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 3c9w_1_B DATA FIRST_RESID 6 DATA SEQUENCE AAGPEMVRGQ VFDVGPRYTN LSYIGEGAYG MVCSAYDNLN KVRVAIKKIS DATA SEQUENCE PFEHQTYCQR TLREIKILLR FRHENIIGIN DIIRAPTIEQ MKDVYIVQDL DATA SEQUENCE METDLYKLLK TQHLSNDHIC YFLYQILRGL KYIHSANVLH RDLKPSNLLL DATA SEQUENCE NTTCDLKICD FGLARVADPX XXXXXXXXXX XXTRWYRAPE IMLNSKGYTK DATA SEQUENCE SIDIWSVGCI LAEMLSNRPI FPGKHYLDQL NHILGILGSP SQEDLNCIIN DATA SEQUENCE LKARNYLLSL PHKNKVPWNR LFPNADSKAL DLLDKMLTFN PHKRIEVEQA DATA SEQUENCE LAHPYLEQYY DPSDEPIAEA PFKFDMELDD LPKEKLKELI FEETARFQP 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.596 177.584 0.021 0.000 1.274 6 A CA 0.000 52.050 52.037 0.022 0.000 0.836 6 A CB 0.000 19.017 19.000 0.029 0.000 0.831 7 A N 1.181 124.013 122.820 0.021 0.000 1.898 7 A HA 0.478 4.797 4.320 -0.000 0.000 0.216 7 A C 1.374 178.972 177.584 0.023 0.000 1.181 7 A CA 2.455 54.504 52.037 0.020 0.000 0.620 7 A CB -0.400 18.611 19.000 0.018 0.000 0.819 7 A HN 2.331 nan 8.150 nan 0.000 0.442 8 G N -1.482 107.335 108.800 0.028 0.000 3.166 8 G HA2 0.540 4.500 3.960 -0.000 0.000 0.267 8 G HA3 0.540 4.500 3.960 -0.000 0.000 0.267 8 G C -2.907 172.016 174.900 0.040 0.000 1.256 8 G CA -0.623 44.497 45.100 0.033 0.000 0.859 8 G HN 0.135 nan 8.290 nan 0.000 0.590 9 P HA 0.330 nan 4.420 nan 0.000 0.279 9 P C -0.425 176.918 177.300 0.070 0.000 1.239 9 P CA -0.234 62.900 63.100 0.056 0.000 0.789 9 P CB 1.685 33.423 31.700 0.063 0.000 0.933 10 E N 1.944 122.192 120.200 0.079 0.000 2.436 10 E HA 0.149 4.499 4.350 -0.000 0.000 0.262 10 E C -0.450 176.227 176.600 0.128 0.000 1.063 10 E CA 0.446 56.902 56.400 0.093 0.000 0.944 10 E CB 0.270 30.030 29.700 0.101 0.000 0.950 10 E HN 0.315 nan 8.360 nan 0.000 0.444 11 M N 4.124 123.789 119.600 0.108 0.000 2.206 11 M HA 0.278 4.758 4.480 -0.000 0.000 0.272 11 M C -2.023 174.330 176.300 0.088 0.000 1.012 11 M CA -0.733 54.638 55.300 0.120 0.000 0.986 11 M CB 1.611 34.264 32.600 0.088 0.000 1.740 11 M HN 0.313 nan 8.290 nan 0.000 0.472 12 V N 5.431 125.411 119.914 0.110 0.000 2.448 12 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 12 V C 0.379 176.518 176.094 0.075 0.000 1.025 12 V CA -0.650 61.684 62.300 0.056 0.000 0.859 12 V CB 1.803 33.607 31.823 -0.032 0.000 0.988 12 V HN 0.901 nan 8.190 nan 0.000 0.431 13 R N 3.881 124.384 120.500 0.004 0.000 3.038 13 R HA -0.258 4.082 4.340 -0.000 0.000 0.242 13 R C 1.368 177.673 176.300 0.008 0.000 0.866 13 R CA 0.749 56.819 56.100 -0.051 0.000 0.601 13 R CB -1.438 28.746 30.300 -0.192 0.000 1.107 13 R HN 1.552 nan 8.270 nan 0.000 0.492 14 G N -0.371 108.444 108.800 0.024 0.000 2.480 14 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.246 14 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.246 14 G C 0.188 175.135 174.900 0.078 0.000 1.073 14 G CA 0.887 46.011 45.100 0.041 0.000 0.643 14 G HN 0.504 nan 8.290 nan 0.000 0.525 15 Q N 0.511 120.379 119.800 0.114 0.000 2.261 15 Q HA 0.597 4.937 4.340 -0.000 0.000 0.252 15 Q C 0.360 176.491 176.000 0.218 0.000 0.915 15 Q CA -0.128 55.775 55.803 0.166 0.000 0.915 15 Q CB 1.632 30.497 28.738 0.212 0.000 1.204 15 Q HN 0.858 nan 8.270 nan 0.000 0.421 16 V N 5.969 126.001 119.914 0.197 0.000 2.479 16 V HA 0.280 4.400 4.120 -0.000 0.000 0.281 16 V C -1.037 175.241 176.094 0.306 0.000 1.031 16 V CA 0.284 62.710 62.300 0.210 0.000 1.038 16 V CB -0.169 31.741 31.823 0.146 0.000 0.981 16 V HN 0.788 nan 8.190 nan 0.000 0.478 17 F N 5.658 125.692 119.950 0.141 0.000 2.531 17 F HA 0.419 4.946 4.527 -0.000 0.000 0.333 17 F C 0.130 175.893 175.800 -0.061 0.000 1.292 17 F CA -0.892 57.194 58.000 0.143 0.000 1.184 17 F CB 0.816 39.876 39.000 0.100 0.000 1.426 17 F HN 0.626 nan 8.300 nan 0.000 0.559 18 D N 2.812 123.157 120.400 -0.092 0.000 2.483 18 D HA 0.168 4.808 4.640 -0.000 0.000 0.220 18 D C 0.205 176.213 176.300 -0.486 0.000 1.173 18 D CA 0.176 54.086 54.000 -0.149 0.000 0.964 18 D CB 0.622 41.436 40.800 0.023 0.000 1.046 18 D HN 0.214 nan 8.370 nan 0.000 0.517 19 V N 1.930 121.650 119.914 -0.323 0.000 2.852 19 V HA 0.629 4.749 4.120 -0.000 0.000 0.359 19 V C 1.152 177.258 176.094 0.020 0.000 1.244 19 V CA -0.174 61.973 62.300 -0.255 0.000 1.371 19 V CB -0.277 31.453 31.823 -0.154 0.000 1.491 19 V HN 0.521 nan 8.190 nan 0.000 0.603 20 G N 3.195 111.988 108.800 -0.013 0.000 2.681 20 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.320 20 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.320 20 G C -0.812 174.101 174.900 0.022 0.000 1.339 20 G CA 0.321 45.430 45.100 0.015 0.000 0.916 20 G HN 0.525 nan 8.290 nan 0.000 0.559 21 P HA 0.026 nan 4.420 nan 0.000 0.236 21 P C 1.564 178.835 177.300 -0.048 0.000 1.177 21 P CA 0.977 64.073 63.100 -0.006 0.000 0.773 21 P CB 0.054 31.749 31.700 -0.009 0.000 0.878 22 R N -0.330 120.094 120.500 -0.127 0.000 2.073 22 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 22 R C 0.152 176.196 176.300 -0.427 0.000 1.134 22 R CA 1.188 57.082 56.100 -0.343 0.000 0.952 22 R CB -0.278 29.685 30.300 -0.561 0.000 0.850 22 R HN 0.134 nan 8.270 nan 0.000 0.433 23 Y N 0.488 120.790 120.300 0.004 0.000 2.331 23 Y HA 0.307 4.857 4.550 -0.000 0.000 0.338 23 Y C 0.135 176.066 175.900 0.050 0.000 0.976 23 Y CA -0.679 57.434 58.100 0.022 0.000 1.137 23 Y CB 1.944 40.408 38.460 0.006 0.000 1.172 23 Y HN 0.043 nan 8.280 nan 0.000 0.478 24 T N -1.428 113.260 114.554 0.224 0.000 2.804 24 T HA 0.359 4.709 4.350 -0.000 0.000 0.290 24 T C -0.107 174.686 174.700 0.155 0.000 1.099 24 T CA -1.309 60.885 62.100 0.158 0.000 1.011 24 T CB 1.574 70.511 68.868 0.115 0.000 1.291 24 T HN 0.755 nan 8.240 nan 0.000 0.523 25 N N 0.329 119.081 118.700 0.087 0.000 2.726 25 N HA -0.127 4.613 4.740 -0.000 0.000 0.253 25 N C -0.792 174.745 175.510 0.044 0.000 1.059 25 N CA -0.130 52.951 53.050 0.053 0.000 0.701 25 N CB -0.910 37.602 38.487 0.041 0.000 0.899 25 N HN 0.574 nan 8.380 nan 0.000 0.548 26 L N 0.989 122.223 121.223 0.019 0.000 2.426 26 L HA 0.279 4.619 4.340 -0.000 0.000 0.271 26 L C 0.835 177.671 176.870 -0.056 0.000 1.169 26 L CA 0.283 55.098 54.840 -0.042 0.000 0.836 26 L CB 1.451 43.458 42.059 -0.087 0.000 1.112 26 L HN 0.254 nan 8.230 nan 0.000 0.465 27 S N 2.392 118.040 115.700 -0.087 0.000 2.649 27 S HA 0.245 4.715 4.470 -0.000 0.000 0.274 27 S C -0.846 173.719 174.600 -0.057 0.000 1.176 27 S CA -0.663 57.511 58.200 -0.043 0.000 0.988 27 S CB 0.600 63.792 63.200 -0.014 0.000 1.071 27 S HN 0.404 nan 8.310 nan 0.000 0.478 28 Y N 5.090 125.304 120.300 -0.144 0.000 2.903 28 Y HA 0.154 4.704 4.550 -0.000 0.000 0.338 28 Y C 0.877 176.717 175.900 -0.100 0.000 1.265 28 Y CA 1.119 59.134 58.100 -0.142 0.000 1.532 28 Y CB 0.317 38.717 38.460 -0.099 0.000 1.293 28 Y HN 0.764 nan 8.280 nan 0.000 0.609 29 I N 2.635 122.833 120.570 -0.620 0.000 4.033 29 I HA 0.333 4.502 4.170 -0.000 0.000 0.296 29 I C 0.863 176.654 176.117 -0.543 0.000 1.210 29 I CA 0.470 61.527 61.300 -0.405 0.000 1.341 29 I CB 0.860 38.703 38.000 -0.262 0.000 1.369 29 I HN 0.723 nan 8.210 nan 0.000 0.453 30 G N 0.451 108.686 108.800 -0.941 0.000 2.523 30 G HA2 0.438 4.398 3.960 -0.000 0.000 0.291 30 G HA3 0.438 4.398 3.960 -0.000 0.000 0.291 30 G C -1.733 172.910 174.900 -0.429 0.000 1.450 30 G CA -0.326 44.453 45.100 -0.535 0.000 0.790 30 G HN -0.014 nan 8.290 nan 0.000 0.496 31 E N -1.511 118.638 120.200 -0.085 0.000 2.476 31 E HA 0.738 5.088 4.350 -0.000 0.000 0.246 31 E C -0.304 176.239 176.600 -0.095 0.000 0.872 31 E CA -0.745 55.639 56.400 -0.026 0.000 0.867 31 E CB 2.283 32.068 29.700 0.143 0.000 1.533 31 E HN 1.639 nan 8.360 nan 0.000 0.399 32 G N 0.022 108.756 108.800 -0.111 0.000 2.927 32 G HA2 0.420 4.380 3.960 -0.000 0.000 0.233 32 G HA3 0.420 4.380 3.960 -0.000 0.000 0.233 32 G C 0.248 175.009 174.900 -0.232 0.000 3.757 32 G CA 0.174 45.172 45.100 -0.169 0.000 0.546 32 G HN 1.072 nan 8.290 nan 0.000 0.384 33 A N 0.587 123.340 122.820 -0.112 0.000 1.282 33 A HA -0.307 4.013 4.320 -0.000 0.000 0.224 33 A C 1.611 179.185 177.584 -0.017 0.000 0.457 33 A CA 2.770 54.776 52.037 -0.052 0.000 1.095 33 A CB -1.713 17.273 19.000 -0.023 0.000 1.470 33 A HN 2.139 nan 8.150 nan 0.000 0.723 34 Y N -1.784 118.343 120.300 -0.289 0.000 2.576 34 Y HA 0.557 5.107 4.550 -0.000 0.000 0.282 34 Y C 1.642 177.426 175.900 -0.193 0.000 1.139 34 Y CA 0.084 58.017 58.100 -0.279 0.000 1.265 34 Y CB -1.018 37.172 38.460 -0.450 0.000 1.376 34 Y HN 0.951 nan 8.280 nan 0.000 0.511 35 G N 3.406 111.848 108.800 -0.596 0.000 2.690 35 G HA2 0.300 4.260 3.960 -0.000 0.000 0.294 35 G HA3 0.300 4.260 3.960 -0.000 0.000 0.294 35 G C -0.392 174.378 174.900 -0.215 0.000 0.793 35 G CA -0.439 44.418 45.100 -0.405 0.000 1.818 35 G HN 0.393 nan 8.290 nan 0.000 0.515 36 M N 3.461 123.023 119.600 -0.063 0.000 2.216 36 M HA 0.528 5.008 4.480 -0.000 0.000 0.356 36 M C -0.969 175.362 176.300 0.052 0.000 1.205 36 M CA -0.405 54.900 55.300 0.009 0.000 1.122 36 M CB 1.359 34.067 32.600 0.180 0.000 1.571 36 M HN 0.059 nan 8.290 nan 0.000 0.464 37 V N 5.056 124.889 119.914 -0.135 0.000 2.459 37 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 37 V C -0.487 175.428 176.094 -0.298 0.000 1.029 37 V CA -0.678 61.544 62.300 -0.130 0.000 0.874 37 V CB 1.204 32.924 31.823 -0.173 0.000 0.985 37 V HN 1.029 nan 8.190 nan 0.000 0.438 38 C N 2.879 122.026 119.300 -0.254 0.000 2.667 38 C HA 0.748 5.208 4.460 -0.000 0.000 0.323 38 C C 0.692 175.570 174.990 -0.187 0.000 1.214 38 C CA -0.718 58.085 59.018 -0.357 0.000 1.721 38 C CB 2.022 29.356 27.740 -0.677 0.000 2.275 38 C HN 0.978 nan 8.230 nan 0.000 0.491 39 S N 1.344 116.958 115.700 -0.144 0.000 2.610 39 S HA 0.854 5.324 4.470 -0.000 0.000 0.273 39 S C -0.455 174.122 174.600 -0.039 0.000 1.274 39 S CA -0.148 58.011 58.200 -0.068 0.000 1.023 39 S CB 1.271 64.450 63.200 -0.035 0.000 0.962 39 S HN 1.481 nan 8.310 nan 0.000 0.523 40 A N 0.997 123.831 122.820 0.023 0.000 2.599 40 A HA 0.647 4.967 4.320 -0.000 0.000 0.290 40 A C -2.007 175.691 177.584 0.189 0.000 1.101 40 A CA -0.783 51.311 52.037 0.095 0.000 0.674 40 A CB 0.795 19.845 19.000 0.084 0.000 1.277 40 A HN 0.989 nan 8.150 nan 0.000 0.419 41 Y N 1.214 121.576 120.300 0.103 0.000 2.331 41 Y HA 0.478 5.028 4.550 -0.000 0.000 0.338 41 Y C -0.292 175.700 175.900 0.153 0.000 0.976 41 Y CA -0.634 57.526 58.100 0.099 0.000 1.137 41 Y CB 1.215 39.705 38.460 0.051 0.000 1.172 41 Y HN 0.689 nan 8.280 nan 0.000 0.478 42 D N 4.905 125.123 120.400 -0.303 0.000 2.336 42 D HA 0.037 4.677 4.640 -0.000 0.000 0.249 42 D C 0.347 176.325 176.300 -0.537 0.000 1.213 42 D CA 0.373 54.205 54.000 -0.280 0.000 0.870 42 D CB 0.589 41.319 40.800 -0.117 0.000 1.076 42 D HN 0.718 nan 8.370 nan 0.000 0.483 43 N N 3.403 121.924 118.700 -0.299 0.000 2.270 43 N HA -0.113 4.627 4.740 -0.000 0.000 0.181 43 N C 1.613 177.043 175.510 -0.133 0.000 1.016 43 N CA 0.298 53.282 53.050 -0.111 0.000 0.870 43 N CB 0.300 38.799 38.487 0.020 0.000 0.979 43 N HN 0.420 nan 8.380 nan 0.000 0.431 44 L N 1.755 122.861 121.223 -0.195 0.000 1.988 44 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 44 L C 1.274 178.079 176.870 -0.109 0.000 1.071 44 L CA 1.685 56.445 54.840 -0.132 0.000 0.744 44 L CB -0.379 41.596 42.059 -0.140 0.000 0.893 44 L HN 0.005 nan 8.230 nan 0.000 0.433 45 N N -0.332 118.286 118.700 -0.136 0.000 2.336 45 N HA -0.034 4.706 4.740 -0.000 0.000 0.189 45 N C 0.351 175.781 175.510 -0.134 0.000 1.113 45 N CA 0.204 53.195 53.050 -0.098 0.000 0.858 45 N CB 0.432 38.885 38.487 -0.057 0.000 0.970 45 N HN 0.141 nan 8.380 nan 0.000 0.471 46 K N -1.400 118.856 120.400 -0.240 0.000 3.472 46 K HA -0.121 4.199 4.320 -0.000 0.000 0.315 46 K C -0.420 175.998 176.600 -0.303 0.000 1.320 46 K CA 0.525 56.672 56.287 -0.233 0.000 0.962 46 K CB -1.802 30.694 32.500 -0.006 0.000 1.251 46 K HN 0.071 nan 8.250 nan 0.000 0.443 