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 2wwt_1_C DATA FIRST_RESID 3 DATA SEQUENCE KFRLIPYKQV DKVSALSEVP MGVEIVEAPA VWRASAKGAG QIIGVIDTGC DATA SEQUENCE QVDHPDLAER IIGGVNLTTD YGGDETNFSD NNGHGTHVAG TVAAAETGSG DATA SEQUENCE VVGVAPKADL FIIKALSGDG SGEMGWIAKA IRYAVDWRGP KGEQMRIITM DATA SEQUENCE SLGGPTDSEE LHDAVKYAVS NNVSVVCAAG NXXXXXXXXX EFAYPAAYNE DATA SEQUENCE VIAVGAVDFD LRLSXXXXXX XEIDIVAPGV GIKSTYLDSG YAELSGTAMA DATA SEQUENCE APHVAGALAL IINLAEDAFK RSLSETEIYA QLVRRATPIG FTAQAEGNGF DATA SEQUENCE LTLDLVERIT GQFTEK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.285 56.287 -0.002 0.000 0.838 3 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 4 F N 1.520 121.414 119.950 -0.094 0.000 2.493 4 F HA 0.622 5.149 4.527 -0.000 0.000 0.329 4 F C 0.211 176.022 175.800 0.018 0.000 1.126 4 F CA -0.393 57.589 58.000 -0.029 0.000 0.937 4 F CB 1.773 40.771 39.000 -0.003 0.000 1.146 4 F HN 0.189 nan 8.300 nan 0.000 0.442 5 R N 1.997 122.600 120.500 0.172 0.000 2.888 5 R HA 0.596 4.936 4.340 -0.000 0.000 0.264 5 R C -1.603 174.846 176.300 0.248 0.000 1.045 5 R CA -1.447 54.769 56.100 0.194 0.000 0.962 5 R CB 1.645 32.055 30.300 0.183 0.000 1.210 5 R HN 0.286 nan 8.270 nan 0.000 0.479 6 L N 2.125 123.439 121.223 0.151 0.000 2.453 6 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 6 L C 0.329 177.186 176.870 -0.022 0.000 1.182 6 L CA 0.190 55.053 54.840 0.039 0.000 0.858 6 L CB 0.105 42.139 42.059 -0.042 0.000 1.120 6 L HN 0.452 nan 8.230 nan 0.000 0.474 7 I N 5.614 126.079 120.570 -0.175 0.000 2.775 7 I HA -0.029 4.141 4.170 -0.000 0.000 0.290 7 I C -1.718 174.207 176.117 -0.319 0.000 1.203 7 I CA -1.184 59.790 61.300 -0.543 0.000 1.433 7 I CB 0.041 37.824 38.000 -0.362 0.000 1.354 7 I HN 0.485 nan 8.210 nan 0.000 0.579 8 P HA 0.203 nan 4.420 nan 0.000 0.274 8 P C -1.498 175.738 177.300 -0.107 0.000 1.260 8 P CA 0.099 63.030 63.100 -0.282 0.000 0.793 8 P CB 0.465 32.005 31.700 -0.266 0.000 1.048 9 Y N -3.482 116.744 120.300 -0.122 0.000 2.604 9 Y HA 0.502 5.051 4.550 -0.000 0.000 0.331 9 Y C -1.125 174.733 175.900 -0.071 0.000 1.158 9 Y CA -1.411 56.633 58.100 -0.094 0.000 1.056 9 Y CB 0.665 39.076 38.460 -0.080 0.000 1.330 9 Y HN -0.014 nan 8.280 nan 0.000 0.457 10 K N 2.217 122.668 120.400 0.084 0.000 2.218 10 K HA 0.208 4.527 4.320 -0.000 0.000 0.276 10 K C -0.784 175.888 176.600 0.121 0.000 1.022 10 K CA -0.592 55.715 56.287 0.034 0.000 0.946 10 K CB 1.483 33.994 32.500 0.019 0.000 1.000 10 K HN 0.815 nan 8.250 nan 0.000 0.468 11 Q N 2.989 122.828 119.800 0.065 0.000 2.398 11 Q HA 0.141 4.481 4.340 -0.000 0.000 0.251 11 Q C 0.406 176.421 176.000 0.025 0.000 0.999 11 Q CA -0.172 55.669 55.803 0.062 0.000 0.874 11 Q CB 1.105 29.873 28.738 0.049 0.000 1.215 11 Q HN 0.384 nan 8.270 nan 0.000 0.470 12 V N 2.615 122.541 119.914 0.021 0.000 2.426 12 V HA 0.067 4.186 4.120 -0.000 0.000 0.242 12 V C 0.547 176.655 176.094 0.024 0.000 1.036 12 V CA 0.990 63.305 62.300 0.026 0.000 1.044 12 V CB 0.101 31.947 31.823 0.037 0.000 0.688 12 V HN 0.669 nan 8.190 nan 0.000 0.462 13 D N -1.101 119.311 120.400 0.020 0.000 2.654 13 D HA 0.407 5.047 4.640 -0.000 0.000 0.231 13 D C -1.112 175.200 176.300 0.020 0.000 1.239 13 D CA -0.630 53.387 54.000 0.028 0.000 0.790 13 D CB 1.937 42.761 40.800 0.040 0.000 1.480 13 D HN 0.113 nan 8.370 nan 0.000 0.442 14 K N 2.618 123.043 120.400 0.041 0.000 2.637 14 K HA 0.567 4.886 4.320 -0.000 0.000 0.248 14 K C -1.856 174.806 176.600 0.104 0.000 0.971 14 K CA -0.668 55.656 56.287 0.061 0.000 0.858 14 K CB 1.212 33.745 32.500 0.056 0.000 1.170 14 K HN 0.249 nan 8.250 nan 0.000 0.443 15 V N 1.682 121.685 119.914 0.148 0.000 2.680 15 V HA 0.320 4.440 4.120 -0.000 0.000 0.309 15 V C 0.915 177.149 176.094 0.233 0.000 1.052 15 V CA -0.854 61.541 62.300 0.158 0.000 0.908 15 V CB 1.523 33.433 31.823 0.145 0.000 1.001 15 V HN 0.834 nan 8.190 nan 0.000 0.431 16 S N 1.478 117.291 115.700 0.188 0.000 2.446 16 S HA 0.364 4.834 4.470 -0.000 0.000 0.225 16 S C 0.684 175.450 174.600 0.276 0.000 1.016 16 S CA 0.830 59.139 58.200 0.181 0.000 0.943 16 S CB 0.045 63.307 63.200 0.104 0.000 0.786 16 S HN 1.121 nan 8.310 nan 0.000 0.508 17 A N 0.284 123.263 122.820 0.265 0.000 2.386 17 A HA 0.869 5.189 4.320 -0.000 0.000 0.308 17 A C -1.152 176.490 177.584 0.097 0.000 1.128 17 A CA -0.621 51.569 52.037 0.255 0.000 0.789 17 A CB 1.222 20.299 19.000 0.127 0.000 1.325 17 A HN 0.441 nan 8.150 nan 0.000 0.437 18 L N -0.274 120.881 121.223 -0.114 0.000 2.845 18 L HA 0.520 4.860 4.340 -0.000 0.000 0.256 18 L C -1.006 175.708 176.870 -0.260 0.000 0.968 18 L CA -0.198 54.466 54.840 -0.294 0.000 0.944 18 L CB 2.181 43.877 42.059 -0.604 0.000 1.494 18 L HN 0.856 nan 8.230 nan 0.000 0.419 19 S N 2.541 118.141 115.700 -0.167 0.000 2.511 19 S HA 0.570 5.039 4.470 -0.000 0.000 0.233 19 S C -1.387 173.169 174.600 -0.075 0.000 1.104 19 S CA -0.242 57.895 58.200 -0.105 0.000 1.129 19 S CB 0.514 63.684 63.200 -0.050 0.000 1.159 19 S HN 0.707 nan 8.310 nan 0.000 0.451 20 E N 1.398 121.553 120.200 -0.075 0.000 2.432 20 E HA 0.453 4.803 4.350 -0.000 0.000 0.279 20 E C -1.782 174.811 176.600 -0.011 0.000 1.099 20 E CA -1.117 55.260 56.400 -0.040 0.000 0.859 20 E CB 0.846 30.515 29.700 -0.051 0.000 1.402 20 E HN 0.228 nan 8.360 nan 0.000 0.451 21 V N 1.760 121.683 119.914 0.015 0.000 2.383 21 V HA 0.346 4.466 4.120 -0.000 0.000 0.275 21 V C -2.224 173.884 176.094 0.024 0.000 1.036 21 V CA -1.648 60.686 62.300 0.056 0.000 0.889 21 V CB 0.884 32.755 31.823 0.081 0.000 0.985 21 V HN 0.542 nan 8.190 nan 0.000 0.459 22 P HA 0.105 nan 4.420 nan 0.000 0.268 22 P C 0.853 178.176 177.300 0.039 0.000 1.204 22 P CA -0.112 63.016 63.100 0.047 0.000 0.768 22 P CB 0.547 32.305 31.700 0.096 0.000 0.842 23 M N 3.131 122.697 119.600 -0.058 0.000 2.202 23 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 23 M C 1.663 177.938 176.300 -0.042 0.000 1.063 23 M CA 2.604 57.781 55.300 -0.205 0.000 1.097 23 M CB -0.946 31.295 32.600 -0.598 0.000 1.382 23 M HN 0.395 nan 8.290 nan 0.000 0.413 24 G N -0.617 108.314 108.800 0.218 0.000 2.534 24 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.217 24 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.217 24 G C 1.236 176.215 174.900 0.132 0.000 1.128 24 G CA 0.826 46.088 45.100 0.271 0.000 0.784 24 G HN 0.422 nan 8.290 nan 0.000 0.542 25 V N 0.575 120.601 119.914 0.188 0.000 2.379 25 V HA -0.086 4.034 4.120 -0.000 0.000 0.243 25 V C 2.554 178.649 176.094 0.001 0.000 1.035 25 V CA 1.813 64.201 62.300 0.146 0.000 1.035 25 V CB -0.510 31.418 31.823 0.175 0.000 0.673 25 V HN 0.409 nan 8.190 nan 0.000 0.457 26 E N 0.014 120.198 120.200 -0.028 0.000 2.118 26 E HA -0.218 4.131 4.350 -0.000 0.000 0.195 26 E C 2.172 178.744 176.600 -0.046 0.000 0.992 26 E CA 1.595 57.944 56.400 -0.087 0.000 0.804 26 E CB -0.091 29.560 29.700 -0.081 0.000 0.741 26 E HN 0.519 nan 8.360 nan 0.000 0.458 27 I N 0.258 120.846 120.570 0.031 0.000 2.584 27 I HA -0.133 4.037 4.170 -0.000 0.000 0.255 27 I C 2.027 178.253 176.117 0.182 0.000 1.145 27 I CA 0.514 61.884 61.300 0.117 0.000 1.462 27 I CB 0.290 38.412 38.000 0.204 0.000 1.102 27 I HN -0.016 nan 8.210 nan 0.000 0.433 28 V N 0.497 120.460 119.914 0.082 0.000 2.970 28 V HA -0.154 3.966 4.120 -0.000 0.000 0.260 28 V C 1.092 177.137 176.094 -0.081 0.000 1.100 28 V CA 1.569 63.821 62.300 -0.081 0.000 1.122 28 V CB -0.538 31.210 31.823 -0.124 0.000 0.721 28 V HN 0.605 nan 8.190 nan 0.000 0.483 29 E N -2.588 117.567 120.200 -0.075 0.000 3.855 29 E HA -0.206 4.144 4.350 -0.000 0.000 0.341 29 E C 1.182 177.658 176.600 -0.207 0.000 0.773 29 E CA 0.454 56.785 56.400 -0.115 0.000 1.318 29 E CB -1.535 28.126 29.700 -0.064 0.000 1.664 29 E HN 0.552 nan 8.360 nan 0.000 0.388 30 A N 0.190 122.847 122.820 -0.272 0.000 1.877 30 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 30 A C -0.515 176.524 177.584 -0.909 0.000 1.186 30 A CA 1.624 53.422 52.037 -0.398 0.000 0.620 30 A CB -0.914 17.940 19.000 -0.243 0.000 0.822 30 A HN 0.295 nan 8.150 nan 0.000 0.443 31 P HA -0.184 nan 4.420 nan 0.000 0.216 31 P C 1.622 178.601 177.300 -0.536 0.000 1.150 31 P CA 1.987 64.251 63.100 -1.393 0.000 0.843 31 P CB -0.137 31.005 31.700 -0.931 0.000 0.787 32 A N -1.259 121.357 122.820 -0.341 0.000 2.070 32 A HA -0.112 4.207 4.320 -0.000 0.000 0.220 32 A C 2.174 179.708 177.584 -0.084 0.000 1.159 32 A CA 1.683 53.626 52.037 -0.155 0.000 0.656 32 A CB -1.163 17.768 19.000 -0.115 0.000 0.800 32 A HN 0.210 nan 8.150 nan 0.000 0.453 33 V N -2.284 117.571 119.914 -0.099 0.000 3.432 33 V HA 0.056 4.175 4.120 -0.000 0.000 0.298 33 V C 1.454 177.621 176.094 0.122 0.000 1.464 33 V CA -0.388 61.912 62.300 0.001 0.000 1.046 33 V CB -0.446 31.370 31.823 -0.012 0.000 0.887 33 V HN 0.694 nan 8.190 nan 0.000 0.441 34 W N 1.042 122.350 121.300 0.012 0.000 2.317 34 W HA -0.196 4.464 4.660 -0.000 0.000 0.318 34 W C 2.541 179.068 176.519 0.012 0.000 1.227 34 W CA 1.979 59.332 57.345 0.013 0.000 1.269 34 W CB -0.873 28.595 29.460 0.012 0.000 1.155 34 W HN 0.252 nan 8.180 nan 0.000 0.484 35 R N 0.539 121.194 120.500 0.259 0.000 2.081 35 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 35 R C 2.060 178.423 176.300 0.105 0.000 1.131 35 R CA 1.999 58.190 56.100 0.151 0.000 0.960 35 R CB -0.576 29.790 30.300 0.111 0.000 0.856 35 R HN 0.020 nan 8.270 nan 0.000 0.436 36 A N 0.140 123.018 122.820 0.097 0.000 2.167 36 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 36 A C 1.623 179.251 177.584 0.074 0.000 1.151 36 A CA 1.030 53.108 52.037 0.069 0.000 0.735 36 A CB 0.012 19.043 19.000 0.051 0.000 0.802 36 A HN 0.518 nan 8.150 nan 0.000 0.467 37 S N -1.766 113.994 115.700 0.101 0.000 2.568 37 S HA 0.501 4.971 4.470 -0.000 0.000 0.232 37 S C 0.904 175.552 174.600 0.080 0.000 0.975 37 S CA 0.644 58.902 58.200 0.095 0.000 0.949 37 S CB -0.151 63.122 63.200 0.122 0.000 0.829 37 S HN 1.747 nan 8.310 nan 0.000 0.479 38 A N 2.376 125.238 122.820 0.070 0.000 2.624 38 A HA -0.270 4.050 4.320 -0.000 0.000 0.302 38 A C 1.113 178.700 177.584 0.004 0.000 1.504 38 A CA 1.231 53.288 52.037 0.032 0.000 0.804 38 A CB -2.405 16.608 19.000 0.023 0.000 1.020 38 A HN 0.689 nan 8.150 nan 0.000 0.444 39 K N -3.539 116.871 120.400 0.017 0.000 3.193 39 K HA -0.299 4.021 4.320 -0.000 0.000 0.294 39 K C 1.290 177.865 176.600 -0.041 0.000 1.185 39 K CA 1.322 57.557 56.287 -0.086 0.000 0.866 39 K CB -2.054 30.279 32.500 -0.279 0.000 1.227 39 K HN 2.443 nan 8.250 nan 0.000 0.467 40 G N -0.945 107.866 108.800 0.018 0.000 2.211 40 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.201 40 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.201 40 G C 0.211 175.122 174.900 0.019 0.000 0.997 40 G CA 0.180 45.296 45.100 0.027 0.000 0.652 40 G HN 0.802 nan 8.290 nan 0.000 0.500 41 A N 0.041 122.866 122.820 0.008 0.000 2.498 41 A HA 0.641 4.961 4.320 -0.000 0.000 0.239 41 A C 2.008 179.605 177.584 0.023 0.000 1.068 41 A CA 2.227 54.269 52.037 0.009 0.000 0.766 41 A CB 0.088 19.087 19.000 -0.000 0.000 1.003 41 A HN 2.377 nan 8.150 nan 0.000 0.497 42 G N 0.568 109.385 108.800 0.028 0.000 2.284 42 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.230 42 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.230 42 G C 0.230 175.155 174.900 0.042 0.000 1.021 42 G CA 0.343 45.463 45.100 0.034 0.000 0.619 42 G HN 0.882 nan 8.290 nan 0.000 0.510 43 Q N 0.108 119.933 119.800 0.042 0.000 2.226 43 Q HA 0.794 5.134 4.340 -0.000 0.000 0.256 43 Q C -0.293 175.737 176.000 0.051 0.000 0.962 43 Q CA -0.299 55.532 55.803 0.047 0.000 0.887 43 Q CB 2.131 30.895 28.738 0.043 0.000 1.282 43 Q HN 0.515 nan 8.270 nan 0.000 0.449 44 I N 1.499 122.102 120.570 0.055 0.000 2.533 44 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 44 I C -0.815 175.323 176.117 0.036 0.000 1.056 44 I CA -0.626 60.705 61.300 0.052 0.000 1.057 44 I CB 1.866 39.912 38.000 0.075 0.000 1.240 44 I HN 0.395 nan 8.210 nan 0.000 0.423 45 I N 4.672 125.257 120.570 0.024 0.000 2.362 45 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 45 I C 0.662 176.789 176.117 0.017 0.000 0.994 45 I CA -0.081 61.232 61.300 0.022 0.000 1.158 45 I CB 1.683 39.692 38.000 0.016 0.000 1.315 45 I HN 0.627 nan 8.210 nan 0.000 0.451 46 G N 5.730 114.547 108.800 0.029 0.000 2.355 46 G HA2 0.479 4.439 3.960 -0.000 0.000 0.276 46 G HA3 0.479 4.439 3.960 -0.000 0.000 0.276 46 G C -0.462 174.455 174.900 0.027 0.000 1.198 46 G CA -0.252 44.875 45.100 0.045 0.000 0.876 46 G HN 0.389 nan 8.290 nan 0.000 0.478 47 V N 5.059 124.968 119.914 -0.008 0.000 2.275 47 V HA 0.238 4.358 4.120 -0.000 0.000 0.272 47 V C 0.288 176.382 176.094 -0.001 0.000 1.028 47 V CA -0.579 61.717 62.300 -0.007 0.000 0.810 47 V CB 0.716 32.520 31.823 -0.032 0.000 1.043 47 V HN 0.614 nan 8.190 nan 0.000 0.453 48 I N 4.934 125.529 120.570 0.043 