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 1g40_1_A DATA FIRST_RESID 1 DATA SEQUENCE CcTIPSRPIN MKFKNSVETD ANANYNIGDT IEYLcLPGYR KQKMGPIYAK DATA SEQUENCE cTGTGWTLFN QcIKRRcPSP RDIDNGQLDI GGVDFGSSIT YScNSGYHLI DATA SEQUENCE GESKSYcELG STGSMVWNPE APIcESVKcQ SPPSISNGRH NGYEDFYTDG DATA SEQUENCE SVVTYScNSG YSLIGNSGVL cSGGEWSDPP TcQIVKcPHP TISNGYLSSG DATA SEQUENCE FKRSYSYNDN VDFKcKYGYK LSGSSSSTcS PGNTWKPELP KcV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.934 174.990 -0.093 0.000 1.270 1 C CA 0.000 59.078 59.018 0.099 0.000 1.963 1 C CB 0.000 27.856 27.740 0.194 0.000 2.134 2 c N 1.747 120.226 118.600 -0.203 0.000 2.480 2 c HA 0.799 5.370 4.570 0.000 0.000 0.344 2 c C 1.186 175.115 174.090 -0.268 0.000 1.380 2 c CA 0.264 56.353 56.329 -0.401 0.000 2.386 2 c CB 0.968 43.149 42.510 -0.549 0.000 2.210 2 c HN 0.979 nan 8.230 nan 0.000 0.640 3 T N 0.994 115.415 114.554 -0.220 0.000 2.889 3 T HA 0.532 4.882 4.350 0.000 0.000 0.278 3 T C 0.039 174.792 174.700 0.089 0.000 0.995 3 T CA -0.491 61.599 62.100 -0.017 0.000 0.966 3 T CB 0.586 69.498 68.868 0.073 0.000 1.237 3 T HN 0.703 nan 8.240 nan 0.000 0.591 4 I N -1.123 119.501 120.570 0.090 0.000 3.327 4 I HA 0.418 4.588 4.170 0.000 0.000 0.280 4 I C -2.325 173.875 176.117 0.138 0.000 1.207 4 I CA -2.037 59.314 61.300 0.084 0.000 1.280 4 I CB -1.042 36.990 38.000 0.054 0.000 1.417 4 I HN 0.328 nan 8.210 nan 0.000 0.639 5 P HA -0.078 nan 4.420 nan 0.000 0.270 5 P C -0.397 176.940 177.300 0.062 0.000 1.181 5 P CA 0.342 63.489 63.100 0.078 0.000 0.767 5 P CB 0.248 31.981 31.700 0.055 0.000 0.799 6 S N 2.160 117.864 115.700 0.007 0.000 2.632 6 S HA 0.425 4.895 4.470 0.000 0.000 0.267 6 S C 0.253 174.824 174.600 -0.048 0.000 1.193 6 S CA -0.499 57.667 58.200 -0.056 0.000 1.003 6 S CB 0.854 63.977 63.200 -0.128 0.000 1.073 6 S HN 0.414 nan 8.310 nan 0.000 0.553 7 R N 1.060 121.511 120.500 -0.083 0.000 2.583 7 R HA 0.351 4.691 4.340 0.000 0.000 0.282 7 R C -2.667 173.558 176.300 -0.125 0.000 1.288 7 R CA -0.791 55.261 56.100 -0.080 0.000 1.415 7 R CB 0.919 31.190 30.300 -0.049 0.000 1.331 7 R HN 0.610 nan 8.270 nan 0.000 0.719 8 P HA 0.456 nan 4.420 nan 0.000 0.304 8 P C -0.452 176.708 177.300 -0.233 0.000 1.365 8 P CA -0.596 62.368 63.100 -0.227 0.000 0.935 8 P CB 1.868 33.388 31.700 -0.299 0.000 1.091 9 I N 2.310 122.770 120.570 -0.183 0.000 2.301 9 I HA 0.170 4.340 4.170 0.000 0.000 0.292 9 I C 0.091 176.093 176.117 -0.190 0.000 1.046 9 I CA -0.422 60.790 61.300 -0.146 0.000 1.282 9 I CB -0.278 37.668 38.000 -0.090 0.000 1.409 9 I HN 0.342 nan 8.210 nan 0.000 0.484 10 N N 5.103 123.683 118.700 -0.200 0.000 2.643 10 N HA -0.167 4.573 4.740 0.000 0.000 0.267 10 N C -0.864 174.350 175.510 -0.493 0.000 1.158 10 N CA 0.645 53.535 53.050 -0.267 0.000 0.684 10 N CB -0.440 37.927 38.487 -0.201 0.000 0.879 10 N HN 0.685 nan 8.380 nan 0.000 0.553 11 M N 0.275 119.589 119.600 -0.477 0.000 2.744 11 M HA 0.448 4.928 4.480 0.000 0.000 0.283 11 M C -1.011 175.021 176.300 -0.448 0.000 1.275 11 M CA -0.696 54.298 55.300 -0.509 0.000 0.796 11 M CB 1.162 33.471 32.600 -0.485 0.000 1.739 11 M HN 0.139 nan 8.290 nan 0.000 0.454 12 K N 1.180 121.389 120.400 -0.319 0.000 2.339 12 K HA 0.391 4.711 4.320 0.000 0.000 0.286 12 K C -1.534 175.029 176.600 -0.063 0.000 1.050 12 K CA -0.015 56.217 56.287 -0.090 0.000 0.956 12 K CB -0.130 32.363 32.500 -0.011 0.000 0.990 12 K HN 0.407 nan 8.250 nan 0.000 0.475 13 F N 1.800 121.800 119.950 0.083 0.000 2.379 13 F HA 0.233 4.760 4.527 0.000 0.000 0.332 13 F C 0.696 176.525 175.800 0.049 0.000 1.096 13 F CA -0.742 57.300 58.000 0.070 0.000 1.105 13 F CB 1.385 40.392 39.000 0.012 0.000 1.189 13 F HN 0.324 nan 8.300 nan 0.000 0.515 14 K N 2.381 122.862 120.400 0.136 0.000 2.336 14 K HA 0.126 4.446 4.320 0.000 0.000 0.290 14 K C -0.788 175.809 176.600 -0.005 0.000 1.067 14 K CA 0.002 56.229 56.287 -0.101 0.000 0.962 14 K CB -0.033 32.336 32.500 -0.219 0.000 1.008 14 K HN 0.395 nan 8.250 nan 0.000 0.467 15 N N 1.475 120.164 118.700 -0.018 0.000 2.480 15 N HA 0.079 4.819 4.740 0.000 0.000 0.289 15 N C -1.808 173.678 175.510 -0.040 0.000 1.073 15 N CA -0.132 52.912 53.050 -0.009 0.000 0.885 15 N CB 1.292 39.803 38.487 0.039 0.000 1.421 15 N HN 0.520 nan 8.380 nan 0.000 0.503 16 S N 1.315 116.989 115.700 -0.043 0.000 3.600 16 S HA -0.079 4.391 4.470 0.000 0.000 0.695 16 S C -0.277 174.289 174.600 -0.056 0.000 0.535 16 S CA 0.405 58.579 58.200 -0.044 0.000 1.453 16 S CB -1.544 61.636 63.200 -0.034 0.000 0.928 16 S HN 0.824 nan 8.310 nan 0.000 1.029 17 V N 2.836 122.721 119.914 -0.048 0.000 5.865 17 V HA 0.249 4.369 4.120 0.000 0.000 0.107 17 V C -0.533 175.540 176.094 -0.034 0.000 1.135 17 V CA 0.963 63.235 62.300 -0.047 0.000 0.626 17 V CB -0.548 31.234 31.823 -0.068 0.000 0.760 17 V HN 1.039 nan 8.190 nan 0.000 0.704 18 E N -0.168 120.011 120.200 -0.035 0.000 2.311 18 E HA 0.622 4.972 4.350 0.000 0.000 0.281 18 E C -1.283 175.305 176.600 -0.021 0.000 0.905 18 E CA 0.066 56.453 56.400 -0.022 0.000 0.778 18 E CB 2.291 31.983 29.700 -0.014 0.000 1.240 18 E HN 0.292 nan 8.360 nan 0.000 0.410 19 T N 2.450 116.996 114.554 -0.014 0.000 3.327 19 T HA 0.293 4.643 4.350 0.000 0.000 0.373 19 T C -1.024 173.674 174.700 -0.004 0.000 1.589 19 T CA -0.857 61.236 62.100 -0.011 0.000 1.497 19 T CB 0.042 68.900 68.868 -0.016 0.000 1.032 19 T HN 0.243 nan 8.240 nan 0.000 0.640 20 D N 1.125 121.526 120.400 0.002 0.000 2.253 20 D HA 0.519 5.159 4.640 0.000 0.000 0.249 20 D C 1.162 177.463 176.300 0.002 0.000 1.049 20 D CA -0.570 53.432 54.000 0.005 0.000 0.929 20 D CB 1.880 42.687 40.800 0.011 0.000 1.176 20 D HN 0.384 nan 8.370 nan 0.000 0.437 21 A N 2.192 125.012 122.820 -0.000 0.000 1.832 21 A HA -0.084 4.236 4.320 0.000 0.000 0.214 21 A C 0.914 178.483 177.584 -0.026 0.000 1.204 21 A CA 0.897 52.931 52.037 -0.005 0.000 0.606 21 A CB -0.076 18.923 19.000 -0.001 0.000 0.849 21 A HN 0.449 nan 8.150 nan 0.000 0.445 22 N N -0.457 118.224 118.700 -0.033 0.000 2.707 22 N HA 0.600 5.340 4.740 0.000 0.000 0.235 22 N C 0.131 175.593 175.510 -0.080 0.000 1.028 22 N CA 0.621 53.610 53.050 -0.102 0.000 0.906 22 N CB 1.493 39.935 38.487 -0.074 0.000 1.131 22 N HN 0.407 nan 8.380 nan 0.000 0.509 23 A N 2.281 125.039 122.820 -0.104 0.000 2.083 23 A HA 0.187 4.507 4.320 0.000 0.000 0.210 23 A C 0.471 178.021 177.584 -0.056 0.000 2.137 23 A CA -0.049 51.974 52.037 -0.023 0.000 1.008 23 A CB -0.231 18.773 19.000 0.007 0.000 1.306 23 A HN 0.446 nan 8.150 nan 0.000 0.632 24 N N 0.199 118.852 118.700 -0.079 0.000 2.236 24 N HA 0.027 4.767 4.740 0.000 0.000 0.274 24 N C -0.490 174.890 175.510 -0.218 0.000 1.339 24 N CA 1.056 54.039 53.050 -0.111 0.000 0.845 24 N CB 0.179 38.615 38.487 -0.085 0.000 1.091 24 N HN 0.566 nan 8.380 nan 0.000 0.489 25 Y N 0.895 121.123 120.300 -0.120 0.000 3.309 25 Y HA 0.120 4.671 4.550 0.000 0.000 0.164 25 Y C 0.783 176.608 175.900 -0.125 0.000 0.908 25 Y CA -0.019 58.013 58.100 -0.112 0.000 1.843 25 Y CB 0.130 38.550 38.460 -0.067 0.000 1.407 25 Y HN 0.590 nan 8.280 nan 0.000 0.308 26 N N -0.555 118.211 118.700 0.111 0.000 3.479 26 N HA 0.301 5.041 4.740 0.000 0.000 0.336 26 N C -0.481 175.028 175.510 -0.002 0.000 1.623 26 N CA -0.334 52.723 53.050 0.012 0.000 0.759 26 N CB 1.722 40.199 38.487 -0.017 0.000 2.016 26 N HN 0.058 nan 8.380 nan 0.000 0.637 27 I N -0.042 120.519 120.570 -0.015 0.000 5.239 27 I HA -0.244 3.926 4.170 0.000 0.000 0.126 27 I C 0.539 176.654 176.117 -0.003 0.000 1.406 27 I CA 1.033 62.327 61.300 -0.011 0.000 2.630 27 I CB -2.459 35.534 38.000 -0.011 0.000 2.481 27 I HN 0.947 nan 8.210 nan 0.000 0.319 28 G N 1.207 110.003 108.800 -0.006 0.000 3.038 28 G HA2 -0.151 3.809 3.960 0.000 0.000 0.241 28 G HA3 -0.151 3.809 3.960 0.000 0.000 0.241 28 G C -0.542 174.367 174.900 0.016 0.000 0.968 28 G CA -0.198 44.906 45.100 0.006 0.000 0.949 28 G HN 0.525 nan 8.290 nan 0.000 0.394 29 D N 1.828 122.241 120.400 0.022 0.000 2.420 29 D HA 0.407 5.047 4.640 0.000 0.000 0.255 29 D C 0.070 176.419 176.300 0.083 0.000 1.185 29 D CA -0.087 53.938 54.000 0.040 0.000 0.904 29 D CB 1.076 41.893 40.800 0.029 0.000 1.102 29 D HN 0.247 nan 8.370 nan 0.000 0.534 30 T N 3.615 118.207 114.554 0.064 0.000 2.832 30 T HA 0.407 4.757 4.350 0.000 0.000 0.313 30 T C 0.815 175.521 174.700 0.011 0.000 1.035 30 T CA -0.400 61.748 62.100 0.080 0.000 0.950 30 T CB 0.359 69.275 68.868 