47 V N -0.358 119.347 119.914 -0.349 0.000 3.211 47 V HA 0.476 4.596 4.120 -0.000 0.000 0.319 47 V C 0.923 176.859 176.094 -0.262 0.000 1.096 47 V CA -0.985 61.202 62.300 -0.188 0.000 1.029 47 V CB 1.829 33.609 31.823 -0.073 0.000 1.137 47 V HN 0.071 nan 8.190 nan 0.000 0.453 48 R N 0.266 120.758 120.500 -0.012 0.000 2.486 48 R HA 0.747 5.086 4.340 -0.000 0.000 0.286 48 R C -0.952 175.360 176.300 0.020 0.000 0.999 48 R CA -0.302 55.833 56.100 0.059 0.000 0.993 48 R CB 1.831 32.209 30.300 0.130 0.000 1.084 48 R HN 0.737 nan 8.270 nan 0.000 0.487 49 V N -1.412 118.516 119.914 0.023 0.000 3.160 49 V HA 0.839 4.959 4.120 -0.000 0.000 0.310 49 V C -0.733 175.339 176.094 -0.035 0.000 1.181 49 V CA -1.283 61.010 62.300 -0.011 0.000 1.047 49 V CB 1.854 33.662 31.823 -0.025 0.000 1.068 49 V HN 0.828 nan 8.190 nan 0.000 0.441 50 A N 2.019 124.807 122.820 -0.053 0.000 2.301 50 A HA 0.896 5.216 4.320 -0.000 0.000 0.312 50 A C -0.529 177.009 177.584 -0.076 0.000 1.182 50 A CA -0.599 51.401 52.037 -0.062 0.000 0.826 50 A CB 0.284 19.251 19.000 -0.056 0.000 1.134 50 A HN 0.864 nan 8.150 nan 0.000 0.501 51 I N 2.043 122.591 120.570 -0.035 0.000 2.436 51 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 51 I C 0.013 176.242 176.117 0.187 0.000 1.010 51 I CA -0.463 60.862 61.300 0.042 0.000 1.098 51 I CB 2.002 40.064 38.000 0.103 0.000 1.266 51 I HN 0.631 nan 8.210 nan 0.000 0.434 52 K N 7.015 127.472 120.400 0.095 0.000 2.240 52 K HA 0.340 4.660 4.320 -0.000 0.000 0.271 52 K C -0.708 175.898 176.600 0.011 0.000 1.018 52 K CA -0.665 55.657 56.287 0.058 0.000 0.874 52 K CB 1.281 33.759 32.500 -0.037 0.000 1.098 52 K HN 0.511 nan 8.250 nan 0.000 0.458 53 K N 6.249 126.644 120.400 -0.008 0.000 2.211 53 K HA 0.271 4.591 4.320 -0.000 0.000 0.275 53 K C -0.629 175.826 176.600 -0.242 0.000 1.024 53 K CA -0.601 55.489 56.287 -0.327 0.000 0.887 53 K CB 0.475 32.674 32.500 -0.503 0.000 1.084 53 K HN 0.642 nan 8.250 nan 0.000 0.463 54 I N 0.092 120.487 120.570 -0.291 0.000 2.647 54 I HA 0.386 4.556 4.170 -0.000 0.000 0.295 54 I C -0.888 175.098 176.117 -0.218 0.000 1.078 54 I CA -0.574 60.649 61.300 -0.128 0.000 1.048 54 I CB 2.535 40.548 38.000 0.022 0.000 1.239 54 I HN 0.274 nan 8.210 nan 0.000 0.421 55 S N 5.296 120.909 115.700 -0.145 0.000 2.252 55 S HA 0.412 4.882 4.470 -0.000 0.000 0.187 55 S C -2.067 172.358 174.600 -0.292 0.000 1.587 55 S CA -0.719 57.362 58.200 -0.198 0.000 1.215 55 S CB 0.670 63.842 63.200 -0.047 0.000 1.085 55 S HN 0.715 nan 8.310 nan 0.000 0.466 56 P HA 0.230 nan 4.420 nan 0.000 0.257 56 P C 0.554 177.734 177.300 -0.200 0.000 1.241 56 P CA 0.016 62.824 63.100 -0.487 0.000 0.816 56 P CB -0.056 31.268 31.700 -0.626 0.000 1.150 57 F N 1.089 121.064 119.950 0.042 0.000 2.699 57 F HA 0.021 4.548 4.527 0.000 0.000 0.298 57 F C 1.847 177.603 175.800 -0.073 0.000 1.154 57 F CA 0.758 58.751 58.000 -0.011 0.000 1.457 57 F CB -0.670 38.313 39.000 -0.028 0.000 1.106 57 F HN -0.090 nan 8.300 nan 0.000 0.585 58 E N -0.890 119.320 120.200 0.018 0.000 2.474 58 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 58 E C -0.087 176.029 176.600 -0.807 0.000 1.039 58 E CA 0.359 56.544 56.400 -0.359 0.000 0.881 58 E CB -0.229 29.211 29.700 -0.434 0.000 0.970 58 E HN 0.398 nan 8.360 nan 0.000 0.486 59 H N 0.304 119.297 119.070 -0.128 0.000 3.018 59 H HA 0.189 4.745 4.556 -0.000 0.000 0.334 59 H C 0.669 175.846 175.328 -0.251 0.000 0.983 59 H CA -0.341 55.516 56.048 -0.319 0.000 1.363 59 H CB 1.671 30.947 29.762 -0.810 0.000 1.668 59 H HN -0.059 nan 8.280 nan 0.000 0.513 60 Q N 1.804 121.545 119.800 -0.097 0.000 2.062 60 Q HA -0.160 4.180 4.340 -0.000 0.000 0.209 60 Q C 0.974 176.946 176.000 -0.046 0.000 0.996 60 Q CA 2.599 58.370 55.803 -0.054 0.000 0.859 60 Q CB 0.163 28.873 28.738 -0.047 0.000 0.920 60 Q HN 0.634 nan 8.270 nan 0.000 0.415 61 T N 0.108 114.607 114.554 -0.091 0.000 2.720 61 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 61 T C 1.582 176.300 174.700 0.031 0.000 1.037 61 T CA 1.630 63.703 62.100 -0.045 0.000 1.144 61 T CB -0.535 68.287 68.868 -0.076 0.000 0.864 61 T HN 0.461 nan 8.240 nan 0.000 0.444 62 Y N 0.261 120.469 120.300 -0.153 0.000 2.224 62 Y HA -0.195 4.355 4.550 -0.000 0.000 0.289 62 Y C 3.118 178.863 175.900 -0.257 0.000 1.146 62 Y CA 0.134 58.021 58.100 -0.355 0.000 1.182 62 Y CB -0.528 37.566 38.460 -0.610 0.000 0.983 62 Y HN 0.268 nan 8.280 nan 0.000 0.524 63 C N 0.052 119.352 119.300 0.000 0.000 2.432 63 C HA -0.202 4.258 4.460 -0.000 0.000 0.277 63 C C 2.680 177.690 174.990 0.033 0.000 1.249 63 C CA 1.066 60.085 59.018 0.003 0.000 1.725 63 C CB -1.027 26.747 27.740 0.057 0.000 2.028 63 C HN 0.562 nan 8.230 nan 0.000 0.477 64 Q N 0.366 120.191 119.800 0.043 0.000 2.061 64 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 64 Q C 2.459 178.508 176.000 0.082 0.000 0.984 64 Q CA 1.816 57.656 55.803 0.063 0.000 0.846 64 Q CB -0.267 28.509 28.738 0.063 0.000 0.902 64 Q HN 0.728 nan 8.270 nan 0.000 0.421 65 R N -0.491 120.055 120.500 0.077 0.000 2.240 65 R HA 0.032 4.372 4.340 -0.000 0.000 0.203 65 R C 1.529 177.877 176.300 0.081 0.000 1.011 65 R CA 1.337 57.490 56.100 0.088 0.000 1.007 65 R CB -0.225 30.133 30.300 0.096 0.000 0.911 65 R HN 0.037 nan 8.270 nan 0.000 0.468 66 T N 1.989 116.575 114.554 0.053 0.000 2.812 66 T HA 0.011 4.361 4.350 -0.000 0.000 0.264 66 T C 1.821 176.556 174.700 0.058 0.000 1.042 66 T CA 0.758 62.880 62.100 0.036 0.000 1.140 66 T CB -0.085 68.757 68.868 -0.043 0.000 0.870 66 T HN 0.128 nan 8.240 nan 0.000 0.445 67 L N 0.534 121.800 121.223 0.071 0.000 2.046 67 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 67 L C 2.795 179.732 176.870 0.112 0.000 1.077 67 L CA 1.571 56.462 54.840 0.085 0.000 0.747 67 L CB -0.275 41.826 42.059 0.070 0.000 0.896 67 L HN 0.190 nan 8.230 nan 0.000 0.432 68 R N -0.168 120.419 120.500 0.144 0.000 2.062 68 R HA -0.245 4.095 4.340 -0.000 0.000 0.231 68 R C 2.204 178.578 176.300 0.123 0.000 1.136 68 R CA 1.879 58.109 56.100 0.217 0.000 0.948 68 R CB -0.154 30.272 30.300 0.210 0.000 0.845 68 R HN 0.381 nan 8.270 nan 0.000 0.430 69 E N 0.447 120.698 120.200 0.084 0.000 2.070 69 E HA -0.230 4.119 4.350 -0.000 0.000 0.197 69 E C 1.825 178.429 176.600 0.006 0.000 1.004 69 E CA 1.812 58.242 56.400 0.050 0.000 0.805 69 E CB -0.138 29.605 29.700 0.073 0.000 0.744 69 E HN 0.331 nan 8.360 nan 0.000 0.451 70 I N 0.579 121.174 120.570 0.042 0.000 2.142 70 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 70 I C 2.607 178.758 176.117 0.057 0.000 1.078 70 I CA 1.443 62.773 61.300 0.049 0.000 1.343 70 I CB -0.314 37.731 38.000 0.075 0.000 1.046 70 I HN 0.086 nan 8.210 nan 0.000 0.405 71 K N 0.723 121.179 120.400 0.093 0.000 2.034 71 K HA -0.214 4.106 4.320 -0.000 0.000 0.214 71 K C 2.068 178.748 176.600 0.132 0.000 1.051 71 K CA 1.797 58.171 56.287 0.144 0.000 0.931 71 K CB -0.261 32.380 32.500 0.235 0.000 0.715 71 K HN 0.274 nan 8.250 nan 0.000 0.446 72 I N 0.253 120.816 120.570 -0.013 0.000 2.163 72 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 72 I C 1.993 177.774 176.117 -0.560 0.000 1.081 72 I CA 0.774 61.840 61.300 -0.390 0.000 1.353 72 I CB -0.099 37.480 38.000 -0.702 0.000 1.054 72 I HN 0.088 nan 8.210 nan 0.000 0.407 73 L N 0.161 121.138 121.223 -0.411 0.000 2.217 73 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 73 L C 2.197 179.042 176.870 -0.041 0.000 1.107 73 L CA 1.562 56.221 54.840 -0.302 0.000 0.783 73 L CB -0.673 41.244 42.059 -0.236 0.000 0.919 73 L HN 0.203 nan 8.230 nan 0.000 0.442 74 L N -1.522 119.715 121.223 0.024 0.000 2.201 74 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 74 L C 2.291 179.242 176.870 0.134 0.000 1.105 74 L CA 0.622 55.529 54.840 0.111 0.000 0.775 74 L CB -0.317 41.818 42.059 0.128 0.000 0.913 74 L HN 0.171 nan 8.230 nan 0.000 0.440 75 R N -1.023 119.574 120.500 0.163 0.000 2.223 75 R HA 0.095 4.435 4.340 -0.000 0.000 0.198 75 R C 0.022 176.615 176.300 0.488 0.000 0.984 75 R CA 0.175 56.444 56.100 0.281 0.000 1.018 75 R CB -0.152 30.363 30.300 0.359 0.000 0.945 75 R HN -0.048 nan 8.270 nan 0.000 0.479 76 F N 1.211 121.276 119.950 0.193 0.000 2.438 76 F HA 0.365 4.892 4.527 -0.000 0.000 0.356 76 F C 0.648 176.521 175.800 0.122 0.000 1.099 76 F CA -0.953 57.181 58.000 0.223 0.000 1.185 76 F CB 0.557 39.604 39.000 0.078 0.000 1.115 76 F HN -0.200 nan 8.300 nan 0.000 0.526 77 R N 3.593 124.249 120.500 0.260 0.000 2.468 77 R HA 0.432 4.772 4.340 -0.000 0.000 0.302 77 R C -1.931 174.243 176.300 -0.210 0.000 1.041 77 R CA -0.567 55.565 56.100 0.053 0.000 0.899 77 R CB 0.845 31.196 30.300 0.085 0.000 1.167 77 R HN 0.896 nan 8.270 nan 0.000 0.483 78 H N 1.435 120.289 119.070 -0.359 0.000 3.112 78 H HA 0.120 4.676 4.556 -0.000 0.000 0.347 78 H C -0.243 174.931 175.328 -0.258 0.000 1.188 78 H CA -0.452 55.290 56.048 -0.510 0.000 1.240 78 H CB 1.665 30.807 29.762 -1.034 0.000 1.920 78 H HN 0.566 nan 8.280 nan 0.000 0.535 79 E N 1.823 121.739 120.200 -0.473 0.000 2.204 79 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 79 E C 0.267 176.859 176.600 -0.012 0.000 0.990 79 E CA 1.424 57.701 56.400 -0.205 0.000 0.821 79 E CB 0.026 29.576 29.700 -0.250 0.000 0.750 79 E HN 0.540 nan 8.360 nan 0.000 0.477 80 N N -0.182 118.647 118.700 0.216 0.000 2.279 80 N HA 0.255 4.995 4.740 -0.000 0.000 0.226 80 N C -0.840 174.731 175.510 0.100 0.000 1.126 80 N CA 0.001 53.131 53.050 0.132 0.000 0.846 80 N CB 0.676 39.214 38.487 0.084 0.000 1.050 80 N HN 0.036 nan 8.380 nan 0.000 0.502 81 I N 0.773 121.413 120.570 0.118 0.000 2.478 81 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 81 I C -0.496 175.679 176.117 0.096 0.000 1.042 81 I CA -1.159 60.219 61.300 0.131 0.000 1.067 81 I CB 1.857 39.935 38.000 0.129 0.000 1.233 81 I HN -0.037 nan 8.210 nan 0.000 0.431 82 I N 5.464 126.101 120.570 0.112 0.000 2.906 82 I HA 0.094 4.263 4.170 -0.000 0.000 0.302 82 I C 0.938 177.084 176.117 0.049 0.000 1.220 82 I CA 1.043 62.385 61.300 0.070 0.000 1.441 82 I CB 0.261 38.310 38.000 0.080 0.000 1.336 82 I HN 0.654 nan 8.210 nan 0.000 0.565 83 G N 7.196 116.016 108.800 0.033 0.000 2.531 83 G HA2 0.594 4.554 3.960 -0.000 0.000 0.313 83 G HA3 0.594 4.554 3.960 -0.000 0.000 0.313 83 G C -0.678 174.234 174.900 0.020 0.000 1.238 83 G CA -0.782 44.338 45.100 0.033 0.000 0.994 83 G HN 0.609 nan 8.290 nan 0.000 0.493 84 I N 1.217 121.807 120.570 0.034 0.000 2.355 84 I HA 0.172 4.342 4.170 -0.000 0.000 0.288 84 I C 0.177 176.311 176.117 0.028 0.000 0.999 84 I CA -0.759 60.543 61.300 0.002 0.000 1.163 84 I CB 1.959 39.959 38.000 -0.001 0.000 1.316 84 I HN 0.372 nan 8.210 nan 0.000 0.454 85 N N 3.291 121.973 118.700 -0.031 0.000 2.333 85 N HA 0.014 4.754 4.740 -0.000 0.000 0.178 85 N C -0.077 175.402 175.510 -0.052 0.000 1.018 85 N CA 0.765 53.828 53.050 0.021 0.000 0.882 85 N CB 0.121 38.621 38.487 0.022 0.000 0.984 85 N HN 0.597 nan 8.380 nan 0.000 0.434 86 D N -1.083 119.080 120.400 -0.395 0.000 2.648 86 D HA 0.408 5.048 4.640 -0.000 0.000 0.244 86 D C -1.587 174.180 176.300 -0.889 0.000 1.244 86 D CA -0.478 53.066 54.000 -0.760 0.000 0.772 86 D CB 1.586 42.318 40.800 -0.114 0.000 1.379 86 D HN -0.186 nan 8.370 nan 0.000 0.428 87 I N 2.431 122.392 120.570 -1.015 0.000 2.478 87 I HA 0.420 4.590 4.170 -0.000 0.000 0.287 87 I C -0.517 175.541 176.117 -0.098 0.000 1.042 87 I CA -0.760 60.297 61.300 -0.404 0.000 1.067 87 I CB 1.859 39.700 38.000 -0.264 0.000 1.233 87 I HN 0.286 nan 8.210 nan 0.000 0.431 88 I N 7.003 127.589 120.570 0.027 0.000 2.321 88 I HA 0.475 4.645 4.170 -0.000 0.000 0.291 88 I C -0.215 176.030 176.117 0.214 0.000 0.998 88 I CA -0.335 61.048 61.300 0.138 0.000 1.227 88 I CB 1.031 39.114 38.000 0.139 0.000 1.368 88 I HN 0.614 nan 8.210 nan 0.000 0.466 89 R N 5.217 125.824 120.500 0.178 0.000 2.692 89 R HA 0.823 5.163 