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 3h24_1_A DATA FIRST_RESID 2 DATA SEQUENCE KWDYDLRCGE YTLNLNEKTL IMGILNVTPD SFSDGGSYNE VDAAVRHAKE DATA SEQUENCE MRDEGAHIID IGGESTXXXX XXVSVEEEIK RVVPMIQAVS KEVKLPISID DATA SEQUENCE TYKAEVAKQA IEAGAHIIND IWGAKAEPKI AEVAAHYDVP IILMHNRDNM DATA SEQUENCE NYRNLMADMI ADLYDSIKIA KDAGVRDENI ILDPGIGFAK TPEQNLEAMR DATA SEQUENCE NLEQLNVLGY PVLLGTSRKS FIGHVLDLPV EERLEGTGAT VCLGIEKGCE DATA SEQUENCE FVRVHDVKEM SRMAKMMDAM IGK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.341 176.600 -0.431 0.000 0.988 2 K CA 0.000 56.114 56.287 -0.288 0.000 0.838 2 K CB 0.000 32.300 32.500 -0.333 0.000 1.064 3 W N 3.836 125.076 121.300 -0.100 0.000 2.315 3 W HA 0.166 4.826 4.660 -0.000 0.000 0.316 3 W C 0.379 176.845 176.519 -0.088 0.000 1.211 3 W CA -0.090 57.168 57.345 -0.145 0.000 1.201 3 W CB 0.930 30.173 29.460 -0.362 0.000 1.184 3 W HN 0.320 nan 8.180 nan 0.000 0.544 4 D N 1.019 121.577 120.400 0.263 0.000 2.342 4 D HA 0.030 4.670 4.640 -0.000 0.000 0.221 4 D C -0.462 175.995 176.300 0.260 0.000 1.101 4 D CA -0.113 54.005 54.000 0.198 0.000 0.837 4 D CB -0.629 40.265 40.800 0.157 0.000 0.938 4 D HN 0.355 nan 8.370 nan 0.000 0.508 5 Y N -1.599 118.797 120.300 0.159 0.000 2.597 5 Y HA 0.595 5.145 4.550 0.000 0.000 0.340 5 Y C -1.379 174.575 175.900 0.091 0.000 1.097 5 Y CA -1.453 56.713 58.100 0.110 0.000 1.037 5 Y CB 1.153 39.678 38.460 0.110 0.000 1.305 5 Y HN -0.304 nan 8.280 nan 0.000 0.463 6 D N 2.521 122.999 120.400 0.130 0.000 2.272 6 D HA 0.286 4.926 4.640 -0.000 0.000 0.247 6 D C -0.609 175.772 176.300 0.135 0.000 0.990 6 D CA -0.569 53.434 54.000 0.005 0.000 0.931 6 D CB 2.617 43.437 40.800 0.033 0.000 1.195 6 D HN 0.622 nan 8.370 nan 0.000 0.477 7 L N 1.586 122.837 121.223 0.047 0.000 2.462 7 L HA 0.054 4.394 4.340 -0.000 0.000 0.272 7 L C 0.262 177.206 176.870 0.123 0.000 1.166 7 L CA 0.093 55.015 54.840 0.136 0.000 0.880 7 L CB 0.195 42.325 42.059 0.119 0.000 1.142 7 L HN 0.072 nan 8.230 nan 0.000 0.473 8 R N 3.504 124.087 120.500 0.138 0.000 2.229 8 R HA 0.297 4.637 4.340 -0.000 0.000 0.328 8 R C -0.955 175.411 176.300 0.110 0.000 1.009 8 R CA -0.354 55.812 56.100 0.110 0.000 0.864 8 R CB 0.936 31.298 30.300 0.102 0.000 1.085 8 R HN 0.560 nan 8.270 nan 0.000 0.453 9 C N 2.848 122.211 119.300 0.106 0.000 3.328 9 C HA 0.366 4.826 4.460 -0.000 0.000 0.230 9 C C 1.421 176.496 174.990 0.141 0.000 1.232 9 C CA -0.464 58.635 59.018 0.135 0.000 1.431 9 C CB 0.063 27.859 27.740 0.095 0.000 1.818 9 C HN 1.073 nan 8.230 nan 0.000 0.484 10 G N 2.762 111.654 108.800 0.153 0.000 2.699 10 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.347 10 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.347 10 G C 1.274 176.167 174.900 -0.013 0.000 1.225 10 G CA 1.263 46.429 45.100 0.111 0.000 0.973 10 G HN 0.764 nan 8.290 nan 0.000 0.551 11 E N -0.106 120.016 120.200 -0.131 0.000 2.265 11 E HA -0.018 4.332 4.350 -0.000 0.000 0.196 11 E C 0.462 176.790 176.600 -0.453 0.000 0.996 11 E CA 0.778 56.956 56.400 -0.370 0.000 0.832 11 E CB -0.083 29.285 29.700 -0.553 0.000 0.756 11 E HN 0.622 nan 8.360 nan 0.000 0.491 12 Y N -0.409 119.850 120.300 -0.069 0.000 2.487 12 Y HA 0.412 4.962 4.550 0.000 0.000 0.337 12 Y C -0.232 175.641 175.900 -0.045 0.000 1.076 12 Y CA -1.071 56.979 58.100 -0.084 0.000 1.115 12 Y CB 2.277 40.636 38.460 -0.167 0.000 1.235 12 Y HN -0.324 nan 8.280 nan 0.000 0.468 13 T N 3.803 118.442 114.554 0.142 0.000 2.864 13 T HA 0.445 4.795 4.350 -0.000 0.000 0.299 13 T C -0.840 173.887 174.700 0.045 0.000 1.011 13 T CA -0.629 61.517 62.100 0.076 0.000 0.975 13 T CB 0.150 69.050 68.868 0.053 0.000 0.962 13 T HN 0.359 nan 8.240 nan 0.000 0.448 14 L N 4.127 125.368 121.223 0.030 0.000 2.262 14 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 14 L C 0.660 177.483 176.870 -0.078 0.000 1.035 14 L CA -0.891 53.935 54.840 -0.023 0.000 0.820 14 L CB 0.695 42.768 42.059 0.024 0.000 1.204 14 L HN 0.492 nan 8.230 nan 0.000 0.424 15 N N 3.677 122.309 118.700 -0.114 0.000 2.497 15 N HA 0.154 4.894 4.740 -0.000 0.000 0.271 15 N C 0.318 175.700 175.510 -0.214 0.000 1.142 15 N CA -0.039 52.931 53.050 -0.133 0.000 0.965 15 N CB 1.496 39.926 38.487 -0.094 0.000 1.077 15 N HN 0.597 nan 8.380 nan 0.000 0.462 16 L N 2.778 123.862 121.223 -0.231 0.000 2.607 16 L HA 0.211 4.551 4.340 -0.000 0.000 0.228 16 L C 0.929 177.749 176.870 -0.084 0.000 1.123 16 L CA 0.025 54.677 54.840 -0.313 0.000 0.890 16 L CB 0.022 41.720 42.059 -0.601 0.000 1.103 16 L HN 0.476 nan 8.230 nan 0.000 0.468 17 N N -0.905 117.773 118.700 -0.038 0.000 2.197 17 N HA -0.021 4.719 4.740 -0.000 0.000 0.201 17 N C 1.369 176.859 175.510 -0.034 0.000 1.148 17 N CA 0.225 53.285 53.050 0.017 0.000 0.883 17 N CB 0.845 39.347 38.487 0.025 0.000 1.012 17 N HN 0.348 nan 8.380 nan 0.000 0.507 18 E N 1.103 121.258 120.200 -0.074 0.000 2.099 18 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 18 E C -0.008 176.545 176.600 -0.080 0.000 0.962 18 E CA 0.706 57.063 56.400 -0.071 0.000 0.826 18 E CB 0.450 30.102 29.700 -0.081 0.000 0.788 18 E HN 0.222 nan 8.360 nan 0.000 0.461 19 K N -0.421 119.905 120.400 -0.125 0.000 2.536 19 K HA 0.319 4.639 4.320 -0.000 0.000 0.269 19 K C -1.116 175.397 176.600 -0.146 0.000 0.965 19 K CA -0.782 55.441 56.287 -0.106 0.000 0.860 19 K CB 1.440 33.884 32.500 -0.093 0.000 1.423 19 K HN -0.273 nan 8.250 nan 0.000 0.438 20 T N 2.405 116.905 114.554 -0.090 0.000 2.867 20 T HA 0.115 4.465 4.350 -0.000 0.000 0.297 20 T C 0.274 174.923 174.700 -0.085 0.000 0.989 20 T CA -0.103 61.938 62.100 -0.098 0.000 1.159 20 T CB -0.185 68.673 68.868 -0.016 0.000 0.928 20 T HN 0.276 nan 8.240 nan 0.000 0.538 21 L N 4.446 125.564 121.223 -0.175 0.000 2.326 21 L HA 0.391 4.731 4.340 -0.000 0.000 0.278 21 L C 0.187 177.211 176.870 0.257 0.000 1.092 21 L CA -0.832 53.990 54.840 -0.031 0.000 0.810 21 L CB 0.544 42.498 42.059 -0.175 0.000 1.153 21 L HN 0.404 nan 8.230 nan 0.000 0.439 22 I N 4.427 125.276 120.570 0.464 0.000 2.321 22 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 22 I C 0.027 176.228 176.117 0.141 0.000 0.998 22 I CA -0.220 61.205 61.300 0.208 0.000 1.227 22 I CB 1.435 39.464 38.000 0.048 0.000 1.368 22 I HN 0.697 nan 8.210 nan 0.000 0.466 23 M N 5.618 125.279 119.600 0.102 0.000 2.205 23 M HA 0.592 5.072 4.480 -0.000 0.000 0.344 23 M C -0.085 176.195 176.300 -0.033 0.000 1.085 23 M CA -0.400 54.918 55.300 0.029 0.000 1.001 23 M CB 1.549 34.157 32.600 0.013 0.000 1.626 23 M HN 0.671 nan 8.290 nan 0.000 0.442 24 G N 5.942 114.697 108.800 -0.075 0.000 2.325 24 G HA2 0.520 4.480 3.960 -0.000 0.000 0.298 24 G HA3 0.520 4.480 3.960 -0.000 0.000 0.298 24 G C -0.564 174.255 174.900 -0.135 0.000 1.134 24 G CA -0.707 44.323 45.100 -0.117 0.000 0.876 24 G HN 0.831 nan 8.290 nan 0.000 0.452 25 I N 2.342 122.817 120.570 -0.158 0.000 2.379 25 I HA 0.097 4.267 4.170 -0.000 0.000 0.290 25 I C 0.089 176.166 176.117 -0.066 0.000 1.063 25 I CA -0.370 60.837 61.300 -0.156 0.000 1.351 25 I CB 1.265 39.050 38.000 -0.358 0.000 1.410 25 I HN 0.228 nan 8.210 nan 0.000 0.505 26 L N 8.703 129.904 121.223 -0.037 0.000 2.281 26 L HA 0.247 4.587 4.340 -0.000 0.000 0.285 26 L C 0.117 177.064 176.870 0.128 0.000 1.074 26 L CA -0.239 54.635 54.840 0.056 0.000 0.817 26 L CB 0.310 42.376 42.059 0.011 0.000 1.168 26 L HN 0.616 nan 8.230 nan 0.000 0.434 27 N N 5.043 123.883 118.700 0.234 0.000 2.420 27 N HA 0.072 4.812 4.740 -0.000 0.000 0.249 27 N C -0.638 174.920 175.510 0.079 0.000 1.033 27 N CA -0.508 52.621 53.050 0.131 0.000 0.944 27 N CB 1.588 40.136 38.487 0.102 0.000 1.113 27 N HN 0.370 nan 8.380 nan 0.000 0.502 28 V N 2.907 122.855 119.914 0.056 0.000 2.389 28 V HA 0.263 4.383 4.120 -0.000 0.000 0.264 28 V C -0.391 175.715 176.094 0.020 0.000 1.049 28 V CA -0.087 62.233 62.300 0.033 0.000 0.932 28 V CB -0.112 31.728 31.823 0.028 0.000 1.011 28 V HN 0.733 nan 8.190 nan 0.000 0.475 29 T N 9.953 124.510 114.554 0.005 0.000 2.910 29 T HA 0.421 4.771 4.350 -0.000 0.000 0.323 29 T C -2.575 172.127 174.700 0.003 0.000 1.091 29 T CA -0.815 61.285 62.100 -0.000 0.000 0.960 29 T CB 0.924 69.781 68.868 -0.017 0.000 1.024 29 T HN 0.660 nan 8.240 nan 0.000 0.509 30 P HA 0.189 nan 4.420 nan 0.000 0.276 30 P C 0.016 177.332 177.300 0.028 0.000 1.235 30 P CA -0.538 62.573 63.100 0.019 0.000 0.772 30 P CB 0.541 32.255 31.700 0.024 0.000 0.871 31 D N 1.454 121.875 120.400 0.035 0.000 2.493 31 D HA -0.029 4.611 4.640 -0.000 0.000 0.240 31 D C 0.817 177.170 176.300 0.087 0.000 1.142 31 D CA 0.711 54.747 54.000 0.061 0.000 0.872 31 D CB 0.721 41.568 40.800 0.078 0.000 1.173 31 D HN 0.312 nan 8.370 nan 0.000 0.467 32 S N 1.915 117.682 115.700 0.112 0.000 2.461 32 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 32 S C 1.260 175.997 174.600 0.229 0.000 1.005 32 S CA 0.178 58.464 58.200 0.142 0.000 0.942 32 S CB 0.083 63.366 63.200 0.138 0.000 0.776 32 S HN 0.455 nan 8.310 nan 0.000 0.514 33 F N 2.174 122.129 119.950 0.010 0.000 2.749 33 F HA 0.311 4.838 4.527 0.000 0.000 0.300 33 F C 1.177 176.984 175.800 0.011 0.000 1.103 33 F CA -0.588 57.418 58.000 0.011 0.000 1.342 33 F CB 0.201 39.209 39.000 0.013 0.000 1.098 33 F HN 0.124 nan 8.300 nan 0.000 0.586 34 S N -1.552 114.219 115.700 0.118 0.000 2.740 34 S HA 0.331 4.801 4.470 -0.000 0.000 0.300 34 S C 0.072 174.689 174.600 0.029 0.000 1.147 34 S CA -0.195 58.031 58.200 0.044 0.000 0.871 34 S CB 1.667 64.903 63.200 0.061 0.000 1.173 34 