0.081 0.000 0.984 30 T HN 0.206 nan 8.240 nan 0.000 0.486 31 I N 2.545 123.105 120.570 -0.015 0.000 2.336 31 I HA 0.366 4.536 4.170 0.000 0.000 0.292 31 I C 0.525 176.426 176.117 -0.361 0.000 0.991 31 I CA -0.891 60.300 61.300 -0.182 0.000 1.227 31 I CB 1.188 39.064 38.000 -0.206 0.000 1.366 31 I HN 0.430 nan 8.210 nan 0.000 0.466 32 E N 5.135 125.052 120.200 -0.472 0.000 2.266 32 E HA 0.347 4.697 4.350 0.000 0.000 0.277 32 E C -1.505 174.828 176.600 -0.444 0.000 1.018 32 E CA -0.583 55.354 56.400 -0.773 0.000 0.840 32 E CB 1.249 30.334 29.700 -1.026 0.000 1.082 32 E HN 0.394 nan 8.360 nan 0.000 0.395 33 Y N 1.491 121.724 120.300 -0.111 0.000 2.330 33 Y HA 0.315 4.865 4.550 0.000 0.000 0.336 33 Y C 0.044 175.957 175.900 0.022 0.000 1.036 33 Y CA -0.668 57.428 58.100 -0.006 0.000 1.125 33 Y CB 0.917 39.395 38.460 0.030 0.000 1.194 33 Y HN 0.236 nan 8.280 nan 0.000 0.469 34 L N 3.887 125.217 121.223 0.179 0.000 2.298 34 L HA 0.415 4.755 4.340 0.000 0.000 0.284 34 L C -0.573 176.387 176.870 0.151 0.000 1.013 34 L CA -0.578 54.342 54.840 0.134 0.000 0.824 34 L CB 0.943 43.053 42.059 0.086 0.000 1.221 34 L HN 0.742 nan 8.230 nan 0.000 0.418 35 c N 3.186 121.859 118.600 0.121 0.000 2.580 35 c HA 0.294 4.864 4.570 0.000 0.000 0.371 35 c C 0.719 174.907 174.090 0.163 0.000 1.308 35 c CA -0.704 55.688 56.329 0.105 0.000 2.428 35 c CB 0.573 43.137 42.510 0.089 0.000 2.529 35 c HN 0.485 nan 8.230 nan 0.000 0.657 36 L N 2.524 123.873 121.223 0.211 0.000 2.418 36 L HA 0.239 4.579 4.340 0.000 0.000 0.265 36 L C -1.302 175.766 176.870 0.330 0.000 1.143 36 L CA -1.121 53.892 54.840 0.288 0.000 0.809 36 L CB -0.130 42.112 42.059 0.305 0.000 1.124 36 L HN 0.474 nan 8.230 nan 0.000 0.456 37 P HA -0.183 nan 4.420 nan 0.000 0.135 37 P C 0.294 177.579 177.300 -0.026 0.000 1.238 37 P CA 1.209 64.349 63.100 0.066 0.000 0.946 37 P CB -0.449 31.285 31.700 0.057 0.000 1.696 38 G N -3.793 104.977 108.800 -0.050 0.000 2.767 38 G HA2 -0.021 3.939 3.960 0.000 0.000 0.228 38 G HA3 -0.021 3.939 3.960 0.000 0.000 0.228 38 G C -0.769 173.950 174.900 -0.300 0.000 1.271 38 G CA -0.803 44.193 45.100 -0.173 0.000 1.029 38 G HN 0.123 nan 8.290 nan 0.000 0.543 39 Y N 0.434 120.724 120.300 -0.017 0.000 2.562 39 Y HA 0.810 5.360 4.550 0.000 0.000 0.343 39 Y C 0.558 176.428 175.900 -0.051 0.000 1.025 39 Y CA -1.109 56.971 58.100 -0.034 0.000 1.082 39 Y CB 1.490 39.930 38.460 -0.033 0.000 1.264 39 Y HN 0.145 nan 8.280 nan 0.000 0.478 40 R N 1.304 121.878 120.500 0.123 0.000 2.637 40 R HA 0.452 4.792 4.340 0.000 0.000 0.291 40 R C -1.095 175.177 176.300 -0.047 0.000 0.963 40 R CA -1.179 54.915 56.100 -0.009 0.000 0.901 40 R CB 1.652 31.918 30.300 -0.056 0.000 1.160 40 R HN 0.619 nan 8.270 nan 0.000 0.457 41 K N 1.803 122.136 120.400 -0.112 0.000 2.382 41 K HA 0.032 4.353 4.320 0.000 0.000 0.275 41 K C 0.444 176.957 176.600 -0.146 0.000 1.009 41 K CA 0.152 56.355 56.287 -0.141 0.000 0.970 41 K CB 0.750 33.154 32.500 -0.160 0.000 0.934 41 K HN 0.386 nan 8.250 nan 0.000 0.479 42 Q N 1.505 121.235 119.800 -0.117 0.000 2.199 42 Q HA 0.076 4.416 4.340 0.000 0.000 0.205 42 Q C 0.820 176.807 176.000 -0.022 0.000 1.001 42 Q CA -0.405 55.358 55.803 -0.067 0.000 1.019 42 Q CB 0.955 29.663 28.738 -0.050 0.000 1.132 42 Q HN 0.458 nan 8.270 nan 0.000 0.530 43 K N 0.109 120.524 120.400 0.024 0.000 1.975 43 K HA -0.249 4.071 4.320 0.000 0.000 0.233 43 K C 0.650 177.287 176.600 0.062 0.000 0.991 43 K CA 1.578 57.902 56.287 0.062 0.000 1.022 43 K CB -0.703 31.817 32.500 0.034 0.000 0.723 43 K HN 0.400 nan 8.250 nan 0.000 0.473 44 M N 0.688 120.308 119.600 0.034 0.000 2.232 44 M HA 0.123 4.603 4.480 0.000 0.000 0.321 44 M C 0.619 176.948 176.300 0.049 0.000 1.101 44 M CA 0.735 56.061 55.300 0.044 0.000 1.181 44 M CB 0.436 33.062 32.600 0.043 0.000 1.432 44 M HN 0.544 nan 8.290 nan 0.000 0.457 45 G N 3.141 111.977 108.800 0.061 0.000 2.479 45 G HA2 -0.154 3.806 3.960 0.000 0.000 0.200 45 G HA3 -0.154 3.806 3.960 0.000 0.000 0.200 45 G C -1.928 172.976 174.900 0.007 0.000 0.183 45 G CA -0.612 44.516 45.100 0.047 0.000 1.081 45 G HN 0.622 nan 8.290 nan 0.000 0.495 46 P HA -0.052 nan 4.420 nan 0.000 0.216 46 P C 1.674 178.871 177.300 -0.172 0.000 1.153 46 P CA 1.051 64.113 63.100 -0.064 0.000 0.844 46 P CB 0.120 31.811 31.700 -0.015 0.000 0.787 47 I N -1.945 118.544 120.570 -0.135 0.000 3.112 47 I HA -0.011 4.159 4.170 0.000 0.000 0.284 47 I C 0.500 176.549 176.117 -0.114 0.000 1.227 47 I CA -0.324 60.865 61.300 -0.184 0.000 1.369 47 I CB 0.177 38.141 38.000 -0.061 0.000 1.376 47 I HN -0.214 nan 8.210 nan 0.000 0.608 48 Y N 3.536 123.894 120.300 0.098 0.000 2.188 48 Y HA 0.433 4.983 4.550 0.000 0.000 0.360 48 Y C 0.961 176.949 175.900 0.146 0.000 1.324 48 Y CA -0.256 57.934 58.100 0.150 0.000 1.726 48 Y CB 0.043 38.543 38.460 0.068 0.000 1.536 48 Y HN 0.672 nan 8.280 nan 0.000 0.628 49 A N 1.354 124.349 122.820 0.292 0.000 2.396 49 A HA 0.335 4.656 4.320 0.000 0.000 0.279 49 A C -0.220 177.563 177.584 0.332 0.000 1.165 49 A CA -0.508 51.660 52.037 0.218 0.000 0.824 49 A CB -0.568 18.343 19.000 -0.150 0.000 1.100 49 A HN 0.639 nan 8.150 nan 0.000 0.516 50 K N 1.542 122.147 120.400 0.341 0.000 2.207 50 K HA 0.412 4.732 4.320 0.000 0.000 0.255 50 K C -1.101 175.609 176.600 0.185 0.000 0.941 50 K CA -0.487 55.937 56.287 0.229 0.000 0.825 50 K CB 2.000 34.568 32.500 0.113 0.000 1.119 50 K HN 0.655 nan 8.250 nan 0.000 0.430 51 c N 3.109 121.695 118.600 -0.023 0.000 2.303 51 c HA 0.427 4.997 4.570 0.000 0.000 0.341 51 c C 0.683 174.660 174.090 -0.188 0.000 1.244 51 c CA 0.098 56.253 56.329 -0.290 0.000 1.765 51 c CB -1.006 41.250 42.510 -0.423 0.000 2.379 51 c HN 0.909 nan 8.230 nan 0.000 0.530 52 T N 3.364 117.801 114.554 -0.195 0.000 2.709 52 T HA 0.454 4.804 4.350 0.000 0.000 0.147 52 T C 0.790 175.417 174.700 -0.122 0.000 0.821 52 T CA 0.434 62.461 62.100 -0.122 0.000 0.830 52 T CB -0.637 68.187 68.868 -0.074 0.000 2.347 52 T HN 0.666 nan 8.240 nan 0.000 0.351 53 G N 0.395 109.145 108.800 -0.084 0.000 2.782 53 G HA2 0.445 4.405 3.960 0.000 0.000 0.201 53 G HA3 0.445 4.405 3.960 0.000 0.000 0.201 53 G C 0.892 175.769 174.900 -0.039 0.000 1.374 53 G CA 0.567 45.633 45.100 -0.055 0.000 1.039 53 G HN 0.440 nan 8.290 nan 0.000 0.576 54 T N -0.376 114.179 114.554 0.002 0.000 2.094 54 T HA -0.322 4.028 4.350 0.000 0.000 0.168 54 T C 1.580 176.309 174.700 0.050 0.000 1.703 54 T CA 2.892 65.014 62.100 0.036 0.000 0.917 54 T CB -1.238 67.675 68.868 0.074 0.000 0.769 54 T HN 1.015 nan 8.240 nan 0.000 0.444 55 G N -1.298 107.565 108.800 0.105 0.000 3.157 55 G HA2 0.501 4.461 3.960 0.000 0.000 0.206 55 G HA3 0.501 4.461 3.960 0.000 0.000 0.206 55 G C -0.972 174.008 174.900 0.134 0.000 1.903 55 G CA -0.398 44.813 45.100 0.185 0.000 0.771 55 G HN 0.450 nan 8.290 nan 0.000 0.750 56 W N 0.086 121.402 121.300 0.027 0.000 2.719 56 W HA 0.633 5.294 4.660 0.000 0.000 0.352 56 W C -0.258 176.109 176.519 -0.252 0.000 1.085 56 W CA -0.274 57.034 57.345 -0.061 0.000 1.187 56 W CB 1.560 31.008 29.460 -0.019 0.000 1.417 56 W HN 0.242 nan 8.180 nan 0.000 0.557 57 T N 2.471 117.028 114.554 0.006 0.000 2.907 57 T HA 0.472 4.822 4.350 0.000 0.000 0.284 57 T C 0.587 175.131 174.700 -0.261 0.000 1.004 57 T CA -0.342 61.611 62.100 -0.245 0.000 1.063 57 T CB 0.725 69.519 68.868 -0.124 0.000 0.992 57 T HN 0.571 nan 8.240 nan 0.000 0.483 58 L N -0.323 120.604 121.223 -0.493 0.000 4.342 58 L HA -0.218 4.122 4.340 0.000 0.000 0.395 58 L C 0.122 176.892 176.870 -0.167 0.000 0.764 58 L CA 0.340 55.027 54.840 -0.255 0.000 2.417 58 L CB -2.033 39.999 42.059 -0.046 0.000 1.210 58 L HN 0.708 nan 8.230 nan 0.000 0.626 59 F N -0.554 119.450 119.950 0.091 0.000 2.170 59 F HA -0.209 4.318 4.527 0.000 0.000 0.315 59 F C 0.624 176.390 175.800 -0.056 0.000 0.130 59 F CA 0.727 58.741 58.000 0.023 0.000 0.904 59 F CB -0.826 38.178 39.000 0.007 0.000 4.095 59 F HN 0.473 nan 8.300 nan 0.000 0.165 60 N N 0.848 119.599 118.700 0.086 0.000 2.446 60 N HA 0.615 5.355 4.740 0.000 0.000 0.272 60 N C -1.867 173.507 175.510 -0.227 0.000 1.127 60 N CA -1.018 51.926 53.050 -0.176 0.000 0.896 60 N CB 3.080 41.377 38.487 -0.317 0.000 1.658 60 N HN 0.672 nan 8.380 nan 0.000 0.483 61 Q N 0.488 120.096 119.800 -0.320 0.000 2.837 61 Q HA 0.179 4.519 4.340 0.000 0.000 0.239 61 Q C -2.111 173.731 176.000 -0.263 0.000 1.001 61 Q CA -0.565 55.072 55.803 -0.277 0.000 