527 54.840 -0.324 0.000 0.802 20 L CB 1.594 43.291 42.059 -0.603 0.000 1.175 20 L HN 0.589 nan 8.230 nan 0.000 0.448 21 S N 0.053 115.790 115.700 0.061 0.000 2.568 21 S HA 0.622 5.092 4.470 -0.000 0.000 0.293 21 S C -1.304 173.481 174.600 0.308 0.000 1.089 21 S CA -0.540 57.767 58.200 0.177 0.000 0.945 21 S CB 1.850 65.087 63.200 0.063 0.000 1.077 21 S HN 0.712 nan 8.310 nan 0.000 0.485 22 c N 3.251 122.001 118.600 0.251 0.000 2.478 22 c HA 0.794 5.364 4.570 -0.000 0.000 0.334 22 c C 0.089 174.167 174.090 -0.019 0.000 1.106 22 c CA -0.528 55.872 56.329 0.118 0.000 1.363 22 c CB -1.070 41.435 42.510 -0.009 0.000 1.941 22 c HN 0.956 nan 8.230 nan 0.000 0.436 23 A N 4.569 127.362 122.820 -0.044 0.000 2.366 23 A HA 0.774 5.094 4.320 -0.000 0.000 0.272 23 A C 0.330 177.827 177.584 -0.145 0.000 1.135 23 A CA 0.321 52.284 52.037 -0.124 0.000 0.804 23 A CB 0.481 19.434 19.000 -0.078 0.000 1.064 23 A HN 1.833 nan 8.150 nan 0.000 0.499 24 A N 2.131 124.778 122.820 -0.288 0.000 2.356 24 A HA 0.905 5.225 4.320 -0.000 0.000 0.323 24 A C 0.073 177.526 177.584 -0.219 0.000 1.119 24 A CA 0.118 52.033 52.037 -0.203 0.000 0.790 24 A CB 1.169 19.986 19.000 -0.304 0.000 1.273 24 A HN 2.267 nan 8.150 nan 0.000 0.452 25 S N -0.578 115.075 115.700 -0.077 0.000 2.588 25 S HA 0.683 5.152 4.470 -0.000 0.000 0.269 25 S C 0.336 174.967 174.600 0.051 0.000 1.157 25 S CA 0.259 58.403 58.200 -0.094 0.000 0.824 25 S CB 0.944 64.108 63.200 -0.060 0.000 1.126 25 S HN 2.690 nan 8.310 nan 0.000 0.464 26 G N 0.170 108.982 108.800 0.020 0.000 2.175 26 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.244 26 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.244 26 G C -0.177 174.870 174.900 0.246 0.000 0.982 26 G CA 0.666 45.831 45.100 0.109 0.000 0.641 26 G HN 2.123 nan 8.290 nan 0.000 0.527 27 F N -2.438 117.511 119.950 -0.002 0.000 2.741 27 F HA 0.662 5.189 4.527 0.000 0.000 0.311 27 F C -0.161 175.733 175.800 0.157 0.000 1.149 27 F CA -0.973 57.062 58.000 0.059 0.000 0.930 27 F CB 0.344 39.334 39.000 -0.017 0.000 1.312 27 F HN 0.029 nan 8.300 nan 0.000 0.450 28 T N 3.516 118.193 114.554 0.205 0.000 2.933 28 T HA 0.036 4.386 4.350 -0.000 0.000 0.263 28 T C 0.841 175.644 174.700 0.171 0.000 0.925 28 T CA 0.177 62.350 62.100 0.122 0.000 1.156 28 T CB -0.741 68.222 68.868 0.158 0.000 0.916 28 T HN 0.576 nan 8.240 nan 0.000 0.601 29 F N 3.599 123.335 119.950 -0.357 0.000 2.120 29 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 29 F C 2.466 178.319 175.800 0.087 0.000 1.095 29 F CA 2.021 59.871 58.000 -0.250 0.000 1.249 29 F CB -0.474 38.314 39.000 -0.354 0.000 0.995 29 F HN 0.559 nan 8.300 nan 0.000 0.480 30 S N -0.914 114.769 115.700 -0.028 0.000 2.474 30 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 30 S C 1.372 175.893 174.600 -0.131 0.000 0.997 30 S CA 0.688 58.814 58.200 -0.123 0.000 0.949 30 S CB -1.122 62.068 63.200 -0.017 0.000 0.766 30 S HN 0.424 nan 8.310 nan 0.000 0.517 31 S N 0.021 115.653 115.700 -0.113 0.000 2.519 31 S HA 0.527 4.997 4.470 -0.000 0.000 0.245 31 S C -0.764 173.506 174.600 -0.549 0.000 1.152 31 S CA -0.854 57.179 58.200 -0.277 0.000 1.175 31 S CB -0.815 62.205 63.200 -0.299 0.000 0.829 31 S HN 0.510 nan 8.310 nan 0.000 0.472 32 Y N 0.101 120.360 120.300 -0.068 0.000 2.519 32 Y HA 0.599 5.149 4.550 -0.000 0.000 0.336 32 Y C 0.061 175.900 175.900 -0.102 0.000 1.089 32 Y CA -1.157 56.916 58.100 -0.045 0.000 1.025 32 Y CB 1.545 40.048 38.460 0.073 0.000 1.318 32 Y HN 0.335 nan 8.280 nan 0.000 0.452 33 A N 4.238 127.124 122.820 0.111 0.000 2.340 33 A HA 0.791 5.111 4.320 -0.000 0.000 0.268 33 A C -0.523 177.114 177.584 0.088 0.000 1.100 33 A CA -0.298 51.796 52.037 0.095 0.000 0.803 33 A CB 0.394 19.498 19.000 0.174 0.000 1.043 33 A HN 0.619 nan 8.150 nan 0.000 0.488 34 M N 0.694 120.323 119.600 0.049 0.000 2.716 34 M HA 0.629 5.109 4.480 -0.000 0.000 0.307 34 M C -0.321 175.963 176.300 -0.028 0.000 1.223 34 M CA -0.356 54.944 55.300 -0.000 0.000 0.871 34 M CB 1.684 34.297 32.600 0.021 0.000 1.739 34 M HN 0.699 nan 8.290 nan 0.000 0.475 35 S N -0.555 115.059 115.700 -0.144 0.000 2.638 35 S HA 0.713 5.183 4.470 -0.000 0.000 0.274 35 S C -2.059 172.375 174.600 -0.276 0.000 1.157 35 S CA -0.795 57.357 58.200 -0.080 0.000 0.826 35 S CB 1.732 64.967 63.200 0.058 0.000 1.139 35 S HN 0.638 nan 8.310 nan 0.000 0.474 36 W N 1.044 122.375 121.300 0.052 0.000 2.656 36 W HA 0.714 5.374 4.660 -0.000 0.000 0.327 36 W C -1.098 175.448 176.519 0.046 0.000 1.041 36 W CA -0.497 56.888 57.345 0.068 0.000 1.229 36 W CB 1.546 31.073 29.460 0.113 0.000 1.397 36 W HN 0.394 nan 8.180 nan 0.000 0.479 37 V N 3.954 124.037 119.914 0.283 0.000 2.789 37 V HA 0.608 4.728 4.120 -0.000 0.000 0.311 37 V C -0.311 175.923 176.094 0.233 0.000 1.073 37 V CA -1.425 61.001 62.300 0.211 0.000 0.921 37 V CB 1.897 33.783 31.823 0.106 0.000 1.009 37 V HN 0.561 nan 8.190 nan 0.000 0.426 38 R N 2.820 123.342 120.500 0.036 0.000 2.637 38 R HA 0.743 5.083 4.340 -0.000 0.000 0.291 38 R C -0.901 175.411 176.300 0.020 0.000 0.963 38 R CA -0.812 55.156 56.100 -0.220 0.000 0.901 38 R CB 2.274 32.045 30.300 -0.882 0.000 1.160 38 R HN 0.712 nan 8.270 nan 0.000 0.457 39 Q N 2.338 122.194 119.800 0.094 0.000 2.325 39 Q HA 0.193 4.533 4.340 -0.000 0.000 0.262 39 Q C -0.588 175.443 176.000 0.051 0.000 0.968 39 Q CA -0.630 55.260 55.803 0.145 0.000 0.877 39 Q CB 1.676 30.585 28.738 0.285 0.000 1.253 39 Q HN 0.810 nan 8.270 nan 0.000 0.448 40 T N 1.198 115.778 114.554 0.043 0.000 2.813 40 T HA 0.235 4.584 4.350 -0.000 0.000 0.297 40 T C -1.893 172.841 174.700 0.057 0.000 1.036 40 T CA -1.331 60.793 62.100 0.040 0.000 1.044 40 T CB 0.691 69.585 68.868 0.043 0.000 0.993 40 T HN 0.446 nan 8.240 nan 0.000 0.535 41 P HA -0.041 nan 4.420 nan 0.000 0.218 41 P C 0.893 178.230 177.300 0.063 0.000 1.148 41 P CA 0.906 64.047 63.100 0.069 0.000 0.822 41 P CB -0.044 31.706 31.700 0.084 0.000 0.784 42 E N -1.090 119.145 120.200 0.058 0.000 2.516 42 E HA -0.013 4.337 4.350 -0.000 0.000 0.199 42 E C 0.530 177.158 176.600 0.047 0.000 1.069 42 E CA 0.206 56.636 56.400 0.051 0.000 0.876 42 E CB -0.462 29.265 29.700 0.046 0.000 0.843 42 E HN -0.046 nan 8.360 nan 0.000 0.530 43 R N -0.325 120.207 120.500 0.053 0.000 3.936 43 R HA -0.167 4.172 4.340 -0.000 0.000 0.366 43 R C -0.639 175.692 176.300 0.051 0.000 1.158 43 R CA 0.455 56.586 56.100 0.052 0.000 0.969 43 R CB -2.132 28.193 30.300 0.041 0.000 1.504 43 R HN 0.259 nan 8.270 nan 0.000 0.538 44 R N 0.549 121.082 120.500 0.054 0.000 2.390 44 R HA 