4.340 -0.000 0.000 0.269 89 R C -1.244 175.163 176.300 0.177 0.000 1.030 89 R CA -0.834 55.382 56.100 0.193 0.000 0.882 89 R CB 0.719 31.132 30.300 0.189 0.000 1.250 89 R HN 0.506 nan 8.270 nan 0.000 0.465 90 A N 2.157 125.091 122.820 0.190 0.000 2.520 90 A HA 0.306 4.626 4.320 -0.000 0.000 0.235 90 A C -1.467 176.256 177.584 0.232 0.000 1.065 90 A CA -0.911 51.229 52.037 0.172 0.000 0.764 90 A CB -0.283 18.794 19.000 0.129 0.000 1.002 90 A HN 0.790 nan 8.150 nan 0.000 0.502 91 P HA -0.019 nan 4.420 nan 0.000 0.225 91 P C 0.479 177.988 177.300 0.349 0.000 1.156 91 P CA 1.326 64.542 63.100 0.193 0.000 0.787 91 P CB -0.284 31.483 31.700 0.111 0.000 0.802 92 T N -2.651 112.044 114.554 0.236 0.000 2.824 92 T HA 0.383 4.733 4.350 -0.000 0.000 0.280 92 T C 1.097 175.688 174.700 -0.182 0.000 0.995 92 T CA -0.829 61.327 62.100 0.093 0.000 1.009 92 T CB 1.757 70.623 68.868 -0.002 0.000 0.955 92 T HN -0.141 nan 8.240 nan 0.000 0.452 93 I N 0.850 120.954 120.570 -0.777 0.000 2.454 93 I HA -0.153 4.017 4.170 -0.000 0.000 0.254 93 I C 1.869 177.668 176.117 -0.529 0.000 1.156 93 I CA 1.485 62.115 61.300 -1.117 0.000 1.433 93 I CB 0.037 37.162 38.000 -1.460 0.000 1.082 93 I HN 0.736 nan 8.210 nan 0.000 0.432 94 E N 0.398 120.395 120.200 -0.339 0.000 2.106 94 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 94 E C 2.093 178.598 176.600 -0.159 0.000 0.984 94 E CA 1.064 57.335 56.400 -0.216 0.000 0.806 94 E CB -0.159 29.454 29.700 -0.145 0.000 0.750 94 E HN 0.572 nan 8.360 nan 0.000 0.458 95 Q N -0.340 119.387 119.800 -0.122 0.000 2.331 95 Q HA 0.088 4.428 4.340 -0.000 0.000 0.203 95 Q C 0.597 176.569 176.000 -0.047 0.000 0.944 95 Q CA 0.048 55.818 55.803 -0.055 0.000 0.892 95 Q CB 0.131 28.867 28.738 -0.004 0.000 0.983 95 Q HN 0.318 nan 8.270 nan 0.000 0.482 96 M N 2.361 121.899 119.600 -0.104 0.000 2.435 96 M HA -0.031 4.449 4.480 -0.000 0.000 0.338 96 M C 0.371 176.555 176.300 -0.194 0.000 1.628 96 M CA 0.710 55.954 55.300 -0.092 0.000 1.215 96 M CB 0.131 32.670 32.600 -0.102 0.000 1.905 96 M HN -0.019 nan 8.290 nan 0.000 0.457 97 K N 2.322 122.753 120.400 0.052 0.000 2.502 97 K HA 0.295 4.615 4.320 -0.000 0.000 0.211 97 K C -0.737 176.095 176.600 0.387 0.000 1.259 97 K CA -0.323 56.107 56.287 0.239 0.000 0.983 97 K CB 0.934 33.507 32.500 0.123 0.000 1.054 97 K HN 0.472 nan 8.250 nan 0.000 0.572 98 D N 1.605 122.132 120.400 0.211 0.000 2.646 98 D HA 0.319 4.959 4.640 -0.000 0.000 0.245 98 D C -1.155 175.093 176.300 -0.087 0.000 1.099 98 D CA -0.526 53.441 54.000 -0.054 0.000 0.849 98 D CB 3.222 43.841 40.800 -0.301 0.000 1.448 98 D HN -0.212 nan 8.370 nan 0.000 0.489 99 V N 2.867 122.642 119.914 -0.232 0.000 2.409 99 V HA 0.270 4.390 4.120 -0.000 0.000 0.291 99 V C -1.014 174.863 176.094 -0.361 0.000 1.020 99 V CA -0.715 61.498 62.300 -0.147 0.000 0.848 99 V CB 0.878 32.695 31.823 -0.011 0.000 0.990 99 V HN 0.387 nan 8.190 nan 0.000 0.430 100 Y N 5.008 125.246 120.300 -0.103 0.000 2.353 100 Y HA 0.587 5.137 4.550 -0.000 0.000 0.340 100 Y C 0.265 176.065 175.900 -0.165 0.000 0.972 100 Y CA -0.580 57.412 58.100 -0.179 0.000 1.157 100 Y CB 1.101 39.421 38.460 -0.233 0.000 1.157 100 Y HN 0.450 nan 8.280 nan 0.000 0.495 101 I N 4.547 125.094 120.570 -0.038 0.000 2.321 101 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 101 I C -0.701 175.347 176.117 -0.115 0.000 0.998 101 I CA -0.807 60.436 61.300 -0.094 0.000 1.227 101 I CB 1.005 38.959 38.000 -0.076 0.000 1.368 101 I HN 0.282 nan 8.210 nan 0.000 0.466 102 V N 6.966 126.768 119.914 -0.187 0.000 2.427 102 V HA 0.434 4.554 4.120 -0.000 0.000 0.286 102 V C -0.035 175.980 176.094 -0.132 0.000 1.034 102 V CA -0.460 61.711 62.300 -0.215 0.000 0.893 102 V CB 1.336 32.967 31.823 -0.321 0.000 0.982 102 V HN 0.742 nan 8.190 nan 0.000 0.452 103 Q N 1.520 121.264 119.800 -0.093 0.000 2.615 103 Q HA 0.427 4.767 4.340 -0.000 0.000 0.298 103 Q C -1.537 174.443 176.000 -0.032 0.000 1.023 103 Q CA -1.160 54.614 55.803 -0.048 0.000 0.768 103 Q CB 1.884 30.602 28.738 -0.033 0.000 1.500 103 Q HN 0.616 nan 8.270 nan 0.000 0.441 104 D N 1.397 121.789 120.400 -0.013 0.000 2.488 104 D HA 0.047 4.687 4.640 -0.000 0.000 0.238 104 D C -0.416 175.876 176.300 -0.013 0.000 1.138 104 D CA 0.126 54.122 54.000 -0.007 0.000 0.873 104 D CB 0.706 41.507 40.800 0.001 0.000 1.183 104 D HN 0.182 nan 8.370 nan 0.000 0.458 105 L N 3.334 124.551 121.223 -0.009 0.000 2.360 105 L HA 0.157 4.497 4.340 -0.000 0.000 0.276 105 L C -0.498 176.367 176.870 -0.009 0.000 1.121 105 L CA 0.190 55.022 54.840 -0.012 0.000 0.845 105 L CB 0.429 42.487 42.059 -0.002 0.000 1.143 105 L HN 0.222 nan 8.230 nan 0.000 0.452 106 M N 3.810 123.399 119.600 -0.018 0.000 2.243 106 M HA 0.241 4.721 4.480 -0.000 0.000 0.324 106 M C 0.877 177.165 176.300 -0.020 0.000 1.031 106 M CA -0.497 54.792 55.300 -0.018 0.000 0.949 106 M CB 1.522 34.105 32.600 -0.029 0.000 1.615 106 M HN 0.557 nan 8.290 nan 0.000 0.430 107 E N 1.358 121.552 120.200 -0.011 0.000 2.130 107 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 107 E C 0.602 177.191 176.600 -0.017 0.000 0.998 107 E CA 1.333 57.728 56.400 -0.008 0.000 0.806 107 E CB 0.305 30.007 29.700 0.004 0.000 0.738 107 E HN 0.731 nan 8.360 nan 0.000 0.459 108 T N -1.544 112.991 114.554 -0.030 0.000 2.711 108 T HA 0.350 4.700 4.350 -0.000 0.000 0.302 108 T C -2.078 172.585 174.700 -0.061 0.000 1.373 108 T CA -0.495 61.584 62.100 -0.036 0.000 1.000 108 T CB 1.008 69.859 68.868 -0.028 0.000 1.483 108 T HN 0.107 nan 8.240 nan 0.000 0.499 109 D N 0.330 120.697 120.400 -0.055 0.000 2.450 109 D HA 0.418 5.058 4.640 -0.000 0.000 0.238 109 D C 1.157 177.400 176.300 -0.095 0.000 1.020 109 D CA -0.927 53.024 54.000 -0.083 0.000 1.010 109 D CB 0.628 41.393 40.800 -0.059 0.000 1.342 109 D HN 0.408 nan 8.370 nan 0.000 0.530 110 L N 0.245 121.377 121.223 -0.151 0.000 2.131 110 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 110 L C 1.654 178.496 176.870 -0.047 0.000 1.092 110 L CA 1.234 55.968 54.840 -0.178 0.000 0.759 110 L CB -0.339 41.570 42.059 -0.251 0.000 0.903 110 L HN 0.614 nan 8.230 nan 0.000 0.435 111 Y N 1.010 121.243 120.300 -0.111 0.000 2.089 111 Y HA -0.339 4.211 4.550 -0.000 0.000 0.282 111 Y C 2.630 178.513 175.900 -0.028 0.000 1.139 111 Y CA 2.079 60.148 58.100 -0.051 0.000 1.123 111 Y CB -0.116 38.316 38.460 -0.047 0.000 0.980 111 Y HN -0.014 nan 8.280 nan 0.000 0.493 112 K N 0.020 120.484 120.400 0.106 0.000 2.063 112 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 112 K C 2.116 178.682 176.600 -0.056 0.000 1.048 112 K CA 1.456 57.748 56.287 0.008 0.000 0.928 112 K CB -0.452 32.087 32.500 0.066 0.000 0.713 112 K HN 0.349 nan 8.250 nan 0.000 0.442 113 L N 1.122 122.316 121.223 -0.048 0.000 2.083 113 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 113 L C 1.742 178.585 176.870 -0.044 0.000 1.083 113 L CA 1.656 56.469 54.840 -0.044 0.000 0.752 113 L CB -0.344 41.675 42.059 -0.067 0.000 0.899 113 L HN 0.312 nan 8.230 nan 0.000 0.433 114 L N 0.027 121.204 121.223 -0.077 0.000 2.395 114 L HA -0.124 4.216 4.340 -0.000 0.000 0.218 114 L C 2.021 178.832 176.870 -0.098 0.000 1.130 114 L CA 0.675 55.472 54.840 -0.072 0.000 0.826 114 L CB -0.147 41.868 42.059 -0.074 0.000 0.941 114 L HN 0.356 nan 8.230 nan 0.000 0.451 115 K N -1.099 119.209 120.400 -0.154 0.000 2.446 115 K HA 0.143 4.463 4.320 -0.000 0.000 0.203 115 K C 0.845 177.405 176.600 -0.066 0.000 1.027 115 K CA 0.630 56.834 56.287 -0.138 0.000 1.166 115 K CB 0.219 32.578 32.500 -0.236 0.000 0.869 115 K HN 0.153 nan 8.250 nan 0.000 0.504 116 T N -3.656 110.875 114.554 -0.038 0.000 3.051 116 T HA 0.101 4.451 4.350 -0.000 0.000 0.254 116 T C 0.383 175.093 174.700 0.017 0.000 0.916 116 T CA -0.324 61.771 62.100 -0.008 0.000 0.894 116 T CB 0.267 69.130 68.868 -0.007 0.000 1.251 116 T HN 0.074 nan 8.240 nan 0.000 0.517 117 Q N 0.847 120.661 119.800 0.024 0.000 2.365 117 Q HA 0.437 4.777 4.340 -0.000 0.000 0.269 117 Q C -1.563 174.491 176.000 0.089 0.000 1.061 117 Q CA -0.777 55.060 55.803 0.058 0.000 0.816 117 Q CB 2.320 31.085 28.738 0.044 0.000 1.325 117 Q HN 0.492 nan 8.270 nan 0.000 0.446 118 H N 2.472 121.556 119.070 0.024 0.000 2.800 118 H HA 0.242 4.798 4.556 -0.000 0.000 0.291 118 H C -0.918 174.443 175.328 0.055 0.000 1.076 118 H CA -0.125 55.946 56.048 0.037 0.000 1.452 118 H CB 0.277 30.059 29.762 0.034 0.000 1.461 118 H HN 0.373 nan 8.280 nan 0.000 0.488 119 L N 5.456 126.551 121.223 -0.213 0.000 2.281 119 L HA 0.175 4.515 4.340 -0.000 0.000 0.285 119 L C 0.655 177.471 176.870 -0.091 0.000 1.074 119 L CA -0.708 54.094 54.840 -0.063 0.000 0.817 119 L CB 0.940 43.013 42.059 0.023 0.000 1.168 119 L HN 0.746 nan 8.230 nan 0.000 0.434 120 S N 1.960 117.728 115.700 0.114 0.000 2.576 120 S HA -0.061 4.409 4.470 -0.000 0.000 0.272 120 S C 1.041 175.675 174.600 0.057 0.000 1.352 120 S CA -0.278 57.998 58.200 0.125 0.000 1.021 120 S CB 0.758 64.075 63.200 0.196 0.000 0.887 120 S HN 0.788 nan 8.310 nan 0.000 0.542 121 N N 0.877 119.605 118.700 0.047 0.000 2.205 121 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 121 N C 0.535 176.063 175.510 0.031 0.000 1.015 121 N CA 1.554 54.642 53.050 0.065 0.000 0.862 121 N CB -0.269 38.269 38.487 0.084 0.000 0.986 121 N HN 0.666 nan 8.380 nan 0.000 0.429 122 D N -0.401 119.964 120.400 -0.059 0.000 2.178 122 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 122 D C 1.467 177.644 176.300 -0.204 0.000 0.974 122 D CA 1.146 55.059 54.000 -0.145 0.000 0.841 122 D CB -0.362 40.276 40.800 -0.270 0.000 0.953 122 D HN 0.524 nan 8.370 nan 0.000 0.478 123 H N -0.124 118.867 119.070 -0.131 0.000 2.384 123 H HA 0.161 4.717 4.556 -0.000 0.000 0.300 123 H C 2.248 177.289 175.328 -0.478 0.000 1.057 123 H CA 0.410 56.212 56.048 -0.409 0.000 1.370 123 H CB 0.183 29.673 29.762 -0.453 0.000 1.417 123 H HN 0.022 nan 8.280 nan 0.000 0.527 124 I N -0.096 120.452 120.570 -0.038 0.000 2.118 124 I HA -0.407 3.763 4.170 -0.000 0.000 0.241 124 I C 2.650 178.834 176.117 0.111 0.000 1.070 124 I CA 1.212 62.565 61.300 0.089 0.000 1.327 124 I CB -0.362 37.708 38.000 0.116 0.000 1.034 124 I HN 0.448 nan 8.210 nan 0.000 0.405 125 C N 0.142 119.490 119.300 0.081 0.000 2.432 125 C HA -0.257 4.203 4.460 -0.000 0.000 0.277 125 C C 2.912 177.936 174.990 0.057 0.000 1.249 125 C CA 0.917 59.928 59.018 -0.011 0.000 1.725 125 C CB -0.994 26.655 27.740 -0.152 0.000 2.028 125 C HN 0.580 nan 8.230 nan 0.000 0.477 126 Y N 0.642 120.805 120.300 -0.229 0.000 2.200 126 Y HA -0.019 4.531 4.550 -0.000 0.000 0.290 126 Y C 1.994 177.808 175.900 -0.143 0.000 1.137 126 Y CA 1.615 59.392 58.100 -0.538 0.000 1.163 126 Y CB -0.946 37.121 38.460 -0.655 0.000 0.988 126 Y HN 0.340 nan 8.280 nan 0.000 0.518 127 F N -0.507 119.363 119.950 -0.133 0.000 2.075 127 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 127 F C 2.362 178.074 175.800 -0.147 0.000 1.113 127 F CA 1.214 59.101 58.000 -0.188 0.000 1.218 127 F CB -1.617 37.331 39.000 -0.087 0.000 0.984 127 F HN 0.147 nan 8.300 nan 0.000 0.472 128 L N -0.444 120.867 121.223 0.148 0.000 2.013 128 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 128 L C 2.385 179.279 176.870 0.041 0.000 1.073 128 L CA 1.807 56.697 54.840 0.083 0.000 0.753 128 L CB -1.398 40.751 42.059 0.150 0.000 0.890 128 L HN 0.242 nan 8.230 nan 0.000 0.432 129 Y N 0.344 120.620 120.300 -0.039 0.000 2.102 129 Y HA -0.355 4.195 4.550 -0.000 0.000 0.280 129 Y C 2.575 178.439 175.900 -0.061 0.000 1.178 129 Y CA 2.485 60.568 58.100 -0.029 0.000 1.146 129 Y CB -0.431 38.004 38.460 -0.043 0.000 0.968 129 Y HN 0.429 nan 8.280 nan 0.000 0.504 130 Q N -0.395 119.244 119.800 -0.268 0.000 2.123 130 Q HA -0.106 4.234 4.340 -0.000 0.000 0.199 130 Q C 2.330 178.174 176.000 -0.260 0.000 0.966 130 Q CA 1.728 57.335 55.803 -0.327 0.000 0.845 130 Q CB -0.114 28.459 28.738 -0.275 0.000 0.907 130 Q HN 0.567 nan 8.270 nan 0.000 0.439 131 I N 0.511 120.961 120.570 -0.199 0.000 2.226 131 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 131 I C 2.098 178.089 176.117 -0.211 0.000 1.100 131 I CA 1.116 62.303 61.300 -0.190 0.000 1.374 131 I CB -0.199 37.706 38.000 -0.159 0.000 1.057 131 I HN 0.186 nan 8.210 nan 0.000 0.413 132 L N 0.094 121.192 121.223 -0.208 0.000 2.093 132 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 132 L C 2.775 179.508 176.870 -0.228 0.000 1.085 132 L CA 1.172 55.898 54.840 -0.190 0.000 0.755 132 L CB -0.538 41.446 42.059 -0.124 0.000 0.904 132 L HN 0.219 nan 8.230 nan 0.000 0.435 133 R N 0.235 120.530 120.500 -0.341 0.000 2.081 133 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 133 R C 2.259 178.439 176.300 -0.199 0.000 1.131 133 R CA 1.557 57.492 56.100 -0.275 0.000 0.960 133 R CB -0.450 29.592 30.300 -0.431 0.000 0.856 133 R HN 0.385 nan 8.270 nan 0.000 0.436 134 G N 0.985 109.633 108.800 -0.253 0.000 2.418 134 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 134 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 134 G C 1.269 175.972 174.900 -0.327 0.000 1.158 134 G CA 0.459 45.314 45.100 -0.409 0.000 0.771 134 G HN 0.266 nan 8.290 nan 0.000 0.545 135 L N 0.993 122.049 121.223 -0.278 0.000 2.046 135 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 135 L C 2.688 179.342 176.870 -0.360 0.000 1.077 135 L CA 2.287 56.911 54.840 -0.361 0.000 0.747 135 L CB -0.568 41.268 42.059 -0.371 0.000 0.896 135 L HN 0.287 nan 8.230 nan 0.000 0.432 136 K N -1.636 118.644 120.400 -0.200 0.000 2.044 136 K HA -0.302 4.018 4.320 -0.000 0.000 0.210 136 K C 2.327 178.889 176.600 -0.063 0.000 1.049 136 K CA 2.178 58.418 56.287 -0.077 0.000 0.927 136 K CB -0.558 31.943 32.500 0.001 0.000 0.713 136 K HN 0.416 nan 8.250 nan 0.000 0.443 137 Y N 1.315 121.460 120.300 -0.258 0.000 2.163 137 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 137 Y C 1.912 177.610 175.900 -0.337 0.000 1.136 137 Y CA 1.699 59.620 58.100 -0.298 0.000 1.147 137 Y CB -0.137 38.009 38.460 -0.524 0.000 0.987 137 Y HN 0.022 nan 8.280 nan 0.000 0.509 138 I N -0.311 120.129 120.570 -0.217 0.000 2.127 138 I HA -0.408 3.761 4.170 -0.000 0.000 0.241 138 I C 2.253 178.357 176.117 -0.022 0.000 1.075 138 I CA 2.116 63.324 61.300 -0.155 0.000 1.334 138 I CB -0.634 37.401 38.000 0.059 0.000 1.040 138 I HN 0.333 nan 8.210 nan 0.000 0.405 139 H N -0.348 118.679 119.070 -0.072 0.000 2.423 139 H HA -0.120 4.436 4.556 -0.000 0.000 0.297 139 H C 2.529 177.815 175.328 -0.069 0.000 1.075 139 H CA 1.087 57.108 56.048 -0.044 0.000 1.342 139 H CB 0.051 29.803 29.762 -0.017 0.000 1.395 139 H HN 0.404 nan 8.280 nan 0.000 0.530 140 S N 0.902 116.600 115.700 -0.003 0.000 2.399 140 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 140 S C 2.223 176.773 174.600 -0.084 0.000 1.022 140 S CA 0.722 58.886 58.200 -0.059 0.000 0.983 140 S CB -0.197 62.933 63.200 -0.117 0.000 0.803 140 S HN 0.411 nan 8.310 nan 0.000 0.480 141 A N 1.489 124.213 122.820 -0.161 0.000 2.239 141 A HA 0.180 4.500 4.320 -0.000 0.000 0.209 141 A C 1.071 178.706 177.584 0.086 0.000 1.171 141 A CA 0.533 52.557 52.037 -0.022 0.000 0.768 141 A CB -1.100 17.860 19.000 -0.066 0.000 0.790 141 A HN 0.760 nan 8.150 nan 0.000 0.478 142 N N -1.303 117.425 118.700 0.046 0.000 2.776 142 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 142 N C -0.852 174.661 175.510 0.006 0.000 1.111 142 N CA 0.574 53.647 53.050 0.039 0.000 0.711 142 N CB -0.910 37.613 38.487 0.060 0.000 1.065 142 N HN 0.198 nan 8.380 nan 0.000 0.556 143 V N 1.865 121.801 119.914 0.036 0.000 2.581 143 V HA 0.543 4.663 4.120 -0.000 0.000 0.303 143 V C 0.503 176.683 176.094 0.143 0.000 1.041 143 V CA -0.654 61.654 62.300 0.014 0.000 0.907 143 V CB 2.026 33.872 31.823 0.039 0.000 0.994 143 V HN 0.094 nan 8.190 nan 0.000 0.442 144 L N 3.545 124.815 121.223 0.078 0.000 2.307 144 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 144 L C 1.315 178.250 176.870 0.108 0.000 1.023 144 L CA -0.638 54.283 54.840 0.135 0.000 0.810 144 L CB 1.170 43.271 42.059 0.071 0.000 1.231 144 L HN 0.754 nan 8.230 nan 0.000 0.423 145 H N 3.893 122.988 119.070 0.041 0.000 2.276 145 H HA -0.033 4.523 4.556 -0.000 0.000 0.301 145 H C 0.993 176.258 175.328 -0.106 0.000 1.073 145 H CA 2.092 58.066 56.048 -0.124 0.000 1.311 145 H CB 0.506 30.113 29.762 -0.259 0.000 1.379 145 H HN 0.696 nan 8.280 nan 0.000 0.494 146 R N -1.166 119.410 120.500 0.128 0.000 3.405 146 R HA -0.147 4.193 4.340 -0.000 0.000 0.458 146 R C -0.376 175.984 176.300 0.100 0.000 0.589 146 R CA 1.255 57.395 56.100 0.066 0.000 1.480 146 R CB -1.325 28.965 30.300 -0.017 0.000 2.107 146 R HN 0.321 nan 8.270 nan 0.000 0.379 147 D N 0.726 121.262 120.400 0.227 0.000 2.938 147 D HA 0.267 4.907 4.640 -0.000 0.000 0.369 147 D C -0.630 175.739 176.300 0.115 0.000 1.301 147 D CA -0.183 53.907 54.000 0.150 0.000 0.805 147 D CB 0.244 41.069 40.800 0.041 0.000 1.161 147 D HN 0.105 nan 8.370 nan 0.000 0.474 148 L N 1.696 122.909 121.223 -0.017 0.000 2.416 148 L HA 0.273 4.613 4.340 -0.000 0.000 0.272 148 L C 0.512 177.214 176.870 -0.281 0.000 1.161 148 L CA 0.495 55.164 54.840 -0.284 0.000 0.845 148 L CB 0.412 42.301 42.059 -0.285 0.000 1.119 148 L HN 0.162 nan 8.230 nan 0.000 0.464 149 K N 1.603 121.745 120.400 -0.429 0.000 2.736 149 K HA 0.296 4.616 4.320 -0.000 0.000 0.290 149 K C -2.787 173.528 176.600 -0.474 0.000 1.033 149 K CA -1.316 54.516 56.287 -0.757 0.000 0.852 149 K CB 0.772 32.805 32.500 -0.778 0.000 1.494 149 K HN -0.066 nan 8.250 nan 0.000 0.378 150 P HA -0.203 nan 4.420 nan 0.000 0.219 150 P C 0.987 178.215 177.300 -0.120 0.000 1.146 150 P CA 1.583 64.580 63.100 -0.172 0.000 0.808 150 P CB 0.055 31.747 31.700 -0.013 0.000 0.779 151 S N -1.909 113.711 115.700 -0.133 0.000 2.522 151 S HA 0.001 4.471 4.470 -0.000 0.000 0.227 151 S C 1.479 175.985 174.600 -0.156 0.000 0.986 151 S CA 0.484 58.600 58.200 -0.140 0.000 0.929 151 S CB -1.293 61.754 63.200 -0.255 0.000 0.769 151 S HN 0.212 nan 8.310 nan 0.000 0.529 152 N N 0.694 119.284 118.700 -0.184 0.000 2.383 152 N HA 0.275 5.015 4.740 -0.000 0.000 0.192 152 N C -0.789 174.615 175.510 -0.177 0.000 1.141 152 N CA -0.001 52.950 53.050 -0.165 0.000 0.851 152 N CB 0.094 38.473 38.487 -0.181 0.000 0.976 152 N HN 0.386 nan 8.380 nan 0.000 0.465 153 L N 2.189 123.299 121.223 -0.188 0.000 2.301 153 L HA 0.414 4.754 4.340 -0.000 0.000 0.278 153 L C -0.630 176.129 176.870 -0.185 0.000 1.022 153 L CA -0.435 54.283 54.840 -0.202 0.000 0.854 153 L CB 1.064 42.973 42.059 -0.251 0.000 1.226 153 L HN -0.064 nan 8.230 nan 0.000 0.429 154 L N 4.546 125.683 121.223 -0.143 0.000 2.334 154 L HA 0.570 4.910 4.340 -0.000 0.000 0.277 154 L C -0.381 176.407 176.870 -0.137 0.000 1.075 154 L CA -0.529 54.240 54.840 -0.118 0.000 0.804 154 L CB 1.440 43.457 42.059 -0.071 0.000 1.174 154 L HN 0.465 nan 8.230 nan 0.000 0.438 155 L N 2.675 123.823 121.223 -0.125 0.000 2.386 155 L HA 0.454 4.794 4.340 -0.000 0.000 0.271 155 L C -0.235 176.612 176.870 -0.038 0.000 0.993 155 L CA -0.848 53.929 54.840 -0.106 0.000 0.819 155 L CB 1.850 43.811 42.059 -0.163 0.000 1.294 155 L HN 0.655 nan 8.230 nan 0.000 0.414 156 N N -0.483 118.216 118.700 -0.002 0.000 2.476 156 N HA 0.188 4.928 4.740 -0.000 0.000 0.287 156 N C 0.839 176.374 175.510 0.041 0.000 1.262 156 N CA -0.046 53.015 53.050 0.019 0.000 0.980 156 N CB 0.187 38.690 38.487 0.027 0.000 1.163 156 N HN 0.654 nan 8.380 nan 0.000 0.592 157 T N -4.563 110.017 114.554 0.044 0.000 2.951 157 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 157 T C 1.352 176.099 174.700 0.080 0.000 1.073 157 T CA 1.549 63.680 62.100 0.053 0.000 1.134 157 T CB -1.257 67.636 68.868 0.041 0.000 0.884 157 T HN 0.731 nan 8.240 nan 0.000 0.479 158 T N -1.640 112.969 114.554 0.091 0.000 3.272 158 T HA 0.267 4.617 4.350 -0.000 0.000 0.250 158 T C 1.109 175.928 174.700 0.199 0.000 1.082 158 T CA 0.098 62.271 62.100 0.122 0.000 0.968 158 T CB -1.552 67.377 68.868 0.102 0.000 1.015 158 T HN 0.573 nan 8.240 nan 0.000 0.563 159 C N 1.089 120.516 119.300 0.212 0.000 4.497 159 C HA -0.135 4.325 4.460 -0.000 0.000 0.268 159 C C 0.194 175.343 174.990 0.265 0.000 1.343 159 C CA 0.019 59.242 59.018 0.343 0.000 1.742 159 C CB -2.521 25.500 27.740 0.469 0.000 1.450 159 C HN 0.668 nan 8.230 nan 0.000 0.733 160 D N 0.662 121.153 120.400 0.152 0.000 2.425 160 D HA 0.423 5.063 4.640 -0.000 0.000 0.247 160 D C -0.004 176.288 176.300 -0.013 0.000 1.147 160 D CA 0.375 54.407 54.000 0.053 0.000 0.879 160 D CB 0.808 41.642 40.800 0.057 0.000 1.179 160 D HN 0.605 nan 8.370 nan 0.000 0.456 161 L N 1.967 123.143 121.223 -0.078 0.000 2.322 161 L HA 0.379 4.719 4.340 -0.000 0.000 0.281 161 L C -0.662 176.155 176.870 -0.088 0.000 1.014 161 L CA -0.661 54.105 54.840 -0.123 0.000 0.815 161 L CB 0.923 42.872 42.059 -0.183 0.000 1.247 161 L HN 0.126 nan 8.230 nan 0.000 0.421 162 K N 5.703 126.058 120.400 -0.074 0.000 2.345 162 K HA 0.512 4.832 4.320 -0.000 0.000 0.255 162 K C -1.003 175.580 176.600 -0.030 0.000 0.934 162 K CA -0.568 55.704 56.287 -0.026 0.000 0.801 162 K CB 2.365 34.867 32.500 0.004 0.000 1.137 162 K HN 0.513 nan 8.250 nan 0.000 0.424 163 I N 2.219 122.792 120.570 0.005 0.000 2.529 163 I HA 0.066 4.236 4.170 -0.000 0.000 0.284 163 I C 0.245 176.467 176.117 0.175 0.000 1.082 163 I CA -0.239 61.057 61.300 -0.006 0.000 1.406 163 I CB 0.688 38.657 38.000 -0.051 0.000 1.405 163 I HN 0.605 nan 8.210 nan 0.000 0.548 164 C N 4.825 124.179 119.300 0.091 0.000 2.973 164 C HA 0.537 4.997 4.460 -0.000 0.000 0.329 164 C C -0.655 174.449 174.990 0.189 0.000 1.327 164 C CA -0.268 58.867 59.018 0.194 0.000 1.632 164 C CB 1.275 29.049 27.740 0.058 0.000 2.098 164 C HN 0.964 nan 8.230 nan 0.000 0.469 165 D N 0.747 121.285 120.400 0.230 0.000 4.044 165 D HA -0.183 4.457 4.640 -0.000 0.000 0.242 165 D C -0.688 175.585 176.300 -0.046 0.000 1.076 165 D CA 0.564 54.630 54.000 0.109 0.000 1.171 165 D CB -1.122 39.680 40.800 0.004 0.000 0.866 165 D HN 0.472 nan 8.370 nan 0.000 0.413 166 F N 1.197 121.087 119.950 -0.099 0.000 2.684 166 F HA 0.415 4.942 4.527 -0.000 0.000 0.298 166 F C 2.192 177.880 175.800 -0.186 0.000 1.120 166 F CA 0.105 57.962 58.000 -0.238 0.000 1.332 166 F CB 0.521 39.429 39.000 -0.153 0.000 0.986 166 F HN 0.394 nan 8.300 nan 0.000 0.524 167 G N 0.176 108.968 108.800 -0.013 0.000 2.442 167 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 167 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 167 G C 1.493 176.383 174.900 -0.016 0.000 1.141 167 G CA 0.577 45.685 45.100 0.013 0.000 0.763 167 G HN 0.389 nan 8.290 nan 0.000 0.554 168 L N 0.824 121.986 121.223 -0.102 0.000 2.611 168 L HA 0.353 4.693 4.340 -0.000 0.000 0.229 168 L C 1.458 178.262 176.870 -0.111 0.000 1.137 168 L CA -0.509 54.279 54.840 -0.087 0.000 0.901 168 L CB 0.032 42.036 42.059 -0.091 0.000 1.098 168 L HN 0.198 nan 8.230 nan 0.000 0.456 169 A N 0.865 123.598 122.820 -0.146 0.000 2.409 169 A HA 0.472 4.792 4.320 -0.000 0.000 0.262 169 A C 0.122 177.639 177.584 -0.111 0.000 1.113 169 A CA -0.121 51.836 52.037 -0.134 0.000 0.790 169 A CB 0.317 19.275 19.000 -0.070 0.000 1.046 169 A HN 0.149 nan 8.150 nan 0.000 0.496 170 R N 1.313 121.749 120.500 -0.106 0.000 2.873 170 R HA 0.510 4.849 4.340 -0.000 0.000 0.264 170 R C -0.901 175.250 176.300 -0.247 0.000 1.026 170 R CA -0.827 55.178 56.100 -0.159 0.000 1.002 170 R CB 1.838 32.149 30.300 0.018 0.000 1.174 170 R HN 0.492 nan 8.270 nan 0.000 0.488 171 V N 2.052 121.745 119.914 -0.369 0.000 2.555 171 V HA 0.147 4.267 4.120 -0.000 0.000 0.286 171 V C 0.731 176.760 176.094 -0.108 0.000 1.044 171 V CA -0.572 61.582 62.300 -0.243 0.000 1.026 171 V CB 1.056 32.752 31.823 -0.212 0.000 0.981 171 V HN 