0.960 61 Q CB 2.119 30.749 28.738 -0.180 0.000 1.923 61 Q HN 0.827 nan 8.270 nan 0.000 0.471 62 c N 4.599 123.042 118.600 -0.262 0.000 2.441 62 c HA 0.904 5.474 4.570 0.000 0.000 0.318 62 c C -0.435 173.548 174.090 -0.179 0.000 1.222 62 c CA -0.118 56.082 56.329 -0.216 0.000 1.474 62 c CB -0.045 42.304 42.510 -0.268 0.000 2.125 62 c HN 0.732 nan 8.230 nan 0.000 0.479 63 I N 2.499 123.042 120.570 -0.045 0.000 3.617 63 I HA 0.573 4.743 4.170 0.000 0.000 0.302 63 I C -1.141 175.097 176.117 0.201 0.000 1.193 63 I CA -0.979 60.364 61.300 0.072 0.000 1.095 63 I CB 1.626 39.634 38.000 0.013 0.000 1.333 63 I HN 0.464 nan 8.210 nan 0.000 0.454 64 K N 1.416 121.900 120.400 0.139 0.000 2.535 64 K HA 0.681 5.001 4.320 0.000 0.000 0.250 64 K C -1.435 175.174 176.600 0.015 0.000 0.948 64 K CA -0.460 55.865 56.287 0.064 0.000 0.796 64 K CB 2.670 35.172 32.500 0.003 0.000 1.216 64 K HN 0.575 nan 8.250 nan 0.000 0.432 65 R N 2.115 122.613 120.500 -0.003 0.000 2.687 65 R HA 0.357 4.697 4.340 0.000 0.000 0.265 65 R C -1.629 174.660 176.300 -0.017 0.000 1.048 65 R CA -0.836 55.260 56.100 -0.008 0.000 0.884 65 R CB 1.710 32.011 30.300 0.002 0.000 1.258 65 R HN 0.527 nan 8.270 nan 0.000 0.469 66 R N 0.259 120.746 120.500 -0.022 0.000 2.854 66 R HA 0.482 4.822 4.340 0.000 0.000 0.271 66 R C -1.023 175.241 176.300 -0.060 0.000 0.996 66 R CA -0.441 55.640 56.100 -0.033 0.000 0.961 66 R CB 1.852 32.137 30.300 -0.024 0.000 1.182 66 R HN 0.484 nan 8.270 nan 0.000 0.479 67 c N 3.793 122.321 118.600 -0.120 0.000 2.566 67 c HA 0.353 4.923 4.570 0.000 0.000 0.393 67 c C -1.735 172.307 174.090 -0.081 0.000 1.309 67 c CA -1.426 54.751 56.329 -0.253 0.000 1.801 67 c CB -0.337 41.797 42.510 -0.627 0.000 2.493 67 c HN 0.588 nan 8.230 nan 0.000 0.575 68 P HA 0.101 nan 4.420 nan 0.000 0.285 68 P C -0.606 176.827 177.300 0.222 0.000 1.282 68 P CA -0.122 63.047 63.100 0.114 0.000 0.778 68 P CB 0.200 31.975 31.700 0.126 0.000 1.222 69 S N 0.147 115.955 115.700 0.180 0.000 2.555 69 S HA 0.133 4.603 4.470 0.000 0.000 0.293 69 S C -1.881 172.865 174.600 0.242 0.000 1.248 69 S CA -0.879 57.427 58.200 0.176 0.000 1.096 69 S CB -1.147 62.115 63.200 0.102 0.000 0.881 69 S HN 0.245 nan 8.310 nan 0.000 0.498 70 P HA 0.036 nan 4.420 nan 0.000 0.267 70 P C -0.073 177.176 177.300 -0.085 0.000 1.200 70 P CA -0.385 62.758 63.100 0.071 0.000 0.772 70 P CB 0.419 32.102 31.700 -0.027 0.000 0.855 71 R N 1.613 121.974 120.500 -0.233 0.000 2.504 71 R HA 0.013 4.354 4.340 0.000 0.000 0.291 71 R C -0.660 175.611 176.300 -0.047 0.000 0.974 71 R CA 0.357 56.382 56.100 -0.125 0.000 1.077 71 R CB -0.843 29.348 30.300 -0.183 0.000 0.926 71 R HN 0.367 nan 8.270 nan 0.000 0.407 72 D N 2.082 122.468 120.400 -0.024 0.000 2.738 72 D HA 0.214 4.854 4.640 0.000 0.000 0.246 72 D C -0.150 176.144 176.300 -0.009 0.000 1.270 72 D CA -0.481 53.513 54.000 -0.009 0.000 0.833 72 D CB -0.035 40.763 40.800 -0.003 0.000 1.040 72 D HN 0.417 nan 8.370 nan 0.000 0.487 73 I N 1.593 122.152 120.570 -0.020 0.000 2.741 73 I HA -0.127 4.043 4.170 0.000 0.000 0.288 73 I C 0.532 176.621 176.117 -0.048 0.000 1.192 73 I CA 0.148 61.423 61.300 -0.042 0.000 1.426 73 I CB 0.420 38.367 38.000 -0.087 0.000 1.367 73 I HN 0.055 nan 8.210 nan 0.000 0.563 74 D N 8.805 129.182 120.400 -0.038 0.000 2.503 74 D HA -0.111 4.529 4.640 0.000 0.000 0.280 74 D C -0.009 176.200 176.300 -0.152 0.000 1.405 74 D CA 0.700 54.672 54.000 -0.048 0.000 1.049 74 D CB -0.154 40.655 40.800 0.014 0.000 1.127 74 D HN 0.515 nan 8.370 nan 0.000 0.551 75 N N 1.911 120.454 118.700 -0.262 0.000 2.932 75 N HA -0.106 4.634 4.740 0.000 0.000 0.247 75 N C -0.313 174.969 175.510 -0.380 0.000 1.101 75 N CA 0.827 53.548 53.050 -0.547 0.000 0.672 75 N CB -1.058 36.740 38.487 -1.148 0.000 0.985 75 N HN 0.648 nan 8.380 nan 0.000 0.561 76 G N 0.973 109.669 108.800 -0.174 0.000 3.148 76 G HA2 0.323 4.283 3.960 0.000 0.000 0.300 76 G HA3 0.323 4.283 3.960 0.000 0.000 0.300 76 G C -0.746 174.230 174.900 0.126 0.000 2.403 76 G CA -0.546 44.567 45.100 0.022 0.000 0.763 76 G HN 0.091 nan 8.290 nan 0.000 0.371 77 Q N 2.341 122.135 119.800 -0.011 0.000 2.307 77 Q HA 0.405 4.745 4.340 0.000 0.000 0.262 77 Q C 0.133 175.985 176.000 -0.247 0.000 0.961 77 Q CA -1.075 54.672 55.803 -0.095 0.000 0.882 77 Q CB 2.703 31.392 28.738 -0.082 0.000 1.264 77 Q HN 0.558 nan 8.270 nan 0.000 0.446 78 L N 0.330 121.301 121.223 -0.419 0.000 2.319 78 L HA 0.400 4.740 4.340 0.000 0.000 0.280 78 L C -0.260 176.439 176.870 -0.285 0.000 1.099 78 L CA 0.068 54.571 54.840 -0.561 0.000 0.828 78 L CB 0.368 41.946 42.059 -0.803 0.000 1.150 78 L HN 0.531 nan 8.230 nan 0.000 0.442 79 D N 4.131 124.394 120.400 -0.228 0.000 3.072 79 D HA 0.308 4.948 4.640 0.000 0.000 0.250 79 D C 0.725 176.961 176.300 -0.108 0.000 1.304 79 D CA 0.143 54.062 54.000 -0.135 0.000 0.861 79 D CB 0.915 41.654 40.800 -0.102 0.000 1.062 79 D HN 0.453 nan 8.370 nan 0.000 0.481 80 I N -1.298 119.203 120.570 -0.114 0.000 3.092 80 I HA 0.537 4.707 4.170 0.000 0.000 0.202 80 I C 1.350 177.440 176.117 -0.045 0.000 0.453 80 I CA -0.473 60.787 61.300 -0.068 0.000 3.162 80 I CB 0.002 37.964 38.000 -0.064 0.000 1.497 80 I HN 0.137 nan 8.210 nan 0.000 0.536 81 G N -0.580 108.211 108.800 -0.015 0.000 2.696 81 G HA2 0.495 4.455 3.960 0.000 0.000 0.151 81 G HA3 0.495 4.455 3.960 0.000 0.000 0.151 81 G C -0.867 174.082 174.900 0.081 0.000 1.197 81 G CA 0.209 45.317 45.100 0.015 0.000 1.053 81 G HN 0.678 nan 8.290 nan 0.000 0.546 82 G N -1.021 107.835 108.800 0.093 0.000 2.389 82 G HA2 0.682 4.643 3.960 0.000 0.000 0.317 82 G HA3 0.682 4.643 3.960 0.000 0.000 0.317 82 G C -1.176 173.793 174.900 0.115 0.000 1.137 82 G CA -0.008 45.179 45.100 0.146 0.000 0.870 82 G HN 1.343 nan 8.290 nan 0.000 0.496 83 V N 0.451 120.426 119.914 0.102 0.000 3.182 83 V HA 0.428 4.549 4.120 0.000 0.000 0.308 83 V C -0.205 175.858 176.094 -0.051 0.000 1.240 83 V CA -0.629 61.685 62.300 0.023 0.000 1.063 83 V CB 2.228 34.076 31.823 0.041 0.000 1.076 83 V HN 0.744 nan 8.190 nan 0.000 0.446 84 D N 1.482 121.873 120.400 -0.015 0.000 2.128 84 D HA 0.055 4.695 4.640 0.000 0.000 0.213 84 D C 0.512 176.828 176.300 0.028 0.000 0.983 84 D CA 2.164 56.161 54.000 -0.004 0.000 0.889 84 D CB 0.158 40.969 40.800 0.019 0.000 1.018 84 D HN 0.504 nan 8.370 nan 0.000 0.448 85 F N -0.765 119.105 119.950 -0.133 0.000 3.033 85 F HA 0.400 4.927 4.527 0.000 0.000 0.332 85 F C -0.464 175.309 175.800 -0.046 0.000 1.266 85 F CA -0.373 57.545 58.000 -0.137 0.000 0.998 85 F CB 0.575 39.503 39.000 -0.121 0.000 1.438 85 F HN -0.027 nan 8.300 nan 0.000 0.501 86 G N 1.709 110.652 108.800 0.239 0.000 4.465 86 G HA2 0.494 4.454 3.960 0.000 0.000 0.330 86 G HA3 0.494 4.454 3.960 0.000 0.000 0.330 86 G C -1.237 173.741 174.900 0.131 0.000 1.475 86 G CA -0.068 45.156 45.100 0.207 0.000 0.955 86 G HN 0.854 nan 8.290 nan 0.000 0.516 87 S N -0.505 115.270 115.700 0.126 0.000 2.582 87 S HA 0.487 4.957 4.470 0.000 0.000 0.296 87 S C -0.565 174.062 174.600 0.045 0.000 1.118 87 S CA -0.360 57.890 58.200 0.084 0.000 0.947 87 S CB 0.896 64.143 63.200 0.080 0.000 1.131 87 S HN 1.098 nan 8.310 nan 0.000 0.453 88 S N 3.720 119.376 115.700 -0.074 0.000 2.399 88 S HA 0.575 5.046 4.470 0.000 0.000 0.301 88 S C 0.246 174.727 174.600 -0.198 0.000 1.093 88 S CA -0.798 57.199 58.200 -0.339 0.000 1.077 88 S CB -0.046 62.812 63.200 -0.569 0.000 0.980 88 S HN 1.390 nan 8.310 nan 0.000 0.494 89 I N 0.867 121.348 120.570 -0.149 0.000 2.325 89 I HA 0.458 4.628 4.170 0.000 0.000 0.291 89 I C -0.023 175.953 176.117 -0.235 0.000 1.019 89 I CA -1.239 59.947 61.300 -0.190 0.000 1.302 89 I CB -0.381 37.483 38.000 -0.227 0.000 1.401 89 I HN 0.460 nan 8.210 nan 0.000 0.485 90 T N 6.636 121.064 114.554 -0.210 0.000 2.869 90 T HA 0.317 4.667 4.350 0.000 0.000 0.295 90 T C -0.476 174.084 174.700 -0.234 0.000 0.987 90 T CA 0.308 62.326 62.100 -0.136 0.000 1.109 90 T CB 0.119 68.933 68.868 -0.090 0.000 0.932 90 T HN 0.402 nan 8.240 nan 0.000 0.518 91 Y N 2.421 122.661 120.300 -0.101 0.000 2.404 91 Y HA 0.320 4.870 4.550 0.000 0.000 0.344 91 Y C 1.122 176.962 175.900 -0.100 0.000 0.970 91 Y CA -0.621 57.412 58.100 -0.112 0.000 1.180 91 Y CB 0.730 39.116 38.460 -0.122 0.000 1.138 91 Y HN 0.682 nan 8.280 nan 0.000 0.510 92 S N 3.041 118.712 115.700 -0.049 0.000 2.499 92 S HA 0.493 4.963 4.470 0.000 0.000 0.275 92 S C -0.293 174.264 174.600 -0.071 0.000 1.257 92 S CA -0.780 57.386 58.200 -0.056 0.000 1.050 92 S CB 0.080 63.232 63.200 -0.079 0.000 0.937 92 S HN 0.604 nan 8.310 nan 0.000 0.490 93 c N 3.439 121.991 118.600 -0.081 0.000 2.470 93 c HA 0.584 5.154 4.570 0.000 0.000 0.341 93 c C 0.265 174.258 174.090 -0.161 0.000 1.190 93 c CA -0.943 55.291 56.329 -0.157 0.000 1.904 93 c CB 0.813 43.260 42.510 -0.105 0.000 2.354 93 c HN 0.955 nan 8.230 nan 0.000 0.509 94 N N 0.768 119.302 118.700 -0.276 0.000 2.438 94 N HA 0.331 5.071 4.740 0.000 0.000 0.282 94 N C -0.209 175.298 175.510 -0.004 0.000 1.037 94 N CA -0.031 52.925 53.050 -0.157 0.000 0.942 94 N CB 0.813 39.120 38.487 -0.300 0.000 1.136 94 N HN 0.797 nan 8.380 nan 0.000 0.481 95 S N 0.784 116.501 115.700 0.029 0.000 3.074 95 S HA 0.229 4.699 4.470 0.000 0.000 0.359 95 S C 1.226 175.863 174.600 0.061 0.000 1.207 95 S CA 0.339 58.561 58.200 0.036 0.000 1.061 95 S CB -0.452 62.769 63.200 0.035 0.000 0.769 95 S HN 0.919 nan 8.310 nan 0.000 0.512 96 G N 2.676 111.462 108.800 -0.025 0.000 2.169 96 G HA2 -0.121 3.839 3.960 0.000 0.000 0.173 96 G HA3 -0.121 3.839 3.960 0.000 0.000 0.173 96 G C -0.429 174.309 174.900 -0.271 0.000 2.429 96 G CA -0.368 44.657 45.100 -0.125 0.000 1.467 96 G HN 0.719 nan 8.290 nan 0.000 0.454 97 Y N 4.139 124.273 120.300 -0.277 0.000 2.903 97 Y HA 0.362 4.912 4.550 0.000 0.000 0.338 97 Y C 1.161 176.867 175.900 -0.323 0.000 1.265 97 Y CA 0.431 58.379 58.100 -0.255 0.000 1.532 97 Y CB 0.068 38.414 38.460 -0.189 0.000 1.293 97 Y HN 0.329 nan 8.280 nan 0.000 0.609 98 H N 3.105 122.230 119.070 0.092 0.000 2.469 98 H HA 0.311 4.867 4.556 0.000 0.000 0.342 98 H C -0.482 174.857 175.328 0.018 0.000 1.115 98 H CA -1.022 55.049 56.048 0.038 0.000 1.204 98 H CB 1.685 31.453 29.762 0.010 0.000 1.492 98 H HN 0.556 nan 8.280 nan 0.000 0.499 99 L N 4.070 125.366 121.223 0.122 0.000 2.433 99 L HA 0.090 4.430 4.340 0.000 0.000 0.275 99 L C 0.334 177.216 176.870 0.020 0.000 1.128 99 L CA -0.034 54.825 54.840 0.032 0.000 0.875 99 L CB 0.076 42.140 42.059 0.008 0.000 1.171 99 L HN 0.429 nan 8.230 nan 0.000 0.463 100 I N 4.821 125.385 120.570 -0.010 0.000 2.268 100 I HA 0.508 4.678 4.170 0.000 0.000 0.290 100 I C 0.765 176.857 176.117 -0.042 0.000 1.125 100 I CA -0.065 61.224 61.300 -0.018 0.000 1.236 100 I CB -0.063 37.928 38.000 -0.015 0.000 1.469 100 I HN 0.749 nan 8.210 nan 0.000 0.512 101 G N 4.004 112.785 108.800 -0.032 0.000 2.369 101 G HA2 -0.050 3.910 3.960 0.000 0.000 0.295 101 G HA3 -0.050 3.910 3.960 0.000 0.000 0.295 101 G C -1.283 173.606 174.900 -0.018 0.000 1.298 101 G CA -0.890 44.190 45.100 -0.034 0.000 0.940 101 G HN 0.379 nan 8.290 nan 0.000 0.536 102 E N 0.191 120.390 120.200 -0.003 0.000 2.414 102 E HA 0.299 4.649 4.350 0.000 0.000 0.263 102 E C 0.043 176.656 176.600 0.021 0.000 1.000 102 E CA 0.279 56.694 56.400 0.025 0.000 0.914 102 E CB 1.044 30.779 29.700 0.058 0.000 0.948 102 E HN 0.466 nan 8.360 nan 0.000 0.444 103 S N 5.096 120.816 115.700 0.034 0.000 2.955 103 S HA 0.238 4.709 4.470 0.000 0.000 0.294 103 S C -0.765 173.866 174.600 0.052 0.000 1.198 103 S CA -0.209 58.014 58.200 0.040 0.000 1.008 103 S CB -0.460 62.763 63.200 0.037 0.000 1.279 103 S HN 0.463 nan 8.310 nan 0.000 0.508 104 K N 1.793 122.235 120.400 0.069 0.000 3.221 104 K HA -0.017 4.303 4.320 0.000 0.000 0.405 104 K C -1.627 174.981 176.600 0.013 0.000 1.279 104 K CA -0.181 56.116 56.287 0.017 0.000 1.004 104 K CB -0.033 32.412 32.500 -0.092 0.000 1.209 104 K HN 0.409 nan 8.250 nan 0.000 0.438 105 S N 2.358 118.081 115.700 0.038 0.000 2.454 105 S HA 0.603 5.073 4.470 0.000 0.000 0.306 105 S C -1.397 173.243 174.600 0.066 0.000 1.100 105 S CA -0.526 57.739 58.200 0.108 0.000 1.087 105 S CB 0.514 63.835 63.200 0.202 0.000 1.019 105 S HN 0.334 nan 8.310 nan 0.000 0.480 106 Y N 0.582 121.010 120.300 0.215 0.000 2.352 106 Y HA 0.379 4.929 4.550 0.000 0.000 0.339 106 Y C 0.585 176.614 175.900 0.216 0.000 0.992 106 Y CA -0.931 57.272 58.100 0.171 0.000 1.100 106 Y CB 0.960 39.437 38.460 0.028 0.000 1.192 106 Y HN 0.670 nan 8.280 nan 0.000 0.458 107 c N 5.017 123.764 118.600 0.245 0.000 2.648 107 c HA 0.113 4.683 4.570 0.000 0.000 0.415 107 c C 0.594 174.481 174.090 -0.339 0.000 1.366 107 c CA -0.493 55.686 56.329 -0.251 0.000 1.756 107 c CB -0.887 41.106 42.510 -0.860 0.000 2.549 107 c HN 0.696 nan 8.230 nan 0.000 0.597 108 E N 4.685 124.738 120.200 -0.245 0.000 2.924 108 E HA -0.025 4.325 4.350 0.000 0.000 0.236 108 E C 0.291 176.445 176.600 -0.744 0.000 1.028 108 E CA 0.566 56.773 56.400 -0.321 0.000 0.952 108 E CB -0.071 29.549 29.700 -0.133 0.000 0.918 108 E HN 0.660 nan 8.360 nan 0.000 0.536 109 L N 0.142 120.883 121.223 -0.803 0.000 2.642 109 L HA 0.746 5.086 4.340 0.000 0.000 0.229 109 L C 0.990 177.758 176.870 -0.169 0.000 1.179 109 L CA -0.297 53.881 54.840 -1.104 0.000 0.834 109 L CB 0.216 41.915 42.059 -0.600 0.000 1.515 109 L HN 0.420 nan 8.230 nan 0.000 0.512 110 G N -0.853 108.107 108.800 0.267 0.000 2.970 110 G HA2 0.273 4.233 3.960 0.000 0.000 0.249 110 G HA3 0.273 4.233 3.960 0.000 0.000 0.249 110 G C -0.118 174.960 174.900 0.298 0.000 1.113 110 G CA 0.001 45.215 45.100 0.190 0.000 1.119 110 G HN 0.977 nan 8.290 nan 0.000 0.552 111 S N -2.193 113.682 115.700 0.291 0.000 2.438 111 S HA 0.214 4.684 4.470 0.000 0.000 0.287 111 S C 0.743 175.012 174.600 -0.552 0.000 0.789 111 S CA 0.180 58.341 58.200 -0.065 0.000 1.342 111 S CB -0.562 62.605 63.200 -0.054 0.000 1.659 111 S HN 1.283 nan 8.310 nan 0.000 0.428 112 T N 1.106 115.321 114.554 -0.566 0.000 3.145 112 T HA 0.357 4.707 4.350 0.000 0.000 0.255 112 T C 1.206 175.402 174.700 -0.840 0.000 1.039 112 T CA 0.443 62.106 62.100 -0.727 0.000 0.928 112 T CB 0.179 68.850 68.868 -0.328 0.000 1.029 112 T HN 0.744 nan 8.240 nan 0.000 0.554 113 G N 2.114 110.394 108.800 -0.867 0.000 3.142 113 G HA2 0.499 4.459 3.960 0.000 0.000 0.178 113 G HA3 0.499 4.459 3.960 0.000 0.000 0.178 113 G C -0.062 174.715 174.900 -0.205 0.000 1.941 113 G CA 0.358 45.206 45.100 -0.421 0.000 0.902 113 G HN 0.846 nan 8.290 nan 0.000 0.517 114 S N -2.680 113.151 115.700 0.218 0.000 2.798 114 S HA 0.464 4.934 4.470 0.000 0.000 0.291 114 S C -0.925 173.744 174.600 0.115 0.000 0.894 114 S CA -0.611 57.797 58.200 0.347 0.000 0.838 114 S CB 0.916 64.194 63.200 0.130 0.000 1.047 114 S HN 0.675 nan 8.310 nan 0.000 0.482 115 M N 0.769 120.377 119.600 0.013 0.000 3.079 115 M HA 0.512 4.992 4.480 0.000 0.000 0.511 115 M C -1.293 174.936 176.300 -0.119 0.000 2.111 115 M CA -0.430 54.850 55.300 -0.034 0.000 0.709 115 M CB 0.760 33.364 32.600 0.006 0.000 3.733 115 M HN 0.830 nan 8.290 nan 0.000 0.466 116 V N 1.662 121.548 119.914 -0.046 0.000 2.732 116 V HA 0.152 4.272 4.120 0.000 0.000 0.297 116 V C -0.610 175.517 176.094 0.055 0.000 1.060 116 V CA -0.276 62.038 62.300 0.024 0.000 1.038 116 V CB 0.636 32.526 31.823 0.111 0.000 1.003 116 V HN 0.705 nan 8.190 nan 0.000 0.481 117 W N 2.101 123.398 121.300 -0.006 0.000 2.030 117 W HA 0.445 5.105 4.660 0.000 0.000 0.371 117 W C 1.203 177.721 176.519 -0.000 0.000 1.456 117 W CA -0.993 56.348 57.345 -0.006 0.000 1.570 117 W CB -0.346 29.129 29.460 0.025 0.000 1.249 117 W HN 0.355 nan 8.180 nan 0.000 0.677 118 N N -0.062 118.811 118.700 0.288 0.000 2.414 118 N HA 0.091 4.831 4.740 0.000 0.000 0.189 118 N C -1.947 173.606 175.510 0.072 0.000 1.039 118 N CA 0.505 53.643 53.050 0.147 0.000 0.889 118 N CB -1.416 37.133 38.487 0.104 0.000 1.085 118 N HN 0.081 nan 8.380 nan 0.000 0.442 119 P HA 0.120 nan 4.420 nan 0.000 0.256 119 P C 0.396 177.611 177.300 -0.143 0.000 1.688 119 P CA 0.379 63.441 63.100 -0.064 0.000 1.162 119 P CB 0.490 32.122 31.700 -0.113 0.000 1.870 120 E N 2.036 122.186 120.200 -0.082 0.000 2.162 120 E HA 0.025 4.375 4.350 0.000 0.000 0.193 120 E C 1.025 177.560 176.600 -0.108 0.000 0.953 120 E CA 0.227 56.568 56.400 -0.099 0.000 0.849 120 E CB 0.266 29.963 29.700 -0.006 0.000 0.810 120 E HN 0.306 nan 8.360 nan 0.000 0.470 121 A N 1.932 124.706 122.820 -0.077 0.000 2.206 121 A HA 0.121 4.441 4.320 0.000 0.000 0.286 121 A C -1.850 175.678 177.584 -0.093 0.000 1.334 121 A CA -0.493 51.504 52.037 -0.066 0.000 0.843 121 A CB -1.383 17.590 19.000 -0.044 0.000 1.169 121 A HN 0.049 nan 8.150 nan 0.000 0.511 122 P HA -0.036 nan 4.420 nan 0.000 0.259 122 P C -0.012 177.227 177.300 -0.102 0.000 1.155 122 P CA 0.391 63.449 63.100 -0.069 0.000 0.759 122 