0.000 2.322 48 I HA 0.448 4.617 4.170 -0.000 0.000 0.292 48 I C 0.268 176.442 176.117 0.096 0.000 1.060 48 I CA 0.667 62.003 61.300 0.060 0.000 1.309 48 I CB 0.467 38.517 38.000 0.083 0.000 1.415 48 I HN 0.679 nan 8.210 nan 0.000 0.492 49 D N 2.590 123.047 120.400 0.096 0.000 4.216 49 D HA -0.016 4.623 4.640 -0.000 0.000 0.363 49 D C 0.495 176.876 176.300 0.134 0.000 1.625 49 D CA 0.086 54.174 54.000 0.147 0.000 0.968 49 D CB 0.950 41.855 40.800 0.175 0.000 1.502 49 D HN 0.391 nan 8.370 nan 0.000 0.617 50 T N -0.715 113.934 114.554 0.159 0.000 3.122 50 T HA 0.531 4.881 4.350 -0.000 0.000 0.250 50 T C 0.932 175.708 174.700 0.126 0.000 1.067 50 T CA 1.247 63.433 62.100 0.144 0.000 0.966 50 T CB 0.138 69.108 68.868 0.169 0.000 1.002 50 T HN 0.911 nan 8.240 nan 0.000 0.542 51 G N -0.401 108.464 108.800 0.107 0.000 2.526 51 G HA2 0.053 4.013 3.960 -0.000 0.000 0.250 51 G HA3 0.053 4.013 3.960 -0.000 0.000 0.250 51 G C -0.670 174.287 174.900 0.095 0.000 1.289 51 G CA -0.598 44.577 45.100 0.125 0.000 0.947 51 G HN 0.810 nan 8.290 nan 0.000 0.517 52 C N -0.799 118.571 119.300 0.117 0.000 3.090 52 C HA 0.754 5.214 4.460 -0.000 0.000 0.305 52 C C 0.226 175.231 174.990 0.023 0.000 1.292 52 C CA -0.331 58.724 59.018 0.060 0.000 1.482 52 C CB 1.733 29.520 27.740 0.080 0.000 1.897 52 C HN 0.962 nan 8.230 nan 0.000 0.469 53 Q N 2.401 122.197 119.800 -0.006 0.000 2.402 53 Q HA 0.205 4.545 4.340 -0.000 0.000 0.238 53 Q C 0.788 176.794 176.000 0.009 0.000 1.126 53 Q CA -0.009 55.783 55.803 -0.017 0.000 0.904 53 Q CB 0.913 29.652 28.738 0.001 0.000 1.357 53 Q HN 0.767 nan 8.270 nan 0.000 0.491 54 V N 3.248 123.145 119.914 -0.030 0.000 2.278 54 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 54 V C 1.395 177.494 176.094 0.008 0.000 1.062 54 V CA 2.413 64.710 62.300 -0.006 0.000 1.038 54 V CB -0.554 31.200 31.823 -0.115 0.000 0.646 54 V HN 0.837 nan 8.190 nan 0.000 0.447 55 D N -1.799 118.590 120.400 -0.019 0.000 2.370 55 D HA -0.039 4.601 4.640 -0.000 0.000 0.230 55 D C 0.778 177.081 176.300 0.004 0.000 1.143 55 D CA -0.356 53.636 54.000 -0.015 0.000 0.834 55 D CB -0.801 39.970 40.800 -0.049 0.000 0.944 55 D HN 0.502 nan 8.370 nan 0.000 0.504 56 H N 2.018 121.055 119.070 -0.054 0.000 3.004 56 H HA 0.028 4.584 4.556 -0.000 0.000 0.316 56 H C -1.331 173.978 175.328 -0.032 0.000 1.014 56 H CA -1.122 54.891 56.048 -0.059 0.000 1.454 56 H CB 1.417 31.134 29.762 -0.074 0.000 1.472 56 H HN -0.062 nan 8.280 nan 0.000 0.571 57 P HA -0.150 nan 4.420 nan 0.000 0.220 57 P C 0.633 178.042 177.300 0.181 0.000 1.144 57 P CA 1.110 64.246 63.100 0.061 0.000 0.800 57 P CB 0.498 32.186 31.700 -0.020 0.000 0.772 58 D N -1.525 119.113 120.400 0.398 0.000 2.354 58 D HA 0.122 4.762 4.640 -0.000 0.000 0.209 58 D C 1.765 178.120 176.300 0.092 0.000 1.015 58 D CA 0.572 54.706 54.000 0.224 0.000 0.867 58 D CB 0.349 41.294 40.800 0.241 0.000 0.933 58 D HN 0.257 nan 8.370 nan 0.000 0.520 59 L N -0.658 120.622 121.223 0.095 0.000 2.766 59 L HA 0.323 4.663 4.340 -0.000 0.000 0.241 59 L C 2.265 179.160 176.870 0.041 0.000 1.080 59 L CA 0.188 55.045 54.840 0.028 0.000 0.909 59 L CB -0.105 41.942 42.059 -0.019 0.000 1.277 59 L HN -0.202 nan 8.230 nan 0.000 0.510 60 A N 1.919 124.777 122.820 0.062 0.000 1.971 60 A HA -0.278 4.042 4.320 -0.000 0.000 0.222 60 A C 2.069 179.676 177.584 0.037 0.000 1.182 60 A CA 2.565 54.630 52.037 0.046 0.000 0.649 60 A CB -0.467 18.554 19.000 0.035 0.000 0.818 60 A HN 0.671 nan 8.150 nan 0.000 0.458 61 E N -1.413 118.805 120.200 0.031 0.000 2.318 61 E HA 0.009 4.359 4.350 -0.000 0.000 0.193 61 E C 1.843 178.457 176.600 0.023 0.000 0.998 61 E CA 0.102 56.517 56.400 0.025 0.000 0.859 61 E CB -0.081 29.629 29.700 0.017 0.000 0.812 61 E HN 0.382 nan 8.360 nan 0.000 0.492 62 R N 0.962 121.472 120.500 0.017 0.000 2.148 62 R HA 0.120 4.460 4.340 -0.000 0.000 0.223 62 R C 0.751 177.063 176.300 0.020 0.000 1.088 62 R CA 0.473 56.579 56.100 0.010 0.000 0.985 62 R CB -0.284 30.013 30.300 -0.005 0.000 0.880 62 R HN 0.279 nan 8.270 nan 0.000 0.451 63 I N 3.438 124.025 120.570 0.028 0.000 2.363 63 I HA 0.028 4.198 4.170 -0.000 0.000 0.292 63 I C 1.925 178.075 176.117 0.054 0.000 1.075 63 I CA -0.023 61.293 61.300 0.026 0.000 1.333 63 I CB 0.897 38.927 38.000 0.049 0.000 1.415 63 I HN 0.028 nan 8.210 nan 0.000 0.502 64 I N 2.907 123.514 120.570 0.061 0.000 3.030 64 I HA 0.402 4.572 4.170 -0.000 0.000 0.270 64 I C 0.781 177.005 176.117 0.179 0.000 1.211 64 I CA 0.344 61.732 61.300 0.146 0.000 1.479 64 I CB 0.125 38.257 38.000 0.220 0.000 1.105 64 I HN 0.614 nan 8.210 nan 0.000 0.447 65 G N -0.121 108.664 108.800 -0.023 0.000 2.321 65 G HA2 0.514 4.473 3.960 -0.000 0.000 0.296 65 G HA3 0.514 4.473 3.960 -0.000 0.000 0.296 65 G C -0.994 173.057 174.900 -1.415 0.000 1.287 65 G CA -0.165 44.822 45.100 -0.189 0.000 0.846 65 G HN 0.656 nan 8.290 nan 0.000 0.508 66 G N -2.430 105.189 108.800 -1.968 0.000 2.313 66 G HA2 0.644 4.604 3.960 -0.000 0.000 0.296 66 G HA3 0.644 4.604 3.960 -0.000 0.000 0.296 66 G C -1.976 172.179 174.900 -1.242 0.000 1.356 66 G CA 0.558 44.099 45.100 -2.599 0.000 0.833 66 G HN 1.899 nan 8.290 nan 0.000 0.552 67 V N -0.154 119.266 119.914 -0.824 0.000 3.087 67 V HA 0.783 4.902 4.120 -0.000 0.000 0.306 67 V C -1.524 174.464 176.094 -0.176 0.000 1.187 67 V CA -1.052 61.062 62.300 -0.310 0.000 0.999 67 V CB 2.320 33.850 31.823 -0.489 0.000 1.049 67 V HN 1.025 nan 8.190 nan 0.000 0.431 68 N N 4.107 122.764 118.700 -0.072 0.000 2.469 68 N HA 0.479 5.219 4.740 -0.000 0.000 0.253 68 N C 0.095 175.475 175.510 -0.218 0.000 0.970 68 N CA -0.296 52.700 53.050 -0.090 0.000 0.940 68 N CB 1.302 39.792 38.487 0.007 0.000 1.128 68 N HN 0.653 nan 8.380 nan 0.000 0.503 69 L N 1.075 122.111 121.223 -0.312 0.000 2.556 69 L HA 0.224 4.563 4.340 -0.000 0.000 0.226 69 L C 0.814 177.099 176.870 -0.976 0.000 1.089 69 L CA 0.185 54.754 54.840 -0.452 0.000 0.864 69 L CB -0.058 41.823 42.059 -0.298 0.000 1.067 69 L HN 0.395 nan 8.230 nan 0.000 0.477 70 T N -0.128 113.843 114.554 -0.973 0.000 2.795 70 T HA -0.015 4.335 4.350 -0.000 0.000 0.314 70 T C 1.294 175.475 174.700 -0.865 0.000 1.069 70 T CA 0.515 61.791 62.100 -1.374 0.000 1.071 70 T CB 0.892 69.380 68.868 -0.633 0.000 0.988 70 T HN 0.297 nan 8.240 nan 0.000 0.543 71 T N -0.920 113.265 114.554 -0.616 0.000 3.278 71 T HA 0.169 4.518 4.350 -0.000 0.000 0.251 71 T C 0.057 174.633 174.700 -0.206 0.000 1.039 71 T CA -0.599 61.361 62.100 -0.234 0.000 0.935 71 T CB -0.198 68.669 68.868 -0.002 0.000 1.034 71 T HN 0.287 nan 8.240 nan 0.000 0.575 72 D N 1.567 121.755 120.400 -0.353 0.000 2.354 72 D HA 0.228 4.868 4.640 -0.000 0.000 0.247 72 D C 0.307 176.330 176.300 -0.461 0.000 1.138 72 D CA -0.538 53.141 54.000 -0.534 0.000 0.958 72 D CB 0.228 40.455 40.800 -0.956 0.000 1.144 72 D HN 0.376 nan 8.370 nan 0.000 0.458 73 Y N -0.482 119.793 120.300 -0.043 0.000 3.220 73 Y HA -0.187 4.363 4.550 -0.000 0.000 0.214 73 Y C 1.304 177.175 175.900 -0.049 0.000 1.166 73 Y CA 0.692 58.764 58.100 -0.048 0.000 1.264 73 Y CB -1.915 36.506 38.460 -0.064 0.000 1.324 73 Y HN 0.596 nan 8.280 nan 0.000 0.586 74 G N -1.851 106.969 108.800 0.033 0.000 2.725 74 G HA2 0.200 4.160 3.960 -0.000 0.000 0.100 74 G HA3 0.200 4.160 3.960 -0.000 0.000 0.100 74 G C 0.416 175.307 174.900 -0.014 0.000 2.315 74 G CA -0.229 44.881 45.100 0.017 0.000 1.153 74 G HN 1.003 nan 8.290 nan 0.000 0.325 75 G N 1.703 110.476 108.800 -0.044 0.000 2.391 75 G HA2 0.471 4.431 3.960 -0.000 0.000 0.305 75 G HA3 0.471 4.431 3.960 -0.000 0.000 0.305 75 G C -0.782 174.095 174.900 -0.038 0.000 1.072 75 G CA 0.691 45.746 45.100 -0.075 0.000 1.016 75 G HN 0.552 nan 8.290 nan 0.000 0.418 76 D N 1.580 121.986 120.400 0.009 0.000 2.295 76 D HA 0.130 4.770 4.640 -0.000 0.000 0.248 76 D C 1.030 177.345 176.300 0.024 0.000 1.154 76 D CA -0.547 53.465 54.000 0.020 0.000 0.857 76 D CB 1.284 42.103 40.800 0.032 0.000 1.117 76 D HN 0.440 nan 8.370 nan 0.000 0.468 77 E N 1.420 121.628 120.200 0.014 0.000 2.427 77 E HA -0.056 4.293 4.350 -0.000 0.000 0.196 77 E C 1.156 177.797 176.600 0.069 0.000 1.028 77 E CA 0.851 57.259 56.400 0.015 0.000 0.864 77 E CB 0.104 29.810 29.700 0.011 0.000 0.813 77 E HN 0.593 nan 8.360 nan 0.000 0.514 78 T N 0.100 114.693 114.554 0.065 0.000 3.067 78 T HA -0.040 4.310 4.350 -0.000 0.000 0.261 78 T C 0.908 175.588 174.700 -0.033 0.000 1.110 78 T CA 0.076 62.220 62.100 0.073 0.000 1.113 78 T CB -0.040 68.844 68.868 0.027 0.000 0.917 78 T HN -0.048 nan 8.240 nan 0.000 0.499 79 N N 1.752 120.431 118.700 -0.036 0.000 2.645 79 N HA 0.183 4.923 4.740 -0.000 0.000 0.233 79 N C -0.569 174.940 175.510 -0.001 0.000 1.058 79 N CA -1.145 51.802 53.050 -0.172 0.000 0.942 79 N CB -0.045 38.344 38.487 -0.164 0.000 1.210 79 N HN 0.415 nan 8.380 nan 0.000 0.512 80 F N 0.568 120.477 119.950 -0.068 0.000 2.837 80 F HA 0.502 5.029 4.527 -0.001 0.000 0.298 80 F C 0.289 176.062 175.800 -0.044 0.000 1.161 80 F CA -1.083 56.891 58.000 -0.043 0.000 1.353 80 F CB -0.845 38.061 39.000 -0.156 0.000 0.951 80 F HN -0.044 nan 8.300 nan 0.000 0.508 81 S N -0.228 115.356 115.700 -0.193 0.000 2.600 81 S HA 0.042 4.512 4.470 -0.000 0.000 0.265 81 S C -0.301 174.332 174.600 0.054 0.000 1.325 81 S CA -0.653 57.446 58.200 -0.168 0.000 1.002 81 S CB 0.838 63.823 63.200 -0.359 0.000 0.921 81 S HN 0.361 nan 8.310 nan 0.000 0.554 82 D N 0.808 121.220 120.400 0.021 0.000 2.313 82 D HA 0.127 4.767 4.640 -0.000 0.000 0.239 82 D C 0.382 176.721 176.300 0.065 0.000 1.142 82 D CA -0.358 53.678 54.000 0.060 0.000 0.847 82 D CB 0.110 40.908 40.800 -0.003 0.000 1.082 82 D HN 0.734 nan 8.370 nan 0.000 0.480 83 N N 2.401 121.193 118.700 0.153 0.000 2.235 83 N HA -0.028 4.712 4.740 -0.000 0.000 0.209 83 N C 0.690 176.244 175.510 0.073 0.000 1.122 83 N CA -0.434 52.691 53.050 0.125 0.000 0.845 83 N CB 0.510 39.127 38.487 0.217 0.000 1.004 83 N HN 0.205 nan 8.380 nan 0.000 0.499 84 N N 0.639 119.377 118.700 0.063 0.000 2.909 84 N HA 0.076 4.816 4.740 -0.000 0.000 0.243 84 N C 1.128 176.665 175.510 0.046 0.000 1.018 84 N CA 1.719 54.822 53.050 0.088 0.000 1.068 84 N CB 0.760 39.333 38.487 0.143 0.000 1.651 84 N HN 0.278 nan 8.380 nan 0.000 0.509 85 G N 0.140 108.950 108.800 0.017 0.000 2.421 85 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.188 85 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.188 85 G C 0.828 175.878 174.900 0.249 0.000 1.001 85 G CA 0.456 45.449 45.100 -0.179 0.000 0.693 85 G HN 0.568 nan 8.290 nan 0.000 0.479 86 H N 1.396 120.592 119.070 0.210 0.000 2.343 86 H HA 0.019 4.575 4.556 -0.000 0.000 0.303 86 H C 2.670 178.068 175.328 0.116 0.000 1.068 86 H CA 2.271 58.405 56.048 0.144 0.000 1.359 86 H CB -0.591 29.218 29.762 0.078 0.000 1.402 86 H HN 0.366 nan 8.280 nan 0.000 0.515 87 G N 0.360 109.254 108.800 0.156 0.000 2.649 87 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.220 87 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.220 87 G C 1.747 176.632 174.900 -0.024 0.000 1.189 87 G CA 2.126 47.264 45.100 0.064 0.000 0.777 87 G HN 0.482 nan 8.290 nan 0.000 0.602 88 T N -0.377 114.179 114.554 0.003 0.000 2.737 88 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 88 T C 1.978 176.661 174.700 -0.028 0.000 1.038 88 T CA 1.605 63.688 62.100 -0.029 0.000 1.144 88 T CB -0.436 68.405 68.868 -0.044 0.000 0.866 88 T HN 0.606 nan 8.240 nan 0.000 0.434 89 H N 0.808 119.852 119.070 -0.044 0.000 2.357 89 H HA -0.110 4.446 4.556 -0.000 0.000 0.296 89 H C 1.975 177.187 175.328 -0.194 0.000 1.108 89 H CA 1.845 57.845 56.048 -0.079 0.000 1.273 89 H CB -0.399 29.305 29.762 -0.097 0.000 1.367 89 H HN 0.140 nan 8.280 nan 0.000 0.498 90 V N 0.604 120.424 119.914 -0.157 0.000 2.307 90 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 90 V C 2.790 178.794 176.094 -0.150 0.000 1.045 90 V CA 1.496 63.684 62.300 -0.188 0.000 1.024 90 V CB -1.299 30.394 31.823 -0.216 0.000 0.651 90 V HN 0.711 nan 8.190 nan 0.000 0.449 91 A N 0.846 123.595 122.820 -0.119 0.000 1.948 91 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 91 A C 2.395 179.903 177.584 -0.126 0.000 1.177 91 A CA 2.199 54.175 52.037 -0.103 0.000 0.636 91 A CB -1.271 17.678 19.000 -0.084 0.000 0.815 91 A HN 0.561 nan 8.150 nan 0.000 0.449 92 G N -1.825 106.872 108.800 -0.172 0.000 2.422 92 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.218 92 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.218 92 G C 1.506 176.301 174.900 -0.176 0.000 1.140 92 G CA 1.603 46.593 45.100 -0.182 0.000 0.775 92 G HN 0.461 nan 8.290 nan 0.000 0.545 93 T N 0.476 114.890 114.554 -0.234 0.000 2.894 93 T HA 0.018 4.367 4.350 -0.000 0.000 0.258 93 T C 2.574 177.162 174.700 -0.187 0.000 1.043 93 T CA 0.714 62.655 62.100 -0.264 0.000 1.141 93 T CB -0.089 68.529 68.868 -0.417 0.000 0.873 93 T HN 0.042 nan 8.240 