S HN 0.211 nan 8.310 nan 0.000 0.510 35 D N -0.750 119.658 120.400 0.012 0.000 2.474 35 D HA 0.221 4.861 4.640 -0.000 0.000 0.213 35 D C 1.014 177.320 176.300 0.010 0.000 1.120 35 D CA 0.120 54.125 54.000 0.008 0.000 0.836 35 D CB 0.017 40.815 40.800 -0.003 0.000 1.019 35 D HN 0.590 nan 8.370 nan 0.000 0.507 36 G N 0.571 109.381 108.800 0.015 0.000 3.365 36 G HA2 0.445 4.405 3.960 -0.000 0.000 0.185 36 G HA3 0.445 4.405 3.960 -0.000 0.000 0.185 36 G C 0.343 175.253 174.900 0.017 0.000 1.565 36 G CA -0.055 45.053 45.100 0.014 0.000 0.984 36 G HN 0.208 nan 8.290 nan 0.000 0.604 37 G N 0.611 109.424 108.800 0.022 0.000 4.943 37 G HA2 0.480 4.440 3.960 -0.000 0.000 0.315 37 G HA3 0.480 4.440 3.960 -0.000 0.000 0.315 37 G C 0.225 175.149 174.900 0.039 0.000 1.437 37 G CA 0.552 45.666 45.100 0.022 0.000 1.027 37 G HN 0.781 nan 8.290 nan 0.000 0.567 38 S N -0.255 115.474 115.700 0.049 0.000 2.634 38 S HA 0.241 4.711 4.470 -0.000 0.000 0.261 38 S C 1.176 175.830 174.600 0.090 0.000 1.271 38 S CA -0.566 57.685 58.200 0.085 0.000 0.985 38 S CB 1.023 64.278 63.200 0.092 0.000 0.968 38 S HN 0.364 nan 8.310 nan 0.000 0.568 39 Y N 1.763 122.078 120.300 0.025 0.000 2.128 39 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 39 Y C 2.179 178.090 175.900 0.019 0.000 1.154 39 Y CA 2.237 60.349 58.100 0.020 0.000 1.149 39 Y CB -0.719 37.751 38.460 0.017 0.000 0.976 39 Y HN 0.679 nan 8.280 nan 0.000 0.505 40 N N 0.455 119.110 118.700 -0.074 0.000 2.058 40 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 40 N C 1.603 177.012 175.510 -0.168 0.000 1.037 40 N CA 2.004 54.965 53.050 -0.147 0.000 0.848 40 N CB -0.422 38.057 38.487 -0.013 0.000 1.021 40 N HN 0.611 nan 8.380 nan 0.000 0.422 41 E N 0.848 120.994 120.200 -0.090 0.000 2.051 41 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 41 E C 2.123 178.663 176.600 -0.101 0.000 0.991 41 E CA 0.996 57.355 56.400 -0.068 0.000 0.799 41 E CB -0.188 29.497 29.700 -0.025 0.000 0.748 41 E HN 0.085 nan 8.360 nan 0.000 0.449 42 V N 1.606 121.441 119.914 -0.132 0.000 2.488 42 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 42 V C 2.057 178.047 176.094 -0.174 0.000 1.046 42 V CA 1.952 64.184 62.300 -0.114 0.000 1.053 42 V CB -0.465 31.318 31.823 -0.067 0.000 0.679 42 V HN 0.267 nan 8.190 nan 0.000 0.458 43 D N 0.687 120.867 120.400 -0.367 0.000 2.123 43 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 43 D C 2.128 178.305 176.300 -0.205 0.000 0.976 43 D CA 1.451 55.209 54.000 -0.402 0.000 0.831 43 D CB -0.117 40.093 40.800 -0.983 0.000 0.974 43 D HN 0.307 nan 8.370 nan 0.000 0.469 44 A N 0.885 123.594 122.820 -0.185 0.000 1.865 44 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 44 A C 2.475 180.044 177.584 -0.026 0.000 1.191 44 A CA 2.647 54.631 52.037 -0.088 0.000 0.623 44 A CB -1.427 17.523 19.000 -0.083 0.000 0.826 44 A HN 0.372 nan 8.150 nan 0.000 0.444 45 A N -0.644 122.160 122.820 -0.027 0.000 1.884 45 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 45 A C 2.275 179.878 177.584 0.033 0.000 1.197 45 A CA 2.233 54.284 52.037 0.025 0.000 0.637 45 A CB -1.259 17.741 19.000 0.001 0.000 0.827 45 A HN 0.515 nan 8.150 nan 0.000 0.450 46 V N 0.100 120.010 119.914 -0.007 0.000 2.287 46 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 46 V C 2.685 178.789 176.094 0.015 0.000 1.053 46 V CA 2.371 64.670 62.300 -0.001 0.000 1.027 46 V CB -0.865 30.953 31.823 -0.009 0.000 0.646 46 V HN 0.535 nan 8.190 nan 0.000 0.447 47 R N -0.883 119.627 120.500 0.017 0.000 2.094 47 R HA -0.238 4.102 4.340 -0.000 0.000 0.239 47 R C 2.347 178.700 176.300 0.088 0.000 1.137 47 R CA 2.178 58.301 56.100 0.038 0.000 0.943 47 R CB -0.766 29.547 30.300 0.021 0.000 0.850 47 R HN 0.685 nan 8.270 nan 0.000 0.433 48 H N -0.057 118.998 119.070 -0.024 0.000 2.387 48 H HA -0.062 4.494 4.556 0.000 0.000 0.299 48 H C 1.956 177.272 175.328 -0.020 0.000 1.090 48 H CA 1.074 57.111 56.048 -0.018 0.000 1.332 48 H CB 0.174 29.927 29.762 -0.016 0.000 1.386 48 H HN 0.300 nan 8.280 nan 0.000 0.516 49 A N 1.029 123.822 122.820 -0.045 0.000 1.933 49 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 49 A C 2.319 179.849 177.584 -0.090 0.000 1.175 49 A CA 1.526 53.489 52.037 -0.124 0.000 0.628 49 A CB -0.310 18.651 19.000 -0.064 0.000 0.814 49 A HN 0.374 nan 8.150 nan 0.000 0.444 50 K N -0.696 119.683 120.400 -0.034 0.000 2.097 50 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 50 K C 2.117 178.701 176.600 -0.027 0.000 1.050 50 K CA 1.335 57.607 56.287 -0.024 0.000 0.938 50 K CB -0.063 32.437 32.500 0.000 0.000 0.718 50 K HN 0.702 nan 8.250 nan 0.000 0.442 51 E N 0.632 120.828 120.200 -0.008 0.000 2.072 51 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 51 E C 1.913 178.491 176.600 -0.037 0.000 0.985 51 E CA 0.990 57.394 56.400 0.007 0.000 0.801 51 E CB 0.100 29.845 29.700 0.075 0.000 0.750 51 E HN 0.240 nan 8.360 nan 0.000 0.452 52 M N 0.318 119.858 119.600 -0.099 0.000 2.254 52 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 52 M C 2.558 178.783 176.300 -0.127 0.000 1.066 52 M CA 0.919 56.137 55.300 -0.137 0.000 1.123 52 M CB -0.216 32.234 32.600 -0.250 0.000 1.388 52 M HN 0.062 nan 8.290 nan 0.000 0.425 53 R N 1.121 121.552 120.500 -0.115 0.000 2.073 53 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 53 R C 0.927 177.174 176.300 -0.087 0.000 1.134 53 R CA 1.841 57.876 56.100 -0.108 0.000 0.952 53 R CB -0.557 29.691 30.300 -0.087 0.000 0.850 53 R HN 0.312 nan 8.270 nan 0.000 0.433 54 D N 0.730 121.094 120.400 -0.060 0.000 2.350 54 D HA -0.094 4.546 4.640 -0.000 0.000 0.216 54 D C 0.882 177.154 176.300 -0.048 0.000 0.968 54 D CA 0.843 54.817 54.000 -0.043 0.000 0.894 54 D CB 0.036 40.822 40.800 -0.023 0.000 0.909 54 D HN 0.518 nan 8.370 nan 0.000 0.520 55 E N -0.827 119.335 120.200 -0.063 0.000 2.481 55 E HA 0.277 4.627 4.350 -0.000 0.000 0.198 55 E C 0.982 177.532 176.600 -0.082 0.000 1.027 55 E CA 0.111 56.478 56.400 -0.055 0.000 0.900 55 E CB 0.910 30.586 29.700 -0.040 0.000 0.993 55 E HN 0.227 nan 8.360 nan 0.000 0.482 56 G N 1.110 109.831 108.800 -0.131 0.000 2.183 56 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.168 56 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.168 56 G C 0.243 174.896 174.900 -0.411 0.000 1.008 56 G CA -0.216 44.758 45.100 -0.211 0.000 0.677 56 G HN 0.353 nan 8.290 nan 0.000 0.498 57 A N -0.305 122.325 122.820 -0.318 0.000 2.388 57 A HA 0.702 5.022 4.320 -0.000 0.000 0.257 57 A C 0.672 178.000 177.584 -0.427 0.000 1.095 57 A CA 0.712 52.544 52.037 -0.341 0.000 0.791 57 A CB 0.278 19.160 19.000 -0.196 0.000 1.029 57 A HN 0.563 nan 8.150 nan 0.000 0.489 58 H N 0.604 119.641 119.070 -0.056 0.000 2.654 58 H HA 0.427 4.983 4.556 0.000 0.000 0.264 58 H C -0.509 174.758 175.328 -0.102 0.000 0.954 58 H CA 0.389 56.393 56.048 -0.073 0.000 1.199 58 H CB 0.403 30.145 29.762 -0.033 0.000 1.446 58 H HN 0.509 nan 8.280 nan 0.000 0.516 59 I N 1.318 121.887 120.570 -0.001 0.000 2.692 59 I HA 0.177 4.347 4.170 -0.000 0.000 0.293 59 I C -1.263 174.813 176.117 -0.067 0.000 1.200 59 I CA -0.899 60.377 61.300 -0.040 0.000 1.036 59 I CB 3.100 41.103 38.000 0.005 0.000 1.258 59 I HN -0.059 nan 8.210 nan 0.000 0.421 60 I N 3.592 124.115 120.570 -0.077 0.000 2.304 60 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 60 I C -0.267 175.818 176.117 -0.053 0.000 1.018 60 I CA -0.174 61.078 61.300 -0.080 0.000 1.260 60 I CB 0.880 38.832 38.000 -0.080 0.000 1.390 60 I HN 0.564 nan 8.210 nan 0.000 0.475 61 D N 7.540 127.904 120.400 -0.062 0.000 2.280 61 D HA 0.481 5.121 4.640 -0.000 0.000 0.243 61 D C -0.610 175.669 176.300 -0.035 0.000 1.129 61 D CA -0.136 53.835 54.000 -0.049 0.000 0.848 61 D CB 0.845 41.609 40.800 -0.060 0.000 1.107 61 D HN 0.337 nan 8.370 nan 0.000 0.471 62 I N 3.601 124.157 120.570 -0.022 0.000 2.439 62 I HA 0.477 4.646 4.170 -0.000 0.000 0.283 62 I C 0.267 176.380 176.117 -0.007 0.000 1.023 62 I CA -0.873 60.421 61.300 -0.010 0.000 1.100 62 I CB 2.024 40.018 38.000 -0.011 0.000 1.238 62 I HN 0.425 nan 8.210 nan 0.000 0.445 63 G N 2.855 111.659 108.800 0.006 0.000 2.590 63 G HA2 0.507 4.467 3.960 -0.000 0.000 0.310 63 G HA3 0.507 4.467 3.960 -0.000 0.000 0.310 63 G C 0.465 175.375 174.900 0.016 0.000 1.347 63 G CA -0.436 44.670 45.100 0.010 0.000 0.963 63 G HN 0.730 nan 8.290 nan 0.000 0.494 64 G N -0.437 108.365 108.800 0.003 0.000 2.595 64 G HA2 0.358 4.318 3.960 -0.000 0.000 0.213 64 G HA3 0.358 4.318 3.960 -0.000 0.000 0.213 64 G C 1.014 175.923 174.900 0.015 0.000 1.141 64 G CA 1.741 46.844 45.100 0.004 0.000 0.806 64 G HN 0.830 nan 8.290 nan 0.000 0.530 65 E N 0.453 120.665 120.200 0.021 0.000 2.192 65 E HA 0.576 4.926 4.350 -0.000 0.000 0.196 65 E C 1.729 178.380 176.600 0.085 0.000 0.922 65 E CA 0.878 57.304 56.400 0.042 0.000 0.924 65 E CB -1.076 28.639 29.700 0.024 0.000 0.911 65 E HN 0.690 nan 8.360 nan 0.000 0.478 66 S N -0.566 115.209 115.700 0.124 0.000 2.586 66 S HA 0.494 4.964 4.470 -0.000 0.000 0.256 66 S C 0.973 175.650 174.600 0.129 0.000 1.392 66 S CA 1.840 60.139 58.200 0.166 0.000 0.983 66 S CB -0.531 62.797 63.200 0.213 0.000 0.897 66 S HN 1.831 nan 8.310 nan 0.000 0.566 75 S N -0.617 115.084 115.700 0.003 0.000 2.795 75 S HA 0.832 5.302 4.470 -0.000 0.000 0.308 75 S C 0.687 175.274 174.600 -0.022 0.000 1.098 75 S CA 0.437 58.634 58.200 -0.005 0.000 0.934 75 S CB 1.429 64.626 63.200 -0.005 0.000 1.300 75 S HN 1.887 nan 8.310 nan 0.000 0.566 76 V N 0.815 120.714 