P CB -0.141 31.534 31.700 -0.042 0.000 0.753 123 I N 2.861 123.368 120.570 -0.106 0.000 3.576 123 I HA -0.116 4.055 4.170 0.000 0.000 0.231 123 I C 1.194 177.253 176.117 -0.097 0.000 1.331 123 I CA -0.946 60.272 61.300 -0.137 0.000 1.063 123 I CB -1.030 36.912 38.000 -0.096 0.000 1.517 123 I HN 0.355 nan 8.210 nan 0.000 0.817 124 c N 3.405 121.940 118.600 -0.107 0.000 2.345 124 c HA 0.421 4.992 4.570 0.000 0.000 0.349 124 c C 0.357 174.476 174.090 0.047 0.000 1.130 124 c CA 0.111 56.412 56.329 -0.047 0.000 1.574 124 c CB -2.104 40.349 42.510 -0.096 0.000 2.108 124 c HN 0.865 nan 8.230 nan 0.000 0.516 125 E N 3.251 123.516 120.200 0.109 0.000 2.408 125 E HA 0.484 4.834 4.350 0.000 0.000 0.266 125 E C -1.012 175.639 176.600 0.086 0.000 1.025 125 E CA -0.213 56.294 56.400 0.179 0.000 0.881 125 E CB 1.667 31.435 29.700 0.113 0.000 1.660 125 E HN 0.758 nan 8.360 nan 0.000 0.458 126 S N -0.022 115.685 115.700 0.010 0.000 2.918 126 S HA -0.093 4.377 4.470 0.000 0.000 0.837 126 S C -0.923 173.641 174.600 -0.060 0.000 0.719 126 S CA 0.194 58.388 58.200 -0.010 0.000 1.551 126 S CB -1.368 61.859 63.200 0.046 0.000 1.093 126 S HN 1.497 nan 8.310 nan 0.000 0.622 127 V N 2.496 122.341 119.914 -0.115 0.000 4.394 127 V HA -0.144 3.976 4.120 0.000 0.000 0.413 127 V C -0.158 175.758 176.094 -0.297 0.000 0.674 127 V CA 2.025 64.234 62.300 -0.152 0.000 1.706 127 V CB -1.747 30.036 31.823 -0.066 0.000 2.080 127 V HN 1.526 nan 8.190 nan 0.000 0.482 128 K N 3.025 123.192 120.400 -0.389 0.000 2.575 128 K HA 0.884 5.204 4.320 0.000 0.000 0.279 128 K C -1.264 175.081 176.600 -0.423 0.000 0.969 128 K CA -0.684 55.222 56.287 -0.635 0.000 0.868 128 K CB 1.849 33.500 32.500 -1.415 0.000 1.457 128 K HN 0.187 nan 8.250 nan 0.000 0.426 129 c N 1.893 120.309 118.600 -0.307 0.000 2.369 129 c HA 0.521 5.091 4.570 0.000 0.000 0.322 129 c C -0.524 173.702 174.090 0.227 0.000 1.258 129 c CA -0.479 55.779 56.329 -0.119 0.000 1.487 129 c CB 0.917 43.371 42.510 -0.094 0.000 2.165 129 c HN 0.762 nan 8.230 nan 0.000 0.483 130 Q N 0.528 120.552 119.800 0.373 0.000 2.293 130 Q HA 0.390 4.730 4.340 0.000 0.000 0.216 130 Q C 0.099 176.421 176.000 0.536 0.000 1.003 130 Q CA -0.443 55.748 55.803 0.646 0.000 0.995 130 Q CB 1.057 30.115 28.738 0.535 0.000 1.172 130 Q HN 0.708 nan 8.270 nan 0.000 0.518 131 S N 1.944 117.778 115.700 0.224 0.000 2.481 131 S HA 0.149 4.619 4.470 0.000 0.000 0.282 131 S C -2.194 172.394 174.600 -0.021 0.000 1.243 131 S CA -1.261 56.950 58.200 0.017 0.000 1.078 131 S CB 0.008 63.083 63.200 -0.208 0.000 0.916 131 S HN 0.177 nan 8.310 nan 0.000 0.495 132 P HA 0.169 nan 4.420 nan 0.000 0.266 132 P C -2.443 174.329 177.300 -0.879 0.000 1.193 132 P CA -1.081 61.590 63.100 -0.714 0.000 0.770 132 P CB -0.393 30.695 31.700 -1.020 0.000 0.836 133 P HA 0.051 nan 4.420 nan 0.000 0.274 133 P C -0.511 176.528 177.300 -0.435 0.000 1.246 133 P CA -0.263 62.584 63.100 -0.421 0.000 0.795 133 P CB 0.496 32.055 31.700 -0.236 0.000 1.006 134 S N 1.399 116.974 115.700 -0.209 0.000 2.499 134 S HA 0.385 4.855 4.470 0.000 0.000 0.275 134 S C 0.858 175.402 174.600 -0.093 0.000 1.257 134 S CA -0.766 57.374 58.200 -0.100 0.000 1.050 134 S CB -0.567 62.616 63.200 -0.028 0.000 0.937 134 S HN 0.403 nan 8.310 nan 0.000 0.490 135 I N 0.685 121.217 120.570 -0.063 0.000 3.269 135 I HA 0.320 4.491 4.170 0.000 0.000 0.287 135 I C 0.236 176.320 176.117 -0.054 0.000 1.152 135 I CA -0.772 60.519 61.300 -0.014 0.000 1.263 135 I CB 0.239 38.285 38.000 0.077 0.000 1.439 135 I HN 0.479 nan 8.210 nan 0.000 0.637 136 S N 2.810 118.479 115.700 -0.053 0.000 3.072 136 S HA 0.224 4.694 4.470 0.000 0.000 0.306 136 S C -0.263 174.268 174.600 -0.116 0.000 1.207 136 S CA -0.023 58.135 58.200 -0.070 0.000 1.008 136 S CB -1.145 62.029 63.200 -0.044 0.000 1.390 136 S HN 0.775 nan 8.310 nan 0.000 0.523 137 N N 0.705 119.301 118.700 -0.173 0.000 3.312 137 N HA -0.063 4.677 4.740 0.000 0.000 0.248 137 N C -0.359 174.919 175.510 -0.387 0.000 1.126 137 N CA 0.658 53.507 53.050 -0.334 0.000 0.690 137 N CB -1.074 37.145 38.487 -0.448 0.000 1.126 137 N HN 0.777 nan 8.380 nan 0.000 0.570 138 G N -0.592 108.069 108.800 -0.231 0.000 2.576 138 G HA2 0.731 4.691 3.960 0.000 0.000 0.290 138 G HA3 0.731 4.691 3.960 0.000 0.000 0.290 138 G C -1.228 173.592 174.900 -0.133 0.000 1.442 138 G CA -0.833 44.158 45.100 -0.181 0.000 0.792 138 G HN 0.116 nan 8.290 nan 0.000 0.491 139 R N -1.162 119.259 120.500 -0.131 0.000 2.923 139 R HA 0.725 5.065 4.340 0.000 0.000 0.252 139 R C -0.631 175.557 176.300 -0.187 0.000 1.130 139 R CA -0.984 55.015 56.100 -0.169 0.000 1.043 139 R CB 1.220 31.396 30.300 -0.207 0.000 1.205 139 R HN 0.876 nan 8.270 nan 0.000 0.495 140 H N -1.545 117.337 119.070 -0.314 0.000 2.505 140 H HA 0.587 5.143 4.556 0.000 0.000 0.338 140 H C -0.880 174.320 175.328 -0.212 0.000 1.057 140 H CA -0.842 54.952 56.048 -0.424 0.000 1.202 140 H CB 1.154 30.515 29.762 -0.669 0.000 1.466 140 H HN 0.193 nan 8.280 nan 0.000 0.499 141 N N 1.860 120.514 118.700 -0.077 0.000 2.292 141 N HA 0.636 5.377 4.740 0.000 0.000 0.303 141 N C -0.630 174.910 175.510 0.050 0.000 1.140 141 N CA -0.357 52.658 53.050 -0.058 0.000 0.788 141 N CB 2.464 40.904 38.487 -0.078 0.000 1.361 141 N HN 0.957 nan 8.380 nan 0.000 0.489 142 G N -0.016 108.795 108.800 0.018 0.000 2.441 142 G HA2 0.215 4.175 3.960 0.000 0.000 0.294 142 G HA3 0.215 4.175 3.960 0.000 0.000 0.294 142 G C -0.736 174.137 174.900 -0.044 0.000 1.393 142 G CA -0.388 44.761 45.100 0.082 0.000 0.796 142 G HN 0.441 nan 8.290 nan 0.000 0.494 143 Y N 0.572 120.955 120.300 0.139 0.000 2.176 143 Y HA 0.153 4.703 4.550 0.000 0.000 0.291 143 Y C 1.929 177.815 175.900 -0.024 0.000 1.122 143 Y CA 1.562 59.696 58.100 0.056 0.000 1.128 143 Y CB 0.231 38.738 38.460 0.078 0.000 1.005 143 Y HN 0.607 nan 8.280 nan 0.000 0.509 144 E N -0.357 119.882 120.200 0.065 0.000 2.390 144 E HA 0.166 4.516 4.350 0.000 0.000 0.249 144 E C -0.280 176.074 176.600 -0.409 0.000 0.981 144 E CA -0.413 55.899 56.400 -0.147 0.000 0.860 144 E CB 1.122 30.746 29.700 -0.128 0.000 1.278 144 E HN 0.090 nan 8.360 nan 0.000 0.416 145 D N -0.502 119.653 120.400 -0.409 0.000 2.584 145 D HA 0.128 4.768 4.640 0.000 0.000 0.254 145 D C 0.101 176.030 176.300 -0.618 0.000 1.085 145 D CA 0.590 54.273 54.000 -0.527 0.000 0.971 145 D CB 0.054 40.492 40.800 -0.603 0.000 1.103 145 D HN 0.196 nan 8.370 nan 0.000 0.453 146 F N 0.577 120.433 119.950 -0.156 0.000 2.412 146 F HA 0.163 4.690 4.527 0.000 0.000 0.348 146 F C 0.236 175.987 175.800 -0.081 0.000 1.102 146 F CA -0.448 57.562 58.000 0.017 0.000 1.196 146 F CB 0.394 39.491 39.000 0.163 0.000 1.144 146 F HN -0.028 nan 8.300 nan 0.000 0.541 147 Y N 1.578 122.065 120.300 0.312 0.000 2.833 147 Y HA 0.215 4.765 4.550 0.000 0.000 0.339 147 Y C 1.147 177.125 175.900 0.129 0.000 1.032 147 Y CA -0.091 58.135 58.100 0.210 0.000 1.450 147 Y CB -0.802 37.785 38.460 0.212 0.000 1.296 147 Y HN 0.917 nan 8.280 nan 0.000 0.535 148 T N -3.095 111.595 114.554 0.226 0.000 14.090 148 T HA -0.403 3.947 4.350 0.000 0.000 0.418 148 T C 0.510 175.206 174.700 -0.008 0.000 1.441 148 T CA 1.698 63.853 62.100 0.090 0.000 2.331 148 T CB -0.935 67.979 68.868 0.078 0.000 2.757 148 T HN 0.410 nan 8.240 nan 0.000 0.287 149 D N 1.052 121.435 120.400 -0.030 0.000 3.213 149 D HA 0.468 5.109 4.640 0.000 0.000 0.229 149 D C 1.222 177.493 176.300 -0.049 0.000 1.179 149 D CA 0.733 54.684 54.000 -0.082 0.000 1.218 149 D CB -0.394 40.355 40.800 -0.085 0.000 0.950 149 D HN 1.089 nan 8.370 nan 0.000 0.232 150 G N -0.169 108.606 108.800 -0.041 0.000 2.255 150 G HA2 0.429 4.389 3.960 0.000 0.000 0.267 150 G HA3 0.429 4.389 3.960 0.000 0.000 0.267 150 G C -0.364 174.542 174.900 0.010 0.000 1.177 150 G CA 0.682 45.766 45.100 -0.027 0.000 1.027 150 G HN 0.428 nan 8.290 nan 0.000 0.437 151 S N 0.167 115.877 115.700 0.017 0.000 2.615 151 S HA 0.599 5.070 4.470 0.000 0.000 0.269 151 S C -1.022 173.590 174.600 0.021 0.000 1.161 151 S CA -0.896 57.332 58.200 0.048 0.000 0.817 151 S CB 1.827 65.099 63.200 0.119 0.000 1.131 151 S HN 0.676 nan 8.310 nan 0.000 0.467 152 V N 1.638 121.567 119.914 0.026 0.000 2.350 152 V HA 0.566 4.686 4.120 0.000 0.000 0.276 152 V C -0.575 175.491 176.094 -0.046 0.000 1.028 152 V CA -0.588 61.719 62.300 0.011 0.000 0.860 152 V CB 0.931 32.776 31.823 0.037 0.000 0.990 152 V HN 0.742 nan 8.190 nan 0.000 