nan 0.000 0.449 94 V N 1.584 121.409 119.914 -0.148 0.000 2.215 94 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 94 V C 1.768 177.838 176.094 -0.040 0.000 1.054 94 V CA 1.922 64.174 62.300 -0.078 0.000 1.012 94 V CB -0.631 31.156 31.823 -0.060 0.000 0.639 94 V HN 0.582 nan 8.190 nan 0.000 0.448 95 A N -1.227 121.564 122.820 -0.047 0.000 3.106 95 A HA 0.731 5.051 4.320 -0.000 0.000 0.227 95 A C 0.144 177.703 177.584 -0.042 0.000 0.920 95 A CA 0.276 52.293 52.037 -0.034 0.000 1.088 95 A CB -0.094 18.889 19.000 -0.028 0.000 1.233 95 A HN 0.604 nan 8.150 nan 0.000 0.503 96 A N 0.707 123.503 122.820 -0.040 0.000 2.450 96 A HA 0.641 4.961 4.320 -0.000 0.000 0.255 96 A C 0.813 178.381 177.584 -0.027 0.000 1.096 96 A CA 0.509 52.528 52.037 -0.030 0.000 0.778 96 A CB 0.065 19.053 19.000 -0.019 0.000 1.031 96 A HN 1.769 nan 8.150 nan 0.000 0.494 97 A N 2.331 125.141 122.820 -0.016 0.000 2.340 97 A HA 0.441 4.761 4.320 -0.000 0.000 0.268 97 A C 0.325 177.883 177.584 -0.043 0.000 1.100 97 A CA -0.493 51.519 52.037 -0.042 0.000 0.803 97 A CB 0.062 19.049 19.000 -0.022 0.000 1.043 97 A HN 0.824 nan 8.150 nan 0.000 0.488 98 E N 1.696 121.839 120.200 -0.096 0.000 1.858 98 E HA 0.029 4.379 4.350 -0.000 0.000 0.278 98 E C 0.768 177.343 176.600 -0.042 0.000 1.172 98 E CA 0.484 56.832 56.400 -0.087 0.000 1.127 98 E CB -0.233 29.373 29.700 -0.157 0.000 1.084 98 E HN 0.804 nan 8.360 nan 0.000 0.455 99 T N -1.565 112.985 114.554 -0.007 0.000 3.043 99 T HA 0.081 4.431 4.350 -0.000 0.000 0.263 99 T C 1.591 176.296 174.700 0.008 0.000 1.094 99 T CA 0.462 62.567 62.100 0.009 0.000 1.127 99 T CB 0.250 69.140 68.868 0.037 0.000 0.905 99 T HN 0.514 nan 8.240 nan 0.000 0.490 100 G N 0.285 109.090 108.800 0.008 0.000 2.213 100 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.226 100 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.226 100 G C 0.181 175.091 174.900 0.016 0.000 0.992 100 G CA 0.271 45.378 45.100 0.011 0.000 0.632 100 G HN 1.049 nan 8.290 nan 0.000 0.511 101 S N -1.224 114.492 115.700 0.026 0.000 2.661 101 S HA 0.826 5.295 4.470 -0.000 0.000 0.285 101 S C 1.071 175.699 174.600 0.047 0.000 1.138 101 S CA 1.194 59.413 58.200 0.030 0.000 0.855 101 S CB 1.313 64.539 63.200 0.044 0.000 1.136 101 S HN 2.334 nan 8.310 nan 0.000 0.484 102 G N 1.016 109.822 108.800 0.010 0.000 2.559 102 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.282 102 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.282 102 G C -0.365 174.454 174.900 -0.135 0.000 1.177 102 G CA 0.115 45.185 45.100 -0.050 0.000 0.960 102 G HN 1.673 nan 8.290 nan 0.000 0.540 103 V N -0.192 119.713 119.914 -0.016 0.000 2.971 103 V HA 0.693 4.813 4.120 -0.000 0.000 0.309 103 V C -0.540 175.574 176.094 0.033 0.000 1.130 103 V CA 0.087 62.372 62.300 -0.025 0.000 0.964 103 V CB 1.832 33.642 31.823 -0.021 0.000 1.029 103 V HN 1.938 nan 8.190 nan 0.000 0.427 104 V N 4.788 124.731 119.914 0.048 0.000 2.495 104 V HA 0.960 5.080 4.120 -0.000 0.000 0.298 104 V C 0.427 176.576 176.094 0.093 0.000 1.031 104 V CA 0.558 62.893 62.300 0.058 0.000 0.871 104 V CB 1.426 33.285 31.823 0.061 0.000 0.988 104 V HN 1.083 nan 8.190 nan 0.000 0.432 105 G N 3.604 112.434 108.800 0.050 0.000 2.553 105 G HA2 0.364 4.324 3.960 -0.000 0.000 0.278 105 G HA3 0.364 4.324 3.960 -0.000 0.000 0.278 105 G C 0.741 175.738 174.900 0.161 0.000 1.349 105 G CA 0.174 45.304 45.100 0.050 0.000 1.037 105 G HN 0.892 nan 8.290 nan 0.000 0.508 106 V N 0.172 120.164 119.914 0.129 0.000 2.591 106 V HA 0.211 4.331 4.120 -0.000 0.000 0.249 106 V C 1.733 177.998 176.094 0.284 0.000 1.053 106 V CA 1.934 64.371 62.300 0.228 0.000 1.068 106 V CB -0.030 31.875 31.823 0.137 0.000 0.689 106 V HN 0.806 nan 8.190 nan 0.000 0.462 107 A N 0.025 122.925 122.820 0.134 0.000 2.842 107 A HA 0.602 4.921 4.320 -0.000 0.000 0.339 107 A C -1.987 175.575 177.584 -0.036 0.000 1.177 107 A CA -1.029 51.055 52.037 0.078 0.000 0.797 107 A CB 0.576 19.615 19.000 0.066 0.000 1.094 107 A HN 0.246 nan 8.150 nan 0.000 0.474 108 P HA -0.032 nan 4.420 nan 0.000 0.236 108 P C 0.569 177.764 177.300 -0.175 0.000 1.172 108 P CA 1.270 64.243 63.100 -0.211 0.000 0.759 108 P CB 0.198 31.631 31.700 -0.446 0.000 0.843 109 K N -1.425 118.891 120.400 -0.140 0.000 2.619 109 K HA 0.396 4.716 4.320 -0.000 0.000 0.201 109 K C -0.165 176.411 176.600 -0.039 0.000 1.090 109 K CA -0.294 55.941 56.287 -0.087 0.000 1.063 109 K CB 0.311 32.752 32.500 -0.097 0.000 0.810 109 K HN -0.105 nan 8.250 nan 0.000 0.506 110 A N 0.443 123.247 122.820 -0.027 0.000 2.316 110 A HA 0.369 4.689 4.320 -0.000 0.000 0.284 110 A C -0.554 177.031 177.584 0.002 0.000 1.115 110 A CA -0.356 51.681 52.037 0.000 0.000 0.812 110 A CB 0.354 19.360 19.000 0.009 0.000 1.064 110 A HN 0.237 nan 8.150 nan 0.000 0.489 111 D N 0.719 121.131 120.400 0.020 0.000 2.229 111 D HA 0.534 5.173 4.640 -0.000 0.000 0.249 111 D C -0.528 175.782 176.300 0.016 0.000 1.027 111 D CA 0.123 54.139 54.000 0.026 0.000 0.923 111 D CB 1.501 42.334 40.800 0.055 0.000 1.174 111 D HN 0.412 nan 8.370 nan 0.000 0.443 112 L N 0.741 121.965 121.223 0.001 0.000 2.334 112 L HA 0.500 4.840 4.340 -0.000 0.000 0.273 112 L C -0.603 176.243 176.870 -0.041 0.000 1.013 112 L CA -1.035 53.792 54.840 -0.022 0.000 0.816 112 L CB 1.452 43.483 42.059 -0.047 0.000 1.278 112 L HN 0.210 nan 8.230 nan 0.000 0.431 113 F N 3.693 123.483 119.950 -0.266 0.000 2.427 113 F HA 0.520 5.047 4.527 -0.001 0.000 0.348 113 F C -0.275 175.272 175.800 -0.422 0.000 1.125 113 F CA -0.772 56.962 58.000 -0.443 0.000 0.989 113 F CB 0.888 39.493 39.000 -0.659 0.000 1.165 113 F HN 0.159 nan 8.300 nan 0.000 0.442 114 I N 7.613 127.595 120.570 -0.981 0.000 2.416 114 I HA 0.216 4.385 4.170 -0.000 0.000 0.288 114 I C -0.075 175.567 176.117 -0.791 0.000 1.051 114 I CA -0.292 60.573 61.300 -0.725 0.000 1.375 114 I CB 0.739 38.364 38.000 -0.625 0.000 1.407 114 I HN 0.475 nan 8.210 nan 0.000 0.516 115 I N 6.549 126.899 120.570 -0.367 0.000 2.382 115 I HA 0.262 4.432 4.170 -0.000 0.000 0.285 115 I C 0.417 176.462 176.117 -0.120 0.000 1.007 115 I CA -0.559 60.584 61.300 -0.262 0.000 1.142 115 I CB 1.290 39.215 38.000 -0.124 0.000 1.289 115 I HN 0.419 nan 8.210 nan 0.000 0.453 116 K N 5.514 125.856 120.400 -0.096 0.000 2.250 116 K HA 0.520 4.839 4.320 -0.000 0.000 0.280 116 K C 0.423 176.995 176.600 -0.046 0.000 1.098 116 K CA -0.034 56.244 56.287 -0.015 