0.396 4.736 4.340 -0.000 0.000 0.291 44 R C 0.441 176.789 176.300 0.080 0.000 1.070 44 R CA -0.450 55.685 56.100 0.059 0.000 1.014 44 R CB 0.630 30.963 30.300 0.055 0.000 1.007 44 R HN -0.021 nan 8.270 nan 0.000 0.466 45 L N 3.265 124.546 121.223 0.098 0.000 2.276 45 L HA 0.285 4.625 4.340 -0.000 0.000 0.286 45 L C 0.029 176.993 176.870 0.157 0.000 1.061 45 L CA 0.084 55.017 54.840 0.155 0.000 0.807 45 L CB 0.924 43.097 42.059 0.191 0.000 1.177 45 L HN 0.493 nan 8.230 nan 0.000 0.429 46 E N 2.958 123.249 120.200 0.152 0.000 2.244 46 E HA 0.094 4.444 4.350 -0.000 0.000 0.260 46 E C -1.364 175.344 176.600 0.180 0.000 0.884 46 E CA -0.780 55.710 56.400 0.150 0.000 0.777 46 E CB 1.813 31.564 29.700 0.084 0.000 1.197 46 E HN 0.427 nan 8.360 nan 0.000 0.416 47 W N 4.035 125.369 121.300 0.056 0.000 2.209 47 W HA 0.035 4.695 4.660 -0.000 0.000 0.344 47 W C -0.138 176.424 176.519 0.071 0.000 1.285 47 W CA 0.468 57.836 57.345 0.038 0.000 1.267 47 W CB 0.599 30.057 29.460 -0.004 0.000 1.167 47 W HN 0.343 nan 8.180 nan 0.000 0.574 48 V N 4.263 123.754 119.914 -0.705 0.000 3.426 48 V HA 0.493 4.612 4.120 -0.000 0.000 0.271 48 V C 0.270 175.973 176.094 -0.652 0.000 1.530 48 V CA 0.490 62.463 62.300 -0.545 0.000 1.021 48 V CB -0.358 31.496 31.823 0.051 0.000 0.824 48 V HN 0.889 nan 8.190 nan 0.000 0.432 49 A N -0.915 121.361 122.820 -0.907 0.000 2.571 49 A HA 0.682 5.001 4.320 -0.000 0.000 0.296 49 A C -0.756 176.737 177.584 -0.152 0.000 1.005 49 A CA -0.140 51.588 52.037 -0.515 0.000 0.682 49 A CB 1.269 20.300 19.000 0.052 0.000 1.292 49 A HN -0.019 nan 8.150 nan 0.000 0.420 50 T N 1.213 115.546 114.554 -0.368 0.000 3.041 50 T HA 0.612 4.961 4.350 -0.000 0.000 0.321 50 T C -1.061 173.469 174.700 -0.283 0.000 1.184 50 T CA -0.197 61.761 62.100 -0.237 0.000 1.050 50 T CB 1.370 69.970 68.868 -0.447 0.000 1.159 50 T HN 1.015 nan 8.240 nan 0.000 0.469 51 I N 1.637 122.188 120.570 -0.031 0.000 2.530 51 I HA 0.574 4.744 4.170 -0.000 0.000 0.297 51 I C -0.026 176.177 176.117 0.145 0.000 1.011 51 I CA -0.276 61.046 61.300 0.037 0.000 1.107 51 I CB 1.907 39.944 38.000 0.061 0.000 1.285 51 I HN 0.512 nan 8.210 nan 0.000 0.436 52 T N 4.427 119.107 114.554 0.210 0.000 2.874 52 T HA 0.187 4.537 4.350 -0.000 0.000 0.281 52 T C 0.336 175.096 174.700 0.101 0.000 0.994 52 T CA -0.101 62.135 62.100 0.226 0.000 1.015 52 T CB 1.183 70.260 68.868 0.349 0.000 1.028 52 T HN 0.693 nan 8.240 nan 0.000 0.523 56 G N 0.926 109.792 108.800 0.111 0.000 2.176 56 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.232 56 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.232 56 G C -0.115 174.882 174.900 0.162 0.000 0.986 56 G CA 0.341 45.512 45.100 0.118 0.000 0.643 56 G HN 0.296 nan 8.290 nan 0.000 0.522 57 Y N 1.891 122.253 120.300 0.103 0.000 2.578 57 Y HA 0.513 5.062 4.550 -0.000 0.000 0.339 57 Y C 0.394 176.403 175.900 0.182 0.000 1.231 57 Y CA 1.163 59.345 58.100 0.137 0.000 1.461 57 Y CB 0.977 39.519 38.460 0.137 0.000 1.323 57 Y HN 0.092 nan 8.280 nan 0.000 0.590 58 T N 7.769 121.866 114.554 -0.763 0.000 2.886 58 T HA 0.613 4.963 4.350 -0.000 0.000 0.292 58 T C -1.672 172.642 174.700 -0.643 0.000 1.012 58 T CA -0.450 61.332 62.100 -0.531 0.000 0.982 58 T CB 0.349 69.106 68.868 -0.186 0.000 1.018 58 T HN 0.540 nan 8.240 nan 0.000 0.451 59 F N 1.818 121.343 119.950 -0.707 0.000 2.631 59 F HA 0.859 5.386 4.527 -0.000 0.000 0.308 59 F C -2.155 173.370 175.800 -0.457 0.000 1.097 59 F CA -1.296 56.485 58.000 -0.366 0.000 0.952 59 F CB 1.220 40.219 39.000 -0.001 0.000 1.307 59 F HN 0.503 nan 8.300 nan 0.000 0.450 60 Y N -0.484 119.901 120.300 0.142 0.000 2.705 60 Y HA 0.690 5.240 4.550 -0.000 0.000 0.332 60 Y C -2.822 173.053 175.900 -0.041 0.000 1.221 60 Y CA -2.592 55.380 58.100 -0.214 0.000 1.059 60 Y CB 1.018 39.316 38.460 -0.270 0.000 1.298 60 Y HN 0.451 nan 8.280 nan 0.000 0.459 61 P HA 0.192 nan 4.420 nan 0.000 0.286 61 P C -0.431 176.864 177.300 -0.009 0.000 1.261 61 P CA -0.260 62.879 63.100 0.065 0.000 0.821 61 P CB 1.648 33.343 31.700 -0.009 0.000 1.013 62 D N 0.772 121.189 120.400 0.028 0.000 2.158 62 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 62 D C 1.820 178.066 176.300 -0.090 0.000 0.995 62 D CA 1.901 55.889 54.000 -0.019 0.000 0.846 62 D CB -0.766 40.040 40.800 0.011 0.000 0.941 62 D HN 0.472 nan 8.370 nan 0.000 0.456 63 S N -0.375 115.267 115.700 -0.097 0.000 2.493 63 S HA -0.087 4.383 4.470 -0.000 0.000 0.243 63 S C 1.778 176.215 174.600 -0.272 0.000 0.991 63 S CA 0.591 58.707 58.200 -0.140 0.000 0.957 63 S CB -0.011 63.126 63.200 -0.105 0.000 0.756 63 S HN 0.149 nan 8.310 nan 0.000 0.521 64 V N 0.117 119.815 119.914 -0.361 0.000 3.562 64 V HA 0.227 4.347 4.120 -0.000 0.000 0.270 64 V C 0.525 176.291 176.094 -0.547 0.000 1.418 64 V CA -0.286 61.619 62.300 -0.659 0.000 1.033 64 V CB 0.112 31.422 31.823 -0.855 0.000 0.820 64 V HN 0.309 nan 8.190 nan 0.000 0.441 65 K N 0.994 121.185 120.400 -0.347 0.000 2.511 65 K HA 0.229 4.549 4.320 -0.000 0.000 0.280 65 K C 1.280 177.732 176.600 -0.246 0.000 1.008 65 K CA 1.101 57.210 56.287 -0.297 0.000 1.050 65 K CB 0.118 32.533 32.500 -0.141 0.000 0.889 65 K HN 0.465 nan 8.250 nan 0.000 0.484 66 G N 2.629 111.283 108.800 -0.244 0.000 2.179 66 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 66 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 66 G C 0.745 175.569 174.900 -0.125 0.000 0.977 66 G CA 0.592 45.601 45.100 -0.152 0.000 0.641 66 G HN 0.713 nan 8.290 nan 0.000 0.533 67 R N -1.729 118.679 120.500 -0.154 0.000 2.444 67 R HA 0.384 4.724 4.340 -0.000 0.000 0.201 67 R C 0.151 176.611 176.300 0.267 0.000 0.861 67 R CA 0.114 56.221 56.100 0.012 0.000 1.034 67 R CB 0.457 30.739 30.300 -0.030 0.000 1.347 67 R HN 0.230 nan 8.270 nan 0.000 0.659 68 F N 0.824 120.592 119.950 -0.303 0.000 2.470 68 F HA 0.502 5.029 4.527 -0.000 0.000 0.329 68 F C 0.057 175.644 175.800 -0.355 0.000 1.072 68 F CA -1.297 56.526 58.000 -0.294 0.000 0.989 68 F CB 1.972 40.822 39.000 -0.250 0.000 1.193 68 F HN -0.295 nan 8.300 nan 0.000 0.481 69 T N 2.154 116.726 114.554 0.030 0.000 3.050 69 T HA 0.461 4.811 4.350 -0.000 0.000 0.310 69 T C -0.629 174.176 174.700 0.175 0.000 0.978 69 T CA -0.570 61.596 62.100 0.111 0.000 1.013 69 T CB 1.226 70.114 68.868 0.032 0.000 1.000 69 T HN 0.266 nan 8.240 nan 0.000 0.447 70 V N 2.670 122.785 119.914 0.335 0.000 2.953 70 V HA 0.869 4.989 4.120 -0.000 0.000 0.304 70 V C 0.504 176.704 176.094 0.176 0.000 1.073 70 V CA -0.647 61.791 62.300 0.230 0.000 1.064 70 V CB 1.205 33.141 31.823 