0.453 153 V N 4.077 123.947 119.914 -0.073 0.000 2.384 153 V HA 0.461 4.581 4.120 0.000 0.000 0.287 153 V C 0.340 176.467 176.094 0.055 0.000 1.020 153 V CA -0.304 61.905 62.300 -0.153 0.000 0.850 153 V CB 1.810 33.540 31.823 -0.155 0.000 0.987 153 V HN 0.922 nan 8.190 nan 0.000 0.436 154 T N 4.780 119.399 114.554 0.108 0.000 2.867 154 T HA 0.652 5.002 4.350 0.000 0.000 0.282 154 T C -0.829 174.059 174.700 0.312 0.000 1.000 154 T CA -0.230 61.973 62.100 0.171 0.000 1.042 154 T CB 0.948 69.896 68.868 0.132 0.000 0.973 154 T HN 0.396 nan 8.240 nan 0.000 0.465 155 Y N 0.472 120.752 120.300 -0.033 0.000 2.567 155 Y HA 0.674 5.224 4.550 0.000 0.000 0.333 155 Y C 0.747 176.598 175.900 -0.081 0.000 1.106 155 Y CA -1.731 56.332 58.100 -0.061 0.000 1.157 155 Y CB 1.567 39.967 38.460 -0.101 0.000 1.277 155 Y HN 0.571 nan 8.280 nan 0.000 0.490 156 S N -0.399 115.338 115.700 0.061 0.000 2.689 156 S HA 0.764 5.235 4.470 0.000 0.000 0.306 156 S C -0.942 173.625 174.600 -0.056 0.000 1.104 156 S CA -0.499 57.688 58.200 -0.021 0.000 0.973 156 S CB 1.618 64.787 63.200 -0.053 0.000 1.121 156 S HN 0.639 nan 8.310 nan 0.000 0.523 157 c N 1.246 119.806 118.600 -0.067 0.000 2.913 157 c HA 0.572 5.142 4.570 0.000 0.000 0.322 157 c C 0.379 174.427 174.090 -0.070 0.000 1.292 157 c CA -1.078 55.196 56.329 -0.091 0.000 1.649 157 c CB 1.257 43.749 42.510 -0.031 0.000 2.139 157 c HN 0.832 nan 8.230 nan 0.000 0.475 158 N N 0.409 119.043 118.700 -0.111 0.000 2.379 158 N HA 0.188 4.928 4.740 0.000 0.000 0.260 158 N C -0.413 175.187 175.510 0.150 0.000 1.254 158 N CA 0.016 53.054 53.050 -0.019 0.000 0.958 158 N CB 0.605 39.036 38.487 -0.092 0.000 1.208 158 N HN 0.579 nan 8.380 nan 0.000 0.532 159 S N 0.069 115.840 115.700 0.119 0.000 2.686 159 S HA 0.356 4.827 4.470 0.000 0.000 0.324 159 S C 0.844 175.509 174.600 0.109 0.000 1.172 159 S CA -0.277 57.981 58.200 0.097 0.000 1.127 159 S CB -0.359 62.866 63.200 0.042 0.000 1.338 159 S HN 0.787 nan 8.310 nan 0.000 0.547 160 G N 2.308 111.160 108.800 0.088 0.000 2.325 160 G HA2 -0.033 3.928 3.960 0.000 0.000 0.214 160 G HA3 -0.033 3.928 3.960 0.000 0.000 0.214 160 G C -0.773 173.911 174.900 -0.360 0.000 1.087 160 G CA -0.765 44.267 45.100 -0.112 0.000 0.811 160 G HN 0.537 nan 8.290 nan 0.000 0.486 161 Y N -0.610 119.663 120.300 -0.046 0.000 2.592 161 Y HA 0.697 5.247 4.550 0.000 0.000 0.334 161 Y C 0.073 175.928 175.900 -0.074 0.000 1.136 161 Y CA -0.840 57.225 58.100 -0.058 0.000 1.042 161 Y CB 2.023 40.447 38.460 -0.060 0.000 1.325 161 Y HN 0.189 nan 8.280 nan 0.000 0.457 162 S N 2.490 118.228 115.700 0.063 0.000 2.542 162 S HA 0.629 5.099 4.470 0.000 0.000 0.293 162 S C -1.430 173.093 174.600 -0.128 0.000 1.089 162 S CA -0.766 57.409 58.200 -0.042 0.000 0.961 162 S CB 1.238 64.410 63.200 -0.046 0.000 1.062 162 S HN 0.333 nan 8.310 nan 0.000 0.483 163 L N 3.039 124.062 121.223 -0.333 0.000 2.350 163 L HA 0.491 4.831 4.340 0.000 0.000 0.275 163 L C -0.369 176.212 176.870 -0.482 0.000 1.099 163 L CA -0.168 54.367 54.840 -0.509 0.000 0.808 163 L CB 0.434 41.942 42.059 -0.918 0.000 1.149 163 L HN 0.552 nan 8.230 nan 0.000 0.442 164 I N 2.336 122.753 120.570 -0.255 0.000 2.382 164 I HA 0.662 4.832 4.170 0.000 0.000 0.285 164 I C 0.508 176.601 176.117 -0.041 0.000 1.007 164 I CA -0.119 61.130 61.300 -0.086 0.000 1.142 164 I CB 0.895 38.856 38.000 -0.064 0.000 1.289 164 I HN 0.685 nan 8.210 nan 0.000 0.453 165 G N 4.543 113.421 108.800 0.130 0.000 2.650 165 G HA2 0.194 4.155 3.960 0.000 0.000 0.310 165 G HA3 0.194 4.155 3.960 0.000 0.000 0.310 165 G C 0.024 175.002 174.900 0.131 0.000 1.270 165 G CA -0.250 44.920 45.100 0.116 0.000 0.810 165 G HN 0.377 nan 8.290 nan 0.000 0.493 166 N N -0.738 118.000 118.700 0.063 0.000 2.258 166 N HA 0.069 4.809 4.740 0.000 0.000 0.183 166 N C 1.177 176.649 175.510 -0.063 0.000 1.029 166 N CA 1.955 55.003 53.050 -0.003 0.000 0.857 166 N CB 0.273 38.754 38.487 -0.011 0.000 1.008 166 N HN 1.040 nan 8.380 nan 0.000 0.433 167 S N -2.832 112.848 115.700 -0.033 0.000 4.596 167 S HA 0.393 4.863 4.470 0.000 0.000 0.046 167 S C -0.183 174.419 174.600 0.002 0.000 0.861 167 S CA -0.204 57.930 58.200 -0.110 0.000 0.881 167 S CB -1.002 62.089 63.200 -0.181 0.000 0.488 167 S HN 0.602 nan 8.310 nan 0.000 0.792 168 G N 0.056 108.887 108.800 0.052 0.000 2.347 168 G HA2 0.402 4.363 3.960 0.000 0.000 0.321 168 G HA3 0.402 4.363 3.960 0.000 0.000 0.321 168 G C -1.454 173.435 174.900 -0.020 0.000 1.412 168 G CA -0.101 45.015 45.100 0.026 0.000 0.990 168 G HN 1.201 nan 8.290 nan 0.000 0.637 169 V N 0.309 120.204 119.914 -0.032 0.000 2.513 169 V HA 0.733 4.853 4.120 0.000 0.000 0.299 169 V C -0.032 176.104 176.094 0.069 0.000 1.035 169 V CA -0.814 61.482 62.300 -0.008 0.000 0.889 169 V CB 1.530 33.335 31.823 -0.029 0.000 0.988 169 V HN 0.888 nan 8.190 nan 0.000 0.440 170 L N 5.034 126.294 121.223 0.062 0.000 2.287 170 L HA 0.599 4.939 4.340 0.000 0.000 0.287 170 L C -0.333 176.544 176.870 0.011 0.000 1.022 170 L CA 0.097 54.955 54.840 0.031 0.000 0.814 170 L CB 1.087 43.148 42.059 0.004 0.000 1.217 170 L HN 0.879 nan 8.230 nan 0.000 0.420 171 c N 3.673 122.235 118.600 -0.063 0.000 2.251 171 c HA 0.649 5.220 4.570 0.000 0.000 0.323 171 c C 0.437 174.397 174.090 -0.217 0.000 1.241 171 c CA -0.383 55.777 56.329 -0.282 0.000 1.601 171 c CB -0.069 42.094 42.510 -0.579 0.000 2.251 171 c HN 0.855 nan 8.230 nan 0.000 0.488 172 S N 3.677 119.260 115.700 -0.195 0.000 2.080 172 S HA 0.558 5.028 4.470 0.000 0.000 0.162 172 S C 0.711 175.223 174.600 -0.147 0.000 1.618 172 S CA 0.554 58.671 58.200 -0.139 0.000 1.200 172 S CB -0.401 62.748 63.200 -0.085 0.000 1.135 172 S HN 1.896 nan 8.310 nan 0.000 0.455 173 G N 0.885 109.574 108.800 -0.185 0.000 2.205 173 G HA2 0.086 4.046 3.960 0.000 0.000 0.180 173 G HA3 0.086 4.046 3.960 0.000 0.000 0.180 173 G C 0.715 175.495 174.900 -0.199 0.000 1.004 173 G CA -0.047 44.954 45.100 -0.165 0.000 0.670 173 G HN 1.779 nan 8.290 nan 0.000 0.496 174 G N -0.545 108.081 108.800 -0.290 0.000 2.455 174 G HA2 0.228 4.188 3.960 0.000 0.000 0.169 174 G HA3 0.228 4.188 3.960 0.000 0.000 0.169 174 G C -0.524 174.187 174.900 -0.315 0.000 1.074 174 G CA 0.367 45.273 45.100 -0.322 0.000 0.796 174 G HN 1.142 nan 8.290 nan 0.000 0.489 175 E N -0.797 119.152 120.200 -0.418 0.000 2.334 175 E HA 0.314 4.664 4.350 0.000 0.000 0.280 175 E C -0.899 175.530 176.600 -0.284 0.000 0.899 175 E CA -0.813 55.427 56.400 -0.266 0.000 0.813 175 E CB 1.169 30.792 29.700 -0.128 0.000 1.318 175 E HN 0.314 nan 8.360 nan 0.000 0.399 176 W N 2.361 123.659 121.300 -0.003 0.000 2.358 176 W HA 0.220 4.880 4.660 0.000 0.000 0.307 176 W C 0.618 177.118 176.519 -0.032 0.000 1.203 176 W CA -0.583 56.754 57.345 -0.013 0.000 1.279 176 W CB 0.942 30.406 29.460 0.007 0.000 1.264 176 W HN 0.362 nan 8.180 nan 0.000 0.474 177 S N 1.740 117.517 115.700 0.128 0.000 2.257 177 S HA 0.386 4.856 4.470 0.000 0.000 0.191 177 S C -0.831 173.788 174.600 0.032 0.000 1.386 177 S CA -0.667 57.569 58.200 0.060 0.000 1.233 177 S CB 0.229 63.441 63.200 0.020 0.000 1.138 177 S HN 0.525 nan 8.310 nan 0.000 0.483 178 D N 1.331 121.743 120.400 0.019 0.000 2.885 178 D HA 0.101 4.741 4.640 0.000 0.000 0.146 178 D C -3.169 173.073 176.300 -0.096 0.000 1.085 178 D CA -0.155 53.828 54.000 -0.028 0.000 1.587 178 D CB 0.934 41.718 40.800 -0.026 0.000 1.317 178 D HN 0.236 nan 8.370 nan 0.000 0.759 179 P HA 0.319 nan 4.420 nan 0.000 0.287 179 P C -2.612 174.571 177.300 -0.195 0.000 1.307 179 P CA -1.307 61.693 63.100 -0.167 0.000 0.777 179 P CB 0.871 32.522 31.700 -0.082 0.000 0.883 180 P HA 0.124 nan 4.420 nan 0.000 0.287 180 P C -0.301 176.897 177.300 -0.170 0.000 1.294 180 P CA 0.088 63.028 63.100 -0.267 0.000 0.776 180 P CB 0.614 32.078 31.700 -0.392 0.000 0.889 181 T N 0.399 114.874 114.554 -0.131 0.000 2.794 181 T HA 0.312 4.662 4.350 0.000 0.000 0.280 181 T C -0.085 174.568 174.700 -0.078 0.000 0.987 181 T CA -0.616 61.434 62.100 -0.084 0.000 0.993 181 T CB 0.172 69.006 68.868 -0.057 0.000 0.939 181 T HN 0.345 nan 8.240 nan 0.000 0.449 182 c N 5.066 123.637 118.600 -0.049 0.000 2.289 182 c HA 0.431 5.002 4.570 0.000 0.000 0.340 182 c C 0.413 174.581 174.090 0.131 0.000 1.152 182 c CA -0.630 55.705 56.329 0.009 0.000 1.650 182 c CB -1.461 41.001 42.510 -0.080 0.000 2.203 182 c HN 0.757 nan 8.230 nan 0.000 0.511 183 Q N 2.111 121.962 119.800 0.086 0.000 