119.914 -0.025 0.000 2.627 76 V HA 0.167 4.287 4.120 -0.000 0.000 0.239 76 V C 2.646 178.719 176.094 -0.035 0.000 1.077 76 V CA 0.790 63.066 62.300 -0.039 0.000 1.103 76 V CB -1.130 30.673 31.823 -0.034 0.000 0.802 76 V HN 0.756 nan 8.190 nan 0.000 0.482 77 E N 0.932 121.118 120.200 -0.024 0.000 2.070 77 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 77 E C 2.239 178.828 176.600 -0.019 0.000 1.004 77 E CA 1.562 57.950 56.400 -0.020 0.000 0.805 77 E CB -0.225 29.466 29.700 -0.015 0.000 0.744 77 E HN 0.628 nan 8.360 nan 0.000 0.451 78 E N 0.280 120.470 120.200 -0.017 0.000 2.106 78 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 78 E C 2.076 178.666 176.600 -0.018 0.000 0.984 78 E CA 0.501 56.893 56.400 -0.013 0.000 0.806 78 E CB -0.071 29.624 29.700 -0.007 0.000 0.750 78 E HN 0.393 nan 8.360 nan 0.000 0.458 79 E N 0.611 120.794 120.200 -0.028 0.000 2.085 79 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 79 E C 2.190 178.769 176.600 -0.035 0.000 0.994 79 E CA 0.838 57.216 56.400 -0.038 0.000 0.801 79 E CB -0.050 29.611 29.700 -0.066 0.000 0.743 79 E HN 0.251 nan 8.360 nan 0.000 0.453 80 I N 0.971 121.521 120.570 -0.034 0.000 2.133 80 I HA -0.279 3.891 4.170 -0.000 0.000 0.238 80 I C 2.317 178.421 176.117 -0.022 0.000 1.074 80 I CA 1.118 62.400 61.300 -0.031 0.000 1.342 80 I CB -0.228 37.755 38.000 -0.030 0.000 1.053 80 I HN -0.014 nan 8.210 nan 0.000 0.404 81 K N 0.196 120.586 120.400 -0.017 0.000 2.228 81 K HA -0.249 4.071 4.320 -0.000 0.000 0.205 81 K C 2.219 178.815 176.600 -0.007 0.000 1.045 81 K CA 1.380 57.661 56.287 -0.010 0.000 0.931 81 K CB -0.230 32.266 32.500 -0.007 0.000 0.727 81 K HN 0.311 nan 8.250 nan 0.000 0.458 82 R N 0.130 120.625 120.500 -0.009 0.000 2.206 82 R HA 0.053 4.393 4.340 -0.000 0.000 0.198 82 R C 2.032 178.327 176.300 -0.009 0.000 0.986 82 R CA 0.207 56.304 56.100 -0.005 0.000 1.029 82 R CB 0.421 30.720 30.300 -0.001 0.000 0.966 82 R HN -0.033 nan 8.270 nan 0.000 0.487 83 V N 0.070 119.974 119.914 -0.016 0.000 2.599 83 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 83 V C 2.105 178.185 176.094 -0.023 0.000 1.046 83 V CA 0.938 63.226 62.300 -0.020 0.000 1.065 83 V CB 0.516 32.322 31.823 -0.029 0.000 0.703 83 V HN 0.072 nan 8.190 nan 0.000 0.464 84 V N 0.883 120.782 119.914 -0.025 0.000 2.255 84 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 84 V C 0.012 176.094 176.094 -0.019 0.000 1.051 84 V CA 2.682 64.965 62.300 -0.027 0.000 1.018 84 V CB -1.633 30.174 31.823 -0.027 0.000 0.641 84 V HN 0.510 nan 8.190 nan 0.000 0.445 85 P HA -0.156 nan 4.420 nan 0.000 0.218 85 P C 1.877 179.174 177.300 -0.005 0.000 1.148 85 P CA 1.632 64.730 63.100 -0.003 0.000 0.822 85 P CB -0.113 31.590 31.700 0.004 0.000 0.784 86 M N -1.774 117.821 119.600 -0.009 0.000 2.132 86 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 86 M C 2.090 178.385 176.300 -0.008 0.000 1.065 86 M CA 1.713 57.008 55.300 -0.008 0.000 1.122 86 M CB -0.919 31.677 32.600 -0.008 0.000 1.365 86 M HN -0.105 nan 8.290 nan 0.000 0.411 87 I N 0.445 121.006 120.570 -0.015 0.000 2.208 87 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 87 I C 2.566 178.677 176.117 -0.011 0.000 1.097 87 I CA 1.533 62.822 61.300 -0.018 0.000 1.363 87 I CB -0.454 37.523 38.000 -0.039 0.000 1.051 87 I HN 0.365 nan 8.210 nan 0.000 0.413 88 Q N 0.428 120.221 119.800 -0.012 0.000 2.030 88 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 88 Q C 2.484 178.490 176.000 0.011 0.000 0.986 88 Q CA 2.039 57.840 55.803 -0.004 0.000 0.843 88 Q CB -0.392 28.344 28.738 -0.003 0.000 0.904 88 Q HN 0.624 nan 8.270 nan 0.000 0.420 89 A N 0.088 122.915 122.820 0.012 0.000 1.898 89 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 89 A C 2.309 179.907 177.584 0.022 0.000 1.181 89 A CA 1.257 53.305 52.037 0.019 0.000 0.620 89 A CB -0.519 18.489 19.000 0.013 0.000 0.819 89 A HN 0.212 nan 8.150 nan 0.000 0.442 90 V N -0.904 119.020 119.914 0.017 0.000 2.379 90 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 90 V C 2.683 178.801 176.094 0.041 0.000 1.044 90 V CA 1.940 64.251 62.300 0.019 0.000 1.036 90 V CB -0.803 31.025 31.823 0.007 0.000 0.664 90 V HN 0.567 nan 8.190 nan 0.000 0.453 91 S N -0.505 115.228 115.700 0.055 0.000 2.393 91 S HA -0.362 4.108 4.470 -0.000 0.000 0.235 91 S C 2.163 176.819 174.600 0.093 0.000 1.061 91 S CA 2.388 60.645 58.200 0.094 0.000 1.129 91 S CB -0.339 62.895 63.200 0.057 0.000 1.011 91 S HN 0.527 nan 8.310 nan 0.000 0.436 92 K N 0.226 120.661 120.400 0.059 0.000 2.155 92 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 92 K C 1.688 178.320 176.600 0.055 0.000 1.052 92 K CA 1.255 57.575 56.287 0.054 0.000 0.948 92 K CB -0.039 32.485 32.500 0.039 0.000 0.728 92 K HN 0.441 nan 8.250 nan 0.000 0.448 93 E N -0.331 119.897 120.200 0.047 0.000 2.431 93 E HA 0.052 4.402 4.350 -0.000 0.000 0.200 93 E C -0.527 176.094 176.600 0.035 0.000 0.995 93 E CA -0.055 56.368 56.400 0.039 0.000 0.915 93 E CB 1.184 30.904 29.700 0.033 0.000 0.930 93 E HN -0.079 nan 8.360 nan 0.000 0.496 94 V N 2.262 122.198 119.914 0.036 0.000 2.407 94 V HA 0.167 4.287 4.120 -0.000 0.000 0.291 94 V C -0.041 176.074 176.094 0.035 0.000 1.018 94 V CA -0.796 61.514 62.300 0.017 0.000 0.842 94 V CB 1.665 33.479 31.823 -0.016 0.000 0.996 94 V HN 0.006 nan 8.190 nan 0.000 0.426 95 K N 5.866 126.290 120.400 0.040 0.000 2.449 95 K HA 0.442 4.762 4.320 -0.000 0.000 0.237 95 K C -0.944 175.549 176.600 -0.178 0.000 1.265 95 K CA 0.158 56.504 56.287 0.098 0.000 1.193 95 K CB -0.139 32.447 32.500 0.144 0.000 1.515 95 K HN 0.490 nan 8.250 nan 0.000 0.259 96 L N 1.835 122.802 121.223 -0.427 0.000 2.506 96 L HA 0.371 4.711 4.340 -0.000 0.000 0.257 96 L C -2.413 173.939 176.870 -0.862 0.000 0.964 96 L CA -2.282 52.074 54.840 -0.808 0.000 0.836 96 L CB 2.858 44.708 42.059 -0.349 0.000 1.384 96 L HN 0.199 nan 8.230 nan 0.000 0.410 97 P HA 0.149 nan 4.420 nan 0.000 0.266 97 P C -0.996 176.264 177.300 -0.066 0.000 1.195 97 P CA 0.227 63.026 63.100 -0.501 0.000 0.768 97 P CB 0.917 32.415 31.700 -0.337 0.000 0.838 98 I N 1.768 122.525 120.570 0.312 0.000 2.404 98 I HA 0.206 4.376 4.170 -0.000 0.000 0.293 98 I C 0.941 177.135 176.117 0.128 0.000 0.992 98 I CA -0.475 60.924 61.300 0.166 0.000 1.149 98 I CB 1.796 39.885 38.000 0.147 0.000 1.315 98 I HN 0.361 nan 8.210 nan 0.000 0.446 99 S N 6.345 122.064 115.700 0.033 0.000 2.651 99 S HA 0.764 5.234 4.470 -0.000 0.000 0.291 99 S C -0.703 173.889 174.600 -0.013 0.000 1.141 99 S CA -0.672 57.530 58.200 0.004 0.000 1.027 99 S CB 2.137 65.314 63.200 -0.038 0.000 1.043 99 S HN 0.485 nan 8.310 nan 0.000 0.530 100 I N 0.972 121.528 120.570 -0.023 0.000 2.509 100 I HA 0.564 4.734 4.170 -0.000 0.000 0.293 100 I C -1.437 174.663 176.117 -0.028 0.000 1.020 100 I CA -0.568 60.715 61.300 -0.029 0.000 1.088 100 I CB 2.029 40.005 38.000 -0.039 0.000 1.267 100 I HN 0.780 nan 8.210 nan 0.000 0.430 101 D N 5.690 126.076 120.400 -0.023 0.000 2.485 101 D HA 0.375 5.015 4.640 -0.000 0.000 0.256 101 D C -1.074 175.224 176.300 -0.004 0.000 1.141 101 D CA 0.188 54.181 54.000 -0.012 0.000 0.942 101 D CB 0.421 41.221 40.800 -0.001 0.000 1.003 101 D HN 0.664 nan 8.370 nan 0.000 0.507 102 T N 1.590 116.140 114.554 -0.006 0.000 2.853 102 T HA 0.311 4.661 4.350 -0.000 0.000 0.311 102 T C -0.428 174.291 174.700 0.032 0.000 1.307 102 T CA -0.581 61.490 62.100 -0.049 0.000 1.019 102 T CB 0.681 69.483 68.868 -0.111 0.000 1.264 102 T HN 0.205 nan 8.240 nan 0.000 0.497 103 Y N 0.534 120.871 120.300 0.061 0.000 2.612 103 Y HA 0.617 5.167 4.550 -0.000 0.000 0.250 103 Y C 0.224 176.150 175.900 0.043 0.000 1.175 103 Y CA -0.832 57.319 58.100 0.085 0.000 1.205 103 Y CB 0.009 38.600 38.460 0.218 0.000 1.201 103 Y HN 0.185 nan 8.280 nan 0.000 0.532 104 K N 0.978 121.280 120.400 -0.163 0.000 2.235 104 K HA 0.638 4.958 4.320 -0.000 0.000 0.266 104 K C 0.644 177.212 176.600 -0.053 0.000 0.980 104 K CA -0.038 56.173 56.287 -0.127 0.000 0.849 104 K CB 1.891 34.242 32.500 -0.248 0.000 1.098 104 K HN 0.238 nan 8.250 nan 0.000 0.445 105 A N 2.512 125.321 122.820 -0.017 0.000 1.902 105 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 105 A C 2.008 179.589 177.584 -0.006 0.000 1.181 105 A CA 1.619 53.654 52.037 -0.003 0.000 0.623 105 A CB -0.280 18.718 19.000 -0.003 0.000 0.818 105 A HN 0.803 nan 8.150 nan 0.000 0.443 106 E N 0.039 120.227 120.200 -0.020 0.000 2.077 106 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 106 E C 1.924 178.509 176.600 -0.025 0.000 0.989 106 E CA 1.535 57.925 56.400 -0.016 0.000 0.800 106 E CB -0.507 29.178 29.700 -0.024 0.000 0.746 106 E HN 0.261 nan 8.360 nan 0.000 0.452 107 V N 0.874 120.759 119.914 -0.049 0.000 2.261 107 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 107 V C 2.398 178.460 176.094 -0.053 0.000 1.047 107 V CA 1.888 64.150 62.300 -0.063 0.000 1.015 107 V CB -1.180 30.583 31.823 -0.100 0.000 0.642 107 V HN 0.432 nan 8.190 nan 0.000 0.446 108 A N 0.221 123.015 122.820 -0.044 0.000 1.881 108 A HA -0.389 3.931 4.320 -0.000 0.000 0.219 108 A C 2.323 179.884 177.584 -0.039 0.000 1.215 108 A CA 2.865 54.883 52.037 -0.031 0.000 0.648 108 A CB -0.763 18.236 19.000 -0.001 0.000 0.832 108 A HN 0.577 nan 8.150 nan 0.000 0.455 109 K N -1.028 119.374 120.400 0.004 0.000 2.015 109 K HA -0.278 4.042 4.320 -0.000 0.000 0.216 109 K C 2.271 178.822 176.600 -0.081 0.000 1.052 109 K CA 2.034 58.339 56.287 0.031 0.000 0.937 109 K CB -0.307 32.256 32.500 