0.000 0.916 116 K CB 1.086 33.609 32.500 0.039 0.000 1.209 116 K HN 0.827 nan 8.250 nan 0.000 0.461 117 A N 5.452 128.296 122.820 0.040 0.000 2.192 117 A HA 0.247 4.566 4.320 -0.000 0.000 0.208 117 A C 0.284 178.052 177.584 0.306 0.000 1.220 117 A CA -0.037 52.077 52.037 0.128 0.000 0.900 117 A CB 0.400 19.487 19.000 0.144 0.000 0.937 117 A HN 0.574 nan 8.150 nan 0.000 0.487 118 L N 0.853 122.209 121.223 0.222 0.000 2.307 118 L HA 0.409 4.749 4.340 -0.000 0.000 0.284 118 L C 0.293 177.280 176.870 0.195 0.000 1.023 118 L CA -0.568 54.421 54.840 0.249 0.000 0.810 118 L CB 1.795 43.969 42.059 0.190 0.000 1.231 118 L HN 0.074 nan 8.230 nan 0.000 0.423 119 S N 1.341 117.183 115.700 0.235 0.000 2.617 119 S HA 0.102 4.572 4.470 -0.000 0.000 0.255 119 S C 1.345 175.992 174.600 0.079 0.000 1.318 119 S CA 0.240 58.520 58.200 0.134 0.000 0.978 119 S CB 1.143 64.443 63.200 0.166 0.000 0.961 119 S HN 0.888 nan 8.310 nan 0.000 0.582 120 G N 1.848 110.666 108.800 0.030 0.000 2.599 120 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 120 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 120 G C 0.982 175.926 174.900 0.073 0.000 1.193 120 G CA 1.414 46.543 45.100 0.048 0.000 0.778 120 G HN 0.880 nan 8.290 nan 0.000 0.589 121 D N 0.339 120.778 120.400 0.064 0.000 2.403 121 D HA 0.138 4.778 4.640 -0.000 0.000 0.227 121 D C 1.731 178.073 176.300 0.071 0.000 0.995 121 D CA 1.383 55.420 54.000 0.061 0.000 0.928 121 D CB -0.642 40.185 40.800 0.045 0.000 0.887 121 D HN 0.847 nan 8.370 nan 0.000 0.529 122 G N -0.395 108.462 108.800 0.094 0.000 2.195 122 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.224 122 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.224 122 G C 0.246 175.213 174.900 0.111 0.000 0.990 122 G CA 0.331 45.492 45.100 0.102 0.000 0.639 122 G HN 0.903 nan 8.290 nan 0.000 0.514 123 S N -0.596 115.170 115.700 0.109 0.000 2.568 123 S HA 0.937 5.407 4.470 -0.000 0.000 0.302 123 S C 0.111 174.781 174.600 0.118 0.000 1.082 123 S CA 0.300 58.562 58.200 0.103 0.000 1.009 123 S CB 2.743 65.973 63.200 0.051 0.000 1.069 123 S HN 1.803 nan 8.310 nan 0.000 0.500 124 G N 0.290 109.131 108.800 0.068 0.000 2.725 124 G HA2 0.585 4.545 3.960 -0.000 0.000 0.288 124 G HA3 0.585 4.545 3.960 -0.000 0.000 0.288 124 G C -1.589 173.054 174.900 -0.429 0.000 1.399 124 G CA -0.904 44.138 45.100 -0.096 0.000 0.859 124 G HN 0.742 nan 8.290 nan 0.000 0.479 125 E N 0.293 119.812 120.200 -1.135 0.000 2.313 125 E HA 0.221 4.571 4.350 -0.000 0.000 0.272 125 E C 1.512 177.805 176.600 -0.512 0.000 1.038 125 E CA -0.454 55.415 56.400 -0.886 0.000 0.863 125 E CB 1.905 30.814 29.700 -1.319 0.000 1.060 125 E HN 0.613 nan 8.360 nan 0.000 0.402 126 M N 1.662 121.044 119.600 -0.363 0.000 2.082 126 M HA -0.130 4.350 4.480 -0.000 0.000 0.258 126 M C 1.784 177.897 176.300 -0.311 0.000 1.069 126 M CA 2.552 57.529 55.300 -0.537 0.000 1.102 126 M CB -1.012 31.400 32.600 -0.312 0.000 1.336 126 M HN 0.571 nan 8.290 nan 0.000 0.404 127 G N -0.009 108.690 108.800 -0.168 0.000 2.513 127 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.219 127 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.219 127 G C 0.967 175.955 174.900 0.147 0.000 1.160 127 G CA 1.214 46.313 45.100 -0.003 0.000 0.767 127 G HN 0.720 nan 8.290 nan 0.000 0.571 128 W N 0.342 121.601 121.300 -0.069 0.000 2.525 128 W HA 0.144 4.803 4.660 -0.001 0.000 0.259 128 W C 2.074 178.558 176.519 -0.058 0.000 1.253 128 W CA -0.230 57.086 57.345 -0.049 0.000 1.262 128 W CB -0.536 28.901 29.460 -0.038 0.000 1.122 128 W HN 0.165 nan 8.180 nan 0.000 0.607 129 I N -0.457 120.164 120.570 0.085 0.000 2.867 129 I HA 0.041 4.211 4.170 -0.000 0.000 0.265 129 I C 2.420 178.552 176.117 0.024 0.000 1.162 129 I CA 0.805 62.113 61.300 0.012 0.000 1.471 129 I CB -1.882 36.017 38.000 -0.168 0.000 1.123 129 I HN -0.143 nan 8.210 nan 0.000 0.440 130 A N 1.554 124.373 122.820 -0.002 0.000 1.841 130 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 130 A C 2.339 179.969 177.584 0.077 0.000 1.199 130 A CA 1.580 53.635 52.037 0.030 0.000 0.621 130 A CB -0.535 18.467 19.000 0.004 0.000 0.835 130 A HN 0.148 nan 8.150 nan 0.000 0.445 131 K N -0.280 120.179 120.400 0.097 0.000 2.052 131 K HA -0.227 4.093 4.320 -0.000 0.000 0.215 131 K C 2.272 178.972 176.600 0.166 0.000 1.053 131 K CA 1.753 58.116 56.287 0.126 0.000 0.934 131 K CB -0.897 31.676 32.500 0.123 0.000 0.717 131 K HN 0.487 nan 8.250 nan 0.000 0.450 132 A N 0.948 123.849 122.820 0.135 0.000 1.902 132 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 132 A C 2.369 180.060 177.584 0.179 0.000 1.181 132 A CA 1.413 53.531 52.037 0.135 0.000 0.623 132 A CB -0.540 18.513 19.000 0.088 0.000 0.818 132 A HN 0.255 nan 8.150 nan 0.000 0.443 133 I N -0.560 120.102 120.570 0.153 0.000 2.099 133 I HA -0.333 3.837 4.170 -0.000 0.000 0.239 133 I C 2.797 179.039 176.117 0.210 0.000 1.066 133 I CA 1.867 63.265 61.300 0.164 0.000 1.324 133 I CB -0.337 37.752 38.000 0.147 0.000 1.037 133 I HN 0.302 nan 8.210 nan 0.000 0.401 134 R N -0.553 120.078 120.500 0.219 0.000 2.096 134 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 134 R C 2.360 178.818 176.300 0.264 0.000 1.127 134 R CA 1.686 57.949 56.100 0.272 0.000 0.968 134 R CB -0.681 29.691 30.300 0.120 0.000 0.861 134 R HN 0.399 nan 8.270 nan 0.000 0.440 135 Y N 1.468 121.853 120.300 0.142 0.000 2.224 135 Y HA -0.225 4.325 4.550 -0.001 0.000 0.289 135 Y C 2.384 178.376 175.900 0.153 0.000 1.146 135 Y CA 1.294 59.482 58.100 0.148 0.000 1.182 135 Y CB -0.125 38.415 38.460 0.133 0.000 0.983 135 Y HN 0.081 nan 8.280 nan 0.000 0.524 136 A N -0.377 122.656 122.820 0.354 0.000 1.845 136 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 136 A C 2.277 179.948 177.584 0.145 0.000 1.195 136 A CA 2.180 54.346 52.037 0.214 0.000 0.616 136 A CB -1.421 17.676 19.000 0.162 0.000 0.832 136 A HN 0.300 nan 8.150 nan 0.000 0.443 137 V N 0.654 120.652 119.914 0.139 0.000 2.363 137 V HA -0.305 3.814 4.120 -0.000 0.000 0.254 137 V C 1.931 178.055 176.094 0.050 0.000 1.074 137 V CA 2.571 64.916 62.300 0.076 0.000 1.069 137 V CB -0.795 31.073 31.823 0.075 0.000 0.659 137 V HN 0.524 nan 8.190 nan 0.000 0.455 138 D N -2.828 117.611 120.400 0.066 0.000 2.346 138 D HA 0.020 4.660 4.640 -0.000 0.000 0.206 138 D C 0.506 176.748 176.300 -0.095 0.000 1.001 138 D CA -0.245 53.754 54.000 -0.002 0.000 0.871 138 D CB -0.057 40.743 