2.348 183 Q HA 0.503 4.843 4.340 0.000 0.000 0.271 183 Q C -0.710 175.296 176.000 0.010 0.000 1.067 183 Q CA -0.672 55.165 55.803 0.057 0.000 0.839 183 Q CB 2.320 31.055 28.738 -0.005 0.000 1.354 183 Q HN 0.602 nan 8.270 nan 0.000 0.447 184 I N 1.461 121.994 120.570 -0.063 0.000 2.243 184 I HA 0.199 4.369 4.170 0.000 0.000 0.289 184 I C -0.172 175.891 176.117 -0.089 0.000 1.140 184 I CA -0.390 60.829 61.300 -0.134 0.000 1.289 184 I CB 0.547 38.400 38.000 -0.245 0.000 1.498 184 I HN 0.199 nan 8.210 nan 0.000 0.561 185 V N 1.939 121.810 119.914 -0.070 0.000 2.777 185 V HA 0.707 4.827 4.120 0.000 0.000 0.306 185 V C -0.962 175.091 176.094 -0.068 0.000 1.112 185 V CA -0.708 61.554 62.300 -0.064 0.000 0.917 185 V CB 2.141 33.927 31.823 -0.062 0.000 1.018 185 V HN 0.346 nan 8.190 nan 0.000 0.426 186 K N 4.051 124.415 120.400 -0.060 0.000 2.259 186 K HA 0.718 5.038 4.320 0.000 0.000 0.252 186 K C -0.816 175.744 176.600 -0.066 0.000 0.936 186 K CA -0.195 56.060 56.287 -0.055 0.000 0.810 186 K CB 1.902 34.378 32.500 -0.039 0.000 1.143 186 K HN 0.909 nan 8.250 nan 0.000 0.427 187 c N 5.134 123.675 118.600 -0.098 0.000 2.585 187 c HA 0.378 4.948 4.570 0.000 0.000 0.406 187 c C -1.772 172.415 174.090 0.162 0.000 1.312 187 c CA -0.945 55.298 56.329 -0.144 0.000 1.924 187 c CB -0.289 41.823 42.510 -0.663 0.000 2.578 187 c HN 0.643 nan 8.230 nan 0.000 0.580 188 P HA 0.238 nan 4.420 nan 0.000 0.284 188 P C -0.940 176.655 177.300 0.491 0.000 1.292 188 P CA -0.403 62.861 63.100 0.273 0.000 0.800 188 P CB 0.479 32.327 31.700 0.247 0.000 1.188 189 H N 0.394 119.670 119.070 0.343 0.000 3.034 189 H HA 0.082 4.638 4.556 0.000 0.000 0.324 189 H C -1.410 174.028 175.328 0.183 0.000 1.015 189 H CA -0.254 55.976 56.048 0.303 0.000 1.429 189 H CB -0.768 29.097 29.762 0.171 0.000 1.429 189 H HN 0.282 nan 8.280 nan 0.000 0.585 190 P HA -0.011 nan 4.420 nan 0.000 0.271 190 P C -0.478 176.766 177.300 -0.094 0.000 1.226 190 P CA -0.444 62.481 63.100 -0.291 0.000 0.765 190 P CB 0.627 32.149 31.700 -0.296 0.000 0.835 191 T N 2.772 117.213 114.554 -0.188 0.000 2.782 191 T HA 0.595 4.946 4.350 0.000 0.000 0.298 191 T C 0.108 174.689 174.700 -0.197 0.000 0.944 191 T CA -0.588 61.439 62.100 -0.122 0.000 1.001 191 T CB -0.275 68.543 68.868 -0.085 0.000 0.932 191 T HN 0.465 nan 8.240 nan 0.000 0.524 192 I N 1.430 121.896 120.570 -0.175 0.000 2.752 192 I HA 0.427 4.598 4.170 0.000 0.000 0.295 192 I C 0.041 176.071 176.117 -0.144 0.000 1.219 192 I CA -0.469 60.680 61.300 -0.252 0.000 1.030 192 I CB 2.212 39.931 38.000 -0.468 0.000 1.259 192 I HN 0.520 nan 8.210 nan 0.000 0.423 193 S N 3.959 119.566 115.700 -0.155 0.000 2.506 193 S HA 0.246 4.716 4.470 0.000 0.000 0.219 193 S C 0.950 175.477 174.600 -0.121 0.000 1.031 193 S CA -0.058 58.076 58.200 -0.109 0.000 0.911 193 S CB 0.096 63.236 63.200 -0.100 0.000 0.812 193 S HN 0.681 nan 8.310 nan 0.000 0.497 194 N N 0.925 119.500 118.700 -0.208 0.000 2.171 194 N HA 0.202 4.942 4.740 0.000 0.000 0.212 194 N C -0.056 175.312 175.510 -0.236 0.000 1.184 194 N CA 0.132 53.014 53.050 -0.279 0.000 0.888 194 N CB 1.382 39.486 38.487 -0.637 0.000 1.038 194 N HN 0.306 nan 8.380 nan 0.000 0.517 195 G N 1.164 109.852 108.800 -0.186 0.000 2.990 195 G HA2 0.338 4.298 3.960 0.000 0.000 0.300 195 G HA3 0.338 4.298 3.960 0.000 0.000 0.300 195 G C -0.860 174.023 174.900 -0.029 0.000 1.498 195 G CA -0.440 44.547 45.100 -0.187 0.000 1.074 195 G HN 0.112 nan 8.290 nan 0.000 0.542 196 Y N 2.569 122.894 120.300 0.041 0.000 2.359 196 Y HA 0.588 5.138 4.550 0.000 0.000 0.330 196 Y C 0.482 176.463 175.900 0.134 0.000 1.143 196 Y CA -2.137 56.008 58.100 0.074 0.000 1.318 196 Y CB 0.769 39.221 38.460 -0.014 0.000 1.234 196 Y HN 0.341 nan 8.280 nan 0.000 0.522 197 L N 1.964 123.395 121.223 0.348 0.000 2.319 197 L HA 0.482 4.822 4.340 0.000 0.000 0.280 197 L C -0.237 176.735 176.870 0.170 0.000 1.099 197 L CA -0.241 54.702 54.840 0.172 0.000 0.828 197 L CB 0.788 42.877 42.059 0.050 0.000 1.150 197 L HN 0.820 nan 8.230 nan 0.000 0.442 198 S N 3.045 118.805 115.700 0.100 0.000 2.259 198 S HA 0.515 4.985 4.470 0.000 0.000 0.181 198 S C -0.245 174.393 174.600 0.064 0.000 1.589 198 S CA -0.177 58.088 58.200 0.108 0.000 1.234 198 S CB -0.255 63.020 63.200 0.126 0.000 1.119 198 S HN 0.906 nan 8.310 nan 0.000 0.458 199 S N 2.883 118.631 115.700 0.081 0.000 2.666 199 S HA 0.470 4.940 4.470 0.000 0.000 0.165 199 S C -0.065 174.596 174.600 0.102 0.000 0.865 199 S CA 0.270 58.502 58.200 0.053 0.000 1.038 199 S CB -0.378 62.816 63.200 -0.010 0.000 1.507 199 S HN 1.818 nan 8.310 nan 0.000 0.422 200 G N 3.412 112.298 108.800 0.144 0.000 2.502 200 G HA2 -0.225 3.735 3.960 0.000 0.000 0.273 200 G HA3 -0.225 3.735 3.960 0.000 0.000 0.273 200 G C -0.550 174.547 174.900 0.329 0.000 1.021 200 G CA -0.034 45.179 45.100 0.189 0.000 1.333 200 G HN 1.163 nan 8.290 nan 0.000 0.508 201 F N 2.792 122.839 119.950 0.161 0.000 2.390 201 F HA 0.641 5.168 4.527 0.000 0.000 0.361 201 F C 0.579 176.411 175.800 0.052 0.000 1.124 201 F CA -0.568 57.543 58.000 0.186 0.000 1.149 201 F CB 0.571 39.657 39.000 0.143 0.000 1.160 201 F HN 0.281 nan 8.300 nan 0.000 0.501 202 K N 5.433 125.470 120.400 -0.605 0.000 2.238 202 K HA 0.470 4.790 4.320 0.000 0.000 0.239 202 K C 0.728 176.656 176.600 -1.119 0.000 0.987 202 K CA -0.948 54.879 56.287 -0.766 0.000 0.857 202 K CB 2.190 34.259 32.500 -0.718 0.000 1.154 202 K HN 0.609 nan 8.250 nan 0.000 0.439 203 R N 0.028 120.120 120.500 -0.680 0.000 2.057 203 R HA 0.022 4.362 4.340 0.000 0.000 0.224 203 R C 0.663 176.532 176.300 -0.719 0.000 1.136 203 R CA 0.766 56.545 56.100 -0.534 0.000 0.968 203 R CB 0.087 30.276 30.300 -0.184 0.000 0.863 203 R HN 0.342 nan 8.270 nan 0.000 0.433 204 S N 0.563 115.963 115.700 -0.501 0.000 2.669 204 S HA 0.349 4.819 4.470 0.000 0.000 0.315 204 S C -0.929 173.488 174.600 -0.305 0.000 1.106 204 S CA -0.809 57.181 58.200 -0.351 0.000 1.107 204 S CB 0.199 63.294 63.200 -0.174 0.000 0.990 204 S HN 0.073 nan 8.310 nan 0.000 0.471 205 Y N 2.181 122.389 120.300 -0.154 0.000 2.282 205 Y HA 0.399 4.949 4.550 0.000 0.000 0.335 205 Y C 1.896 177.730 175.900 -0.111 0.000 1.335 205 Y CA 0.183 58.209 58.100 -0.123 0.000 1.529 205 Y CB 0.610 38.987 38.460 -0.139 0.000 1.429 205 Y HN 0.741 nan 8.280 nan 0.000 0.563 206 S N -0.940 114.826 115.700 0.109 0.000 3.248 206 S HA 0.131 4.601 4.470 0.000 0.000 0.173 206 S C 0.499 175.116 174.600 0.030 0.000 0.749 206 S CA -0.159 58.074 58.200 0.055 0.000 0.898 206 S CB -0.487 62.775 63.200 0.104 0.000 1.027 206 S HN 0.536 nan 8.310 nan 0.000 0.781 207 Y N 4.783 125.028 120.300 -0.092 0.000 2.841 207 Y HA 0.293 4.843 4.550 0.000 0.000 0.504 207 Y C 0.619 176.415 175.900 -0.172 0.000 1.401 207 Y CA 0.051 58.085 58.100 -0.110 0.000 2.180 207 Y CB -0.766 37.656 38.460 -0.065 0.000 1.800 207 Y HN 0.750 nan 8.280 nan 0.000 0.683 208 N N 1.315 120.033 118.700 0.029 0.000 2.499 208 N HA 0.209 4.949 4.740 0.000 0.000 0.281 208 N C -1.764 173.596 175.510 -0.250 0.000 1.098 208 N CA -0.345 52.610 53.050 -0.159 0.000 0.979 208 N CB 0.987 39.398 38.487 -0.127 0.000 1.121 208 N HN 0.322 nan 8.380 nan 0.000 0.466 209 D N 0.417 120.663 120.400 -0.258 0.000 2.896 209 D HA 0.180 4.821 4.640 0.000 0.000 0.241 209 D C -1.059 175.157 176.300 -0.139 0.000 1.188 209 D CA -0.406 53.450 54.000 -0.240 0.000 0.879 209 D CB 1.368 41.906 40.800 -0.437 0.000 1.553 209 D HN 0.726 nan 8.370 nan 0.000 0.515 210 N N 2.810 121.444 118.700 -0.110 0.000 2.480 210 N HA 0.055 4.796 4.740 0.000 0.000 0.281 210 N C 0.065 175.487 175.510 -0.147 0.000 1.381 210 N CA -0.247 52.754 53.050 -0.082 0.000 0.903 210 N CB 0.977 39.421 38.487 -0.072 0.000 1.274 210 N HN 0.259 nan 8.380 nan 0.000 0.505 211 V N -0.243 119.550 119.914 -0.201 0.000 2.555 211 V HA -0.001 4.119 4.120 0.000 0.000 0.299 211 V C -0.308 175.460 176.094 -0.542 0.000 1.012 211 V CA -0.094 62.030 62.300 -0.294 0.000 1.180 211 V CB -0.232 31.440 31.823 -0.252 0.000 0.887 211 V HN 0.137 nan 8.190 nan 0.000 0.476 212 D N 5.950 126.158 120.400 -0.320 0.000 2.371 212 D HA 0.377 5.017 4.640 0.000 0.000 0.256 212 D C -0.381 175.751 176.300 -0.280 0.000 1.193 212 D CA 0.229 54.071 54.000 -0.263 0.000 0.881 212 D CB 0.341 41.077 40.800 -0.107 0.000 1.143 212 D HN 0.591 nan 8.370 nan 0.000 0.473 213 F N 2.354 122.280 119.950 -0.040 0.000 2.438 213 F HA 0.149 4.676 4.527 0.000 0.000 