0.105 0.000 0.719 109 K HN 0.592 nan 8.250 nan 0.000 0.446 110 Q N -0.477 119.292 119.800 -0.051 0.000 2.167 110 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 110 Q C 2.057 177.998 176.000 -0.100 0.000 0.970 110 Q CA 1.245 57.010 55.803 -0.064 0.000 0.855 110 Q CB -0.022 28.692 28.738 -0.039 0.000 0.911 110 Q HN 0.505 nan 8.270 nan 0.000 0.438 111 A N 0.631 123.389 122.820 -0.103 0.000 1.873 111 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 111 A C 1.960 179.446 177.584 -0.163 0.000 1.186 111 A CA 1.168 53.139 52.037 -0.109 0.000 0.616 111 A CB -0.494 18.455 19.000 -0.086 0.000 0.823 111 A HN 0.268 nan 8.150 nan 0.000 0.442 112 I N -0.046 120.387 120.570 -0.229 0.000 2.226 112 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 112 I C 2.283 178.181 176.117 -0.364 0.000 1.100 112 I CA 1.596 62.691 61.300 -0.343 0.000 1.374 112 I CB -0.434 37.234 38.000 -0.553 0.000 1.057 112 I HN 0.365 nan 8.210 nan 0.000 0.413 113 E N 0.371 120.362 120.200 -0.347 0.000 2.265 113 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 113 E C 1.909 178.418 176.600 -0.151 0.000 0.996 113 E CA 0.878 57.135 56.400 -0.238 0.000 0.832 113 E CB -0.127 29.486 29.700 -0.145 0.000 0.756 113 E HN 0.526 nan 8.360 nan 0.000 0.491 114 A N -0.324 122.408 122.820 -0.146 0.000 2.302 114 A HA 0.326 4.646 4.320 -0.000 0.000 0.219 114 A C 1.510 179.025 177.584 -0.116 0.000 1.243 114 A CA 0.730 52.706 52.037 -0.102 0.000 0.856 114 A CB -0.103 18.849 19.000 -0.080 0.000 0.893 114 A HN 0.323 nan 8.150 nan 0.000 0.491 115 G N -1.853 106.837 108.800 -0.184 0.000 2.238 115 G HA2 0.107 4.067 3.960 -0.000 0.000 0.217 115 G HA3 0.107 4.067 3.960 -0.000 0.000 0.217 115 G C 0.549 175.212 174.900 -0.395 0.000 0.996 115 G CA 0.022 44.983 45.100 -0.231 0.000 0.632 115 G HN 1.567 nan 8.290 nan 0.000 0.503 116 A N -0.193 122.458 122.820 -0.283 0.000 2.445 116 A HA 0.620 4.940 4.320 -0.000 0.000 0.242 116 A C 0.750 178.139 177.584 -0.325 0.000 1.075 116 A CA 1.300 53.198 52.037 -0.232 0.000 0.777 116 A CB 0.143 19.072 19.000 -0.118 0.000 1.013 116 A HN 0.648 nan 8.150 nan 0.000 0.493 117 H N 0.755 119.828 119.070 0.004 0.000 2.855 117 H HA 0.404 4.960 4.556 -0.000 0.000 0.259 117 H C -0.267 175.070 175.328 0.015 0.000 0.972 117 H CA 0.243 56.307 56.048 0.026 0.000 1.213 117 H CB 0.353 30.166 29.762 0.086 0.000 1.451 117 H HN 0.506 nan 8.280 nan 0.000 0.484 118 I N 1.040 121.676 120.570 0.110 0.000 2.608 118 I HA 0.285 4.455 4.170 -0.000 0.000 0.295 118 I C -0.805 175.313 176.117 0.002 0.000 1.049 118 I CA -0.841 60.484 61.300 0.042 0.000 1.063 118 I CB 2.948 40.951 38.000 0.005 0.000 1.248 118 I HN -0.047 nan 8.210 nan 0.000 0.424 119 I N 4.167 124.732 120.570 -0.008 0.000 2.437 119 I HA 0.266 4.436 4.170 -0.000 0.000 0.298 119 I C -0.269 175.822 176.117 -0.043 0.000 0.984 119 I CA -0.358 60.931 61.300 -0.018 0.000 1.214 119 I CB 1.397 39.396 38.000 -0.001 0.000 1.365 119 I HN 0.481 nan 8.210 nan 0.000 0.469 120 N N 4.250 122.925 118.700 -0.042 0.000 2.696 120 N HA 0.169 4.909 4.740 -0.000 0.000 0.246 120 N C -1.434 174.054 175.510 -0.037 0.000 1.057 120 N CA -0.437 52.577 53.050 -0.060 0.000 0.867 120 N CB 0.541 38.987 38.487 -0.069 0.000 1.141 120 N HN 0.384 nan 8.380 nan 0.000 0.517 121 D N 3.084 123.461 120.400 -0.039 0.000 2.427 121 D HA 0.134 4.774 4.640 -0.000 0.000 0.226 121 D C 1.527 177.789 176.300 -0.064 0.000 1.076 121 D CA -0.605 53.403 54.000 0.014 0.000 0.849 121 D CB 0.664 41.496 40.800 0.052 0.000 1.052 121 D HN 0.608 nan 8.370 nan 0.000 0.515 122 I N -0.083 120.420 120.570 -0.112 0.000 3.176 122 I HA 0.122 4.292 4.170 -0.000 0.000 0.275 122 I C 0.576 176.314 176.117 -0.631 0.000 1.298 122 I CA 0.251 61.283 61.300 -0.445 0.000 1.445 122 I CB -0.106 37.550 38.000 -0.574 0.000 1.075 122 I HN 0.239 nan 8.210 nan 0.000 0.482 123 W N 1.842 123.033 121.300 -0.183 0.000 3.127 123 W HA 0.457 5.117 4.660 -0.000 0.000 0.344 123 W C 1.622 178.052 176.519 -0.148 0.000 1.151 123 W CA 0.224 57.448 57.345 -0.202 0.000 1.765 123 W CB 0.637 29.953 29.460 -0.240 0.000 1.085 123 W HN 0.264 nan 8.180 nan 0.000 0.596 124 G N 1.537 110.355 108.800 0.030 0.000 2.356 124 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.296 124 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.296 124 G C 0.984 175.897 174.900 0.022 0.000 1.022 124 G CA 0.370 45.465 45.100 -0.009 0.000 0.961 124 G HN 1.171 nan 8.290 nan 0.000 0.510 125 A N -2.140 120.714 122.820 0.056 0.000 3.396 125 A HA -0.270 4.050 4.320 -0.000 0.000 0.267 125 A C 1.892 179.492 177.584 0.026 0.000 1.139 125 A CA 2.497 54.553 52.037 0.032 0.000 1.115 125 A CB -1.716 17.277 19.000 -0.011 0.000 1.133 125 A HN 0.958 nan 8.150 nan 0.000 0.920 126 K N -0.467 119.966 120.400 0.055 0.000 2.098 126 K HA 0.287 4.607 4.320 -0.000 0.000 0.203 126 K C 2.430 178.992 176.600 -0.064 0.000 1.051 126 K CA 1.002 57.296 56.287 0.012 0.000 0.957 126 K CB -0.321 32.213 32.500 0.057 0.000 0.738 126 K HN 0.883 nan 8.250 nan 0.000 0.447 127 A N 2.283 125.068 122.820 -0.059 0.000 1.883 127 A HA -0.238 4.082 4.320 -0.000 0.000 0.222 127 A C 0.611 178.151 177.584 -0.073 0.000 1.339 127 A CA 1.796 53.732 52.037 -0.167 0.000 0.692 127 A CB -0.307 18.745 19.000 0.087 0.000 0.845 127 A HN 0.404 nan 8.150 nan 0.000 0.467 128 E N -1.872 118.338 120.200 0.017 0.000 2.649 128 E HA 0.241 4.591 4.350 -0.000 0.000 0.310 128 E C -2.457 174.149 176.600 0.010 0.000 1.036 128 E CA -1.612 54.795 56.400 0.013 0.000 0.772 128 E CB 1.718 31.444 29.700 0.044 0.000 1.513 128 E HN 0.184 nan 8.360 nan 0.000 0.384 129 P HA -0.193 nan 4.420 nan 0.000 0.218 129 P C 0.969 178.260 177.300 -0.015 0.000 1.148 129 P CA 1.099 64.190 63.100 -0.015 0.000 0.822 129 P CB 0.258 31.942 31.700 -0.027 0.000 0.784 130 K N -0.622 119.767 120.400 -0.018 0.000 2.228 130 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 130 K C 1.982 178.575 176.600 -0.012 0.000 1.045 130 K CA 0.965 57.238 56.287 -0.024 0.000 0.931 130 K CB -0.753 31.730 32.500 -0.028 0.000 0.727 130 K HN 0.174 nan 8.250 nan 0.000 0.458 131 I N 1.183 121.756 120.570 0.006 0.000 2.248 131 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 131 I C 2.224 178.353 176.117 0.020 0.000 1.107 131 I CA 1.470 62.783 61.300 0.021 0.000 1.373 131 I CB -0.645 37.378 38.000 0.039 0.000 1.055 131 I HN 0.158 nan 8.210 nan 0.000 0.418 132 A N -0.083 122.740 122.820 0.005 0.000 1.930 132 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 132 A C 2.139 179.725 177.584 0.002 0.000 1.175 132 A CA 1.340 53.377 52.037 0.000 0.000 0.627 132 A CB -0.510 18.480 19.000 -0.017 0.000 0.815 132 A HN 0.487 nan 8.150 nan 0.000 0.443 133 E N -0.289 119.902 120.200 -0.015 0.000 2.058 133 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 133 E C 2.006 178.596 176.600 -0.016 0.000 0.997 133 E CA 1.498 57.878 56.400 -0.033 0.000 0.801 133 E CB -0.318 29.336 29.700 -0.076 0.000 0.746 133 E HN 0.381 nan 8.360 nan 0.000 0.450 134 V N 1.454 121.372 119.914 0.007 0.000 2.231 134 V HA -0.365 3.755 4.120 -0.000 0.000 0.248 134 V C 2.379 178.572 176.094 0.166 0.000 1.054 134 V CA 2.025 64.385 62.300 0.101 0.000 1.015 134 V CB -1.031 30.877 31.823 0.141 0.000 0.638 134 V HN 0.399 nan 8.190 nan 0.000 0.444 135 A N -0.113 122.776 122.820 0.114 0.000 1.940 135 A HA -0.300 4.020 4.320 -0.000 0.000 0.221 135 A C 2.373 180.021 177.584 0.106 0.000 1.190 135 A CA 3.055 55.157 52.037 0.108 0.000 0.647 135 A CB -0.921 18.110 19.000 0.052 0.000 0.821 135 A HN 0.684 nan 8.150 nan 0.000 0.457 136 A N -1.906 120.958 122.820 0.072 0.000 1.840 136 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 136 A C 1.904 179.518 177.584 0.051 0.000 1.198 136 A CA 1.808 53.876 52.037 0.053 0.000 0.608 136 A CB -1.053 17.966 19.000 0.033 0.000 0.839 136 A HN 0.634 nan 8.150 nan 0.000 0.443 137 H N -1.351 117.651 119.070 -0.114 0.000 2.346 137 H HA -0.274 4.282 4.556 -0.000 0.000 0.285 137 H C 1.408 176.513 175.328 -0.372 0.000 1.123 137 H CA 2.858 58.743 56.048 -0.272 0.000 1.182 137 H CB -0.368 29.162 29.762 -0.387 0.000 1.351 137 H HN 0.640 nan 8.280 nan 0.000 0.475 138 Y N -1.374 118.964 120.300 0.065 0.000 2.462 138 Y HA 0.128 4.678 4.550 0.000 0.000 0.261 138 Y C 0.963 176.868 175.900 0.007 0.000 1.146 138 Y CA 0.596 58.698 58.100 0.003 0.000 1.283 138 Y CB 0.415 38.884 38.460 0.014 0.000 1.090 138 Y HN 0.216 nan 8.280 nan 0.000 0.526 139 D N -0.190 120.286 120.400 0.126 0.000 2.947 139 D HA -0.146 4.494 4.640 -0.000 0.000 0.224 139 D C -0.620 175.741 176.300 0.103 0.000 1.132 139 D CA 0.673 54.724 54.000 0.085 0.000 0.801 139 D CB -1.105 39.729 40.800 0.056 0.000 1.097 139 D HN 0.118 nan 8.370 nan 0.000 0.431 140 V N -3.386 116.602 119.914 0.125 0.000 2.743 140 V HA 0.843 4.963 4.120 -0.000 0.000 0.301 140 V C -2.123 174.016 176.094 0.076 0.000 1.057 140 V CA -1.682 60.681 62.300 0.106 0.000 1.006 140 V CB 1.344 33.229 31.823 0.103 0.000 1.024 140 V HN -0.059 nan 8.190 nan 0.000 0.473 141 P HA 0.426 nan 4.420 nan 0.000 0.271 141 P C -0.617 176.688 177.300 0.008 0.000 1.216 141 P CA 0.048 63.173 63.100 0.041 0.000 0.776 141 P CB 0.658 32.382 31.700 0.041 0.000 0.881 142 I N 2.920 123.481 120.570 -0.015 0.000 2.466 142 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 142 I C -0.914 175.158 176.117 -0.076 0.000 1.026 142 I CA -1.281 59.998 61.300 -0.037 0.000 1.078 142 I CB 1.064 39.051 38.000 -0.021 0.000 1.249 142 I HN 0.153 nan 8.210 nan 0.000 0.429 143 I N 8.081 128.593 120.570 -0.096 0.000 2.312 143 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 143 I C -0.574 175.479 176.117 -0.106 0.000 1.031 143 I CA -0.332 60.892 61.300 -0.128 0.000 1.293 143 I CB 0.929 38.830 38.000 -0.166 0.000 1.403 143 I HN 0.391 nan 8.210 nan 0.000 0.484 144 L N 7.450 128.608 121.223 -0.108 0.000 2.255 144 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 144 L C -0.033 176.781 176.870 -0.094 0.000 1.046 144 L CA -0.092 54.689 54.840 -0.098 0.000 0.816 144 L CB 0.864 42.858 42.059 -0.108 0.000 1.197 144 L HN 0.617 nan 8.230 nan 0.000 0.427 145 M N 3.334 122.858 119.600 -0.128 0.000 2.264 145 M HA 0.247 4.727 4.480 -0.000 0.000 0.352 145 M C 0.115 176.328 176.300 -0.145 0.000 1.173 145 M CA -0.569 54.638 55.300 -0.155 0.000 1.075 145 M CB 1.076 33.500 32.600 -0.294 0.000 1.621 145 M HN 0.560 nan 8.290 nan 0.000 0.457 146 H N 4.517 123.500 119.070 -0.145 0.000 2.964 146 H HA 0.112 4.668 4.556 -0.000 0.000 0.328 146 H C -1.274 173.935 175.328 -0.197 0.000 1.030 146 H CA 1.022 57.004 56.048 -0.110 0.000 1.445 146 H CB 0.500 30.236 29.762 -0.044 0.000 1.449 146 H HN 0.657 nan 8.280 nan 0.000 0.581 147 N N 2.804 120.994 118.700 -0.850 0.000 3.046 147 N HA 0.324 5.064 4.740 -0.000 0.000 0.243 147 N C -1.575 173.650 175.510 -0.475 0.000 1.452 147 N CA -0.606 52.005 53.050 -0.731 0.000 0.882 147 N CB 1.789 39.617 38.487 -1.099 0.000 1.425 147 N HN 0.866 nan 8.380 nan 0.000 0.517 148 R N -1.110 119.269 120.500 -0.202 0.000 2.774 148 R HA 0.338 4.678 4.340 -0.000 0.000 0.279 148 R C -1.312 175.138 176.300 0.251 0.000 1.022 148 R CA -0.704 55.481 56.100 0.142 0.000 0.855 148 R CB 0.093 30.391 30.300 -0.004 0.000 1.279 148 R HN 0.386 nan 8.270 nan 0.000 0.485 149 D N -0.003 120.530 120.400 0.222 0.000 2.427 149 D HA 0.134 4.774 4.640 -0.000 0.000 0.224 149 D C -0.626 175.708 176.300 0.055 0.000 1.157 149 D CA -0.188 53.920 54.000 0.179 0.000 0.828 149 D CB -0.475 40.371 40.800 0.077 0.000 0.974 149 D HN 0.615 nan 8.370 nan 0.000 0.498 150 N N -0.835 117.868 118.700 0.004 0.000 3.364 150 N HA 0.431 5.171 4.740 -0.000 0.000 0.294 150 N C -0.338 175.086 175.510 -0.143 0.000 1.562 150 N CA -0.853 52.162 53.050 -0.058 0.000 0.862 150 N CB 0.723 39.161 38.487 -0.082 0.000 1.691 150 N HN -0.065 nan 8.380 nan 0.000 0.572 151 M N -2.563 116.910 119.600 -0.212 0.000 4.752 151 M HA 0.358 4.838 4.480 -0.000 0.000 0.582 151 M C -1.771 174.345 176.300 -0.306 0.000 2.135 151 M CA -0.754 54.338 55.300 -0.347 0.000 0.515 151 M CB 0.013 32.600 32.600 -0.021 0.000 1.472 151 M HN 0.363 nan 8.290 nan 0.000 0.624 152 N N 1.667 120.183 118.700 -0.307 0.000 2.420 152 N HA 0.372 5.112 4.740 -0.000 0.000 0.249 152 N C -1.874 173.500 175.510 -0.226 0.000 1.033 152 N CA 0.071 53.032 53.050 -0.149 0.000 0.944 152 N CB 0.552 38.986 38.487 -0.088 0.000 1.113 152 N HN 0.347 nan 8.380 nan 0.000 0.502 153 Y N 0.472 120.789 120.300 0.029 0.000 2.364 153 Y HA 0.328 4.878 4.550 -0.000 0.000 0.340 153 Y C 1.669 177.582 175.900 0.022 0.000 0.975 153 Y CA -1.014 57.104 58.100 0.031 0.000 1.089 153 Y CB 2.394 40.870 38.460 0.027 0.000 1.192 153 Y HN 0.377 nan 8.280 nan 0.000 0.454 154 R N 1.744 122.349 120.500 0.174 0.000 2.070 154 R HA -0.118 4.222 4.340 -0.000 0.000 0.233 154 R C -0.365 175.999 176.300 0.106 0.000 1.137 154 R CA 1.568 57.733 56.100 0.109 0.000 0.945 154 R CB 0.017 30.366 30.300 0.081 0.000 0.845 154 R HN 0.797 nan 8.270 nan 0.000 0.430 155 N N -0.266 118.503 118.700 0.114 0.000 2.599 155 N HA 0.032 4.772 4.740 -0.000 0.000 0.283 155 N C 0.111 175.614 175.510 -0.012 0.000 1.160 155 N CA -0.230 52.846 53.050 0.044 0.000 0.869 155 N CB 1.048 39.551 38.487 0.027 0.000 1.448 155 N HN 0.006 nan 8.380 nan 0.000 0.535 156 L N 3.456 124.608 121.223 -0.119 0.000 1.987 156 L HA -0.263 4.077 4.340 -0.000 0.000 0.230 156 L C 1.612 178.324 176.870 -0.264 0.000 1.089 156 L CA 2.121 56.746 54.840 -0.359 0.000 0.802 156 L CB -0.440 41.396 42.059 -0.372 0.000 0.905 156 L HN 0.701 nan 8.230 nan 0.000 0.441 157 M N -0.670 118.827 119.600 -0.171 0.000 2.080 157 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 157 M C 2.423 178.678 176.300 -0.074 0.000 1.068 157 M CA 2.101 57.325 55.300 -0.126 0.000 1.109 157 M CB -2.071 30.479 32.600 -0.083 0.000 1.342 157 M HN 0.528 nan 8.290 nan 0.000 0.405 158 A N 0.017 122.816 122.820 -0.034 0.000 1.969 158 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 158 A C 1.913 179.517 177.584 0.033 0.000 1.169 158 A CA 1.716 53.755 52.037 0.003 0.000 0.635 158 A CB -0.607 18.402 19.000 0.015 0.000 0.810 158 A HN 0.475 nan 8.150 nan 0.000 0.445 159 D N -0.088 120.343 120.400 0.052 0.000 2.103 159 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 159 D C 2.123 178.490 176.300 0.111 0.000 0.978 159 D CA 1.423 55.505 54.000 0.138 0.000 0.829 159 D CB -0.391 40.586 40.800 0.294 0.000 0.981 159 D HN 0.492 nan 8.370 nan 0.000 0.464 160 M N 0.405 119.963 119.600 -0.070 0.000 2.082 160 M HA -0.155 4.325 4.480 -0.000 0.000 0.258 160 M C 2.454 178.730 176.300 -0.039 0.000 1.069 160 M CA 1.315 56.436 55.300 -0.299 0.000 1.102 160 M CB -0.467 31.807 32.600 -0.543 0.000 1.336 160 M HN -0.036 nan 8.290 nan 0.000 0.404 161 I N 0.581 121.148 120.570 -0.005 0.000 2.127 161 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 161 I C 2.847 179.047 176.117 0.139 0.000 1.075 161 I CA 1.432 62.773 61.300 0.067 0.000 1.334 161 I CB -0.626 37.403 38.000 0.047 0.000 1.040 161 I HN 0.282 nan 8.210 nan 0.000 0.405 162 A N 0.519 123.416 122.820 0.129 0.000 1.884 162 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 162 A C 2.018 179.733 177.584 0.217 0.000 1.197 162 A CA 2.464 54.605 52.037 0.173 0.000 0.637 162 A CB -0.838 18.243 19.000 0.135 0.000 0.827 162 A HN 0.394 nan 8.150 nan 0.000 0.450 163 D N -0.261 120.268 120.400 0.215 0.000 2.117 163 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 163 D C 1.981 178.391 176.300 0.183 0.000 0.987 163 D CA 1.154 55.288 54.000 0.223 0.000 0.829 163 D CB -0.331 40.683 40.800 0.356 0.000 0.961 163 D HN 0.472 nan 8.370 nan 0.000 0.460 164 L N -0.360 120.986 121.223 0.206 0.000 2.027 164 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 164 L C 2.461 179.377 176.870 0.077 0.000 1.074 164 L CA 0.940 55.857 54.840 0.129 0.000 0.745 164 L CB -0.542 41.591 42.059 0.125 0.000 0.898 164 L HN 0.030 nan 8.230 nan 0.000 0.433 165 Y N 1.316 121.653 120.300 0.061 0.000 2.151 165 Y HA -0.359 4.191 4.550 -0.000 0.000 0.284 165 Y C 2.269 178.193 175.900 0.040 0.000 1.166 165 Y CA 1.938 60.071 58.100 0.054 0.000 1.163 165 Y CB -0.341 38.160 38.460 0.069 0.000 0.974 165 Y HN 0.251 nan 8.280 nan 0.000 0.511 166 D N -0.873 119.495 120.400 -0.055 0.000 2.182 166 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 166 D C 2.327 178.528 176.300 -0.165 0.000 0.986 166 D CA 1.542 55.477 54.000 -0.108 0.000 0.847 166 D CB -0.210 40.602 40.800 0.019 0.000 0.942 166 D HN 0.352 nan 8.370 nan 0.000 0.467 167 S N -0.009 115.612 115.700 -0.131 0.000 2.357 167 S HA -0.045 4.425 4.470 -0.000 0.000 0.221 167 S C 2.183 176.663 174.600 -0.200 0.000 1.031 167 S CA 0.340 58.465 58.200 -0.124 0.000 0.982 167 S CB -0.060 63.092 63.200 -0.080 0.000 0.853 167 S HN 0.273 nan 8.310 nan 0.000 0.458 168 I N 1.655 122.050 120.570 -0.292 0.000 2.151 168 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 168 I C 2.497 178.420 176.117 -0.323 0.000 1.080 168 I CA 1.461 62.558 61.300 -0.337 0.000 1.339 168 I CB -0.349 37.426 38.000 -0.374 0.000 1.039 168 I HN 0.241 nan 8.210 nan 0.000 0.409 169 K N 1.472 121.589 120.400 -0.472 0.000 2.063 169 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 169 K C 1.985 178.492 176.600 -0.156 0.000 1.048 169 K CA 1.665 57.769 56.287 -0.306 0.000 0.928 169 K CB -0.185 32.141 32.500 -0.290 0.000 0.713 169 K HN 0.238 nan 8.250 nan 0.000 0.442 170 I N 0.530 121.014 120.570 -0.144 0.000 2.179 170 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 170 I C 2.419 178.491 176.117 -0.075 0.000 1.088 170 I CA 1.197 62.445 61.300 -0.087 0.000 1.357 170 I CB -0.413 37.544 38.000 -0.072 0.000 1.051 170 I HN 0.299 nan 8.210 nan 0.000 0.409 171 A N 0.984 123.747 122.820 -0.094 0.000 1.851 171 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 171 A C 2.333 179.886 177.584 -0.051 0.000 1.195 171 A CA 1.909 53.902 52.037 -0.072 0.000 0.622 171 A CB -0.582 18.359 19.000 -0.098 0.000 0.831 171 A HN 0.321 nan 8.150 nan 0.000 0.444 172 K N -0.521 119.846 120.400 -0.056 0.000 2.057 172 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 172 K C 1.141 177.733 176.600 -0.012 0.000 1.049 172 K CA 1.404 57.680 56.287 -0.019 0.000 0.931 172 K CB -0.333 32.167 32.500 0.001 0.000 0.714 172 K HN 0.391 nan 8.250 nan 0.000 0.440 173 D N 0.308 120.693 120.400 -0.024 0.000 2.392 173 D HA -0.061 4.579 4.640 -0.000 0.000 0.228 173 D C 1.100 177.390 176.300 -0.017 0.000 1.003 173 D CA 0.498 54.488 54.000 -0.016 0.000 0.917 173 D CB 0.184 40.971 40.800 -0.022 0.000 0.890 173 D HN 0.217 nan 8.370 nan 0.000 0.532 174 A N -0.660 122.148 122.820 -0.019 0.000 2.348 174 A HA 0.505 4.825 4.320 -0.000 0.000 0.224 174 A C 1.710 179.290 177.584 -0.006 0.000 1.227 174 A CA 0.657 52.684 52.037 -0.016 0.000 0.885 174 A CB 0.281 19.269 19.000 -0.020 0.000 0.933 174 A HN 0.179 nan 8.150 nan 0.000 0.506 175 G N -1.267 107.533 108.800 -0.002 0.000 2.176 175 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.232 175 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.232 