0.190 0.000 1.047 70 V HN 1.094 nan 8.190 nan 0.000 0.478 71 S N 2.251 118.066 115.700 0.191 0.000 2.567 71 S HA 0.766 5.236 4.470 -0.000 0.000 0.270 71 S C -1.091 173.630 174.600 0.202 0.000 1.152 71 S CA -1.251 57.043 58.200 0.156 0.000 0.835 71 S CB 2.193 65.461 63.200 0.112 0.000 1.115 71 S HN 1.106 nan 8.310 nan 0.000 0.459 72 R N 0.260 120.869 120.500 0.183 0.000 2.673 72 R HA 0.655 4.995 4.340 -0.000 0.000 0.281 72 R C -1.986 174.444 176.300 0.215 0.000 0.991 72 R CA -0.683 55.569 56.100 0.254 0.000 0.896 72 R CB 1.713 32.161 30.300 0.246 0.000 1.201 72 R HN 0.590 nan 8.270 nan 0.000 0.457 73 D N 2.128 122.672 120.400 0.241 0.000 2.460 73 D HA 0.187 4.827 4.640 -0.000 0.000 0.268 73 D C -0.106 176.315 176.300 0.203 0.000 1.153 73 D CA -0.324 53.769 54.000 0.156 0.000 0.929 73 D CB 0.486 41.334 40.800 0.079 0.000 1.015 73 D HN 0.701 nan 8.370 nan 0.000 0.502 74 N N 1.175 120.022 118.700 0.246 0.000 2.094 74 N HA -0.241 4.499 4.740 -0.000 0.000 0.191 74 N C 1.799 177.399 175.510 0.150 0.000 1.023 74 N CA 1.392 54.611 53.050 0.282 0.000 0.857 74 N CB 0.238 38.826 38.487 0.169 0.000 1.013 74 N HN 0.377 nan 8.380 nan 0.000 0.426 75 A N 1.608 124.476 122.820 0.082 0.000 1.883 75 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 75 A C 2.012 179.597 177.584 0.002 0.000 1.186 75 A CA 1.302 53.360 52.037 0.035 0.000 0.624 75 A CB -0.319 18.697 19.000 0.026 0.000 0.822 75 A HN 0.249 nan 8.150 nan 0.000 0.444 76 R N -1.105 119.390 120.500 -0.009 0.000 2.310 76 R HA 0.070 4.410 4.340 -0.000 0.000 0.202 76 R C -0.371 175.843 176.300 -0.142 0.000 0.933 76 R CA 0.346 56.412 56.100 -0.057 0.000 1.054 76 R CB -0.135 30.141 30.300 -0.041 0.000 0.985 76 R HN 0.589 nan 8.270 nan 0.000 0.489 77 N N 0.468 119.064 118.700 -0.174 0.000 2.738 77 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 77 N C -1.407 173.593 175.510 -0.850 0.000 1.047 77 N CA 1.353 54.079 53.050 -0.541 0.000 0.707 77 N CB -0.972 37.248 38.487 -0.445 0.000 0.937 77 N HN 0.100 nan 8.380 nan 0.000 0.545 78 T N 0.358 114.616 114.554 -0.493 0.000 2.848 78 T HA 0.472 4.822 4.350 -0.000 0.000 0.285 78 T C -0.086 174.637 174.700 0.039 0.000 0.995 78 T CA -0.624 61.308 62.100 -0.280 0.000 0.970 78 T CB 2.018 70.833 68.868 -0.088 0.000 0.976 78 T HN 0.146 nan 8.240 nan 0.000 0.441 79 L N 3.930 125.236 121.223 0.138 0.000 2.307 79 L HA 0.548 4.888 4.340 -0.000 0.000 0.282 79 L C -0.519 176.598 176.870 0.412 0.000 1.051 79 L CA -0.590 54.474 54.840 0.375 0.000 0.804 79 L CB 0.825 43.066 42.059 0.303 0.000 1.197 79 L HN 0.603 nan 8.230 nan 0.000 0.431 80 N N 4.233 123.181 118.700 0.413 0.000 2.328 80 N HA 0.550 5.290 4.740 -0.000 0.000 0.299 80 N C -1.574 174.042 175.510 0.178 0.000 1.179 80 N CA -0.517 52.699 53.050 0.277 0.000 0.793 80 N CB 2.833 41.393 38.487 0.122 0.000 1.366 80 N HN 0.332 nan 8.380 nan 0.000 0.493 81 L N 1.960 123.052 121.223 -0.218 0.000 2.504 81 L HA 0.276 4.615 4.340 -0.000 0.000 0.265 81 L C -1.060 175.518 176.870 -0.487 0.000 0.975 81 L CA -0.420 54.090 54.840 -0.551 0.000 0.864 81 L CB 1.504 42.676 42.059 -1.479 0.000 1.212 81 L HN 0.461 nan 8.230 nan 0.000 0.416 82 Q N 4.752 124.363 119.800 -0.315 0.000 2.296 82 Q HA 0.703 5.043 4.340 -0.000 0.000 0.257 82 Q C -1.402 174.380 176.000 -0.363 0.000 0.942 82 Q CA 0.197 55.831 55.803 -0.282 0.000 0.939 82 Q CB 1.195 29.845 28.738 -0.147 0.000 1.198 82 Q HN 0.673 nan 8.270 nan 0.000 0.429 83 M N 2.303 121.635 119.600 -0.447 0.000 2.253 83 M HA 0.533 5.013 4.480 -0.000 0.000 0.314 83 M C -0.741 175.432 176.300 -0.211 0.000 1.019 83 M CA -0.544 54.454 55.300 -0.504 0.000 0.932 83 M CB 2.229 34.287 32.600 -0.904 0.000 1.606 83 M HN 0.488 nan 8.290 nan 0.000 0.430 84 S N 0.322 115.998 115.700 -0.040 0.000 2.677 84 S HA 0.540 5.010 4.470 -0.000 0.000 0.304 84 S C 0.160 174.784 174.600 0.040 0.000 1.108 84 S CA -0.873 57.316 58.200 -0.018 0.000 0.944 84 S CB 1.783 64.971 63.200 -0.020 0.000 1.127 84 S HN 0.786 nan 8.310 nan 0.000 0.511 85 S N 0.355 116.063 115.700 0.013 0.000 3.559 85 S HA -0.152 4.318 4.470 -0.000 0.000 0.369 85 S C 0.096 174.728 174.600 0.052 0.000 0.987 85 S CA 0.117 58.330 58.200 0.021 0.000 1.187 85 S CB -1.705 61.502 63.200 0.011 0.000 0.914 85 S HN 0.529 nan 8.310 nan 0.000 0.480 86 L N 0.939 122.191 121.223 0.049 0.000 2.485 86 L HA 0.219 4.559 4.340 -0.000 0.000 0.275 86 L C 1.096 178.004 176.870 0.064 0.000 1.207 86 L CA 0.616 55.502 54.840 0.076 0.000 0.855 86 L CB 0.327 42.397 42.059 0.018 0.000 1.114 86 L HN 0.324 nan 8.230 nan 0.000 0.485 87 R N 0.731 121.281 120.500 0.085 0.000 2.686 87 R HA 0.187 4.526 4.340 -0.000 0.000 0.286 87 R C 0.946 177.293 176.300 0.078 0.000 0.969 87 R CA -0.281 55.857 56.100 0.064 0.000 0.898 87 R CB 1.853 32.181 30.300 0.047 0.000 1.183 87 R HN 0.751 nan 8.270 nan 0.000 0.456 88 S N 1.865 117.604 115.700 0.066 0.000 2.399 88 S HA -0.250 4.220 4.470 -0.000 0.000 0.235 88 S C 1.381 176.034 174.600 0.088 0.000 1.063 88 S CA 2.168 60.414 58.200 0.077 0.000 1.070 88 S CB -0.154 63.084 63.200 0.063 0.000 0.904 88 S HN 0.779 nan 8.310 nan 0.000 0.456 89 E N 0.613 120.859 120.200 0.076 0.000 2.526 89 E HA -0.070 4.280 4.350 -0.000 0.000 0.198 89 E C 0.651 177.314 176.600 0.105 0.000 1.091 89 E CA 0.745 57.192 56.400 0.078 0.000 0.880 89 E CB -0.452 29.280 29.700 0.054 0.000 0.873 89 E HN 0.605 nan 8.360 nan 0.000 0.527 90 D N 1.647 122.133 120.400 0.142 0.000 2.271 90 D HA -0.067 4.573 4.640 -0.000 0.000 0.206 90 D C 0.694 177.156 176.300 0.270 0.000 0.967 90 D CA 0.864 55.002 54.000 0.230 0.000 0.867 90 D CB -0.045 40.922 40.800 0.279 0.000 0.960 90 D HN 0.311 nan 8.370 nan 0.000 0.509 91 T N 0.085 114.759 114.554 0.200 0.000 2.849 91 T HA 0.313 4.663 4.350 -0.000 0.000 0.289 91 T C -0.093 174.720 174.700 0.188 0.000 1.010 91 T CA 0.128 62.350 62.100 0.203 0.000 1.161 91 T CB 0.450 69.406 68.868 0.147 0.000 0.989 91 T HN 0.152 nan 8.240 nan 0.000 0.523 92 A N 4.117 127.084 122.820 0.246 0.000 2.490 92 A HA 0.595 4.915 4.320 -0.000 0.000 0.292 92 A C -0.807 176.860 177.584 0.139 0.000 1.047 92 A CA -0.932 51.159 52.037 0.091 0.000 0.632 92 A CB 0.814 19.739 19.000 -0.124 0.000 1.323 92 A HN 1.030 nan 8.150 nan 0.000 0.448 93 M N 1.023 120.625 119.600 0.004 0.000 2.120 93 M HA 0.680 5.160 4.480 -0.000 0.000 0.354 93 M C -1.846 174.382 176.300 -0.120 0.000 1.287 93 M CA -0.390 54.890 55.300 -0.033 0.000 1.103 93 M CB -0.717 31.817 32.600 -0.109 0.000 1.623 93 M HN 0.378 nan 8.290 nan 0.000 0.471 94 F N 5.726 125.618 119.950 -0.096 0.000 2.415 94 F HA 0.483 