0.360 213 F C 1.179 176.898 175.800 -0.135 0.000 1.118 213 F CA -0.563 57.390 58.000 -0.077 0.000 1.164 213 F CB 0.475 39.422 39.000 -0.090 0.000 1.131 213 F HN 0.101 nan 8.300 nan 0.000 0.527 214 K N 4.456 124.821 120.400 -0.058 0.000 2.285 214 K HA 0.347 4.667 4.320 0.000 0.000 0.286 214 K C -0.477 175.854 176.600 -0.449 0.000 1.072 214 K CA -0.479 55.675 56.287 -0.220 0.000 0.913 214 K CB 0.405 32.770 32.500 -0.224 0.000 1.067 214 K HN 0.713 nan 8.250 nan 0.000 0.479 215 c N 3.590 122.019 118.600 -0.285 0.000 2.649 215 c HA 0.162 4.732 4.570 0.000 0.000 0.377 215 c C 0.797 174.691 174.090 -0.327 0.000 1.321 215 c CA -0.406 55.770 56.329 -0.254 0.000 2.368 215 c CB 0.279 42.744 42.510 -0.075 0.000 2.597 215 c HN 0.828 nan 8.230 nan 0.000 0.678 216 K N -0.214 120.116 120.400 -0.117 0.000 2.098 216 K HA 0.224 4.544 4.320 0.000 0.000 0.244 216 K C -0.515 176.130 176.600 0.075 0.000 1.014 216 K CA -0.401 55.879 56.287 -0.012 0.000 0.917 216 K CB 0.229 32.889 32.500 0.267 0.000 1.072 216 K HN 0.581 nan 8.250 nan 0.000 0.477 217 Y N 0.991 121.371 120.300 0.133 0.000 3.637 217 Y HA -0.089 4.462 4.550 0.000 0.000 0.351 217 Y C 1.048 176.854 175.900 -0.157 0.000 0.868 217 Y CA 1.309 59.409 58.100 -0.001 0.000 2.081 217 Y CB -1.049 37.416 38.460 0.008 0.000 2.441 217 Y HN 0.802 nan 8.280 nan 0.000 0.390 218 G N -1.016 107.730 108.800 -0.091 0.000 2.245 218 G HA2 -0.155 3.806 3.960 0.000 0.000 0.116 218 G HA3 -0.155 3.806 3.960 0.000 0.000 0.116 218 G C -0.730 173.983 174.900 -0.311 0.000 1.054 218 G CA -0.979 44.008 45.100 -0.188 0.000 0.728 218 G HN 0.315 nan 8.290 nan 0.000 0.483 219 Y N -0.451 119.837 120.300 -0.019 0.000 2.598 219 Y HA 0.790 5.341 4.550 0.000 0.000 0.340 219 Y C 0.428 176.305 175.900 -0.039 0.000 1.038 219 Y CA -1.147 56.936 58.100 -0.028 0.000 1.100 219 Y CB 1.742 40.179 38.460 -0.038 0.000 1.281 219 Y HN 0.108 nan 8.280 nan 0.000 0.488 220 K N 1.399 121.886 120.400 0.145 0.000 2.259 220 K HA 0.460 4.780 4.320 0.000 0.000 0.252 220 K C -1.552 175.065 176.600 0.027 0.000 0.936 220 K CA -0.744 55.579 56.287 0.059 0.000 0.810 220 K CB 0.988 33.511 32.500 0.038 0.000 1.143 220 K HN 0.505 nan 8.250 nan 0.000 0.427 221 L N 2.754 123.980 121.223 0.004 0.000 2.418 221 L HA 0.110 4.450 4.340 0.000 0.000 0.274 221 L C 0.416 177.272 176.870 -0.022 0.000 1.135 221 L CA 0.509 55.335 54.840 -0.023 0.000 0.870 221 L CB 0.726 42.782 42.059 -0.006 0.000 1.154 221 L HN 0.611 nan 8.230 nan 0.000 0.462 222 S N 2.628 118.301 115.700 -0.044 0.000 2.468 222 S HA 0.715 5.185 4.470 0.000 0.000 0.190 222 S C 0.201 174.772 174.600 -0.048 0.000 1.445 222 S CA 0.170 58.349 58.200 -0.036 0.000 1.084 222 S CB -0.167 63.013 63.200 -0.034 0.000 1.175 222 S HN 1.047 nan 8.310 nan 0.000 0.484 223 G N 1.394 110.174 108.800 -0.033 0.000 2.356 223 G HA2 0.228 4.188 3.960 0.000 0.000 0.266 223 G HA3 0.228 4.188 3.960 0.000 0.000 0.266 223 G C -0.534 174.366 174.900 -0.001 0.000 1.312 223 G CA -0.248 44.835 45.100 -0.028 0.000 0.922 223 G HN 0.503 nan 8.290 nan 0.000 0.480 224 S N -1.420 114.292 115.700 0.021 0.000 2.626 224 S HA 0.592 5.063 4.470 0.000 0.000 0.257 224 S C 0.591 175.254 174.600 0.105 0.000 1.288 224 S CA 0.803 59.040 58.200 0.062 0.000 0.980 224 S CB 0.772 64.025 63.200 0.088 0.000 0.975 224 S HN 1.218 nan 8.310 nan 0.000 0.577 225 S N 1.032 116.811 115.700 0.132 0.000 2.472 225 S HA 0.506 4.977 4.470 0.000 0.000 0.191 225 S C -1.561 173.110 174.600 0.118 0.000 1.244 225 S CA -0.251 58.056 58.200 0.178 0.000 1.227 225 S CB 0.064 63.321 63.200 0.094 0.000 1.381 225 S HN 0.958 nan 8.310 nan 0.000 0.394 226 S N -0.252 115.523 115.700 0.126 0.000 2.744 226 S HA 0.482 4.952 4.470 0.000 0.000 0.284 226 S C -1.311 173.309 174.600 0.032 0.000 0.979 226 S CA -0.720 57.438 58.200 -0.071 0.000 0.870 226 S CB 0.963 64.141 63.200 -0.036 0.000 1.094 226 S HN 0.051 nan 8.310 nan 0.000 0.458 227 S N 1.308 116.979 115.700 -0.049 0.000 2.776 227 S HA 0.710 5.180 4.470 0.000 0.000 0.284 227 S C -0.625 174.139 174.600 0.273 0.000 1.160 227 S CA -0.444 57.873 58.200 0.195 0.000 1.051 227 S CB 1.601 64.975 63.200 0.291 0.000 1.037 227 S HN 0.854 nan 8.310 nan 0.000 0.485 228 T N 2.172 116.853 114.554 0.211 0.000 2.909 228 T HA 0.325 4.676 4.350 0.000 0.000 0.286 228 T C 0.154 174.838 174.700 -0.026 0.000 1.002 228 T CA -0.372 61.763 62.100 0.059 0.000 1.074 228 T CB 0.897 69.778 68.868 0.022 0.000 0.984 228 T HN 0.661 nan 8.240 nan 0.000 0.495 229 c N 2.700 121.123 118.600 -0.294 0.000 2.463 229 c HA 0.677 5.247 4.570 0.000 0.000 0.380 229 c C 0.518 174.465 174.090 -0.238 0.000 1.264 229 c CA -0.034 55.989 56.329 -0.511 0.000 2.161 229 c CB -0.452 41.695 42.510 -0.605 0.000 2.515 229 c HN 0.908 nan 8.230 nan 0.000 0.565 230 S N 4.769 120.337 115.700 -0.221 0.000 2.671 230 S HA 0.683 5.153 4.470 0.000 0.000 0.299 230 S C -2.718 171.825 174.600 -0.096 0.000 1.116 230 S CA -0.525 57.615 58.200 -0.101 0.000 0.912 230 S CB 2.126 65.307 63.200 -0.031 0.000 1.130 230 S HN 0.786 nan 8.310 nan 0.000 0.501 231 P HA 0.372 nan 4.420 nan 0.000 0.272 231 P C 0.639 177.921 177.300 -0.029 0.000 1.223 231 P CA 0.588 63.661 63.100 -0.044 0.000 0.784 231 P CB 0.273 31.956 31.700 -0.029 0.000 0.923 232 G N 2.732 111.516 108.800 -0.027 0.000 2.669 232 G HA2 -0.239 3.721 3.960 0.000 0.000 0.250 232 G HA3 -0.239 3.721 3.960 0.000 0.000 0.250 232 G C -0.307 174.587 174.900 -0.011 0.000 1.247 232 G CA 0.310 45.403 45.100 -0.012 0.000 0.958 232 G HN 0.703 nan 8.290 nan 0.000 0.559 233 N N 1.039 119.748 118.700 0.015 0.000 2.700 233 N HA 0.529 5.269 4.740 0.000 0.000 0.242 233 N C -0.834 174.736 175.510 0.100 0.000 1.541 233 N CA 0.600 53.674 53.050 0.040 0.000 0.764 233 N CB 0.867 39.386 38.487 0.052 0.000 1.319 233 N HN 0.962 nan 8.380 nan 0.000 0.518 234 T N -2.073 112.537 114.554 0.095 0.000 2.923 234 T HA 0.464 4.814 4.350 0.000 0.000 0.311 234 T C -1.091 173.721 174.700 0.186 0.000 1.183 234 T CA -0.632 61.576 62.100 0.181 0.000 1.020 234 T CB 0.855 69.790 68.868 0.112 0.000 1.165 234 T HN 0.067 nan 8.240 nan 0.000 0.482 235 W N 1.423 122.737 121.300 0.024 0.000 2.496 235 W HA 0.667 5.328 4.660 0.000 0.000 0.327 235 W C 0.293 176.825 176.519 0.021 0.000 1.086 235 W CA -0.750 56.608 57.345 0.022 0.000 1.222 235 W CB 1.293 30.776 29.460 0.038 0.000 1.304 235 W HN 0.436 nan 8.180 nan 0.000 0.547 236 K N 3.977 124.510 120.400 0.221 0.000 2.463 236 K HA 0.341 4.662 4.320 0.000 0.000 0.255 236 K C -2.531 174.148 176.600 0.131 0.000 0.942 236 K CA -1.707 54.663 56.287 0.139 0.000 0.814 236 K CB 2.278 34.823 32.500 0.075 0.000 1.122 236 K HN 0.120 nan 8.250 nan 0.000 0.425 237 P HA 0.100 nan 4.420 nan 0.000 0.286 237 P C -0.535 176.840 177.300 0.125 0.000 1.269 237 P CA -0.402 62.761 63.100 0.104 0.000 0.787 237 P CB 0.954 32.698 31.700 0.073 0.000 0.920 238 E N 2.665 122.929 120.200 0.107 0.000 3.326 238 E HA -0.136 4.214 4.350 0.000 0.000 0.285 238 E C -0.018 176.591 176.600 0.015 0.000 0.864 238 E CA 0.283 56.732 56.400 0.082 0.000 0.984 238 E CB 0.035 29.763 29.700 0.046 0.000 0.952 238 E HN 0.240 nan 8.360 nan 0.000 0.525 239 L N 7.017 128.209 121.223 -0.051 0.000 2.771 239 L HA -0.024 4.316 4.340 0.000 0.000 0.278 239 L C -1.535 175.195 176.870 -0.233 0.000 1.175 239 L CA -0.006 54.710 54.840 -0.206 0.000 0.973 239 L CB -1.318 40.556 42.059 -0.310 0.000 1.286 239 L HN 0.630 nan 8.230 nan 0.000 0.481 240 P HA 0.334 nan 4.420 nan 0.000 0.282 240 P C -0.845 176.246 177.300 -0.348 0.000 1.287 240 P CA -0.760 62.181 63.100 -0.266 0.000 0.792 240 P CB 1.687 33.260 31.700 -0.211 0.000 1.163 241 K N -0.486 119.765 120.400 -0.247 0.000 2.443 241 K HA 0.390 4.710 4.320 0.000 0.000 0.252 241 K C -1.390 175.088 176.600 -0.203 0.000 0.933 241 K CA -0.677 55.464 56.287 -0.242 0.000 0.792 241 K CB 1.501 33.894 32.500 -0.179 0.000 1.185 241 K HN 0.483 nan 8.250 nan 0.000 0.425 242 c N 6.426 124.886 118.600 -0.234 0.000 2.256 242 c HA 0.614 5.184 4.570 0.000 0.000 0.333 242 c C -0.078 173.879 174.090 -0.221 0.000 1.183 242 c CA -0.236 55.982 56.329 -0.184 0.000 1.692 242 c CB -1.581 40.814 42.510 -0.192 0.000 2.274 242 c HN 0.507 nan 8.230 nan 0.000 0.509 243 V N 0.000 119.869 119.914 -0.075 0.000 2.409 243 V HA 0.000 4.120 4.120 0.000 0.000 0.244 243 V CA 0.000 62.313 62.300 0.022 0.000 1.235 243 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 243 V HN 0.000 nan 8.190 nan 0.000 0.556