0.852 nan 8.190 nan 0.000 0.480 172 A N 4.237 127.020 122.820 -0.060 0.000 2.546 172 A HA 0.162 4.482 4.320 -0.000 0.000 0.243 172 A C 0.309 177.864 177.584 -0.049 0.000 1.063 172 A CA 0.141 52.159 52.037 -0.033 0.000 0.757 172 A CB -0.150 18.826 19.000 -0.041 0.000 0.991 172 A HN 0.873 nan 8.150 nan 0.000 0.503 173 D N 3.703 124.073 120.400 -0.051 0.000 2.513 173 D HA 0.276 4.916 4.640 -0.000 0.000 0.295 173 D C -2.438 173.852 176.300 -0.017 0.000 1.202 173 D CA -0.557 53.374 54.000 -0.115 0.000 0.849 173 D CB 1.181 41.751 40.800 -0.384 0.000 1.116 173 D HN 0.453 nan 8.370 nan 0.000 0.502 189 R N 0.735 121.186 120.500 -0.081 0.000 2.312 189 R HA 0.129 4.469 4.340 -0.000 0.000 0.205 189 R C 0.274 176.680 176.300 0.178 0.000 0.904 189 R CA -0.249 55.880 56.100 0.049 0.000 1.052 189 R CB -0.020 30.310 30.300 0.050 0.000 1.014 189 R HN 0.561 nan 8.270 nan 0.000 0.503 190 W N 0.601 121.868 121.300 -0.056 0.000 2.465 190 W HA -0.000 4.660 4.660 0.000 0.000 0.268 190 W C 0.446 176.730 176.519 -0.392 0.000 1.242 190 W CA 0.418 57.574 57.345 -0.315 0.000 1.248 190 W CB -0.412 28.699 29.460 -0.582 0.000 1.118 190 W HN 0.158 nan 8.180 nan 0.000 0.587 191 Y N -0.858 119.670 120.300 0.380 0.000 2.531 191 Y HA 0.313 4.863 4.550 -0.000 0.000 0.249 191 Y C 0.963 177.087 175.900 0.373 0.000 1.168 191 Y CA -0.707 57.607 58.100 0.356 0.000 1.226 191 Y CB -0.262 38.329 38.460 0.218 0.000 1.177 191 Y HN -0.468 nan 8.280 nan 0.000 0.527 192 R N 1.845 122.542 120.500 0.328 0.000 2.340 192 R HA 0.513 4.853 4.340 -0.000 0.000 0.300 192 R C 0.070 176.287 176.300 -0.138 0.000 1.069 192 R CA -0.287 55.883 56.100 0.117 0.000 0.984 192 R CB 0.310 30.615 30.300 0.008 0.000 1.003 192 R HN 0.251 nan 8.270 nan 0.000 0.459 193 A N 6.336 128.909 122.820 -0.413 0.000 2.498 193 A HA 0.231 4.551 4.320 -0.000 0.000 0.239 193 A C -1.469 175.571 177.584 -0.907 0.000 1.068 193 A CA -1.037 50.303 52.037 -1.163 0.000 0.766 193 A CB 0.001 18.596 19.000 -0.676 0.000 1.003 193 A HN 0.641 nan 8.150 nan 0.000 0.497 194 P HA -0.259 nan 4.420 nan 0.000 0.216 194 P C 1.354 178.305 177.300 -0.581 0.000 1.154 194 P CA 1.860 64.489 63.100 -0.785 0.000 0.865 194 P CB 0.071 31.144 31.700 -1.046 0.000 0.789 195 E N -0.244 119.587 120.200 -0.615 0.000 2.338 195 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 195 E C 1.751 178.181 176.600 -0.283 0.000 1.007 195 E CA 1.073 57.226 56.400 -0.411 0.000 0.849 195 E CB -0.894 28.573 29.700 -0.388 0.000 0.774 195 E HN 0.219 nan 8.360 nan 0.000 0.506 196 I N 0.729 121.122 120.570 -0.295 0.000 2.202 196 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 196 I C 2.417 178.437 176.117 -0.161 0.000 1.091 196 I CA 1.117 62.289 61.300 -0.214 0.000 1.368 196 I CB -0.883 37.000 38.000 -0.195 0.000 1.058 196 I HN 0.117 nan 8.210 nan 0.000 0.410 197 M N -0.084 119.393 119.600 -0.205 0.000 2.460 197 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 197 M C 1.726 177.972 176.300 -0.090 0.000 1.071 197 M CA 1.284 56.476 55.300 -0.181 0.000 1.096 197 M CB -0.195 32.218 32.600 -0.312 0.000 1.408 197 M HN 0.108 nan 8.290 nan 0.000 0.463 198 L N -1.030 120.129 121.223 -0.107 0.000 2.425 198 L HA 0.199 4.539 4.340 -0.000 0.000 0.215 198 L C 1.259 178.113 176.870 -0.026 0.000 1.065 198 L CA 0.798 55.611 54.840 -0.046 0.000 0.842 198 L CB -0.661 41.370 42.059 -0.047 0.000 1.033 198 L HN 0.409 nan 8.230 nan 0.000 0.474 199 N N -1.958 116.710 118.700 -0.054 0.000 3.383 199 N HA 0.152 4.892 4.740 -0.000 0.000 0.296 199 N C 0.240 175.728 175.510 -0.037 0.000 1.501 199 N CA -0.004 53.028 53.050 -0.029 0.000 0.768 199 N CB 0.253 38.730 38.487 -0.017 0.000 2.751 199 N HN -0.035 nan 8.380 nan 0.000 0.490 200 S N 0.419 116.100 115.700 -0.031 0.000 2.658 200 S HA 0.039 4.509 4.470 -0.000 0.000 0.249 200 S C 0.500 175.014 174.600 -0.143 0.000 1.363 200 S CA -0.244 57.933 58.200 -0.038 0.000 0.964 200 S CB -0.159 63.062 63.200 0.036 0.000 0.973 200 S HN 0.486 nan 8.310 nan 0.000 0.588 201 K N 0.997 121.252 120.400 -0.241 0.000 3.120 201 K HA 0.280 4.600 4.320 -0.000 0.000 0.275 201 K C 0.865 177.047 176.600 -0.697 0.000 0.914 201 K CA 0.414 56.445 56.287 -0.427 0.000 1.125 201 K CB -1.411 30.834 32.500 -0.426 0.000 1.053 201 K HN 0.898 nan 8.250 nan 0.000 0.450 202 G N 1.312 109.848 108.800 -0.441 0.000 2.344 202 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.204 202 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.204 202 G C -0.542 174.155 174.900 -0.339 0.000 0.347 202 G CA -0.219 44.689 45.100 -0.320 0.000 1.000 202 G HN 0.483 nan 8.290 nan 0.000 0.408 203 Y N 1.309 121.578 120.300 -0.052 0.000 2.734 203 Y HA 0.377 4.927 4.550 -0.000 0.000 0.278 203 Y C 1.331 177.199 175.900 -0.053 0.000 1.108 203 Y CA -0.188 57.887 58.100 -0.043 0.000 1.211 203 Y CB 0.679 39.124 38.460 -0.026 0.000 1.182 203 Y HN 0.495 nan 8.280 nan 0.000 0.547 204 T N -1.238 113.345 114.554 0.048 0.000 2.907 204 T HA 0.215 4.565 4.350 -0.000 0.000 0.292 204 T C 1.024 175.685 174.700 -0.064 0.000 1.043 204 T CA -0.936 61.157 62.100 -0.012 0.000 1.003 204 T CB 2.175 71.021 68.868 -0.037 0.000 1.084 204 T HN 0.052 nan 8.240 nan 0.000 0.483 205 K N 1.035 121.344 120.400 -0.151 0.000 2.228 205 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 205 K C 2.241 178.766 176.600 -0.125 0.000 1.045 205 K CA 1.691 57.771 56.287 -0.345 0.000 0.931 205 K CB -0.104 32.054 32.500 -0.571 0.000 0.727 205 K HN 0.638 nan 8.250 nan 0.000 0.458 206 S N 0.966 116.637 115.700 -0.047 0.000 2.561 206 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 206 S C 1.891 176.539 174.600 0.080 0.000 0.977 206 S CA 0.453 58.671 58.200 0.030 0.000 0.926 206 S CB -0.671 62.526 63.200 -0.005 0.000 0.769 206 S HN 0.468 nan 8.310 nan 0.000 0.533 207 I N -0.591 120.003 120.570 0.041 0.000 2.394 207 I HA -0.058 4.112 4.170 -0.000 0.000 0.251 207 I C 1.578 177.801 176.117 0.177 0.000 1.136 207 I CA 1.544 62.886 61.300 0.069 0.000 1.425 207 I CB -0.414 37.579 38.000 -0.013 0.000 1.079 207 I HN -0.013 nan 8.210 nan 0.000 0.425 208 D N 1.705 122.211 120.400 0.176 0.000 2.123 208 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 208 D C 2.395 178.793 176.300 0.164 0.000 0.976 208 D CA 1.206 55.322 54.000 0.192 0.000 0.831 208 D CB -0.044 40.938 40.800 0.304 0.000 0.974 208 D HN 0.332 nan 8.370 nan 0.000 0.469 209 I N 0.629 121.310 120.570 0.185 0.000 2.226 209 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 209 I C 2.382 178.569 176.117 0.117 0.000 1.100 209 I CA 0.783 62.156 61.300 0.122 0.000 1.374 209 I CB -0.927 37.144 38.000 0.118 0.000 1.057 209 I HN 0.304 nan 8.210 nan 0.000 0.413 210 W N 2.093 123.413 121.300 0.033 0.000 2.318 210 W HA -0.264 4.396 4.660 -0.000 0.000 0.313 210 W C 2.573 179.147 176.519 0.091 0.000 1.221 210 W CA 2.014 59.391 57.345 0.053 0.000 1.266 210 W CB -0.404 29.076 29.460 0.033 0.000 1.150 210 W HN 0.097 nan 8.180 nan 0.000 0.496 211 S N 0.736 116.613 115.700 0.294 0.000 2.370 211 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 211 S C 1.832 176.465 174.600 0.056 0.000 1.033 211 S CA 1.741 60.084 58.200 0.237 0.000 1.011 211 S CB -0.768 62.547 63.200 0.191 0.000 0.852 211 S HN 0.147 nan 8.310 nan 0.000 0.457 212 V N 1.598 121.503 119.914 -0.015 0.000 2.407 212 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 212 V C 2.584 178.599 176.094 -0.132 0.000 1.055 212 V CA 1.864 64.116 62.300 -0.080 0.000 1.049 212 V CB -1.444 30.331 31.823 -0.080 0.000 0.662 212 V HN 0.594 nan 8.190 nan 0.000 0.455 213 G N -1.210 107.469 108.800 -0.202 0.000 2.418 213 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 213 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 213 G C 1.717 176.430 174.900 -0.311 0.000 1.158 213 G CA 1.268 46.174 45.100 -0.323 0.000 0.771 213 G HN 0.543 nan 8.290 nan 0.000 0.545 214 C N 0.299 119.458 119.300 -0.235 0.000 2.425 214 C HA 0.059 4.518 4.460 -0.000 0.000 0.277 214 C C 2.820 177.834 174.990 0.039 0.000 1.280 214 C CA 0.407 59.376 59.018 -0.082 0.000 1.744 214 C CB -0.930 26.914 27.740 0.173 0.000 1.989 214 C HN 0.472 nan 8.230 nan 0.000 0.491 215 I N 0.058 120.650 120.570 0.038 0.000 2.286 215 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 215 I C 2.555 178.628 176.117 -0.073 0.000 1.104 215 I CA 1.087 62.387 61.300 0.000 0.000 1.397 215 I CB -0.484 37.471 38.000 -0.076 0.000 1.072 215 I HN 0.326 nan 8.210 nan 0.000 0.417 216 L N 0.929 122.068 121.223 -0.140 0.000 1.989 216 L HA -0.260 4.080 4.340 -0.000 0.000 0.211 216 L C 2.799 179.496 176.870 -0.289 0.000 1.071 216 L CA 2.106 56.828 54.840 -0.196 0.000 0.749 216 L CB -0.476 41.427 42.059 -0.261 0.000 0.890 216 L HN 0.277 nan 8.230 nan 0.000 0.431 217 A N -0.440 122.167 122.820 -0.355 0.000 1.917 217 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 217 A C 2.130 179.574 177.584 -0.234 0.000 1.182 217 A CA 2.110 53.878 52.037 -0.448 0.000 0.633 217 A CB -0.667 18.159 19.000 -0.290 0.000 0.819 217 A HN 0.619 nan 8.150 nan 0.000 0.448 218 E N -0.824 119.311 120.200 -0.108 0.000 2.110 218 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 218 E C 2.047 178.626 176.600 -0.036 0.000 0.988 218 E CA 1.309 57.696 56.400 -0.021 0.000 0.804 218 E CB -0.179 29.562 29.700 0.069 0.000 0.745 218 E HN 0.679 nan 8.360 nan 0.000 0.458 219 M N 0.050 119.612 119.600 -0.064 0.000 2.229 219 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 219 M C 2.099 178.347 176.300 -0.086 0.000 1.063 219 M CA 0.984 56.259 55.300 -0.041 0.000 1.114 219 M CB -0.029 32.576 32.600 0.008 0.000 1.387 219 M HN 0.197 nan 8.290 nan 0.000 0.420 220 L N -0.592 120.527 121.223 -0.172 0.000 2.141 220 L HA -0.141 4.198 4.340 -0.000 0.000 0.209 220 L C 1.996 178.851 176.870 -0.025 0.000 1.094 220 L CA 1.240 55.960 54.840 -0.200 0.000 0.763 220 L CB -0.347 41.385 42.059 -0.546 0.000 0.908 220 L HN 0.373 nan 8.230 nan 0.000 0.437 221 S N -3.473 112.258 115.700 0.051 0.000 2.733 221 S HA 0.150 4.620 4.470 -0.000 0.000 0.247 221 S C 0.537 175.172 174.600 0.060 0.000 1.043 221 S CA -0.161 58.115 58.200 0.126 0.000 1.066 221 S CB 0.237 63.592 63.200 0.258 0.000 1.045 221 S HN 0.371 nan 8.310 nan 0.000 0.586 222 N N 0.650 119.362 118.700 0.020 0.000 2.741 222 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 222 N C -0.286 175.226 175.510 0.002 0.000 1.112 222 N CA 1.049 54.102 53.050 0.005 0.000 0.750 222 N CB -0.925 37.568 38.487 0.011 0.000 1.119 222 N HN 0.555 nan 8.380 nan 0.000 0.561 223 R N -0.135 120.372 120.500 0.011 0.000 2.604 223 R HA 0.387 4.727 4.340 -0.000 0.000 0.281 223 R C -2.690 173.583 176.300 -0.044 0.000 1.020 223 R CA -1.891 54.198 56.100 -0.018 0.000 0.899 223 R CB 1.890 32.176 30.300 -0.023 0.000 1.205 223 R HN -0.146 nan 8.270 nan 0.000 0.450 224 P HA 0.003 nan 4.420 nan 0.000 0.268 224 P C 0.178 177.291 177.300 -0.311 0.000 1.205 224 P CA 0.152 63.140 63.100 -0.186 0.000 0.771 224 P CB 0.865 32.345 31.700 -0.366 0.000 0.858 225 I N 1.666 122.014 120.570 -0.370 0.000 2.480 225 I HA -0.027 4.143 4.170 -0.000 0.000 0.251 225 I C 0.101 175.827 176.117 -0.651 0.000 1.124 225 I CA 0.837 61.824 61.300 -0.522 0.000 1.444 225 I CB 0.181 37.790 38.000 -0.652 0.000 1.098 225 I HN 0.053 nan 8.210 nan 0.000 0.428 226 F N 2.967 122.774 119.950 -0.238 0.000 2.366 226 F HA 0.401 4.928 4.527 -0.000 0.000 0.357 226 F C -2.273 173.037 175.800 -0.817 0.000 1.107 226 F CA -3.151 54.662 58.000 -0.311 0.000 1.208 226 F CB 0.097 39.068 39.000 -0.049 0.000 1.464 226 F HN -0.039 nan 8.300 nan 0.000 0.501 227 P HA 0.150 nan 4.420 nan 0.000 0.219 227 P C 0.598 177.269 177.300 -1.048 0.000 1.832 227 P CA 0.029 62.079 63.100 -1.749 0.000 1.014 227 P CB 0.395 31.229 31.700 -1.443 0.000 1.939 228 G N 2.063 110.518 108.800 -0.575 0.000 2.272 228 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.247 228 