5.010 4.527 -0.000 0.000 0.348 94 F C -0.944 174.928 175.800 0.121 0.000 1.119 94 F CA -0.130 57.927 58.000 0.094 0.000 1.069 94 F CB 0.654 39.712 39.000 0.096 0.000 1.124 94 F HN 0.469 nan 8.300 nan 0.000 0.472 95 Y N 1.306 121.870 120.300 0.440 0.000 2.509 95 Y HA 0.561 5.111 4.550 -0.000 0.000 0.341 95 Y C 0.044 175.943 175.900 -0.001 0.000 1.038 95 Y CA -1.337 56.928 58.100 0.275 0.000 1.089 95 Y CB 1.504 40.141 38.460 0.295 0.000 1.241 95 Y HN 0.641 nan 8.280 nan 0.000 0.468 96 c N 0.190 118.690 118.600 -0.166 0.000 2.376 96 c HA 0.932 5.502 4.570 -0.000 0.000 0.335 96 c C 0.166 174.018 174.090 -0.397 0.000 1.229 96 c CA -0.697 55.202 56.329 -0.717 0.000 1.867 96 c CB 0.111 42.036 42.510 -0.976 0.000 2.319 96 c HN 0.916 nan 8.230 nan 0.000 0.515 97 T N -0.152 114.117 114.554 -0.475 0.000 2.916 97 T HA 0.659 5.008 4.350 -0.000 0.000 0.292 97 T C -0.863 173.652 174.700 -0.308 0.000 1.055 97 T CA -0.665 61.135 62.100 -0.501 0.000 1.009 97 T CB 1.601 69.956 68.868 -0.856 0.000 1.118 97 T HN 1.041 nan 8.240 nan 0.000 0.497 98 R N 0.504 120.852 120.500 -0.253 0.000 2.514 98 R HA 0.357 4.697 4.340 -0.000 0.000 0.301 98 R C -0.730 175.488 176.300 -0.138 0.000 0.962 98 R CA -0.606 55.385 56.100 -0.182 0.000 0.882 98 R CB 1.000 31.109 30.300 -0.319 0.000 1.143 98 R HN 0.610 nan 8.270 nan 0.000 0.452 99 E N 3.375 123.558 120.200 -0.028 0.000 1.856 99 E HA 0.095 4.445 4.350 -0.000 0.000 0.263 99 E C 0.720 177.366 176.600 0.077 0.000 1.137 99 E CA -0.060 56.363 56.400 0.038 0.000 1.007 99 E CB 1.187 30.955 29.700 0.113 0.000 1.117 99 E HN 0.942 nan 8.360 nan 0.000 0.438 100 G N 2.109 110.902 108.800 -0.013 0.000 2.484 100 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.218 100 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.218 100 G C 0.902 175.897 174.900 0.158 0.000 1.130 100 G CA -0.157 44.950 45.100 0.012 0.000 0.784 100 G HN 0.394 nan 8.290 nan 0.000 0.543 101 L N 1.912 123.187 121.223 0.086 0.000 2.436 101 L HA 0.115 4.454 4.340 -0.000 0.000 0.244 101 L C 1.784 178.689 176.870 0.058 0.000 1.396 101 L CA -0.852 54.030 54.840 0.069 0.000 1.217 101 L CB -0.288 41.795 42.059 0.040 0.000 1.420 101 L HN 0.046 nan 8.230 nan 0.000 0.434 102 L N 2.491 123.786 121.223 0.120 0.000 2.199 102 L HA -0.329 4.010 4.340 -0.000 0.000 0.248 102 L C 1.572 178.398 176.870 -0.072 0.000 1.116 102 L CA 2.193 57.030 54.840 -0.005 0.000 0.843 102 L CB -0.334 41.718 42.059 -0.011 0.000 0.961 102 L HN 0.476 nan 8.230 nan 0.000 0.441 103 L N -0.545 120.649 121.223 -0.047 0.000 2.928 103 L HA 0.196 4.536 4.340 -0.000 0.000 0.236 103 L C -0.618 176.231 176.870 -0.036 0.000 1.290 103 L CA 0.130 54.937 54.840 -0.056 0.000 1.099 103 L CB -0.583 41.449 42.059 -0.046 0.000 1.437 103 L HN 0.512 nan 8.230 nan 0.000 0.493 104 D N -1.056 119.327 120.400 -0.028 0.000 2.452 104 D HA 0.143 4.783 4.640 -0.000 0.000 0.226 104 D C -0.275 176.053 176.300 0.047 0.000 1.366 104 D CA -0.368 53.640 54.000 0.013 0.000 0.986 104 D CB 0.631 41.444 40.800 0.021 0.000 1.420 104 D HN 0.020 nan 8.370 nan 0.000 0.583 105 Y N 1.382 121.594 120.300 -0.148 0.000 3.447 105 Y HA -0.328 4.222 4.550 -0.000 0.000 0.382 105 Y C -0.082 175.708 175.900 -0.184 0.000 1.051 105 Y CA 0.706 58.694 58.100 -0.188 0.000 1.346 105 Y CB 0.185 38.615 38.460 -0.051 0.000 0.951 105 Y HN 0.384 nan 8.280 nan 0.000 0.575 106 F N 1.046 120.695 119.950 -0.502 0.000 2.518 106 F HA 0.367 4.893 4.527 -0.001 0.000 0.359 106 F C 0.599 176.353 175.800 -0.076 0.000 1.118 106 F CA 1.079 58.893 58.000 -0.310 0.000 1.287 106 F CB 0.901 39.623 39.000 -0.462 0.000 1.132 106 F HN 0.250 nan 8.300 nan 0.000 0.587 107 T N 3.214 117.845 114.554 0.129 0.000 3.588 107 T HA 0.152 4.502 4.350 -0.000 0.000 0.428 107 T C -0.767 173.945 174.700 0.020 0.000 1.584 107 T CA -0.896 61.246 62.100 0.071 0.000 1.128 107 T CB 0.638 69.547 68.868 0.067 0.000 1.488 107 T HN 0.389 nan 8.240 nan 0.000 0.460 108 M N 2.957 122.551 119.600 -0.010 0.000 2.108 108 M HA 0.286 4.766 4.480 -0.000 0.000 0.354 108 M C 0.886 177.153 176.300 -0.054 0.000 1.229 108 M CA -0.543 54.705 55.300 -0.085 0.000 1.081 108 M CB 0.814 33.287 32.600 -0.211 0.000 1.606 108 M HN 0.629 nan 8.290 nan 0.000 0.467 109 D N 2.497 122.826 120.400 -0.118 0.000 2.129 109 D HA -0.015 4.625 4.640 -0.000 0.000 0.220 109 D C -0.408 175.723 176.300 -0.282 0.000 0.988 109 D CA 1.614 55.498 54.000 -0.193 0.000 0.904 109 D CB 0.287 40.997 40.800 -0.150 0.000 1.018 109 D HN 0.415 nan 8.370 nan 0.000 0.444 110 Y N -1.490 118.754 120.300 -0.094 0.000 2.457 110 Y HA 0.344 4.894 4.550 -0.000 0.000 0.333 110 Y C -0.320 175.590 175.900 0.017 0.000 1.119 110 Y CA -0.920 57.188 58.100 0.013 0.000 1.143 110 Y CB 1.208 39.598 38.460 -0.117 0.000 1.230 110 Y HN -0.006 nan 8.280 nan 0.000 0.469 111 W N 0.326 121.651 121.300 0.042 0.000 2.706 111 W HA 0.680 5.340 4.660 0.000 0.000 0.346 111 W C 0.333 176.903 176.519 0.084 0.000 1.071 111 W CA -1.243 56.099 57.345 -0.005 0.000 1.206 111 W CB 1.092 30.457 29.460 -0.159 0.000 1.413 111 W HN 0.654 nan 8.180 nan 0.000 0.542 112 G N 0.252 109.264 108.800 0.353 0.000 2.510 112 G HA2 0.309 4.269 3.960 -0.000 0.000 0.280 112 G HA3 0.309 4.269 3.960 -0.000 0.000 0.280 112 G C 0.398 175.538 174.900 0.400 0.000 1.386 112 G CA -0.369 44.907 45.100 0.292 0.000 1.047 112 G HN 0.588 nan 8.290 nan 0.000 0.527 113 Q N -1.518 118.440 119.800 0.264 0.000 2.311 113 Q HA 0.379 4.719 4.340 -0.000 0.000 0.203 113 Q C 1.061 177.168 176.000 0.178 0.000 0.954 113 Q CA 0.554 56.492 55.803 0.224 0.000 0.885 113 Q CB -0.010 28.798 28.738 0.117 0.000 0.963 113 Q HN 1.435 nan 8.270 nan 0.000 0.471 114 G N -0.260 108.591 108.800 0.086 0.000 2.719 114 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 114 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 114 G C -0.863 173.977 174.900 -0.100 0.000 1.201 114 G CA -0.269 44.660 45.100 -0.284 0.000 0.768 114 G HN 0.250 nan 8.290 nan 0.000 0.629 115 T N 0.147 114.674 114.554 -0.044 0.000 2.881 115 T HA 0.666 5.016 4.350 -0.000 0.000 0.290 115 T C 0.264 174.973 174.700 0.016 0.000 1.000 115 T CA 0.546 62.646 62.100 -0.000 0.000 0.978 115 T CB 1.432 70.320 68.868 0.033 0.000 0.997 115 T HN 1.499 nan 8.240 nan 0.000 0.443 116 S N 2.853 118.542 115.700 -0.017 0.000 2.545 116 S HA 0.630 5.100 4.470 -0.000 0.000 0.275 116 S C -0.335 174.258 174.600 -0.012 0.000 1.299 116 S CA -0.510 57.693 58.200 0.005 0.000 1.048 116 S CB 0.373 63.551 63.200 -0.036 0.000 0.938 116 S HN 0.898 nan 8.310 nan 0.000 0.496 117 V N 3.897 123.837 119.914 