40.800 0.002 0.000 0.943 138 D HN 0.589 nan 8.370 nan 0.000 0.518 139 W N 3.026 124.135 121.300 -0.318 0.000 2.322 139 W HA 0.081 4.740 4.660 -0.001 0.000 0.328 139 W C 0.001 176.363 176.519 -0.262 0.000 1.395 139 W CA -0.008 57.109 57.345 -0.379 0.000 1.267 139 W CB 0.439 29.603 29.460 -0.493 0.000 1.259 139 W HN -0.327 nan 8.180 nan 0.000 0.560 140 R N 5.214 125.129 120.500 -0.975 0.000 2.437 140 R HA 0.431 4.771 4.340 -0.000 0.000 0.310 140 R C 0.455 175.910 176.300 -1.407 0.000 0.955 140 R CA -0.724 54.824 56.100 -0.921 0.000 0.851 140 R CB 1.006 31.012 30.300 -0.491 0.000 1.161 140 R HN 0.738 nan 8.270 nan 0.000 0.446 141 G N 2.231 110.281 108.800 -1.250 0.000 2.616 141 G HA2 0.186 4.145 3.960 -0.000 0.000 0.268 141 G HA3 0.186 4.145 3.960 -0.000 0.000 0.268 141 G C -1.472 173.174 174.900 -0.424 0.000 1.213 141 G CA -1.054 43.486 45.100 -0.933 0.000 0.926 141 G HN 0.275 nan 8.290 nan 0.000 0.523 142 P HA -0.106 nan 4.420 nan 0.000 0.222 142 P C 0.869 178.105 177.300 -0.106 0.000 1.139 142 P CA 1.471 64.509 63.100 -0.103 0.000 0.790 142 P CB 0.282 31.973 31.700 -0.015 0.000 0.757 143 K N -2.536 117.788 120.400 -0.128 0.000 2.562 143 K HA 0.298 4.618 4.320 -0.000 0.000 0.201 143 K C 0.590 177.121 176.600 -0.115 0.000 1.131 143 K CA 0.511 56.742 56.287 -0.092 0.000 1.059 143 K CB 0.535 33.005 32.500 -0.050 0.000 0.913 143 K HN 0.069 nan 8.250 nan 0.000 0.563 144 G N 2.320 111.009 108.800 -0.184 0.000 2.132 144 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.234 144 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.234 144 G C -0.488 174.309 174.900 -0.171 0.000 0.989 144 G CA 0.204 45.191 45.100 -0.188 0.000 0.676 144 G HN 0.427 nan 8.290 nan 0.000 0.522 145 E N 0.706 120.796 120.200 -0.183 0.000 2.316 145 E HA 0.451 4.800 4.350 -0.000 0.000 0.275 145 E C 0.227 176.772 176.600 -0.091 0.000 1.029 145 E CA -0.021 56.327 56.400 -0.088 0.000 0.871 145 E CB 0.691 30.387 29.700 -0.006 0.000 1.022 145 E HN 0.735 nan 8.360 nan 0.000 0.418 146 Q N 2.116 121.923 119.800 0.011 0.000 2.484 146 Q HA 0.578 4.918 4.340 -0.000 0.000 0.285 146 Q C -0.321 175.755 176.000 0.127 0.000 1.097 146 Q CA -0.978 54.877 55.803 0.088 0.000 0.802 146 Q CB 1.597 30.334 28.738 -0.002 0.000 1.444 146 Q HN 0.466 nan 8.270 nan 0.000 0.429 147 M N 0.832 120.519 119.600 0.145 0.000 2.255 147 M HA 0.383 4.863 4.480 -0.000 0.000 0.336 147 M C 0.646 176.979 176.300 0.054 0.000 1.135 147 M CA -0.584 54.768 55.300 0.087 0.000 1.145 147 M CB 0.831 33.464 32.600 0.054 0.000 1.473 147 M HN 0.561 nan 8.290 nan 0.000 0.462 148 R N 1.136 121.663 120.500 0.045 0.000 2.225 148 R HA 0.422 4.762 4.340 -0.000 0.000 0.194 148 R C -0.058 176.265 176.300 0.040 0.000 0.957 148 R CA 0.619 56.739 56.100 0.035 0.000 1.042 148 R CB 0.254 30.574 30.300 0.034 0.000 1.004 148 R HN 0.627 nan 8.270 nan 0.000 0.509 149 I N 0.851 121.448 120.570 0.045 0.000 2.498 149 I HA 0.392 4.561 4.170 -0.000 0.000 0.290 149 I C -0.606 175.543 176.117 0.052 0.000 1.032 149 I CA -0.489 60.841 61.300 0.050 0.000 1.073 149 I CB 2.596 40.625 38.000 0.048 0.000 1.251 149 I HN -0.223 nan 8.210 nan 0.000 0.426 150 I N 3.873 124.480 120.570 0.061 0.000 2.608 150 I HA 0.502 4.671 4.170 -0.000 0.000 0.295 150 I C -0.411 175.748 176.117 0.071 0.000 1.049 150 I CA -0.384 60.956 61.300 0.067 0.000 1.063 150 I CB 2.587 40.636 38.000 0.082 0.000 1.248 150 I HN 0.485 nan 8.210 nan 0.000 0.424 151 T N 6.846 121.440 114.554 0.068 0.000 2.906 151 T HA 0.849 5.198 4.350 -0.000 0.000 0.295 151 T C -1.049 173.704 174.700 0.089 0.000 1.061 151 T CA -0.574 61.571 62.100 0.074 0.000 1.000 151 T CB 1.280 70.182 68.868 0.058 0.000 1.103 151 T HN 0.592 nan 8.240 nan 0.000 0.486 152 M N 1.185 120.847 119.600 0.103 0.000 2.603 152 M HA 0.596 5.075 4.480 -0.000 0.000 0.275 152 M C -1.071 175.308 176.300 0.132 0.000 1.226 152 M CA -0.980 54.395 55.300 0.126 0.000 0.870 152 M CB 1.916 34.595 32.600 0.131 0.000 1.716 152 M HN 0.348 nan 8.290 nan 0.000 0.482 153 S N 1.795 117.586 115.700 0.153 0.000 2.665 153 S HA 0.502 4.972 4.470 -0.000 0.000 0.235 153 S C -0.885 173.764 174.600 0.083 0.000 1.084 153 S CA -0.643 57.634 58.200 0.127 0.000 1.151 153 S CB -0.004 63.324 63.200 0.213 0.000 1.151 153 S HN 0.559 nan 8.310 nan 0.000 0.461 154 L N -1.744 119.557 121.223 0.130 0.000 2.309 154 L HA 1.140 5.480 4.340 -0.000 0.000 0.261 154 L C -0.171 176.840 176.870 0.234 0.000 1.021 154 L CA -0.793 54.156 54.840 0.182 0.000 0.823 154 L CB 1.047 43.238 42.059 0.219 0.000 1.366 154 L HN 0.083 nan 8.230 nan 0.000 0.423 155 G N -1.467 107.522 108.800 0.314 0.000 2.720 155 G HA2 0.715 4.675 3.960 -0.000 0.000 0.295 155 G HA3 0.715 4.675 3.960 -0.000 0.000 0.295 155 G C -1.365 173.498 174.900 -0.062 0.000 1.437 155 G CA -0.252 44.994 45.100 0.244 0.000 0.886 155 G HN 1.002 nan 8.290 nan 0.000 0.509 156 G N -0.547 107.969 108.800 -0.474 0.000 2.695 156 G HA2 0.705 4.665 3.960 -0.000 0.000 0.290 156 G HA3 0.705 4.665 3.960 -0.000 0.000 0.290 156 G C -2.813 171.664 174.900 -0.705 0.000 1.410 156 G CA -1.288 43.036 45.100 -1.293 0.000 0.844 156 G HN 0.328 nan 8.290 nan 0.000 0.478 157 P HA 0.210 nan 4.420 nan 0.000 0.268 157 P C 0.153 177.415 177.300 -0.063 0.000 1.329 157 P CA 0.198 63.178 63.100 -0.200 0.000 0.899 157 P CB 0.828 32.398 31.700 -0.218 0.000 1.378 158 T N 0.525 115.012 114.554 -0.113 0.000 2.799 158 T HA 0.241 4.591 4.350 -0.000 0.000 0.286 158 T C -0.306 174.304 174.700 -0.151 0.000 0.973 158 T CA -0.217 61.860 62.100 -0.038 0.000 1.035 158 T CB 0.848 69.772 68.868 0.093 0.000 0.932 158 T HN -0.125 nan 8.240 nan 0.000 0.469 159 D N 2.535 122.684 120.400 -0.418 0.000 2.524 159 D HA 0.181 4.821 4.640 -0.000 0.000 0.222 159 D C -0.113 176.116 176.300 -0.118 0.000 1.142 159 D CA -0.271 53.355 54.000 -0.624 0.000 0.973 159 D CB 0.137 40.448 40.800 -0.814 0.000 1.025 159 D HN 0.389 nan 8.370 nan 0.000 0.519 160 S N 2.512 118.233 115.700 0.034 0.000 2.508 160 S HA 0.183 4.652 4.470 -0.000 0.000 0.284 160 S C 1.183 175.823 174.600 0.067 0.000 1.192 160 S CA -0.564 57.666 58.200 0.052 0.000 1.070 160 S CB 1.175 64.412 63.200 0.062 0.000 1.004 160 S HN 0.287 nan 8.310 nan 0.000 0.493 161 E N 3.174 123.392 120.200 0.029 0.000 2.208 161 E HA -0.092 4.257 4.350 -0.000 0.000 0.193 161 E C 1.590 178.190 176.600 -0.000 0.000 0.988 161 E CA 0.766 57.172 56.400 0.010 0.000 0.828 161 E CB -0.080 29.608 29.700 -0.019 