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.247 228 G C 0.802 175.810 174.900 0.180 0.000 1.272 228 G CA -0.321 44.712 45.100 -0.112 0.000 0.921 228 G HN 0.268 nan 8.290 nan 0.000 0.495 229 K N 0.730 121.188 120.400 0.096 0.000 2.305 229 K HA 0.068 4.388 4.320 -0.000 0.000 0.199 229 K C 0.608 177.349 176.600 0.234 0.000 1.047 229 K CA 0.910 57.318 56.287 0.202 0.000 0.976 229 K CB 0.149 32.781 32.500 0.220 0.000 0.765 229 K HN 0.939 nan 8.250 nan 0.000 0.474 230 H N -5.506 113.672 119.070 0.180 0.000 2.966 230 H HA 0.095 4.651 4.556 -0.000 0.000 0.330 230 H C 0.428 175.868 175.328 0.185 0.000 1.292 230 H CA -0.997 55.152 56.048 0.167 0.000 1.127 230 H CB 0.099 29.946 29.762 0.142 0.000 1.863 230 H HN -0.166 nan 8.280 nan 0.000 0.543 231 Y N 0.809 121.236 120.300 0.213 0.000 2.030 231 Y HA -0.210 4.340 4.550 -0.000 0.000 0.274 231 Y C 1.708 177.649 175.900 0.069 0.000 1.153 231 Y CA 2.410 60.574 58.100 0.106 0.000 1.115 231 Y CB -0.376 38.131 38.460 0.079 0.000 0.969 231 Y HN 0.551 nan 8.280 nan 0.000 0.488 232 L N -0.290 121.061 121.223 0.212 0.000 2.376 232 L HA -0.106 4.234 4.340 -0.000 0.000 0.219 232 L C 1.864 178.742 176.870 0.015 0.000 1.133 232 L CA 1.219 56.113 54.840 0.090 0.000 0.816 232 L CB -0.533 41.662 42.059 0.228 0.000 0.933 232 L HN 0.226 nan 8.230 nan 0.000 0.449 233 D N -0.012 120.275 120.400 -0.188 0.000 2.178 233 D HA -0.216 4.424 4.640 -0.000 0.000 0.202 233 D C 2.185 178.508 176.300 0.039 0.000 0.974 233 D CA 0.745 54.623 54.000 -0.203 0.000 0.841 233 D CB 0.235 40.666 40.800 -0.615 0.000 0.953 233 D HN 0.099 nan 8.370 nan 0.000 0.478 234 Q N -0.137 119.648 119.800 -0.025 0.000 2.077 234 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 234 Q C 1.950 177.936 176.000 -0.025 0.000 0.989 234 Q CA 1.208 57.010 55.803 -0.002 0.000 0.853 234 Q CB -0.656 28.041 28.738 -0.069 0.000 0.907 234 Q HN 0.341 nan 8.270 nan 0.000 0.418 235 L N 0.565 121.751 121.223 -0.061 0.000 2.017 235 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 235 L C 1.702 178.560 176.870 -0.020 0.000 1.073 235 L CA 1.808 56.623 54.840 -0.041 0.000 0.745 235 L CB -0.921 41.152 42.059 0.023 0.000 0.894 235 L HN 0.280 nan 8.230 nan 0.000 0.432 236 N N -0.938 117.763 118.700 0.001 0.000 2.061 236 N HA -0.229 4.511 4.740 -0.000 0.000 0.193 236 N C 1.834 177.298 175.510 -0.076 0.000 1.030 236 N CA 1.704 54.727 53.050 -0.045 0.000 0.856 236 N CB -0.500 37.956 38.487 -0.052 0.000 1.023 236 N HN 0.505 nan 8.380 nan 0.000 0.424 237 H N 0.546 119.591 119.070 -0.043 0.000 2.319 237 H HA 0.038 4.594 4.556 -0.000 0.000 0.299 237 H C 2.158 177.485 175.328 -0.003 0.000 1.092 237 H CA 1.433 57.502 56.048 0.034 0.000 1.302 237 H CB -0.262 29.564 29.762 0.108 0.000 1.373 237 H HN 0.157 nan 8.280 nan 0.000 0.497 238 I N 0.030 120.489 120.570 -0.185 0.000 2.127 238 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 238 I C 1.936 177.990 176.117 -0.105 0.000 1.075 238 I CA 1.378 62.385 61.300 -0.488 0.000 1.334 238 I CB -0.296 37.449 38.000 -0.425 0.000 1.040 238 I HN 0.187 nan 8.210 nan 0.000 0.405 239 L N 0.167 121.344 121.223 -0.076 0.000 2.156 239 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 239 L C 2.676 179.487 176.870 -0.099 0.000 1.095 239 L CA 1.101 55.883 54.840 -0.096 0.000 0.770 239 L CB -1.179 40.795 42.059 -0.141 0.000 0.914 239 L HN 0.324 nan 8.230 nan 0.000 0.439 240 G N 0.578 109.331 108.800 -0.077 0.000 2.469 240 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 240 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 240 G C 1.564 176.429 174.900 -0.059 0.000 1.136 240 G CA 1.037 46.089 45.100 -0.080 0.000 0.759 240 G HN 0.322 nan 8.290 nan 0.000 0.562 241 I N -0.765 119.812 120.570 0.012 0.000 2.685 241 I HA 0.116 4.286 4.170 -0.000 0.000 0.251 241 I C 2.093 178.126 176.117 -0.141 0.000 1.102 241 I CA 0.103 61.382 61.300 -0.034 0.000 1.442 241 I CB 0.056 38.138 38.000 0.136 0.000 1.194 241 I HN -0.001 nan 8.210 nan 0.000 0.448 242 L N 0.859 122.059 121.223 -0.039 0.000 2.465 242 L HA 0.194 4.534 4.340 -0.000 0.000 0.224 242 L C 1.144 177.947 176.870 -0.112 0.000 1.145 242 L CA 0.793 55.605 54.840 -0.048 0.000 0.834 242 L CB -1.399 40.737 42.059 0.128 0.000 0.944 242 L HN 0.390 nan 8.230 nan 0.000 0.451 243 G N -1.404 107.309 108.800 -0.146 0.000 2.828 243 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.463 243 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.463 243 G C -0.091 174.642 174.900 -0.278 0.000 1.394 243 G CA -0.425 44.545 45.100 -0.216 0.000 0.862 243 G HN 0.111 nan 8.290 nan 0.000 0.540 244 S N 1.992 117.455 115.700 -0.396 0.000 2.563 244 S HA 0.434 4.904 4.470 -0.000 0.000 0.284 244 S C -1.620 172.757 174.600 -0.373 0.000 1.331 244 S CA 0.135 58.090 58.200 -0.409 0.000 1.047 244 S CB 0.772 63.677 63.200 -0.492 0.000 0.859 244 S HN 0.725 nan 8.310 nan 0.000 0.514 245 P HA 0.201 nan 4.420 nan 0.000 0.275 245 P C -0.085 177.074 177.300 -0.234 0.000 1.228 245 P CA -0.576 62.239 63.100 -0.476 0.000 0.786 245 P CB 0.414 31.669 31.700 -0.742 0.000 0.927 246 S N 1.251 116.869 115.700 -0.135 0.000 2.611 246 S HA -0.060 4.410 4.470 -0.000 0.000 0.252 246 S C 1.365 175.939 174.600 -0.043 0.000 1.369 246 S CA 0.026 58.193 58.200 -0.056 0.000 0.975 246 S CB 0.121 63.316 63.200 -0.008 0.000 0.937 246 S HN 0.435 nan 8.310 nan 0.000 0.584 247 Q N 0.488 120.280 119.800 -0.013 0.000 2.119 247 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 247 Q C 2.092 178.103 176.000 0.018 0.000 0.972 247 Q CA 2.217 58.019 55.803 -0.002 0.000 0.847 247 Q CB -0.489 28.252 28.738 0.005 0.000 0.903 247 Q HN 0.920 nan 8.270 nan 0.000 0.433 248 E N -0.595 119.623 120.200 0.030 0.000 2.106 248 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 248 E C 0.966 177.616 176.600 0.084 0.000 0.984 248 E CA 1.225 57.657 56.400 0.053 0.000 0.806 248 E CB -0.022 29.712 29.700 0.057 0.000 0.750 248 E HN 0.374 nan 8.360 nan 0.000 0.458 249 D N 1.007 121.459 120.400 0.086 0.000 2.092 249 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 249 D C 2.180 178.574 176.300 0.156 0.000 0.994 249 D CA 0.961 55.053 54.000 0.154 0.000 0.828 249 D CB -0.413 40.431 40.800 0.074 0.000 0.963 249 D HN 0.250 nan 8.370 nan 0.000 0.450 250 L N 0.984 122.241 121.223 0.056 0.000 2.051 250 L HA -0.214 4.126 4.340 -0.000 0.000 0.214 250 L C 2.087 179.010 176.870 0.088 0.000 1.076 250 L CA 1.088 55.963 54.840 0.058 0.000 0.758 250 L CB -0.418 41.646 42.059 0.007 0.000 0.890 250 L HN 0.108 nan 8.230 nan 0.000 0.433 251 N N -0.399 118.348 118.700 0.079 0.000 2.381 251 N HA -0.158 4.582 4.740 -0.000 0.000 0.182 251 N C 1.925 177.491 175.510 0.094 0.000 1.025 251 N CA 1.620 54.714 53.050 0.073 0.000 0.888 251 N CB -0.106 38.414 38.487 0.055 0.000 0.965 251 N HN 0.599 nan 8.380 nan 0.000 0.438 252 C N 0.026 119.407 119.300 0.135 0.000 2.448 252 C HA 0.211 4.671 4.460 -0.000 0.000 0.280 252 C C 1.136 176.199 174.990 0.121 0.000 1.398 252 C CA -0.766 58.349 59.018 0.162 0.000 1.774 252 C CB -1.384 26.491 27.740 0.225 0.000 1.888 252 C HN 0.037 nan 8.230 nan 0.000 0.519 253 I N 1.726 122.369 120.570 0.122 0.000 2.406 253 I HA 0.148 4.318 4.170 -0.000 0.000 0.293 253 I C 1.255 177.415 176.117 0.072 0.000 1.101 253 I CA 0.116 61.471 61.300 0.093 0.000 1.334 253 I CB 0.308 38.383 38.000 0.125 0.000 1.421 253 I HN 0.150 nan 8.210 nan 0.000 0.513 254 I N 4.942 125.546 120.570 0.057 0.000 2.406 254 I HA -0.071 4.099 4.170 -0.000 0.000 0.249 254 I C 1.393 177.536 176.117 0.044 0.000 1.122 254 I CA 0.653 61.983 61.300 0.050 0.000 1.431 254 I CB -0.189 37.839 38.000 0.047 0.000 1.087 254 I HN 0.592 nan 8.210 nan 0.000 0.424 255 N N 1.288 120.013 118.700 0.042 0.000 2.447 255 N HA -0.039 4.700 4.740 -0.000 0.000 0.263 255 N C 1.096 176.634 175.510 0.047 0.000 1.226 255 N CA 0.367 53.441 53.050 0.039 0.000 0.906 255 N CB 0.927 39.435 38.487 0.035 0.000 1.060 255 N HN 0.237 nan 8.380 nan 0.000 0.468 256 L N 3.715 124.963 121.223 0.041 0.000 2.017 256 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 256 L C 2.080 178.982 176.870 0.053 0.000 1.073 256 L CA 1.386 56.251 54.840 0.042 0.000 0.745 256 L CB -0.246 41.833 42.059 0.033 0.000 0.894 256 L HN 0.481 nan 8.230 nan 0.000 0.432 257 K N 0.022 120.453 120.400 0.052 0.000 2.026 257 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 257 K C 2.148 178.810 176.600 0.104 0.000 1.048 257 K CA 1.476 57.801 56.287 0.064 0.000 0.929 257 K CB -0.523 31.999 32.500 0.037 0.000 0.713 257 K HN 0.275 nan 8.250 nan 0.000 0.439 258 A N 0.779 123.655 122.820 0.094 0.000 1.873 258 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 258 A C 2.170 179.849 177.584 0.159 0.000 1.186 258 A CA 1.442 53.561 52.037 0.137 0.000 0.616 258 A CB -0.436 18.620 19.000 0.093 0.000 0.823 258 A HN 0.169 nan 8.150 nan 0.000 0.442 259 R N 0.031 120.595 120.500 0.107 0.000 2.083 259 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 259 R C 2.194 178.538 176.300 0.073 0.000 1.137 259 R CA 1.756 57.906 56.100 0.084 0.000 0.951 259 R CB -0.581 29.756 30.300 0.063 0.000 0.851 259 R HN 0.729 nan 8.270 nan 0.000 0.434 260 N N -0.221 118.529 118.700 0.082 0.000 2.069 260 N HA -0.249 4.491 4.740 -0.000 0.000 0.191 260 N C 1.903 177.468 175.510 0.092 0.000 1.031 260 N CA 1.543 54.637 53.050 0.073 0.000 0.852 260 N CB -0.295 38.235 38.487 0.072 0.000 1.018 260 N HN 0.231 nan 8.380 nan 0.000 0.423 261 Y N 1.946 122.257 120.300 0.017 0.000 2.151 261 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 261 Y C 2.333 178.236 175.900 0.006 0.000 1.166 261 Y CA 1.463 59.573 58.100 0.018 0.000 1.163 261 Y CB -0.595 37.882 38.460 0.029 0.000 0.974 261 Y HN 0.084 nan 8.280 nan 0.000 0.511 262 L N -0.628 120.559 121.223 -0.059 0.000 2.079 262 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 262 L C 2.433 179.196 176.870 -0.179 0.000 1.081 262 L CA 1.395 56.138 54.840 -0.163 0.000 0.752 262 L CB -0.579 41.454 42.059 -0.043 0.000 0.896 262 L HN 0.301 nan 8.230 nan 0.000 0.433 263 L N -0.676 120.486 121.223 -0.102 0.000 2.217 263 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 263 L C 2.686 179.497 176.870 -0.098 0.000 1.107 263 L CA 1.129 55.919 54.840 -0.082 0.000 0.783 263 L CB -0.393 41.644 42.059 -0.036 0.000 0.919 263 L HN 0.358 nan 8.230 nan 0.000 0.442 264 S N -0.827 114.795 115.700 -0.129 0.000 2.522 264 S HA 0.008 4.478 4.470 -0.000 0.000 0.227 264 S C 0.776 175.266 174.600 -0.185 0.000 0.986 264 S CA -0.094 58.031 58.200 -0.125 0.000 0.929 264 S CB -0.255 62.895 63.200 -0.083 0.000 0.769 264 S HN 0.054 nan 8.310 nan 0.000 0.529 265 L N 3.830 124.889 121.223 -0.273 0.000 2.380 265 L HA 0.434 4.774 4.340 -0.000 0.000 0.273 265 L C -1.807 174.976 176.870 -0.146 0.000 1.138 265 L CA -2.145 52.544 54.840 -0.252 0.000 0.832 265 L CB -0.319 41.544 42.059 -0.326 0.000 1.124 265 L HN 0.163 nan 8.230 nan 0.000 0.454 266 P HA -0.013 nan 4.420 nan 0.000 0.270 266 P C -0.230 177.043 177.300 -0.044 0.000 1.223 266 P CA -0.249 62.821 63.100 -0.050 0.000 0.785 266 P CB 0.356 32.033 31.700 -0.038 0.000 0.923 267 H N 2.570 121.589 119.070 -0.085 0.000 2.897 267 H HA 0.104 4.660 4.556 -0.000 0.000 0.347 267 H C -0.261 175.015 175.328 -0.087 0.000 1.068 267 H CA 0.685 56.681 56.048 -0.087 0.000 1.426 267 H CB 0.507 30.225 29.762 -0.073 0.000 1.410 267 H HN 0.211 nan 8.280 nan 0.000 0.597 268 K N 4.072 124.176 120.400 -0.493 0.000 2.443 268 K HA 0.216 4.536 4.320 -0.000 0.000 0.252 268 K C -0.547 175.861 176.600 -0.320 0.000 0.933 268 K CA -0.845 55.286 56.287 -0.259 0.000 0.792 268 K CB 1.696 34.060 32.500 -0.227 0.000 1.185 268 K HN 0.723 nan 8.250 nan 0.000 0.425 269 N N 1.182 119.857 118.700 -0.041 0.000 2.503 269 N HA 0.096 4.836 4.740 -0.000 0.000 0.267 269 N C -0.237 175.213 175.510 -0.099 0.000 1.214 269 N CA -0.499 52.549 53.050 -0.004 0.000 0.959 269 N CB 1.034 