0.043 0.000 2.569 117 V HA 0.728 4.848 4.120 -0.000 0.000 0.301 117 V C -0.674 175.443 176.094 0.038 0.000 1.044 117 V CA -0.293 61.991 62.300 -0.027 0.000 0.874 117 V CB 1.743 33.447 31.823 -0.197 0.000 1.002 117 V HN 0.770 nan 8.190 nan 0.000 0.424 118 T N 5.772 120.327 114.554 0.001 0.000 2.779 118 T HA 0.626 4.976 4.350 -0.000 0.000 0.280 118 T C -0.466 174.272 174.700 0.063 0.000 0.987 118 T CA -0.341 61.785 62.100 0.043 0.000 0.966 118 T CB 1.501 70.363 68.868 -0.010 0.000 0.933 118 T HN 0.749 nan 8.240 nan 0.000 0.442 119 V N 3.356 123.327 119.914 0.095 0.000 2.347 119 V HA 0.778 4.898 4.120 -0.000 0.000 0.280 119 V C 0.100 176.270 176.094 0.126 0.000 1.021 119 V CA -0.268 62.084 62.300 0.088 0.000 0.847 119 V CB 1.139 33.007 31.823 0.075 0.000 0.990 119 V HN 0.946 nan 8.190 nan 0.000 0.444 120 S N 3.534 119.320 115.700 0.142 0.000 2.615 120 S HA 0.631 5.101 4.470 -0.000 0.000 0.268 120 S C -0.513 174.150 174.600 0.106 0.000 1.146 120 S CA -0.425 57.866 58.200 0.152 0.000 0.818 120 S CB 2.149 65.521 63.200 0.287 0.000 1.111 120 S HN 0.580 nan 8.310 nan 0.000 0.465 128 K N 1.225 121.538 120.400 -0.145 0.000 2.143 128 K HA 0.543 4.863 4.320 -0.000 0.000 0.272 128 K C 0.461 177.173 176.600 0.188 0.000 1.001 128 K CA 0.136 56.447 56.287 0.040 0.000 0.915 128 K CB 1.464 33.972 32.500 0.014 0.000 1.047 128 K HN 1.039 nan 8.250 nan 0.000 0.458 129 T N 1.332 116.064 114.554 0.296 0.000 2.908 129 T HA 0.097 4.447 4.350 -0.000 0.000 0.301 129 T C -0.384 174.485 174.700 0.282 0.000 1.019 129 T CA 0.408 62.737 62.100 0.381 0.000 1.152 129 T CB -0.012 69.011 68.868 0.258 0.000 0.966 129 T HN 0.445 nan 8.240 nan 0.000 0.540 130 T N 7.880 122.634 114.554 0.334 0.000 2.881 130 T HA 0.525 4.875 4.350 -0.000 0.000 0.290 130 T C -2.743 172.063 174.700 0.176 0.000 1.000 130 T CA -1.013 61.211 62.100 0.208 0.000 0.978 130 T CB 1.896 70.852 68.868 0.147 0.000 0.997 130 T HN 0.454 nan 8.240 nan 0.000 0.443 131 P HA 0.268 nan 4.420 nan 0.000 0.272 131 P C -2.500 174.798 177.300 -0.003 0.000 1.230 131 P CA -1.250 61.886 63.100 0.060 0.000 0.788 131 P CB -0.058 31.681 31.700 0.067 0.000 0.949 132 P HA 0.224 nan 4.420 nan 0.000 0.283 132 P C -1.008 176.233 177.300 -0.097 0.000 1.271 132 P CA -0.423 62.651 63.100 -0.042 0.000 0.841 132 P CB 1.077 32.682 31.700 -0.159 0.000 1.122 133 S N 0.117 115.727 115.700 -0.150 0.000 2.449 133 S HA 0.392 4.862 4.470 -0.000 0.000 0.310 133 S C -0.244 174.002 174.600 -0.589 0.000 1.096 133 S CA -0.587 57.390 58.200 -0.372 0.000 1.095 133 S CB 0.883 63.859 63.200 -0.373 0.000 1.007 133 S HN 0.180 nan 8.310 nan 0.000 0.474 134 V N 4.837 124.412 119.914 -0.565 0.000 2.311 134 V HA 0.388 4.508 4.120 -0.000 0.000 0.275 134 V C -1.307 174.536 176.094 -0.418 0.000 1.022 134 V CA -0.639 61.410 62.300 -0.419 0.000 0.830 134 V CB -0.142 31.545 31.823 -0.226 0.000 1.012 134 V HN 0.753 nan 8.190 nan 0.000 0.452 135 Y N 5.549 125.865 120.300 0.027 0.000 2.360 135 Y HA 0.585 5.135 4.550 -0.000 0.000 0.337 135 Y C -2.265 173.666 175.900 0.051 0.000 1.039 135 Y CA -3.360 54.762 58.100 0.036 0.000 1.109 135 Y CB 1.258 39.742 38.460 0.040 0.000 1.201 135 Y HN 0.436 nan 8.280 nan 0.000 0.458 136 P HA 0.314 nan 4.420 nan 0.000 0.277 136 P C -0.980 176.421 177.300 0.168 0.000 1.240 136 P CA -0.318 62.885 63.100 0.172 0.000 0.798 136 P CB 0.833 32.617 31.700 0.139 0.000 0.979 137 L N 1.685 123.012 121.223 0.174 0.000 2.401 137 L HA 0.695 5.035 4.340 -0.000 0.000 0.263 137 L C -0.093 176.847 176.870 0.118 0.000 1.004 137 L CA -0.547 54.377 54.840 0.141 0.000 0.881 137 L CB 1.189 43.343 42.059 0.157 0.000 1.219 137 L HN 0.355 nan 8.230 nan 0.000 0.441 138 A N 4.113 126.985 122.820 0.087 0.000 2.380 138 A HA 0.992 5.312 4.320 -0.000 0.000 0.315 138 A C -2.228 175.383 177.584 0.045 0.000 1.101 138 A CA -1.033 51.043 52.037 0.065 0.000 0.771 138 A CB 0.993 20.031 19.000 0.063 0.000 1.287 138 A HN 0.506 nan 8.150 nan 0.000 0.436 148 M N 2.448 122.041 119.600 -0.011 0.000 2.465 148 M HA 0.758 5.238 4.480 -0.000 0.000 0.316 148 M C -1.071 175.219 176.300 -0.017 0.000 1.121 148 M CA -0.762 54.528 55.300 -0.018 0.000 0.934 148 M CB 1.805 34.396 32.600 -0.015 0.000 1.692 148 M HN 0.307 nan 8.290 nan 0.000 0.444 149 V N 2.335 122.232 119.914 -0.028 0.000 2.656 149 V HA 0.713 4.833 4.120 -0.000 0.000 0.307 149 V C -0.830 175.238 176.094 -0.043 0.000 1.051 149 V CA -0.091 62.193 62.300 -0.027 0.000 0.893 149 V CB 2.352 34.160 31.823 -0.025 0.000 0.999 149 V HN 0.938 nan 8.190 nan 0.000 0.426 150 T N 7.727 122.264 114.554 -0.029 0.000 2.797 150 T HA 0.741 5.091 4.350 -0.000 0.000 0.279 150 T C -0.972 173.710 174.700 -0.029 0.000 0.991 150 T CA -0.231 61.847 62.100 -0.037 0.000 0.979 150 T CB 1.167 70.038 68.868 0.006 0.000 0.943 150 T HN 0.427 nan 8.240 nan 0.000 0.444 151 L N 1.925 123.103 121.223 -0.076 0.000 2.283 151 L HA 0.984 5.324 4.340 -0.000 0.000 0.259 151 L C 0.653 177.536 176.870 0.021 0.000 1.027 151 L CA -0.476 54.349 54.840 -0.025 0.000 0.828 151 L CB 1.789 43.816 42.059 -0.054 0.000 1.380 151 L HN 0.848 nan 8.230 nan 0.000 0.425 152 G N -1.353 107.568 108.800 0.200 0.000 2.682 152 G HA2 0.628 4.588 3.960 -0.000 0.000 0.303 152 G HA3 0.628 4.588 3.960 -0.000 0.000 0.303 152 G C -2.071 173.110 174.900 0.469 0.000 1.341 152 G CA -0.380 44.952 45.100 0.387 0.000 0.784 152 G HN 0.617 nan 8.290 nan 0.000 0.497 153 c N -0.362 118.470 118.600 0.387 0.000 2.782 153 c HA 0.671 5.241 4.570 -0.000 0.000 0.328 153 c C -0.547 173.647 174.090 0.174 0.000 1.145 153 c CA -0.565 55.889 56.329 0.210 0.000 1.358 153 c CB 0.987 43.511 42.510 0.023 0.000 1.841 153 c HN 0.738 nan 8.230 nan 0.000 0.477 154 L N 4.051 125.365 121.223 0.152 0.000 2.294 154 L HA 0.679 5.019 4.340 -0.000 0.000 0.283 154 L C -0.943 175.978 176.870 0.085 0.000 1.015 154 L CA -0.215 54.721 54.840 0.160 0.000 0.831 154 L CB 0.971 43.167 42.059 0.229 0.000 1.217 154 L HN 0.528 nan 8.230 nan 0.000 0.420 155 V N 5.662 125.629 119.914 0.089 0.000 2.350 155 V HA 0.428 4.547 4.120 -0.000 0.000 0.276 155 V C -0.005 176.203 176.094 0.191 0.000 1.028 155 V CA -0.504 61.828 62.300 0.055 0.000 0.860 155 V CB 1.282 33.111 31.823 0.010 0.000 0.990 155 V HN 0.680 nan 8.190 nan 0.000 0.453 156 K N 3.061 123.548 120.400 0.145 0.000 2.435 156 K HA 0.634 4.954 4.320 -0.000 0.000 0.251 156 K C 0.653 177.339 176.600 0.144 0.000 0.954 156 K CA -0.047 56.342 56.287 0.170 0.000 0.820 156 K CB 2.015 34.620 32.500 0.174 0.000 1.292 156 K HN 0.899 nan 8.250 nan 0.000 0.436 157 G N 2.451 111.291 108.800 0.066 