175 G C 0.184 175.089 174.900 0.009 0.000 0.986 175 G CA -0.020 45.084 45.100 0.006 0.000 0.643 175 G HN 0.754 nan 8.290 nan 0.000 0.522 176 V N 2.076 121.993 119.914 0.004 0.000 2.529 176 V HA 0.242 4.362 4.120 -0.000 0.000 0.292 176 V C 1.401 177.504 176.094 0.015 0.000 1.028 176 V CA 0.121 62.425 62.300 0.007 0.000 1.074 176 V CB 0.629 32.448 31.823 -0.008 0.000 0.958 176 V HN 0.426 nan 8.190 nan 0.000 0.481 177 R N 3.325 123.834 120.500 0.014 0.000 2.539 177 R HA 0.120 4.460 4.340 -0.000 0.000 0.275 177 R C 0.914 177.234 176.300 0.034 0.000 1.077 177 R CA -0.641 55.465 56.100 0.011 0.000 1.097 177 R CB 0.445 30.735 30.300 -0.017 0.000 1.018 177 R HN 0.671 nan 8.270 nan 0.000 0.483 178 D N 2.297 122.735 120.400 0.063 0.000 2.191 178 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 178 D C 0.859 177.225 176.300 0.110 0.000 1.003 178 D CA 1.789 55.910 54.000 0.201 0.000 0.867 178 D CB 0.177 41.043 40.800 0.110 0.000 0.926 178 D HN 0.605 nan 8.370 nan 0.000 0.450 179 E N -0.109 119.993 120.200 -0.163 0.000 2.478 179 E HA -0.012 4.338 4.350 -0.000 0.000 0.198 179 E C 0.982 177.577 176.600 -0.008 0.000 1.046 179 E CA 0.142 56.307 56.400 -0.391 0.000 0.870 179 E CB -0.135 29.109 29.700 -0.759 0.000 0.818 179 E HN 0.335 nan 8.360 nan 0.000 0.527 180 N N 0.106 118.826 118.700 0.032 0.000 2.230 180 N HA 0.167 4.907 4.740 -0.000 0.000 0.202 180 N C -0.466 175.073 175.510 0.048 0.000 1.119 180 N CA -0.181 52.906 53.050 0.060 0.000 0.851 180 N CB 0.627 39.138 38.487 0.040 0.000 0.990 180 N HN 0.010 nan 8.380 nan 0.000 0.497 181 I N 1.682 122.296 120.570 0.074 0.000 2.321 181 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 181 I C -0.550 175.575 176.117 0.014 0.000 0.998 181 I CA -0.336 60.945 61.300 -0.031 0.000 1.227 181 I CB 1.208 39.069 38.000 -0.231 0.000 1.368 181 I HN -0.122 nan 8.210 nan 0.000 0.466 182 I N 6.871 127.408 120.570 -0.055 0.000 2.646 182 I HA 0.463 4.633 4.170 -0.000 0.000 0.299 182 I C -0.565 175.512 176.117 -0.067 0.000 1.036 182 I CA -0.637 60.646 61.300 -0.027 0.000 1.074 182 I CB 2.021 39.950 38.000 -0.118 0.000 1.258 182 I HN 0.330 nan 8.210 nan 0.000 0.430 183 L N 3.785 125.010 121.223 0.004 0.000 2.322 183 L HA 0.647 4.987 4.340 -0.000 0.000 0.269 183 L C -0.922 175.954 176.870 0.011 0.000 1.012 183 L CA -0.708 54.128 54.840 -0.007 0.000 0.815 183 L CB 1.703 43.786 42.059 0.041 0.000 1.295 183 L HN 0.487 nan 8.230 nan 0.000 0.438 184 D N 1.260 121.658 120.400 -0.004 0.000 2.936 184 D HA 0.256 4.896 4.640 -0.000 0.000 0.238 184 D C -2.294 174.017 176.300 0.019 0.000 1.248 184 D CA -1.614 52.385 54.000 -0.001 0.000 0.903 184 D CB 3.149 43.918 40.800 -0.051 0.000 1.544 184 D HN 0.141 nan 8.370 nan 0.000 0.543 185 P HA 0.098 nan 4.420 nan 0.000 0.237 185 P C 0.781 178.117 177.300 0.059 0.000 1.178 185 P CA 0.486 63.598 63.100 0.020 0.000 0.766 185 P CB 0.015 31.712 31.700 -0.006 0.000 0.876 186 G N 1.365 110.196 108.800 0.053 0.000 2.386 186 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.295 186 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.295 186 G C 0.136 175.152 174.900 0.194 0.000 0.979 186 G CA -0.451 44.706 45.100 0.094 0.000 1.193 186 G HN 0.225 nan 8.290 nan 0.000 0.508 187 I N -0.005 120.625 120.570 0.099 0.000 2.648 187 I HA 0.335 4.505 4.170 -0.000 0.000 0.284 187 I C 1.785 177.888 176.117 -0.023 0.000 1.153 187 I CA 1.729 62.993 61.300 -0.060 0.000 1.426 187 I CB 0.275 38.175 38.000 -0.166 0.000 1.381 187 I HN 1.252 nan 8.210 nan 0.000 0.571 188 G N 5.616 114.298 108.800 -0.197 0.000 2.199 188 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 188 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 188 G C 0.011 174.643 174.900 -0.447 0.000 0.982 188 G CA -0.358 44.582 45.100 -0.267 0.000 0.632 188 G HN 0.426 nan 8.290 nan 0.000 0.529 189 F N 0.200 120.101 119.950 -0.083 0.000 2.436 189 F HA 0.640 5.167 4.527 0.000 0.000 0.340 189 F C 1.160 176.933 175.800 -0.045 0.000 1.113 189 F CA -0.002 57.938 58.000 -0.099 0.000 1.022 189 F CB 1.967 40.850 39.000 -0.194 0.000 1.128 189 F HN 0.946 nan 8.300 nan 0.000 0.466 190 A N 2.118 125.009 122.820 0.118 0.000 2.799 190 A HA -0.261 4.059 4.320 -0.000 0.000 0.287 190 A C -0.069 177.651 177.584 0.226 0.000 1.484 190 A CA 1.128 53.248 52.037 0.139 0.000 0.813 190 A CB -2.272 16.802 19.000 0.124 0.000 1.009 190 A HN 0.719 nan 8.150 nan 0.000 0.545 191 K N -0.292 120.181 120.400 0.122 0.000 2.498 191 K HA 0.528 4.848 4.320 -0.000 0.000 0.254 191 K C 0.386 176.993 176.600 0.013 0.000 0.933 191 K CA -0.118 56.227 56.287 0.097 0.000 0.806 191 K CB 1.778 34.270 32.500 -0.013 0.000 1.301 191 K HN 0.507 nan 8.250 nan 0.000 0.432 192 T N -0.968 113.596 114.554 0.017 0.000 2.802 192 T HA 0.088 4.438 4.350 -0.000 0.000 0.305 192 T C -1.828 172.821 174.700 -0.086 0.000 1.053 192 T CA -1.117 60.963 62.100 -0.033 0.000 1.058 192 T CB 0.382 69.239 68.868 -0.019 0.000 0.988 192 T HN 0.204 nan 8.240 nan 0.000 0.539 193 P HA -0.105 nan 4.420 nan 0.000 0.216 193 P C 1.705 178.964 177.300 -0.068 0.000 1.153 193 P CA 0.935 63.950 63.100 -0.140 0.000 0.858 193 P CB 0.062 31.466 31.700 -0.494 0.000 0.789 194 E N -0.161 119.995 120.200 -0.074 0.000 2.051 194 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 194 E C 2.100 178.673 176.600 -0.046 0.000 0.991 194 E CA 1.315 57.702 56.400 -0.022 0.000 0.799 194 E CB -0.643 29.051 29.700 -0.009 0.000 0.748 194 E HN 0.426 nan 8.360 nan 0.000 0.449 195 Q N 0.455 120.211 119.800 -0.073 0.000 2.135 195 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 195 Q C 1.983 177.883 176.000 -0.167 0.000 0.981 195 Q CA 1.036 56.764 55.803 -0.124 0.000 0.856 195 Q CB -0.154 28.502 28.738 -0.136 0.000 0.902 195 Q HN 0.213 nan 8.270 nan 0.000 0.425 196 N N 0.760 119.338 118.700 -0.203 0.000 2.061 196 N HA -0.172 4.568 4.740 -0.000 0.000 0.193 196 N C 1.844 177.196 175.510 -0.264 0.000 1.030 196 N CA 1.208 54.031 53.050 -0.378 0.000 0.856 196 N CB -0.304 37.751 38.487 -0.720 0.000 1.023 196 N HN 0.249 nan 8.380 nan 0.000 0.424 197 L N 1.072 122.260 121.223 -0.058 0.000 2.046 197 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 197 L C 2.477 179.349 176.870 0.003 0.000 1.077 197 L CA 1.156 56.033 54.840 0.062 0.000 0.747 197 L CB -0.469 41.661 42.059 0.118 0.000 0.896 197 L HN 0.232 nan 8.230 nan 0.000 0.432 198 E N 0.496 120.674 120.200 -0.037 0.000 2.058 198 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 198 E C 2.235 178.793 176.600 -0.070 0.000 0.997 198 E CA 1.373 57.743 56.400 -0.051 0.000 0.801 198 E CB -0.039 29.617 29.700 -0.075 0.000 0.746 198 E HN 0.443 nan 8.360 nan 0.000 0.450 199 A N 0.916 123.669 122.820 -0.112 0.000 1.877 199 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 199 A C 2.187 179.732 177.584 -0.066 0.000 1.186 199 A CA 1.751 53.718 52.037 -0.117 0.000 0.620 199 A CB -0.494 18.407 19.000 -0.166 0.000 0.822 199 A HN 0.299 nan 8.150 nan 0.000 0.443 200 M N -0.728 118.843 119.600 -0.049 0.000 2.082 200 M HA -0.166 4.314 4.480 -0.000 0.000 0.258 200 M C 2.189 178.502 176.300 0.022 0.000 1.069 200 M CA 2.031 57.342 55.300 0.017 0.000 1.102 200 M CB -1.182 31.476 32.600 0.096 0.000 1.336 200 M HN 0.584 nan 8.290 nan 0.000 0.404 201 R N -0.054 120.454 120.500 0.013 0.000 2.237 201 R HA -0.063 4.277 4.340 -0.000 0.000 0.219 201 R C 0.580 176.882 176.300 0.003 0.000 1.080 201 R CA 0.927 57.036 56.100 0.015 0.000 0.995 201 R CB 0.071 30.380 30.300 0.013 0.000 0.875 201 R HN 0.415 nan 8.270 nan 0.000 0.462 202 N N 0.163 118.856 118.700 -0.010 0.000 2.291 202 N HA 0.038 4.778 4.740 -0.000 0.000 0.244 202 N C 0.819 176.324 175.510 -0.007 0.000 1.216 202 N CA -0.071 52.971 53.050 -0.013 0.000 0.879 202 N CB 0.684 39.154 38.487 -0.029 0.000 1.167 202 N HN 0.194 nan 8.380 nan 0.000 0.515 203 L N 1.572 122.797 121.223 0.003 0.000 2.129 203 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 203 L C 2.678 179.566 176.870 0.030 0.000 1.087 203 L CA 1.416 56.265 54.840 0.016 0.000 0.757 203 L CB -0.130 41.949 42.059 0.033 0.000 0.896 203 L HN 0.270 nan 8.230 nan 0.000 0.434 204 E N 0.154 120.371 120.200 0.029 0.000 2.267 204 E HA -0.305 4.045 4.350 -0.000 0.000 0.197 204 E C 1.686 178.306 176.600 0.033 0.000 0.998 204 E CA 1.378 57.798 56.400 0.034 0.000 0.830 204 E CB -0.405 29.309 29.700 0.024 0.000 0.751 204 E HN 0.623 nan 8.360 nan 0.000 0.491 205 Q N 0.422 120.235 119.800 0.021 0.000 2.291 205 Q HA -0.030 4.310 4.340 -0.000 0.000 0.206 205 Q C 2.448 178.474 176.000 0.042 0.000 0.976 205 Q CA 1.257 57.072 55.803 0.021 0.000 0.875 205 Q CB -0.232 28.508 28.738 0.003 0.000 0.927 205 Q HN 0.405 nan 8.270 nan 0.000 0.450 206 L N 0.556 121.812 121.223 0.055 0.000 2.265 206 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 206 L C 1.489 178.439 176.870 0.134 0.000 1.117 206 L CA 0.434 55.329 54.840 0.091 0.000 0.782 206 L CB -0.680 41.435 42.059 0.093 0.000 0.914 206 L HN 0.221 nan 8.230 nan 0.000 0.441 207 N N 0.748 119.517 118.700 0.116 0.000 2.289 207 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 207 N C 2.019 177.588 175.510 0.097 0.000 1.016 207 N CA 1.602 54.728 53.050 0.127 0.000 0.872 207 N CB -0.654 37.885 38.487 0.086 0.000 0.973 207 N HN 0.435 nan 8.380 nan 0.000 0.433 208 V N -0.653 119.303 119.914 0.071 0.000 2.688 208 V HA -0.114 4.006 4.120 -0.000 0.000 0.256 208 V C 1.856 178.001 176.094 0.084 0.000 1.084 208 V CA 1.254 63.584 62.300 0.051 0.000 1.103 208 V CB -0.926 30.915 31.823 0.030 