39.540 38.487 0.031 0.000 1.142 269 N HN 0.251 nan 8.380 nan 0.000 0.455 270 K N 1.129 121.467 120.400 -0.104 0.000 2.451 270 K HA 0.069 4.389 4.320 -0.000 0.000 0.280 270 K C -1.012 175.482 176.600 -0.177 0.000 1.020 270 K CA -0.192 55.999 56.287 -0.159 0.000 1.008 270 K CB 0.358 32.769 32.500 -0.148 0.000 0.917 270 K HN 0.241 nan 8.250 nan 0.000 0.478 271 V N 8.113 127.882 119.914 -0.242 0.000 2.385 271 V HA 0.183 4.303 4.120 -0.000 0.000 0.269 271 V C -2.038 173.840 176.094 -0.361 0.000 1.043 271 V CA -1.985 60.169 62.300 -0.243 0.000 0.906 271 V CB 0.858 32.547 31.823 -0.223 0.000 0.995 271 V HN 0.858 nan 8.190 nan 0.000 0.467 272 P HA -0.022 nan 4.420 nan 0.000 0.264 272 P C 0.273 177.473 177.300 -0.167 0.000 1.183 272 P CA 0.337 63.309 63.100 -0.214 0.000 0.763 272 P CB 0.360 32.013 31.700 -0.079 0.000 0.807 273 W N 1.944 123.271 121.300 0.046 0.000 2.350 273 W HA -0.213 4.447 4.660 -0.000 0.000 0.289 273 W C 2.004 178.590 176.519 0.112 0.000 1.215 273 W CA 1.026 58.436 57.345 0.110 0.000 1.236 273 W CB -0.771 28.770 29.460 0.135 0.000 1.130 273 W HN 0.441 nan 8.180 nan 0.000 0.541 274 N N 0.582 119.437 118.700 0.258 0.000 2.446 274 N HA -0.082 4.658 4.740 -0.000 0.000 0.179 274 N C 1.533 177.086 175.510 0.072 0.000 1.054 274 N CA 0.844 53.996 53.050 0.170 0.000 0.905 274 N CB -0.865 37.697 38.487 0.126 0.000 0.973 274 N HN 0.195 nan 8.380 nan 0.000 0.448 275 R N 0.087 120.593 120.500 0.011 0.000 2.115 275 R HA 0.195 4.535 4.340 -0.000 0.000 0.226 275 R C 1.715 177.943 176.300 -0.120 0.000 1.100 275 R CA 0.484 56.554 56.100 -0.050 0.000 0.980 275 R CB 0.007 30.263 30.300 -0.073 0.000 0.875 275 R HN 0.235 nan 8.270 nan 0.000 0.445 276 L N -0.828 120.272 121.223 -0.205 0.000 2.249 276 L HA 0.057 4.397 4.340 -0.000 0.000 0.207 276 L C -0.016 176.417 176.870 -0.728 0.000 1.090 276 L CA 0.672 55.191 54.840 -0.536 0.000 0.802 276 L CB 0.340 41.924 42.059 -0.791 0.000 0.947 276 L HN 0.010 nan 8.230 nan 0.000 0.453 277 F N -0.720 119.269 119.950 0.066 0.000 2.622 277 F HA 0.322 4.849 4.527 -0.000 0.000 0.338 277 F C -1.611 174.209 175.800 0.034 0.000 1.334 277 F CA -2.116 55.907 58.000 0.038 0.000 1.179 277 F CB 0.080 39.094 39.000 0.024 0.000 1.471 277 F HN -0.175 nan 8.300 nan 0.000 0.576 278 P HA -0.170 nan 4.420 nan 0.000 0.217 278 P C 0.379 177.737 177.300 0.096 0.000 1.148 278 P CA 1.518 64.673 63.100 0.090 0.000 0.828 278 P CB 0.399 32.130 31.700 0.051 0.000 0.783 279 N N -0.690 118.076 118.700 0.110 0.000 2.214 279 N HA 0.211 4.951 4.740 -0.000 0.000 0.214 279 N C 0.485 176.043 175.510 0.080 0.000 1.132 279 N CA -0.084 53.020 53.050 0.091 0.000 0.856 279 N CB 0.334 38.879 38.487 0.097 0.000 1.020 279 N HN 0.114 nan 8.380 nan 0.000 0.509 280 A N 0.458 123.327 122.820 0.081 0.000 2.340 280 A HA 0.150 4.470 4.320 -0.000 0.000 0.268 280 A C 0.254 177.837 177.584 -0.001 0.000 1.100 280 A CA -0.473 51.573 52.037 0.015 0.000 0.803 280 A CB 0.486 19.461 19.000 -0.042 0.000 1.043 280 A HN 0.073 nan 8.150 nan 0.000 0.488 281 D N 1.665 122.050 120.400 -0.024 0.000 2.581 281 D HA -0.046 4.594 4.640 -0.000 0.000 0.238 281 D C 1.662 177.923 176.300 -0.064 0.000 1.145 281 D CA 1.036 55.030 54.000 -0.010 0.000 0.866 281 D CB 0.738 41.565 40.800 0.045 0.000 1.151 281 D HN 0.578 nan 8.370 nan 0.000 0.500 282 S N 3.903 119.598 115.700 -0.007 0.000 2.419 282 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 282 S C 1.558 176.146 174.600 -0.019 0.000 1.016 282 S CA 0.853 59.052 58.200 -0.002 0.000 0.974 282 S CB -0.012 63.208 63.200 0.033 0.000 0.786 282 S HN 0.521 nan 8.310 nan 0.000 0.492 283 K N 1.500 121.905 120.400 0.008 0.000 2.148 283 K HA 0.158 4.478 4.320 -0.000 0.000 0.204 283 K C 2.498 179.020 176.600 -0.129 0.000 1.050 283 K CA 1.015 57.352 56.287 0.082 0.000 0.942 283 K CB -0.472 32.159 32.500 0.219 0.000 0.724 283 K HN 0.503 nan 8.250 nan 0.000 0.446 284 A N 1.331 123.820 122.820 -0.552 0.000 1.930 284 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 284 A C 2.060 179.263 177.584 -0.635 0.000 1.175 284 A CA 1.164 52.541 52.037 -1.101 0.000 0.627 284 A CB -0.521 17.778 19.000 -1.168 0.000 0.815 284 A HN 0.149 nan 8.150 nan 0.000 0.443 285 L N -0.916 120.066 121.223 -0.401 0.000 2.156 285 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 285 L C 2.283 178.958 176.870 -0.325 0.000 1.095 285 L CA 1.597 56.230 54.840 -0.345 0.000 0.770 285 L CB -0.540 41.467 42.059 -0.086 0.000 0.914 285 L HN 0.462 nan 8.230 nan 0.000 0.439 286 D N 0.192 120.493 120.400 -0.165 0.000 2.097 286 D HA -0.229 4.411 4.640 -0.000 0.000 0.195 286 D C 2.094 178.265 176.300 -0.215 0.000 0.989 286 D CA 0.923 54.890 54.000 -0.055 0.000 0.827 286 D CB 0.152 41.042 40.800 0.150 0.000 0.966 286 D HN 0.050 nan 8.370 nan 0.000 0.456 287 L N 0.222 121.158 121.223 -0.478 0.000 2.017 287 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 287 L C 2.077 178.654 176.870 -0.487 0.000 1.073 287 L CA 1.391 55.819 54.840 -0.688 0.000 0.745 287 L CB -1.059 40.530 42.059 -0.784 0.000 0.894 287 L HN 0.230 nan 8.230 nan 0.000 0.432 288 L N -0.254 120.621 121.223 -0.580 0.000 2.079 288 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 288 L C 2.132 178.560 176.870 -0.735 0.000 1.081 288 L CA 2.191 56.604 54.840 -0.712 0.000 0.752 288 L CB -0.865 40.619 42.059 -0.959 0.000 0.896 288 L HN 0.476 nan 8.230 nan 0.000 0.433 289 D N -0.766 119.240 120.400 -0.657 0.000 2.117 289 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 289 D C 2.071 178.362 176.300 -0.016 0.000 0.987 289 D CA 1.490 55.367 54.000 -0.204 0.000 0.829 289 D CB 0.051 40.895 40.800 0.073 0.000 0.961 289 D HN 0.327 nan 8.370 nan 0.000 0.460 290 K N -0.846 119.506 120.400 -0.080 0.000 2.296 290 K HA 0.053 4.373 4.320 -0.000 0.000 0.200 290 K C 2.040 178.629 176.600 -0.019 0.000 1.048 290 K CA 0.640 56.921 56.287 -0.010 0.000 0.966 290 K CB 0.089 32.578 32.500 -0.018 0.000 0.754 290 K HN 0.289 nan 8.250 nan 0.000 0.466 291 M N 0.066 119.596 119.600 -0.115 0.000 2.357 291 M HA 0.016 4.496 4.480 -0.000 0.000 0.266 291 M C 1.006 177.246 176.300 -0.100 0.000 1.095 291 M CA 0.995 56.231 55.300 -0.107 0.000 1.156 291 M CB 0.223 32.705 32.600 -0.197 0.000 1.365 291 M HN 0.017 nan 8.290 nan 0.000 0.447 292 L N 1.043 122.165 121.223 -0.170 0.000 2.968 292 L HA 0.153 4.493 4.340 -0.000 0.000 0.235 292 L C -0.174 176.880 176.870 0.306 0.000 1.323 292 L CA -0.300 54.419 54.840 -0.202 0.000 1.159 292 L CB -0.734 41.191 42.059 -0.223 0.000 1.523 292 L HN 0.063 nan 8.230 nan 0.000 0.468 293 T N -0.449 114.320 114.554 0.358 0.000 2.832 293 T HA 0.034 4.384 4.350 -0.000 0.000 0.296 293 T C 0.833 175.831 174.700 0.497 0.000 0.968 293 T CA -0.254 62.084 62.100 0.395 0.000 1.107 293 T CB 1.246 70.267 68.868 0.254 0.000 0.916 293 T HN 0.161 nan 8.240 nan 0.000 0.517 294 F N 3.456 123.584 119.950 0.297 0.000 2.046 294 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 294 F C 1.447 177.267 175.800 0.033 0.000 1.123 294 F CA 1.167 59.247 58.000 0.134 0.000 1.199 294 F CB 0.011 39.051 39.000 0.067 0.000 0.972 294 F HN 0.455 nan 8.300 nan 0.000 0.474 295 N N 1.413 120.262 118.700 0.248 0.000 2.452 295 N HA 0.015 4.755 4.740 -0.000 0.000 0.266 295 N C -2.085 173.411 175.510 -0.023 0.000 1.209 295 N CA -1.496 51.618 53.050 0.106 0.000 0.929 295 N CB 1.096 39.711 38.487 0.214 0.000 1.063 295 N HN 0.009 nan 8.380 nan 0.000 0.472 296 P HA -0.010 nan 4.420 nan 0.000 0.230 296 P C 0.111 177.277 177.300 -0.223 0.000 1.158 296 P CA 1.200 64.146 63.100 -0.258 0.000 0.769 296 P CB 0.171 31.626 31.700 -0.408 0.000 0.807 297 H N -1.012 118.080 119.070 0.037 0.000 2.497 297 H HA 0.154 4.710 4.556 -0.000 0.000 0.282 297 H C 1.695 177.058 175.328 0.058 0.000 1.003 297 H CA 0.777 56.850 56.048 0.042 0.000 1.307 297 H CB -0.011 29.774 29.762 0.039 0.000 1.437 297 H HN 0.051 nan 8.280 nan 0.000 0.544 298 K N 0.639 121.140 120.400 0.169 0.000 2.365 298 K HA 0.032 4.352 4.320 -0.000 0.000 0.197 298 K C 0.703 177.375 176.600 0.120 0.000 1.042 298 K CA -0.068 56.303 56.287 0.141 0.000 0.987 298 K CB 0.363 32.953 32.500 0.149 0.000 0.779 298 K HN 0.076 nan 8.250 nan 0.000 0.484 299 R N 1.815 122.379 120.500 0.107 0.000 2.489 299 R HA 0.076 4.416 4.340 -0.000 0.000 0.287 299 R C -0.111 176.240 176.300 0.085 0.000 1.053 299 R CA -0.086 56.079 56.100 0.108 0.000 1.036 299 R CB 0.258 30.630 30.300 0.119 0.000 0.966 299 R HN 0.085 nan 8.270 nan 0.000 0.432 300 I N 3.694 124.306 120.570 0.071 0.000 2.775 300 I HA -0.116 4.054 4.170 -0.000 0.000 0.290 300 I C 0.321 176.474 176.117 0.060 0.000 1.203 300 I CA 0.765 62.098 61.300 0.056 0.000 1.433 300 I CB 0.396 38.411 38.000 0.025 0.000 1.354 300 I HN 0.626 nan 8.210 nan 0.000 0.579 301 E N 5.346 125.584 120.200 0.063 0.000 2.314 301 E HA 0.043 4.393 4.350 -0.000 0.000 0.262 301 E C 0.712 177.355 176.600 0.072 0.000 1.093 301 E CA -0.454 55.990 56.400 0.074 0.000 0.908 301 E CB 1.678 31.421 29.700 0.071 0.000 1.091 301 E HN 0.602 nan 8.360 nan 0.000 0.425 302 V N 1.885 121.860 119.914 0.101 0.000 2.343 302 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 302 V C 1.796 177.919 176.094 0.048 0.000 1.051 302 V CA 2.114 64.456 62.300 0.071 0.000 1.036 302 V CB -0.316 31.557 31.823 0.082 0.000 0.654 302 V HN 0.636 nan 8.190 nan 0.000 0.451 303 E N -0.708 119.532 120.200 0.067 0.000 2.153 303 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 303 E C 2.221 178.835 176.600 0.023 0.000 0.988 303 E CA 1.582 58.026 56.400 0.072 0.000 0.811 303 E CB -0.081 29.674 29.700 0.093 0.000 0.746 303 E HN 0.772 nan 8.360 nan 0.000 0.466 304 Q N 0.388 120.203 119.800 0.025 0.000 2.096 304 Q HA -0.022 4.318 4.340 -0.000 0.000 0.197 304 Q C 2.331 178.332 176.000 0.001 0.000 0.964 304 Q CA 0.964 56.774 55.803 0.011 0.000 0.838 304 Q CB -0.205 28.558 28.738 0.041 0.000 0.906 304 Q HN 0.162 nan 8.270 nan 0.000 0.444 305 A N 1.969 124.796 122.820 0.012 0.000 1.869 305 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 305 A C 2.179 179.762 177.584 -0.003 0.000 1.203 305 A CA 1.595 53.634 52.037 0.004 0.000 0.638 305 A CB -1.026 17.967 19.000 -0.013 0.000 0.831 305 A HN 0.326 nan 8.150 nan 0.000 0.450 306 L N -1.142 120.054 121.223 -0.045 0.000 2.191 306 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 306 L C 2.601 179.156 176.870 -0.526 0.000 1.103 306 L CA 0.890 55.678 54.840 -0.086 0.000 0.769 306 L CB -0.300 41.793 42.059 0.056 0.000 0.908 306 L HN 0.462 nan 8.230 nan 0.000 0.438 307 A N -2.327 120.113 122.820 -0.634 0.000 2.307 307 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 307 A C 0.777 178.196 177.584 -0.274 0.000 1.228 307 A CA -0.203 51.333 52.037 -0.835 0.000 0.857 307 A CB -0.679 18.016 19.000 -0.509 0.000 0.897 307 A HN 0.303 nan 8.150 nan 0.000 0.495 308 H N 0.611 119.566 119.070 -0.192 0.000 2.732 308 H HA 0.121 4.677 4.556 -0.000 0.000 0.351 308 H C -1.746 173.575 175.328 -0.012 0.000 1.090 308 H CA -1.235 54.779 56.048 -0.056 0.000 1.431 308 H CB 1.287 31.050 29.762 0.002 0.000 1.447 308 H HN 0.018 nan 8.280 nan 0.000 0.582 309 P HA -0.212 nan 4.420 nan 0.000 0.217 309 P C 1.198 178.554 177.300 0.093 0.000 1.148 309 P CA 1.165 64.185 63.100 -0.133 0.000 0.828 309 P CB -0.214 31.352 31.700 -0.224 0.000 0.783 310 Y N 0.369 120.793 120.300 0.207 0.000 2.193 310 Y HA -0.157 4.393 4.550 -0.000 0.000 0.285 310 Y C 1.675 177.653 175.900 0.131 0.000 1.166 310 Y CA 1.447 59.663 58.100 0.194 0.000 1.181 310 Y CB -0.973 37.622 38.460 0.225 0.000 0.976 310 Y HN -0.130 nan 8.280 nan 0.000 0.520 311 L N 0.162 121.407 121.223 0.037 0.000 2.653 311 L HA 0.075 4.415 4.340 -0.000 0.000 0.231 311 L C 2.040 178.918 176.870 0.013 0.000 1.153 311 L CA 0.302 55.136 54.840 -0.009 0.000 0.933 311 L CB -0.387 41.778 42.059 0.177 0.000 1.175 311 L HN 0.197 nan 8.230 nan 0.000 0.473 312 E N 1.639 121.824 