0.000 2.273 157 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.280 157 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.280 157 G C -0.651 174.277 174.900 0.047 0.000 1.047 157 G CA 1.233 46.346 45.100 0.022 0.000 0.869 157 G HN 0.615 nan 8.290 nan 0.000 0.502 158 Y N -2.289 118.035 120.300 0.041 0.000 2.567 158 Y HA 0.878 5.427 4.550 -0.000 0.000 0.333 158 Y C -0.452 175.594 175.900 0.243 0.000 1.106 158 Y CA -3.183 54.907 58.100 -0.017 0.000 1.157 158 Y CB 1.459 39.728 38.460 -0.318 0.000 1.277 158 Y HN 0.385 nan 8.280 nan 0.000 0.490 159 F N 3.326 123.417 119.950 0.234 0.000 2.654 159 F HA 0.588 5.115 4.527 -0.000 0.000 0.314 159 F C -2.980 173.085 175.800 0.441 0.000 1.116 159 F CA -1.876 56.322 58.000 0.329 0.000 1.017 159 F CB 2.316 41.389 39.000 0.122 0.000 1.285 159 F HN 0.472 nan 8.300 nan 0.000 0.448 160 P HA 0.301 nan 4.420 nan 0.000 0.349 160 P C -0.969 176.337 177.300 0.011 0.000 1.263 160 P CA -0.141 62.555 63.100 -0.674 0.000 0.783 160 P CB 1.356 32.457 31.700 -0.997 0.000 1.657 161 E N -0.021 120.043 120.200 -0.227 0.000 2.345 161 E HA 0.330 4.680 4.350 -0.000 0.000 0.259 161 E C -1.765 174.775 176.600 -0.100 0.000 1.117 161 E CA -1.214 55.075 56.400 -0.186 0.000 0.913 161 E CB -0.111 29.362 29.700 -0.379 0.000 1.057 161 E HN 0.417 nan 8.360 nan 0.000 0.432 162 P HA 0.426 nan 4.420 nan 0.000 0.319 162 P C -1.084 176.178 177.300 -0.064 0.000 1.291 162 P CA -0.614 62.439 63.100 -0.078 0.000 0.817 162 P CB 1.568 33.218 31.700 -0.083 0.000 1.349 163 V N -0.517 119.326 119.914 -0.119 0.000 2.851 163 V HA 0.487 4.607 4.120 -0.000 0.000 0.307 163 V C -0.846 175.165 176.094 -0.139 0.000 1.129 163 V CA -0.394 61.796 62.300 -0.183 0.000 0.932 163 V CB 2.075 33.620 31.823 -0.463 0.000 1.024 163 V HN 0.885 nan 8.190 nan 0.000 0.426 164 T N 3.237 117.715 114.554 -0.127 0.000 2.824 164 T HA 0.816 5.166 4.350 -0.000 0.000 0.280 164 T C -0.837 173.784 174.700 -0.133 0.000 0.995 164 T CA -0.663 61.373 62.100 -0.105 0.000 1.009 164 T CB 1.538 70.355 68.868 -0.085 0.000 0.955 164 T HN 0.611 nan 8.240 nan 0.000 0.452 165 V N 3.713 123.552 119.914 -0.125 0.000 2.483 165 V HA 0.730 4.850 4.120 -0.000 0.000 0.297 165 V C 0.328 176.314 176.094 -0.181 0.000 1.027 165 V CA -0.667 61.520 62.300 -0.188 0.000 0.855 165 V CB 1.644 33.365 31.823 -0.171 0.000 0.995 165 V HN 1.306 nan 8.190 nan 0.000 0.424 166 T N 0.354 114.755 114.554 -0.256 0.000 2.901 166 T HA 0.748 5.098 4.350 -0.000 0.000 0.293 166 T C -1.265 173.247 174.700 -0.313 0.000 1.084 166 T CA -0.704 61.298 62.100 -0.164 0.000 1.008 166 T CB 1.909 70.731 68.868 -0.076 0.000 1.170 166 T HN 0.422 nan 8.240 nan 0.000 0.509 167 W N 0.355 121.643 121.300 -0.021 0.000 2.639 167 W HA 0.541 5.201 4.660 -0.000 0.000 0.347 167 W C 0.082 176.592 176.519 -0.015 0.000 1.067 167 W CA -0.470 56.866 57.345 -0.015 0.000 1.218 167 W CB 0.858 30.308 29.460 -0.017 0.000 1.393 167 W HN 0.762 nan 8.180 nan 0.000 0.557 168 N N 1.528 120.374 118.700 0.242 0.000 2.698 168 N HA -0.243 4.497 4.740 -0.000 0.000 0.258 168 N C 0.203 175.757 175.510 0.073 0.000 0.978 168 N CA 1.626 54.756 53.050 0.133 0.000 0.777 168 N CB -1.508 37.056 38.487 0.129 0.000 0.907 168 N HN 0.548 nan 8.380 nan 0.000 0.543 169 S N -2.595 113.125 115.700 0.033 0.000 3.419 169 S HA -0.183 4.287 4.470 -0.000 0.000 0.350 169 S C 1.417 176.027 174.600 0.016 0.000 1.128 169 S CA 1.963 60.167 58.200 0.007 0.000 0.999 169 S CB -1.433 61.770 63.200 0.005 0.000 0.923 169 S HN 1.450 nan 8.310 nan 0.000 0.522 170 G N -1.246 107.578 108.800 0.039 0.000 2.238 170 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 170 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 170 G C 0.891 175.822 174.900 0.052 0.000 0.996 170 G CA 0.636 45.760 45.100 0.041 0.000 0.632 170 G HN 0.715 nan 8.290 nan 0.000 0.503 171 S N 0.177 115.911 115.700 0.057 0.000 2.343 171 S HA 0.086 4.555 4.470 -0.000 0.000 0.219 171 S C 1.241 175.869 174.600 0.046 0.000 1.033 171 S CA 0.811 59.038 58.200 0.045 0.000 1.014 171 S CB -0.207 63.018 63.200 0.042 0.000 0.915 171 S HN 0.459 nan 8.310 nan 0.000 0.435 172 L N 2.307 123.574 121.223 0.074 0.000 2.485 172 L HA 0.124 4.463 4.340 -0.000 0.000 0.279 172 L C 0.770 177.666 176.870 0.044 0.000 1.124 172 L CA -0.367 54.496 54.840 0.039 0.000 0.888 172 L CB 0.617 42.690 42.059 0.024 0.000 1.217 172 L HN 0.216 nan 8.230 nan 0.000 0.464 173 S N 0.278 115.979 115.700 0.002 0.000 2.655 173 S HA 0.019 4.489 4.470 -0.000 0.000 0.231 173 S C 0.781 175.349 174.600 -0.054 0.000 1.044 173 S CA 0.032 58.230 58.200 -0.004 0.000 0.910 173 S CB 0.333 63.531 63.200 -0.004 0.000 0.833 173 S HN 0.755 nan 8.310 nan 0.000 0.581 174 S N 1.052 116.712 115.700 -0.066 0.000 2.568 174 S HA 0.450 4.920 4.470 -0.000 0.000 0.282 174 S C 1.149 175.657 174.600 -0.154 0.000 1.338 174 S CA 0.231 58.374 58.200 -0.095 0.000 1.045 174 S CB 0.341 63.500 63.200 -0.069 0.000 0.873 174 S HN 1.212 nan 8.310 nan 0.000 0.516 175 G N 0.525 109.203 108.800 -0.204 0.000 2.198 175 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.260 175 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.260 175 G C -0.101 174.556 174.900 -0.405 0.000 1.025 175 G CA 0.105 45.038 45.100 -0.279 0.000 0.769 175 G HN 1.165 nan 8.290 nan 0.000 0.507 176 V N 1.195 120.852 119.914 -0.428 0.000 2.581 176 V HA 0.677 4.796 4.120 -0.000 0.000 0.303 176 V C -0.208 175.596 176.094 -0.483 0.000 1.041 176 V CA -0.980 61.109 62.300 -0.352 0.000 0.907 176 V CB 1.892 33.653 31.823 -0.103 0.000 0.994 176 V HN 0.367 nan 8.190 nan 0.000 0.442 177 H N 1.860 120.876 119.070 -0.089 0.000 3.036 177 H HA 0.353 4.909 4.556 -0.000 0.000 0.295 177 H C -0.606 174.460 175.328 -0.437 0.000 1.124 177 H CA -0.438 55.403 56.048 -0.345 0.000 1.507 177 H CB 1.708 31.236 29.762 -0.390 0.000 1.591 177 H HN 0.534 nan 8.280 nan 0.000 0.510 178 T N 4.944 119.359 114.554 -0.232 0.000 2.753 178 T HA 0.302 4.651 4.350 -0.000 0.000 0.297 178 T C 0.464 175.023 174.700 -0.235 0.000 0.981 178 T CA -0.414 61.632 62.100 -0.091 0.000 0.956 178 T CB -0.062 68.814 68.868 0.014 0.000 0.936 178 T HN 0.143 nan 8.240 nan 0.000 0.463 179 F N 3.383 123.410 119.950 0.129 0.000 2.378 179 F HA 0.411 4.938 4.527 -0.000 0.000 0.319 179 F C -1.767 174.085 175.800 0.088 0.000 1.155 179 F CA -2.532 55.527 58.000 0.098 0.000 1.157 179 F CB -0.042 39.012 39.000 0.089 0.000 1.252 179 F HN 0.299 nan 8.300 nan 0.000 0.550 180 P HA 0.213 nan 4.420 nan 0.000 0.276 180 P C -0.983 176.429 177.300 0.187 0.000 1.235 180 P CA -0.255 62.944 63.100 0.164 