0.000 0.688 208 V HN 0.174 nan 8.190 nan 0.000 0.480 209 L N 1.187 122.503 121.223 0.155 0.000 2.362 209 L HA 0.249 4.589 4.340 -0.000 0.000 0.219 209 L C 2.094 179.084 176.870 0.200 0.000 1.134 209 L CA 1.114 56.101 54.840 0.246 0.000 0.807 209 L CB -0.874 41.410 42.059 0.376 0.000 0.927 209 L HN 0.674 nan 8.230 nan 0.000 0.447 210 G N -1.540 107.338 108.800 0.130 0.000 2.144 210 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 210 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 210 G C -0.215 174.692 174.900 0.012 0.000 0.988 210 G CA -0.481 44.602 45.100 -0.029 0.000 0.659 210 G HN 0.283 nan 8.290 nan 0.000 0.522 211 Y N -0.349 120.226 120.300 0.459 0.000 2.499 211 Y HA 0.579 5.129 4.550 -0.000 0.000 0.347 211 Y C -2.167 173.929 175.900 0.327 0.000 0.987 211 Y CA -2.485 55.846 58.100 0.384 0.000 1.044 211 Y CB 1.965 40.551 38.460 0.209 0.000 1.245 211 Y HN -0.040 nan 8.280 nan 0.000 0.461 212 P HA 0.092 nan 4.420 nan 0.000 0.269 212 P C -1.103 176.326 177.300 0.214 0.000 1.215 212 P CA -0.067 62.995 63.100 -0.063 0.000 0.780 212 P CB 0.684 32.180 31.700 -0.340 0.000 0.898 213 V N 3.493 123.560 119.914 0.255 0.000 2.604 213 V HA 0.406 4.526 4.120 -0.000 0.000 0.305 213 V C -0.004 176.264 176.094 0.291 0.000 1.043 213 V CA -0.686 61.752 62.300 0.230 0.000 0.888 213 V CB 1.699 33.642 31.823 0.199 0.000 0.995 213 V HN 0.407 nan 8.190 nan 0.000 0.429 214 L N 4.912 126.245 121.223 0.184 0.000 2.325 214 L HA 0.741 5.081 4.340 -0.000 0.000 0.278 214 L C -1.125 175.806 176.870 0.102 0.000 1.023 214 L CA -0.658 54.278 54.840 0.160 0.000 0.811 214 L CB 1.670 43.691 42.059 -0.064 0.000 1.249 214 L HN 0.619 nan 8.230 nan 0.000 0.431 215 L N 4.083 125.377 121.223 0.119 0.000 2.341 215 L HA 0.800 5.140 4.340 -0.000 0.000 0.278 215 L C -0.266 176.662 176.870 0.097 0.000 1.005 215 L CA -0.003 54.897 54.840 0.100 0.000 0.818 215 L CB 1.750 43.875 42.059 0.110 0.000 1.259 215 L HN 0.593 nan 8.230 nan 0.000 0.418 216 G N 1.352 110.212 108.800 0.101 0.000 2.990 216 G HA2 0.435 4.395 3.960 -0.000 0.000 0.300 216 G HA3 0.435 4.395 3.960 -0.000 0.000 0.300 216 G C 0.103 175.103 174.900 0.167 0.000 1.498 216 G CA 0.275 45.445 45.100 0.116 0.000 1.074 216 G HN 0.754 nan 8.290 nan 0.000 0.542 217 T N -1.920 112.748 114.554 0.190 0.000 3.091 217 T HA 0.292 4.642 4.350 -0.000 0.000 0.277 217 T C 1.012 175.859 174.700 0.245 0.000 0.996 217 T CA -0.085 62.181 62.100 0.277 0.000 0.897 217 T CB 0.477 69.554 68.868 0.348 0.000 1.109 217 T HN 0.380 nan 8.240 nan 0.000 0.534 218 S N 2.140 117.969 115.700 0.216 0.000 2.596 218 S HA 0.137 4.607 4.470 -0.000 0.000 0.298 218 S C 0.973 175.713 174.600 0.234 0.000 1.255 218 S CA -0.116 58.241 58.200 0.262 0.000 1.083 218 S CB -0.413 63.025 63.200 0.395 0.000 0.837 218 S HN 0.626 nan 8.310 nan 0.000 0.499 219 R N 1.263 121.817 120.500 0.089 0.000 3.913 219 R HA -0.180 4.160 4.340 -0.000 0.000 0.308 219 R C -0.008 176.292 176.300 0.001 0.000 1.225 219 R CA 1.107 57.190 56.100 -0.028 0.000 0.869 219 R CB -1.506 28.693 30.300 -0.169 0.000 1.266 219 R HN 0.592 nan 8.270 nan 0.000 0.534 220 K N 0.312 120.763 120.400 0.085 0.000 2.276 220 K HA 0.028 4.348 4.320 -0.000 0.000 0.259 220 K C 1.341 177.993 176.600 0.087 0.000 1.001 220 K CA 0.474 56.840 56.287 0.131 0.000 0.927 220 K CB 0.839 33.514 32.500 0.293 0.000 0.969 220 K HN -0.002 nan 8.250 nan 0.000 0.490 221 S N 1.780 117.540 115.700 0.101 0.000 2.380 221 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 221 S C 1.789 176.480 174.600 0.151 0.000 1.043 221 S CA 2.115 60.368 58.200 0.089 0.000 1.038 221 S CB -0.438 62.797 63.200 0.059 0.000 0.872 221 S HN 0.580 nan 8.310 nan 0.000 0.456 222 F N 0.294 120.243 119.950 -0.001 0.000 2.333 222 F HA 0.087 4.614 4.527 0.000 0.000 0.300 222 F C 1.767 177.612 175.800 0.075 0.000 1.083 222 F CA 0.760 58.780 58.000 0.034 0.000 1.395 222 F CB -0.444 38.555 39.000 -0.001 0.000 1.056 222 F HN 0.192 nan 8.300 nan 0.000 0.529 223 I N 1.513 121.676 120.570 -0.680 0.000 2.286 223 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 223 I C 2.951 178.941 176.117 -0.212 0.000 1.104 223 I CA 1.252 62.217 61.300 -0.559 0.000 1.397 223 I CB -1.215 36.474 38.000 -0.517 0.000 1.072 223 I HN 0.360 nan 8.210 nan 0.000 0.417 224 G N 0.163 108.895 108.800 -0.113 0.000 2.476 224 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.218 224 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.218 224 G C 1.659 176.561 174.900 0.003 0.000 1.164 224 G CA 1.141 46.218 45.100 -0.039 0.000 0.768 224 G HN 0.453 nan 8.290 nan 0.000 0.560 225 H N 0.072 119.120 119.070 -0.037 0.000 2.387 225 H HA -0.033 4.523 4.556 0.000 0.000 0.299 225 H C 2.561 177.879 175.328 -0.018 0.000 1.090 225 H CA 1.621 57.666 56.048 -0.004 0.000 1.332 225 H CB 0.134 29.922 29.762 0.043 0.000 1.386 225 H HN 0.227 nan 8.280 nan 0.000 0.516 226 V N 0.996 120.887 119.914 -0.038 0.000 2.346 226 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 226 V C 2.782 178.810 176.094 -0.109 0.000 1.037 226 V CA 1.210 63.461 62.300 -0.082 0.000 1.029 226 V CB -0.320 31.489 31.823 -0.025 0.000 0.663 226 V HN 0.306 nan 8.190 nan 0.000 0.454 227 L N -0.226 120.939 121.223 -0.097 0.000 2.418 227 L HA 0.098 4.439 4.340 -0.000 0.000 0.218 227 L C 0.736 177.559 176.870 -0.079 0.000 1.125 227 L CA 0.528 55.318 54.840 -0.083 0.000 0.835 227 L CB -0.407 41.604 42.059 -0.080 0.000 0.953 227 L HN 0.427 nan 8.230 nan 0.000 0.454 228 D N 1.256 121.602 120.400 -0.089 0.000 3.082 228 D HA -0.212 4.428 4.640 -0.000 0.000 0.234 228 D C -0.914 175.355 176.300 -0.052 0.000 1.159 228 D CA 0.748 54.705 54.000 -0.072 0.000 0.875 228 D CB -0.834 39.920 40.800 -0.077 0.000 0.946 228 D HN 0.125 nan 8.370 nan 0.000 0.411 229 L N 1.729 122.923 121.223 -0.048 0.000 2.549 229 L HA 0.513 4.853 4.340 -0.000 0.000 0.259 229 L C -2.105 174.740 176.870 -0.042 0.000 0.934 229 L CA -1.663 53.150 54.840 -0.045 0.000 0.865 229 L CB 2.439 44.467 42.059 -0.052 0.000 1.352 229 L HN -0.028 nan 8.230 nan 0.000 0.410 230 P HA 0.074 nan 4.420 nan 0.000 0.277 230 P C 0.829 178.100 177.300 -0.048 0.000 1.271 230 P CA -0.293 62.785 63.100 -0.037 0.000 0.795 230 P CB 1.373 33.055 31.700 -0.031 0.000 1.101 231 V N 0.598 120.481 119.914 -0.051 0.000 2.453 231 V HA -0.212 3.908 4.120 -0.000 0.000 0.252 231 V C 2.017 178.060 176.094 -0.086 0.000 1.068 231 V CA 2.581 64.838 62.300 -0.073 0.000 1.070 231 V CB -1.145 30.632 31.823 -0.077 0.000 0.664 231 V HN 0.733 nan 8.190 nan 0.000 0.461 232 E N -0.949 119.210 120.200 -0.068 0.000 2.476 232 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 232 E C 0.771 177.340 176.600 -0.050 0.000 1.064 232 E CA 0.313 56.675 56.400 -0.062 0.000 0.866 232 E CB 0.096 29.766 29.700 -0.050 0.000 0.952 232 E HN 0.596 nan 8.360 nan 0.000 0.492 233 E N 1.040 121.210 120.200 -0.051 0.000 2.789 233 E HA 0.223 4.573 4.350 -0.000 0.000 0.208 233 E C 0.176 176.745 176.600 -0.051 0.000 0.988 233 E CA -0.109 56.264 56.400 -0.045 0.000 1.092 233 E CB 0.506 30.181 29.700 -0.041 0.000 1.066 233 E HN 0.250 nan 8.360 nan 0.000 0.465 234 R N 0.139 120.604 120.500 -0.058 0.000 2.613 234 R HA 0.330 4.670 4.340 -0.000 0.000 0.361 234 R C 1.718 177.988 176.300 -0.051 0.000 1.072 234 R CA -0.107 55.953 56.100 -0.067 0.000 1.089 234 R CB 0.519 30.768 30.300 -0.085 0.000 1.343 234 R HN 0.068 nan 8.270 nan 0.000 0.571 235 L N 0.844 122.046 121.223 -0.035 0.000 2.027 235 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 235 L C 1.498 178.358 176.870 -0.016 0.000 1.074 235 L CA 1.730 56.560 54.840 -0.016 0.000 0.745 235 L CB 0.143 42.195 42.059 -0.010 0.000 0.898 235 L HN 0.159 nan 8.230 nan 0.000 0.433 236 E N -0.251 119.935 120.200 -0.025 0.000 2.031 236 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 236 E C 2.002 178.582 176.600 -0.034 0.000 0.994 236 E CA 1.313 57.698 56.400 -0.024 0.000 0.800 236 E CB -0.663 29.021 29.700 -0.026 0.000 0.752 236 E HN 0.536 nan 8.360 nan 0.000 0.447 237 G N -0.091 108.674 108.800 -0.058 0.000 2.440 237 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 237 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 237 G C 1.698 176.548 174.900 -0.084 0.000 1.154 237 G CA 1.495 46.539 45.100 -0.093 0.000 0.767 237 G HN 0.248 nan 8.290 nan 0.000 0.552 238 T N 1.001 115.521 114.554 -0.056 0.000 2.652 238 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 238 T C 2.513 177.224 174.700 0.018 0.000 1.039 238 T CA 1.683 63.778 62.100 -0.007 0.000 1.153 238 T CB -0.789 68.096 68.868 0.028 0.000 0.863 238 T HN 0.375 nan 8.240 nan 0.000 0.428 239 G N 1.211 110.018 108.800 0.012 0.000 2.513 239 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 239 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 239 G C 1.832 176.745 174.900 0.021 0.000 1.160 239 G CA 1.174 46.286 45.100 0.020 0.000 0.767 239 G HN 0.607 nan 8.290 nan 0.000 0.571 240 A N 0.636 123.461 122.820 0.008 0.000 1.908 240 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 240 A C 2.688 180.295 177.584 0.039 0.000 1.181 240 A CA 3.031 55.077 52.037 0.016 0.000 0.627 240 A CB -1.221 17.779 19.000 0.001 0.000 0.818 240 A HN 0.638 nan 8.150 nan 0.000 0.445 241 T N -2.543 112.040 114.554 0.048 0.000 2.746 241 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 241 T C 1.715 176.472 174.700 0.095 0.000 1.039 241 T CA 1.548 63.709 62.100 0.103 0.000 1.142 241 T CB -0.964 68.005 68.868 0.169 0.000 0.866 241 T HN 0.072 nan 8.240 nan 0.000 0.444 