120.200 -0.024 0.000 2.169 312 E HA -0.341 4.009 4.350 -0.000 0.000 0.202 312 E C 1.875 178.412 176.600 -0.106 0.000 1.016 312 E CA 2.178 58.566 56.400 -0.019 0.000 0.817 312 E CB 0.135 29.811 29.700 -0.041 0.000 0.736 312 E HN 0.741 nan 8.360 nan 0.000 0.462 313 Q N -1.696 117.937 119.800 -0.279 0.000 2.451 313 Q HA -0.092 4.248 4.340 -0.000 0.000 0.206 313 Q C 0.822 176.421 176.000 -0.669 0.000 0.947 313 Q CA 0.962 56.478 55.803 -0.479 0.000 0.937 313 Q CB 0.041 28.413 28.738 -0.610 0.000 1.025 313 Q HN 0.344 nan 8.270 nan 0.000 0.511 314 Y N -1.498 118.636 120.300 -0.276 0.000 2.535 314 Y HA 0.173 4.723 4.550 -0.000 0.000 0.264 314 Y C 0.120 175.691 175.900 -0.548 0.000 1.087 314 Y CA -1.222 56.530 58.100 -0.579 0.000 1.285 314 Y CB 0.043 37.917 38.460 -0.976 0.000 1.200 314 Y HN 0.107 nan 8.280 nan 0.000 0.514 315 Y N 3.118 123.319 120.300 -0.164 0.000 2.805 315 Y HA 0.151 4.701 4.550 -0.000 0.000 0.331 315 Y C -0.450 175.477 175.900 0.046 0.000 1.241 315 Y CA -0.069 58.079 58.100 0.079 0.000 1.546 315 Y CB 0.035 38.559 38.460 0.108 0.000 1.248 315 Y HN 0.118 nan 8.280 nan 0.000 0.559 316 D N 8.645 128.908 120.400 -0.229 0.000 2.337 316 D HA 0.241 4.881 4.640 -0.000 0.000 0.238 316 D C -2.452 173.674 176.300 -0.289 0.000 1.331 316 D CA -1.686 52.127 54.000 -0.312 0.000 0.967 316 D CB 1.326 42.067 40.800 -0.098 0.000 1.382 316 D HN 0.279 nan 8.370 nan 0.000 0.549 317 P HA -0.041 nan 4.420 nan 0.000 0.242 317 P C 0.958 178.217 177.300 -0.069 0.000 1.197 317 P CA 0.435 63.407 63.100 -0.213 0.000 0.765 317 P CB 0.153 31.730 31.700 -0.205 0.000 0.936 318 S N -1.601 114.050 115.700 -0.081 0.000 2.558 318 S HA 0.010 4.480 4.470 -0.000 0.000 0.217 318 S C 0.967 175.566 174.600 -0.002 0.000 0.975 318 S CA 0.269 58.451 58.200 -0.029 0.000 0.912 318 S CB -0.607 62.572 63.200 -0.036 0.000 0.776 318 S HN -0.062 nan 8.310 nan 0.000 0.526 319 D N 0.974 121.380 120.400 0.010 0.000 2.804 319 D HA 0.279 4.919 4.640 -0.000 0.000 0.308 319 D C -0.853 175.499 176.300 0.087 0.000 1.371 319 D CA -0.142 53.883 54.000 0.042 0.000 0.823 319 D CB 0.299 41.126 40.800 0.046 0.000 1.126 319 D HN 0.403 nan 8.370 nan 0.000 0.467 320 E N 0.937 121.194 120.200 0.096 0.000 2.914 320 E HA 0.271 4.621 4.350 -0.000 0.000 0.246 320 E C -2.478 174.220 176.600 0.163 0.000 1.146 320 E CA -1.718 54.769 56.400 0.146 0.000 0.803 320 E CB 1.580 31.382 29.700 0.170 0.000 1.409 320 E HN 0.142 nan 8.360 nan 0.000 0.392 321 P HA 0.092 nan 4.420 nan 0.000 0.269 321 P C -0.322 177.179 177.300 0.335 0.000 1.215 321 P CA -0.082 63.146 63.100 0.213 0.000 0.780 321 P CB 0.547 32.351 31.700 0.172 0.000 0.898 322 I N -1.624 119.089 120.570 0.237 0.000 2.863 322 I HA 0.798 4.968 4.170 -0.000 0.000 0.311 322 I C -0.166 175.967 176.117 0.027 0.000 1.026 322 I CA -1.727 59.644 61.300 0.119 0.000 1.077 322 I CB 1.789 39.811 38.000 0.037 0.000 1.262 322 I HN 0.210 nan 8.210 nan 0.000 0.461 323 A N 2.534 125.140 122.820 -0.357 0.000 2.498 323 A HA 0.181 4.501 4.320 -0.000 0.000 0.239 323 A C 0.770 178.325 177.584 -0.049 0.000 1.068 323 A CA -0.039 51.816 52.037 -0.304 0.000 0.766 323 A CB 0.091 18.851 19.000 -0.399 0.000 1.003 323 A HN 0.905 nan 8.150 nan 0.000 0.497 324 E N 1.066 121.283 120.200 0.028 0.000 2.046 324 E HA 0.177 4.527 4.350 -0.000 0.000 0.190 324 E C 0.807 177.425 176.600 0.029 0.000 0.982 324 E CA 1.619 58.044 56.400 0.040 0.000 0.800 324 E CB -0.026 29.707 29.700 0.055 0.000 0.756 324 E HN 0.795 nan 8.360 nan 0.000 0.449 325 A N 0.989 123.831 122.820 0.036 0.000 2.350 325 A HA 0.594 4.914 4.320 -0.000 0.000 0.324 325 A C -2.551 175.081 177.584 0.081 0.000 1.118 325 A CA -1.638 50.421 52.037 0.037 0.000 0.783 325 A CB 0.673 19.680 19.000 0.011 0.000 1.236 325 A HN -0.095 nan 8.150 nan 0.000 0.457 326 P HA 0.446 nan 4.420 nan 0.000 0.276 326 P C -0.538 176.907 177.300 0.241 0.000 1.244 326 P CA -0.214 62.995 63.100 0.182 0.000 0.801 326 P CB 0.321 32.089 31.700 0.112 0.000 1.006 327 F N 0.680 120.664 119.950 0.057 0.000 2.390 327 F HA 0.412 4.939 4.527 -0.000 0.000 0.307 327 F C 1.319 177.159 175.800 0.067 0.000 1.227 327 F CA 0.278 58.325 58.000 0.078 0.000 1.179 327 F CB 0.665 39.696 39.000 0.052 0.000 1.280 327 F HN 0.028 nan 8.300 nan 0.000 0.548 328 K N 2.015 122.589 120.400 0.290 0.000 2.713 328 K HA 0.184 4.504 4.320 -0.000 0.000 0.304 328 K C -1.336 175.450 176.600 0.311 0.000 1.240 328 K CA -0.531 55.889 56.287 0.221 0.000 1.080 328 K CB -0.007 32.567 32.500 0.124 0.000 1.387 328 K HN 0.252 nan 8.250 nan 0.000 0.527 329 F N 2.381 122.392 119.950 0.102 0.000 2.628 329 F HA -0.014 4.513 4.527 0.000 0.000 0.346 329 F C 1.807 177.628 175.800 0.036 0.000 1.188 329 F CA 0.668 58.715 58.000 0.078 0.000 1.376 329 F CB 0.662 39.706 39.000 0.074 0.000 1.104 329 F HN 0.519 nan 8.300 nan 0.000 0.616 330 D N 0.768 121.194 120.400 0.045 0.000 2.473 330 D HA -0.009 4.631 4.640 -0.000 0.000 0.242 330 D C 0.917 177.185 176.300 -0.053 0.000 1.106 330 D CA 0.334 54.324 54.000 -0.018 0.000 0.854 330 D CB -0.177 40.593 40.800 -0.051 0.000 1.192 330 D HN 0.486 nan 8.370 nan 0.000 0.503 331 M N 0.722 120.249 119.600 -0.121 0.000 2.404 331 M HA 0.235 4.715 4.480 -0.000 0.000 0.271 331 M C 0.340 176.641 176.300 0.002 0.000 1.128 331 M CA -0.600 54.655 55.300 -0.076 0.000 0.982 331 M CB 0.312 32.840 32.600 -0.120 0.000 1.445 331 M HN -0.164 nan 8.290 nan 0.000 0.495 332 E N 2.505 122.754 120.200 0.082 0.000 2.485 332 E HA -0.055 4.295 4.350 -0.000 0.000 0.266 332 E C 0.413 177.060 176.600 0.078 0.000 1.090 332 E CA 0.578 57.074 56.400 0.159 0.000 0.987 332 E CB 0.577 30.389 29.700 0.187 0.000 0.974 332 E HN 0.676 nan 8.360 nan 0.000 0.455 333 L N -0.201 121.068 121.223 0.077 0.000 3.803 333 L HA -0.264 4.076 4.340 -0.000 0.000 0.407 333 L C -0.699 176.206 176.870 0.058 0.000 0.735 333 L CA 1.158 56.031 54.840 0.054 0.000 2.621 333 L CB -1.591 40.484 42.059 0.026 0.000 1.075 333 L HN 0.752 nan 8.230 nan 0.000 0.644 334 D N 0.445 120.880 120.400 0.058 0.000 4.669 334 D HA -0.092 4.548 4.640 -0.000 0.000 0.240 334 D C -0.030 176.284 176.300 0.023 0.000 1.111 334 D CA 1.149 55.174 54.000 0.043 0.000 1.179 334 D CB -0.613 40.216 40.800 0.048 0.000 0.750 334 D HN 0.451 nan 8.370 nan 0.000 0.360 335 D N 0.344 120.751 120.400 0.013 0.000 2.497 335 D HA 0.066 4.706 4.640 -0.000 0.000 0.256 335 D C 0.251 176.549 176.300 -0.003 0.000 1.273 335 D CA -0.108 53.894 54.000 0.004 0.000 0.812 335 D CB 0.687 41.488 40.800 0.002 0.000 1.190 335 D HN 0.110 nan 8.370 nan 0.000 0.524 336 L N 3.197 124.418 121.223 -0.003 0.000 2.312 336 L HA 0.380 4.720 4.340 -0.000 0.000 0.281 336 L C -1.968 174.898 176.870 -0.008 0.000 1.070 336 L CA -1.799 53.036 54.840 -0.008 0.000 0.805 336 L CB 0.575 42.629 42.059 -0.009 0.000 1.174 336 L HN -0.207 nan 8.230 nan 0.000 0.434 337 P HA 0.081 nan 4.420 nan 0.000 0.272 337 P C 0.083 177.377 177.300 -0.011 0.000 1.230 337 P CA -0.458 62.632 63.100 -0.017 0.000 0.788 337 P CB 0.517 32.203 31.700 -0.023 0.000 0.949 338 K N 1.102 121.494 120.400 -0.014 0.000 2.211 338 K HA -0.161 4.159 4.320 -0.000 0.000 0.203 338 K C 1.016 177.626 176.600 0.015 0.000 1.050 338 K CA 1.509 57.801 56.287 0.007 0.000 0.945 338 K CB -0.312 32.182 32.500 -0.010 0.000 0.732 338 K HN 0.157 nan 8.250 nan 0.000 0.451 339 E N 1.233 121.422 120.200 -0.018 0.000 2.150 339 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 339 E C 1.876 178.455 176.600 -0.035 0.000 0.985 339 E CA 0.908 57.284 56.400 -0.041 0.000 0.814 339 E CB 0.047 29.714 29.700 -0.054 0.000 0.752 339 E HN 0.217 nan 8.360 nan 0.000 0.466 340 K N 0.354 120.744 120.400 -0.018 0.000 2.098 340 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 340 K C 1.954 178.560 176.600 0.009 0.000 1.051 340 K CA 0.495 56.775 56.287 -0.012 0.000 0.957 340 K CB -0.088 32.404 32.500 -0.014 0.000 0.738 340 K HN 0.180 nan 8.250 nan 0.000 0.447 341 L N 1.095 122.333 121.223 0.025 0.000 2.083 341 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 341 L C 2.654 179.586 176.870 0.103 0.000 1.083 341 L CA 1.332 56.205 54.840 0.055 0.000 0.752 341 L CB -0.383 41.712 42.059 0.061 0.000 0.899 341 L HN 0.168 nan 8.230 nan 0.000 0.433 342 K N 0.197 120.661 120.400 0.108 0.000 2.103 342 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 342 K C 1.971 178.604 176.600 0.056 0.000 1.048 342 K CA 1.403 57.751 56.287 0.101 0.000 0.930 342 K CB 0.053 32.504 32.500 -0.082 0.000 0.716 342 K HN 0.320 nan 8.250 nan 0.000 0.444 343 E N 0.699 120.913 120.200 0.025 0.000 2.031 343 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 343 E C 2.164 178.842 176.600 0.129 0.000 0.994 343 E CA 1.472 57.909 56.400 0.061 0.000 0.800 343 E CB -0.218 29.494 29.700 0.018 0.000 0.752 343 E HN 0.342 nan 8.360 nan 0.000 0.447 344 L N 0.798 122.070 121.223 0.083 0.000 2.013 344 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 344 L C 2.641 179.575 176.870 0.107 0.000 1.073 344 L CA 1.193 56.074 54.840 0.069 0.000 0.753 344 L CB -0.668 41.407 42.059 0.027 0.000 0.890 344 L HN 0.152 nan 8.230 nan 0.000 0.432 345 I N -1.004 119.657 120.570 0.152 0.000 2.163 345 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 345 I C 2.535 178.785 176.117 0.221 0.000 1.085 345 I CA 1.532 62.951 61.300 0.199 0.000 1.347 345 I CB -0.391 37.794 38.000 0.307 0.000 1.044 345 I HN 0.101 nan 8.210 nan 0.000 0.408 346 F N 1.941 121.922 119.950 0.053 0.000 2.095 346 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 346 F C 2.605 178.424 175.800 0.032 0.000 1.104 346 F CA 1.741 59.756 58.000 0.024 0.000 1.232 346 F CB -0.289 38.694 39.000 -0.028 0.000 0.987 346 F HN 0.054 nan 8.300 nan 0.000 0.475 347 E N -0.043 120.225 120.200 0.112 0.000 2.038 347 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 347 E C 2.100 178.687 176.600 -0.022 0.000 1.000 347 E CA 1.651 58.057 56.400 0.010 0.000 0.803 347 E CB -0.638 29.087 29.700 0.041 0.000 0.750 347 E HN 0.445 nan 8.360 nan 0.000 0.448 348 E N 0.281 120.498 120.200 0.027 0.000 2.347 348 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 348 E C 1.634 178.274 176.600 0.067 0.000 1.008 348 E CA 1.296 57.719 56.400 0.039 0.000 0.852 348 E CB -0.027 29.711 29.700 0.063 0.000 0.783 348 E HN 0.289 nan 8.360 nan 0.000 0.505 349 T N -3.289 111.298 114.554 0.053 0.000 3.107 349 T HA 0.311 4.661 4.350 -0.000 0.000 0.249 349 T C 1.700 176.436 174.700 0.059 0.000 1.096 349 T CA 0.328 62.496 62.100 0.114 0.000 1.012 349 T CB 0.410 69.336 68.868 0.096 0.000 0.977 349 T HN 0.124 nan 8.240 nan 0.000 0.527 350 A N 2.178 124.951 122.820 -0.078 0.000 1.969 350 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 350 A C 2.382 179.901 177.584 -0.108 0.000 1.169 350 A CA 1.074 53.032 52.037 -0.132 0.000 0.635 350 A CB -0.764 18.129 19.000 -0.177 0.000 0.810 350 A HN 0.488 nan 8.150 nan 0.000 0.445 351 R N -1.720 118.683 120.500 -0.162 0.000 2.316 351 R HA -0.199 4.141 4.340 -0.000 0.000 0.257 351 R C 0.256 176.214 176.300 -0.570 0.000 1.198 351 R CA 1.797 57.662 56.100 -0.393 0.000 1.026 351 R CB -0.324 29.641 30.300 -0.557 0.000 0.872 351 R HN 0.579 nan 8.270 nan 0.000 0.482 352 F N -0.902 119.031 119.950 -0.028 0.000 2.688 352 F HA 0.264 4.791 4.527 -0.000 0.000 0.310 352 F C 0.340 176.132 175.800 -0.014 0.000 1.098 352 F CA -0.650 57.345 58.000 -0.008 0.000 1.228 352 F CB 0.625 39.634 39.000 0.014 0.000 1.042 352 F HN -0.182 nan 8.300 nan 0.000 0.557 353 Q N 1.946 121.789 119.800 0.072 0.000 2.230 353 Q HA 0.327 4.667 4.340 -0.000 0.000 0.248 353 Q C -1.568 174.440 176.000 0.014 0.000 0.915 353 Q CA -1.537 54.286 55.803 0.033 0.000 0.900 353 Q CB 0.677 29.396 28.738 -0.032 0.000 1.229 353 Q HN 0.096 nan 8.270 nan 0.000 0.439 354 P HA 0.000 nan 4.420 nan 0.000 0.216 354 P CA 0.000 63.106 63.100 0.010 0.000 0.800 354 P CB 0.000 31.710 31.700 0.016 0.000 0.726