0.000 0.772 180 P CB 0.682 32.462 31.700 0.133 0.000 0.871 181 A N 3.430 126.352 122.820 0.170 0.000 2.498 181 A HA 0.286 4.606 4.320 -0.000 0.000 0.239 181 A C 0.098 177.820 177.584 0.230 0.000 1.068 181 A CA 0.164 52.328 52.037 0.212 0.000 0.766 181 A CB -0.058 19.075 19.000 0.221 0.000 1.003 181 A HN 0.394 nan 8.150 nan 0.000 0.497 182 V N 2.518 122.567 119.914 0.224 0.000 2.769 182 V HA 0.465 4.585 4.120 -0.000 0.000 0.312 182 V C -0.384 175.802 176.094 0.153 0.000 1.058 182 V CA -0.656 61.752 62.300 0.181 0.000 0.952 182 V CB 1.616 33.500 31.823 0.102 0.000 1.019 182 V HN 0.808 nan 8.190 nan 0.000 0.445 183 L N 2.809 124.069 121.223 0.061 0.000 2.305 183 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 183 L C 0.564 177.375 176.870 -0.099 0.000 1.013 183 L CA 0.620 55.370 54.840 -0.151 0.000 0.819 183 L CB 1.361 43.273 42.059 -0.244 0.000 1.227 183 L HN 0.822 nan 8.230 nan 0.000 0.417 184 Q N 1.613 121.341 119.800 -0.119 0.000 2.317 184 Q HA 0.233 4.573 4.340 -0.000 0.000 0.220 184 Q C -0.162 175.781 176.000 -0.095 0.000 0.873 184 Q CA 0.485 56.241 55.803 -0.079 0.000 0.936 184 Q CB 0.628 29.334 28.738 -0.055 0.000 1.105 184 Q HN 0.923 nan 8.270 nan 0.000 0.520 185 S N -0.656 114.958 115.700 -0.143 0.000 5.444 185 S HA 0.157 4.627 4.470 -0.000 0.000 0.141 185 S C -0.586 173.886 174.600 -0.214 0.000 1.258 185 S CA -0.271 57.841 58.200 -0.147 0.000 1.126 185 S CB 0.248 63.370 63.200 -0.130 0.000 2.053 185 S HN 0.206 nan 8.310 nan 0.000 0.692 186 D N 1.018 121.252 120.400 -0.277 0.000 2.673 186 D HA 0.451 5.091 4.640 -0.000 0.000 0.278 186 D C -1.034 174.996 176.300 -0.449 0.000 1.393 186 D CA 0.275 53.996 54.000 -0.465 0.000 0.805 186 D CB 0.823 41.316 40.800 -0.512 0.000 1.110 186 D HN 0.171 nan 8.370 nan 0.000 0.476 187 L N 0.229 121.277 121.223 -0.291 0.000 2.445 187 L HA 0.433 4.773 4.340 -0.000 0.000 0.262 187 L C -0.820 175.830 176.870 -0.367 0.000 0.974 187 L CA -0.979 53.739 54.840 -0.202 0.000 0.822 187 L CB 1.932 43.913 42.059 -0.130 0.000 1.339 187 L HN -0.155 nan 8.230 nan 0.000 0.409 188 Y N -0.041 120.019 120.300 -0.400 0.000 2.480 188 Y HA 0.674 5.224 4.550 -0.000 0.000 0.323 188 Y C 0.296 175.887 175.900 -0.515 0.000 1.267 188 Y CA -0.338 57.428 58.100 -0.556 0.000 1.336 188 Y CB 2.115 40.016 38.460 -0.931 0.000 1.361 188 Y HN 0.391 nan 8.280 nan 0.000 0.518 189 T N 2.432 116.979 114.554 -0.010 0.000 3.291 189 T HA 0.503 4.853 4.350 -0.000 0.000 0.344 189 T C -1.875 172.958 174.700 0.221 0.000 1.293 189 T CA -0.724 61.453 62.100 0.129 0.000 1.108 189 T CB 0.998 69.915 68.868 0.083 0.000 1.231 189 T HN 0.527 nan 8.240 nan 0.000 0.474 190 L N 0.749 122.142 121.223 0.284 0.000 2.415 190 L HA 1.044 5.384 4.340 -0.000 0.000 0.256 190 L C -0.499 176.509 176.870 0.229 0.000 1.010 190 L CA -0.721 54.272 54.840 0.254 0.000 0.826 190 L CB 2.083 44.303 42.059 0.269 0.000 1.405 190 L HN 0.638 nan 8.230 nan 0.000 0.410 191 S N 0.386 116.250 115.700 0.274 0.000 2.600 191 S HA 0.905 5.375 4.470 -0.000 0.000 0.300 191 S C -0.569 174.313 174.600 0.469 0.000 1.087 191 S CA -0.455 57.925 58.200 0.301 0.000 0.965 191 S CB 1.602 64.931 63.200 0.215 0.000 1.089 191 S HN 1.099 nan 8.310 nan 0.000 0.496 192 S N 0.950 116.914 115.700 0.439 0.000 2.619 192 S HA 0.693 5.163 4.470 -0.000 0.000 0.280 192 S C -0.728 174.219 174.600 0.579 0.000 1.150 192 S CA -0.510 57.982 58.200 0.486 0.000 0.978 192 S CB 1.037 64.461 63.200 0.373 0.000 1.041 192 S HN 1.270 nan 8.310 nan 0.000 0.485 193 S N 2.932 118.925 115.700 0.488 0.000 2.621 193 S HA 0.877 5.347 4.470 -0.000 0.000 0.302 193 S C -0.727 173.840 174.600 -0.054 0.000 1.093 193 S CA -0.731 57.639 58.200 0.283 0.000 1.017 193 S CB 1.674 65.081 63.200 0.345 0.000 1.077 193 S HN 1.089 nan 8.310 nan 0.000 0.517 194 V N 1.496 121.203 119.914 -0.346 0.000 2.733 194 V HA 0.681 4.801 4.120 -0.000 0.000 0.306 194 V C -1.049 174.831 176.094 -0.357 0.000 1.084 194 V CA -0.103 61.839 62.300 -0.597 0.000 0.905 194 V CB 2.068 33.068 31.823 -1.370 0.000 1.010 194 V HN 1.135 nan 8.190 nan 0.000 0.424 195 T N 6.323 120.721 114.554 -0.261 0.000 2.797 195 T HA 0.757 5.107 4.350 -0.000 0.000 0.279 195 T C -0.497 174.112 174.700 -0.153 0.000 0.991 195 T CA -0.207 61.800 62.100 -0.156 0.000 0.979 195 T CB 1.397 70.213 68.868 -0.086 0.000 0.943 195 T HN 1.263 nan 8.240 nan 0.000 0.444 196 V N 1.262 121.106 119.914 -0.117 0.000 3.159 196 V HA 0.789 4.909 4.120 -0.000 0.000 0.308 196 V C -3.216 172.843 176.094 -0.059 0.000 1.190 196 V CA -3.351 58.893 62.300 -0.092 0.000 1.037 196 V CB 1.802 33.565 31.823 -0.100 0.000 1.060 196 V HN 0.479 nan 8.190 nan 0.000 0.437 197 P HA 0.274 nan 4.420 nan 0.000 0.268 197 P C 0.901 178.186 177.300 -0.025 0.000 1.204 197 P CA 0.396 63.478 63.100 -0.030 0.000 0.768 197 P CB 1.011 32.696 31.700 -0.025 0.000 0.842 198 S N 2.091 117.780 115.700 -0.019 0.000 2.393 198 S HA -0.236 4.234 4.470 -0.000 0.000 0.234 198 S C 1.859 176.452 174.600 -0.012 0.000 1.064 198 S CA 2.360 60.552 58.200 -0.014 0.000 1.088 198 S CB -1.029 62.166 63.200 -0.009 0.000 0.939 198 S HN 0.692 nan 8.310 nan 0.000 0.448 199 S N 1.145 116.839 115.700 -0.010 0.000 2.419 199 S HA -0.083 4.386 4.470 -0.000 0.000 0.233 199 S C 1.879 176.474 174.600 -0.008 0.000 1.016 199 S CA 1.138 59.334 58.200 -0.008 0.000 0.974 199 S CB -0.635 62.561 63.200 -0.007 0.000 0.786 199 S HN 0.452 nan 8.310 nan 0.000 0.492 200 S N 1.336 117.027 115.700 -0.014 0.000 2.374 200 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 200 S C 0.939 175.533 174.600 -0.010 0.000 1.037 200 S CA 0.791 58.981 58.200 -0.015 0.000 1.024 200 S CB -0.206 62.978 63.200 -0.028 0.000 0.861 200 S HN 0.600 nan 8.310 nan 0.000 0.456 201 R N -0.128 120.366 120.500 -0.010 0.000 2.837 201 R HA 0.355 4.695 4.340 -0.000 0.000 0.271 201 R C -2.426 173.875 176.300 0.001 0.000 0.993 201 R CA -1.823 54.275 56.100 -0.002 0.000 0.931 201 R CB 1.599 31.897 30.300 -0.004 0.000 1.206 201 R HN 0.071 nan 8.270 nan 0.000 0.474 202 P HA 0.059 nan 4.420 nan 0.000 0.253 202 P C 0.265 177.573 177.300 0.013 0.000 1.281 202 P CA 0.340 63.449 63.100 0.014 0.000 0.792 202 P CB 0.478 32.188 31.700 0.018 0.000 1.193 203 S N 0.271 115.976 115.700 0.008 0.000 2.377 203 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 203 S C 0.968 175.574 174.600 0.011 0.000 1.042 203 S CA 1.381 59.586 58.200 0.008 0.000 1.086 203 S CB -0.425 62.778 63.200 0.004 0.000 0.995 203 S HN 0.326 nan 8.310 nan 0.000 0.428 204 E N 1.518 121.724 120.200 0.010 0.000 2.214 204 E HA 0.366 4.716 4.350 -0.000 0.000 0.274 204 E C 0.066 176.679 176.600 0.023 0.000 0.977 204 E CA -0.391 56.018 56.400 0.015 0.000 0.827 204 E CB 1.034 30.741 29.700 0.010 0.000 1.130 204 E HN 0.417 nan 8.360 nan 0.000 0.394 205 T N -1.478 113.095 114.554 0.032 0.000 2.907 205 T HA 0.389 4.739 4.350 -0.000 0.000 0.298 205 T C 0.045 174.785 174.700 0.067 0.000 1.017 205 T CA -0.588 61.541 62.100 0.048 0.000 1.118 205 T CB 0.464 69.362 68.868 0.049 0.000 0.948 205 T HN 0.108 nan 8.240 nan 0.000 0.531 206 V N 3.771 123.743 119.914 0.097 0.000 2.483 206 V HA 0.567 4.687 4.120 -0.000 0.000 0.297 206 V C 0.017 176.266 176.094 0.259 0.000 1.027 206 V CA -0.672 61.724 62.300 0.159 0.000 0.855 206 V CB 1.995 33.872 31.823 0.091 0.000 0.995 206 V HN 1.206 nan 8.190 nan 0.000 0.424 207 T N 3.333 118.074 114.554 0.311 0.000 2.900 207 T HA 0.461 4.811 4.350 -0.000 0.000 0.295 207 T C -0.436 174.321 174.700 0.095 0.000 1.044 207 T CA -0.486 61.740 62.100 0.209 0.000 0.995 207 T CB 1.548 70.464 68.868 0.081 0.000 1.072 207 T HN 0.935 nan 8.240 nan 0.000 0.473 208 c N 2.415 120.834 118.600 -0.303 0.000 2.329 208 c HA 0.803 5.373 4.570 -0.000 0.000 0.329 208 c C -0.329 173.489 174.090 -0.454 0.000 1.275 208 c CA -1.174 54.614 56.329 -0.902 0.000 1.726 208 c CB -0.842 40.759 42.510 -1.515 0.000 2.291 208 c HN 0.924 nan 8.230 nan 0.000 0.514 209 N N 1.841 120.300 118.700 -0.402 0.000 2.417 209 N HA 0.562 5.302 4.740 -0.000 0.000 0.274 209 N C -1.008 174.351 175.510 -0.252 0.000 0.987 209 N CA -0.588 52.317 53.050 -0.242 0.000 0.912 209 N CB 2.088 40.478 38.487 -0.160 0.000 1.177 209 N HN 0.789 nan 8.380 nan 0.000 0.490 210 V N 1.214 121.004 119.914 -0.207 0.000 2.487 210 V HA 0.864 4.983 4.120 -0.000 0.000 0.298 210 V C -0.962 175.044 176.094 -0.145 0.000 1.028 210 V CA -0.551 61.633 62.300 -0.195 0.000 0.860 210 V CB 0.974 32.670 31.823 -0.212 0.000 0.991 210 V HN 0.820 nan 8.190 nan 0.000 0.427 211 A N 4.692 127.433 122.820 -0.132 0.000 2.331 211 A HA 0.747 5.067 4.320 -0.000 0.000 0.320 211 A C -1.069 176.474 177.584 -0.069 0.000 1.138 211 A CA -0.488 51.494 52.037 -0.092 0.000 0.790 211 A CB 0.921 19.868 19.000 -0.087 0.000 1.206 211 A HN 1.280 nan 8.150 nan 0.000 0.470 212 H N 3.762 122.735 119.070 -0.162 0.000 2.675 212 H HA 0.441 4.997 4.556 -0.000 0.000 0.258 212 H C -2.476 172.791 175.328 -0.101 0.000 1.271 212 H CA -1.942 54.006 56.048 -0.167 0.000 1.462 212 H CB 1.299 30.955 29.762 -0.177 0.000 1.467 212 H HN 0.335 nan 8.280 nan 0.000 0.501 213 P HA -0.238 nan 4.420 nan 0.000 0.216 213 P C 1.359 178.451 177.300 -0.347 0.000 1.154 213 P CA 2.318 65.261 63.100 -0.262 0.000 0.865 213 P CB 0.215 31.797 31.700 -0.197 0.000 0.789 214 A N 0.185 122.650 122.820 -0.590 0.000 1.869 214 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 214 A C 2.320 179.746 177.584 -0.263 0.000 1.203 214 A CA 3.046 54.819 52.037 -0.439 0.000 0.638 214 A CB -1.758 16.954 19.000 -0.479 0.000 0.831 214 A HN 0.369 nan 8.150 nan 0.000 0.450 215 S N -1.540 114.000 115.700 -0.266 0.000 2.603 215 S HA 0.215 4.685 4.470 -0.000 0.000 0.220 215 S C 0.556 175.164 174.600 0.013 0.000 0.967 215 S CA 0.855 59.092 58.200 0.060 0.000 0.920 215 S CB -0.557 62.846 63.200 0.338 0.000 0.773 215 S HN 1.047 nan 8.310 nan 0.000 0.529 216 S N 0.563 116.220 115.700 -0.072 0.000 3.706 216 S HA -0.115 4.355 4.470 -0.000 0.000 0.363 216 S C -0.157 174.435 174.600 -0.013 0.000 0.999 216 S CA 0.848 59.018 58.200 -0.050 0.000 1.143 216 S CB -2.293 60.887 63.200 -0.033 0.000 0.902 216 S HN 0.778 nan 8.310 nan 0.000 0.476 217 T N 1.770 116.328 114.554 0.007 0.000 2.879 217 T HA 0.486 4.835 4.350 -0.000 0.000 0.290 217 T C -0.266 174.430 174.700 -0.007 0.000 0.993 217 T CA -0.724 61.387 62.100 0.018 0.000 0.975 217 T CB 1.717 70.619 68.868 0.057 0.000 0.981 217 T HN 0.196 nan 8.240 nan 0.000 0.439 218 K N 1.871 122.254 120.400 -0.029 0.000 2.259 218 K HA 0.796 5.116 4.320 -0.000 0.000 0.252 218 K C -1.315 175.251 176.600 -0.057 0.000 0.936 218 K CA -0.870 55.387 56.287 -0.050 0.000 0.810 218 K CB 2.247 34.718 32.500 -0.049 0.000 1.143 218 K HN 0.279 nan 8.250 nan 0.000 0.427 219 V N 3.034 122.900 119.914 -0.080 0.000 2.567 219 V HA 0.168 4.288 4.120 -0.000 0.000 0.298 219 V C -1.252 174.781 176.094 -0.102 0.000 1.047 219 V CA -0.965 61.284 62.300 -0.086 0.000 0.880 219 V CB 1.958 33.720 31.823 -0.102 0.000 1.009 219 V HN 0.752 nan 8.190 nan 0.000 0.429 220 D N 4.562 124.915 120.400 -0.080 0.000 2.168 220 D HA 0.534 5.174 4.640 -0.000 0.000 0.246 220 D C -0.434 175.828 176.300 -0.064 0.000 1.050 220 D CA -0.471 53.481 54.000 -0.081 0.000 0.857 220 D CB 2.031 42.799 40.800 -0.053 0.000 1.169 220 D HN 0.212 nan 8.370 nan 0.000 0.453 221 K N 1.905 122.263 120.400 -0.070 0.000 2.613 221 K HA 0.212 4.532 4.320 -0.000 0.000 0.248 221 K C -0.376 176.232 176.600 0.012 0.000 0.959 221 K CA -0.592 55.679 56.287 -0.027 0.000 0.855 221 K CB 2.524 35.003 32.500 -0.035 0.000 1.143 221 K HN 0.292 nan 8.250 nan 0.000 0.437 222 K N 4.036 124.459 120.400 0.038 0.000 2.276 222 K HA 0.256 4.575 4.320 -0.000 0.000 0.283 222 K C -0.093 176.562 176.600 0.092 0.000 1.044 222 K CA -0.566 55.762 56.287 0.069 0.000 0.944 222 K CB 0.596 33.127 32.500 0.052 0.000 1.012 222 K HN 0.370 nan 8.250 nan 0.000 0.472 223 I N 6.505 127.154 120.570 0.132 0.000 2.322 223 I HA 0.062 4.232 4.170 -0.000 0.000 0.292 223 I C 0.393 176.564 176.117 0.089 0.000 1.060 223 I CA -0.361 61.017 61.300 0.130 0.000 1.309 223 I CB 0.269 38.375 38.000 0.177 0.000 1.415 223 I HN 0.397 nan 8.210 nan 0.000 0.492 224 V N 6.313 126.270 119.914 0.072 0.000 2.881 224 V HA 0.732 4.852 4.120 -0.000 0.000 0.316 224 V C -2.521 173.601 176.094 0.047 0.000 1.070 224 V CA -2.146 60.186 62.300 0.053 0.000 0.976 224 V CB 1.466 33.316 31.823 0.045 0.000 1.038 224 V HN 0.493 nan 8.190 nan 0.000 0.446 225 P HA 0.442 nan 4.420 nan 0.000 0.269 225 P C -0.447 176.871 177.300 0.029 0.000 1.209 225 P CA 0.176 63.294 63.100 0.030 0.000 0.776 225 P CB 0.559 32.273 31.700 0.023 0.000 0.876 226 A N 2.124 124.961 122.820 0.027 0.000 2.302 226 A HA 0.428 4.747 4.320 -0.000 0.000 0.285 226 A C -0.053 177.542 177.584 0.018 0.000 1.105 226 A CA -0.262 51.789 52.037 0.024 0.000 0.816 226 A CB 0.250 19.264 19.000 0.023 0.000 1.067 226 A HN 0.482 nan 8.150 nan 0.000 0.489 227 D N 0.000 120.409 120.400 0.015 0.000 6.856 227 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 227 D CA 0.000 54.007 54.000 0.012 0.000 0.868 227 D CB 0.000 40.807 40.800 0.012 0.000 0.688 227 D HN 0.000 nan 8.370 nan 0.000 0.683