242 V N 1.305 121.267 119.914 0.079 0.000 2.252 242 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 242 V C 3.217 179.347 176.094 0.060 0.000 1.056 242 V CA 2.063 64.407 62.300 0.072 0.000 1.022 242 V CB -1.074 30.788 31.823 0.064 0.000 0.641 242 V HN 0.705 nan 8.190 nan 0.000 0.445 243 C N -0.750 118.578 119.300 0.048 0.000 2.429 243 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 243 C C 2.630 177.645 174.990 0.042 0.000 1.262 243 C CA 1.155 60.196 59.018 0.039 0.000 1.733 243 C CB -1.065 26.693 27.740 0.030 0.000 2.010 243 C HN 0.640 nan 8.230 nan 0.000 0.483 244 L N 1.567 122.820 121.223 0.050 0.000 2.156 244 L HA 0.130 4.470 4.340 -0.000 0.000 0.208 244 L C 2.342 179.244 176.870 0.054 0.000 1.095 244 L CA 2.175 57.044 54.840 0.049 0.000 0.770 244 L CB -1.030 41.062 42.059 0.054 0.000 0.914 244 L HN 0.301 nan 8.230 nan 0.000 0.439 245 G N -0.125 108.714 108.800 0.065 0.000 2.402 245 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 245 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 245 G C 1.587 176.525 174.900 0.063 0.000 1.162 245 G CA 1.126 46.269 45.100 0.071 0.000 0.777 245 G HN 0.456 nan 8.290 nan 0.000 0.539 246 I N 0.248 120.851 120.570 0.055 0.000 2.252 246 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 246 I C 2.682 178.821 176.117 0.037 0.000 1.102 246 I CA 1.019 62.346 61.300 0.044 0.000 1.385 246 I CB -0.089 37.932 38.000 0.035 0.000 1.064 246 I HN 0.129 nan 8.210 nan 0.000 0.414 247 E N 1.488 121.709 120.200 0.034 0.000 2.150 247 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 247 E C 1.665 178.283 176.600 0.029 0.000 0.985 247 E CA 1.159 57.575 56.400 0.027 0.000 0.814 247 E CB 0.115 29.829 29.700 0.024 0.000 0.752 247 E HN 0.406 nan 8.360 nan 0.000 0.466 248 K N -1.183 119.240 120.400 0.038 0.000 2.458 248 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 248 K C 0.696 177.327 176.600 0.052 0.000 1.024 248 K CA 0.473 56.784 56.287 0.040 0.000 1.108 248 K CB 0.526 33.051 32.500 0.042 0.000 0.846 248 K HN 0.239 nan 8.250 nan 0.000 0.518 249 G N 0.342 109.176 108.800 0.058 0.000 2.175 249 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.182 249 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.182 249 G C 0.147 175.116 174.900 0.115 0.000 1.003 249 G CA -0.612 44.536 45.100 0.080 0.000 0.666 249 G HN 0.262 nan 8.290 nan 0.000 0.506 250 C N 0.926 120.286 119.300 0.099 0.000 2.642 250 C HA 0.397 4.857 4.460 -0.000 0.000 0.420 250 C C 1.787 176.811 174.990 0.058 0.000 1.349 250 C CA 0.665 59.748 59.018 0.109 0.000 1.821 250 C CB 0.749 28.552 27.740 0.105 0.000 2.637 250 C HN 0.597 nan 8.230 nan 0.000 0.605 251 E N 0.334 120.552 120.200 0.030 0.000 2.400 251 E HA 0.238 4.588 4.350 -0.000 0.000 0.195 251 E C -0.536 175.765 176.600 -0.498 0.000 1.012 251 E CA 0.743 56.971 56.400 -0.285 0.000 0.875 251 E CB 0.215 29.626 29.700 -0.482 0.000 0.859 251 E HN 0.658 nan 8.360 nan 0.000 0.498 252 F N -1.006 118.946 119.950 0.003 0.000 2.654 252 F HA 0.423 4.950 4.527 -0.000 0.000 0.308 252 F C -0.812 175.002 175.800 0.023 0.000 1.108 252 F CA -1.620 56.383 58.000 0.005 0.000 0.957 252 F CB 1.521 40.514 39.000 -0.012 0.000 1.309 252 F HN -0.312 nan 8.300 nan 0.000 0.446 253 V N -0.119 119.938 119.914 0.238 0.000 2.709 253 V HA 0.694 4.814 4.120 -0.000 0.000 0.308 253 V C -1.011 175.149 176.094 0.110 0.000 1.062 253 V CA -0.966 61.423 62.300 0.150 0.000 0.901 253 V CB 1.982 33.873 31.823 0.113 0.000 1.003 253 V HN 0.890 nan 8.190 nan 0.000 0.425 254 R N 3.367 123.910 120.500 0.072 0.000 2.215 254 R HA 0.744 5.084 4.340 -0.000 0.000 0.337 254 R C -0.667 175.634 176.300 0.001 0.000 1.010 254 R CA -0.217 55.895 56.100 0.019 0.000 0.871 254 R CB 1.298 31.597 30.300 -0.001 0.000 1.134 254 R HN 1.099 nan 8.270 nan 0.000 0.477 255 V N 0.782 120.682 119.914 -0.023 0.000 3.074 255 V HA 0.443 4.563 4.120 -0.000 0.000 0.314 255 V C 0.030 176.072 176.094 -0.086 0.000 1.117 255 V CA -0.679 61.615 62.300 -0.010 0.000 1.014 255 V CB 2.010 33.864 31.823 0.051 0.000 1.057 255 V HN 0.790 nan 8.190 nan 0.000 0.438 256 H N -0.568 118.529 119.070 0.045 0.000 2.399 256 H HA 0.264 4.820 4.556 0.000 0.000 0.300 256 H C 0.316 175.674 175.328 0.051 0.000 1.048 256 H CA 1.426 57.508 56.048 0.057 0.000 1.370 256 H CB 0.285 30.081 29.762 0.057 0.000 1.428 256 H HN 0.700 nan 8.280 nan 0.000 0.534 257 D N 1.586 122.088 120.400 0.169 0.000 2.563 257 D HA 0.043 4.683 4.640 -0.000 0.000 0.222 257 D C 0.764 177.098 176.300 0.056 0.000 1.145 257 D CA 0.051 54.111 54.000 0.099 0.000 1.001 257 D CB 1.551 42.397 40.800 0.076 0.000 1.049 257 D HN 0.117 nan 8.370 nan 0.000 0.515 258 V N 2.023 121.958 119.914 0.036 0.000 2.270 258 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 258 V C 2.599 178.687 176.094 -0.010 0.000 1.043 258 V CA 1.428 63.726 62.300 -0.004 0.000 1.014 258 V CB -0.292 31.505 31.823 -0.043 0.000 0.645 258 V HN 0.438 nan 8.190 nan 0.000 0.447 259 K N 0.160 120.558 120.400 -0.004 0.000 2.015 259 K HA -0.328 3.992 4.320 -0.000 0.000 0.220 259 K C 2.125 178.727 176.600 0.003 0.000 1.055 259 K CA 2.587 58.871 56.287 -0.004 0.000 0.951 259 K CB -0.175 32.327 32.500 0.003 0.000 0.725 259 K HN 0.474 nan 8.250 nan 0.000 0.449 260 E N -0.014 120.193 120.200 0.012 0.000 2.077 260 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 260 E C 1.929 178.539 176.600 0.017 0.000 0.989 260 E CA 1.387 57.795 56.400 0.014 0.000 0.800 260 E CB -0.062 29.648 29.700 0.017 0.000 0.746 260 E HN 0.355 nan 8.360 nan 0.000 0.452 261 M N 0.143 119.756 119.600 0.022 0.000 2.394 261 M HA 0.045 4.525 4.480 -0.000 0.000 0.264 261 M C 1.889 178.204 176.300 0.024 0.000 1.073 261 M CA 0.949 56.266 55.300 0.028 0.000 1.111 261 M CB -0.571 32.053 32.600 0.040 0.000 1.401 261 M HN -0.027 nan 8.290 nan 0.000 0.448 262 S N 0.530 116.236 115.700 0.011 0.000 2.387 262 S HA -0.022 4.448 4.470 -0.000 0.000 0.226 262 S C 2.003 176.613 174.600 0.017 0.000 1.026 262 S CA 0.850 59.056 58.200 0.010 0.000 0.972 262 S CB -0.124 63.064 63.200 -0.019 0.000 0.814 262 S HN 0.465 nan 8.310 nan 0.000 0.477 263 R N 0.973 121.479 120.500 0.011 0.000 2.073 263 R HA 0.044 4.384 4.340 -0.000 0.000 0.234 263 R C 2.412 178.721 176.300 0.015 0.000 1.134 263 R CA 1.493 57.600 56.100 0.012 0.000 0.952 263 R CB -0.377 29.928 30.300 0.008 0.000 0.850 263 R HN 0.396 nan 8.270 nan 0.000 0.433 264 M N -0.050 119.560 119.600 0.018 0.000 2.175 264 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 264 M C 2.513 178.827 176.300 0.023 0.000 1.063 264 M CA 1.562 56.874 55.300 0.020 0.000 1.119 264 M CB -0.295 32.318 32.600 0.022 0.000 1.377 264 M HN 0.240 nan 8.290 nan 0.000 0.415 265 A N 0.720 123.557 122.820 0.029 0.000 1.933 265 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 265 A C 2.186 179.786 177.584 0.026 0.000 1.175 265 A CA 2.003 54.059 52.037 0.033 0.000 0.628 265 A CB -0.605 18.422 19.000 0.045 0.000 0.814 265 A HN 0.491 nan 8.150 nan 0.000 0.444 266 K N -1.384 119.031 120.400 0.025 0.000 2.076 266 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 266 K C 2.018 178.627 176.600 0.014 0.000 1.051 266 K CA 1.488 57.788 56.287 0.021 0.000 0.949 266 K CB -0.230 32.285 32.500 0.024 0.000 0.726 266 K HN 0.310 nan 8.250 nan 0.000 0.443 267 M N 0.728 120.336 119.600 0.013 0.000 2.117 267 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 267 M C 1.893 178.199 176.300 0.010 0.000 1.065 267 M CA 1.477 56.783 55.300 0.010 0.000 1.114 267 M CB -0.082 32.524 32.600 0.009 0.000 1.361 267 M HN 0.175 nan 8.290 nan 0.000 0.408 268 M N 0.042 119.650 119.600 0.013 0.000 2.065 268 M HA -0.232 4.248 4.480 -0.000 0.000 0.259 268 M C 1.788 178.093 176.300 0.009 0.000 1.069 268 M CA 1.821 57.129 55.300 0.013 0.000 1.110 268 M CB -1.773 30.838 32.600 0.018 0.000 1.328 268 M HN 0.232 nan 8.290 nan 0.000 0.405 269 D N 0.453 120.857 120.400 0.007 0.000 2.133 269 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 269 D C 1.976 178.275 176.300 -0.001 0.000 0.997 269 D CA 1.812 55.812 54.000 0.001 0.000 0.840 269 D CB -0.244 40.554 40.800 -0.003 0.000 0.947 269 D HN 0.380 nan 8.370 nan 0.000 0.452 270 A N 0.285 123.106 122.820 0.002 0.000 1.898 270 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 270 A C 2.287 179.871 177.584 -0.001 0.000 1.181 270 A CA 1.240 53.277 52.037 -0.000 0.000 0.620 270 A CB -0.445 18.556 19.000 0.001 0.000 0.819 270 A HN 0.142 nan 8.150 nan 0.000 0.442 271 M N -0.262 119.339 119.600 0.001 0.000 2.077 271 M HA -0.042 4.438 4.480 -0.000 0.000 0.261 271 M C 2.175 178.475 176.300 -0.000 0.000 1.070 271 M CA 1.857 57.158 55.300 0.001 0.000 1.125 271 M CB -0.519 32.083 32.600 0.003 0.000 1.339 271 M HN 0.652 nan 8.290 nan 0.000 0.409 272 I N -2.247 118.323 120.570 0.001 0.000 3.001 272 I HA 0.134 4.304 4.170 -0.000 0.000 0.268 272 I C 1.098 177.212 176.117 -0.006 0.000 1.267 272 I CA 0.931 62.230 61.300 -0.001 0.000 1.472 272 I CB -0.838 37.163 38.000 0.001 0.000 1.089 272 I HN 0.523 nan 8.210 nan 0.000 0.468 273 G N 2.102 110.898 108.800 -0.007 0.000 2.137 273 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.237 273 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.237 273 G C 0.285 175.176 174.900 -0.013 0.000 1.002 273 G CA 0.451 45.545 45.100 -0.010 0.000 0.702 273 G HN 0.707 nan 8.290 nan 0.000 0.515 274 K N 0.000 120.393 120.400 -0.012 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 274 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543