0.000 0.763 161 E HN 0.782 nan 8.360 nan 0.000 0.478 162 E N 0.554 120.754 120.200 -0.000 0.000 2.021 162 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 162 E C 2.164 178.770 176.600 0.011 0.000 1.015 162 E CA 1.016 57.411 56.400 -0.008 0.000 0.824 162 E CB -0.171 29.521 29.700 -0.014 0.000 0.762 162 E HN 0.075 nan 8.360 nan 0.000 0.454 163 L N 0.370 121.615 121.223 0.035 0.000 2.012 163 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 163 L C 2.316 179.235 176.870 0.082 0.000 1.073 163 L CA 1.960 56.848 54.840 0.079 0.000 0.748 163 L CB -0.582 41.566 42.059 0.149 0.000 0.891 163 L HN 0.249 nan 8.230 nan 0.000 0.431 164 H N -1.422 117.551 119.070 -0.162 0.000 2.353 164 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 164 H C 1.630 176.815 175.328 -0.239 0.000 1.090 164 H CA 1.226 56.976 56.048 -0.496 0.000 1.327 164 H CB 0.348 29.717 29.762 -0.654 0.000 1.383 164 H HN 0.363 nan 8.280 nan 0.000 0.508 165 D N 0.217 120.608 120.400 -0.014 0.000 2.144 165 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 165 D C 2.155 178.478 176.300 0.038 0.000 0.984 165 D CA 1.049 55.031 54.000 -0.030 0.000 0.834 165 D CB -0.373 40.395 40.800 -0.053 0.000 0.955 165 D HN 0.500 nan 8.370 nan 0.000 0.465 166 A N 0.545 123.395 122.820 0.049 0.000 1.898 166 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 166 A C 2.490 180.176 177.584 0.170 0.000 1.181 166 A CA 0.977 53.074 52.037 0.100 0.000 0.620 166 A CB -0.677 18.370 19.000 0.079 0.000 0.819 166 A HN 0.146 nan 8.150 nan 0.000 0.442 167 V N -0.220 119.774 119.914 0.133 0.000 2.490 167 V HA -0.240 3.879 4.120 -0.000 0.000 0.250 167 V C 2.460 178.627 176.094 0.122 0.000 1.061 167 V CA 2.382 64.764 62.300 0.136 0.000 1.064 167 V CB -0.577 31.328 31.823 0.137 0.000 0.670 167 V HN 0.540 nan 8.190 nan 0.000 0.461 168 K N -1.281 119.186 120.400 0.112 0.000 2.044 168 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 168 K C 2.123 178.784 176.600 0.102 0.000 1.049 168 K CA 1.320 57.651 56.287 0.074 0.000 0.945 168 K CB -0.394 32.113 32.500 0.010 0.000 0.724 168 K HN 0.424 nan 8.250 nan 0.000 0.440 169 Y N 1.416 121.714 120.300 -0.003 0.000 2.040 169 Y HA -0.370 4.180 4.550 0.000 0.000 0.275 169 Y C 2.129 178.036 175.900 0.012 0.000 1.171 169 Y CA 1.898 59.998 58.100 0.001 0.000 1.123 169 Y CB -0.758 37.706 38.460 0.007 0.000 0.963 169 Y HN 0.109 nan 8.280 nan 0.000 0.493 170 A N -0.955 121.920 122.820 0.091 0.000 1.908 170 A HA -0.185 4.134 4.320 -0.000 0.000 0.218 170 A C 2.437 180.001 177.584 -0.032 0.000 1.181 170 A CA 2.105 54.140 52.037 -0.002 0.000 0.627 170 A CB -1.407 17.642 19.000 0.081 0.000 0.818 170 A HN 0.372 nan 8.150 nan 0.000 0.445 171 V N 0.895 120.812 119.914 0.005 0.000 2.490 171 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 171 V C 2.823 178.893 176.094 -0.039 0.000 1.061 171 V CA 2.341 64.636 62.300 -0.008 0.000 1.064 171 V CB -0.481 31.347 31.823 0.008 0.000 0.670 171 V HN 0.818 nan 8.190 nan 0.000 0.461 172 S N -1.013 114.652 115.700 -0.058 0.000 2.501 172 S HA 0.033 4.502 4.470 -0.000 0.000 0.220 172 S C 1.251 175.777 174.600 -0.123 0.000 0.997 172 S CA 0.325 58.481 58.200 -0.073 0.000 0.919 172 S CB -0.268 62.901 63.200 -0.052 0.000 0.778 172 S HN 0.641 nan 8.310 nan 0.000 0.523 173 N N 2.025 120.610 118.700 -0.191 0.000 2.320 173 N HA 0.188 4.928 4.740 -0.000 0.000 0.237 173 N C -0.612 174.823 175.510 -0.126 0.000 1.129 173 N CA -0.043 52.881 53.050 -0.211 0.000 0.854 173 N CB 0.139 38.399 38.487 -0.378 0.000 1.083 173 N HN 0.238 nan 8.380 nan 0.000 0.504 174 N N -0.284 118.367 118.700 -0.082 0.000 2.882 174 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 174 N C -1.094 174.401 175.510 -0.025 0.000 1.079 174 N CA 0.405 53.428 53.050 -0.045 0.000 0.800 174 N CB -1.273 37.188 38.487 -0.043 0.000 1.124 174 N HN -0.005 nan 8.380 nan 0.000 0.557 175 V N 0.786 120.685 119.914 -0.025 0.000 2.370 175 V HA 0.382 4.502 4.120 -0.000 0.000 0.279 175 V C 0.524 176.633 176.094 0.025 0.000 1.029 175 V CA -0.539 61.764 62.300 0.005 0.000 0.870 175 V CB 1.763 33.591 31.823 0.008 0.000 0.984 175 V HN 0.173 nan 8.190 nan 0.000 0.451 176 S N 4.043 119.767 115.700 0.041 0.000 2.545 176 S HA 0.432 4.902 4.470 -0.000 0.000 0.275 176 S C -0.103 174.538 174.600 0.068 0.000 1.299 176 S CA -0.443 57.793 58.200 0.059 0.000 1.048 176 S CB 1.351 64.596 63.200 0.076 0.000 0.938 176 S HN 0.484 nan 8.310 nan 0.000 0.496 177 V N 4.629 124.588 119.914 0.075 0.000 2.293 177 V HA 0.241 4.361 4.120 -0.000 0.000 0.275 177 V C -0.229 175.921 176.094 0.092 0.000 1.021 177 V CA -0.710 61.642 62.300 0.087 0.000 0.815 177 V CB 1.034 32.916 31.823 0.099 0.000 1.025 177 V HN 0.689 nan 8.190 nan 0.000 0.448 178 V N 3.810 123.777 119.914 0.089 0.000 2.455 178 V HA 0.278 4.398 4.120 -0.000 0.000 0.273 178 V C 0.198 176.346 176.094 0.089 0.000 1.045 178 V CA -0.192 62.161 62.300 0.088 0.000 0.976 178 V CB 0.891 32.761 31.823 0.078 0.000 0.993 178 V HN 0.921 nan 8.190 nan 0.000 0.475 179 C N 4.674 124.026 119.300 0.086 0.000 2.369 179 C HA 0.731 5.191 4.460 -0.000 0.000 0.322 179 C C 0.903 175.932 174.990 0.064 0.000 1.258 179 C CA -1.076 57.991 59.018 0.081 0.000 1.487 179 C CB 0.854 28.641 27.740 0.079 0.000 2.165 179 C HN 1.024 nan 8.230 nan 0.000 0.483 180 A N 2.742 125.600 122.820 0.065 0.000 2.561 180 A HA 0.443 4.763 4.320 -0.000 0.000 0.251 180 A C 0.588 178.185 177.584 0.022 0.000 1.062 180 A CA 0.420 52.484 52.037 0.045 0.000 0.761 180 A CB -0.002 19.026 19.000 0.046 0.000 0.986 180 A HN 1.338 nan 8.150 nan 0.000 0.510 181 A N 3.506 126.330 122.820 0.007 0.000 2.301 181 A HA 0.630 4.949 4.320 -0.000 0.000 0.298 181 A C 1.073 178.637 177.584 -0.033 0.000 1.185 181 A CA 0.090 52.117 52.037 -0.017 0.000 0.830 181 A CB 0.101 19.091 19.000 -0.018 0.000 1.112 181 A HN 1.756 nan 8.150 nan 0.000 0.508 182 G N 1.231 110.009 108.800 -0.037 0.000 2.597 182 G HA2 0.269 4.229 3.960 -0.000 0.000 0.283 182 G HA3 0.269 4.229 3.960 -0.000 0.000 0.283 182 G C 0.257 175.120 174.900 -0.062 0.000 1.319 182 G CA 0.343 45.427 45.100 -0.027 0.000 1.054 182 G HN 1.034 nan 8.290 nan 0.000 0.583 194 F N 0.294 120.151 119.950 -0.154 0.000 2.850 194 F HA 0.455 4.982 4.527 -0.000 0.000 0.329 194 F C 1.183 176.871 175.800 -0.185 0.000 1.182 194 F CA 0.389 58.297 58.000 -0.154 0.000 1.270 194 F CB 1.012 39.948 39.000 -0.107 0.000 0.979 194 F HN 0.067 nan 8.300 nan 0.000 0.506 195 A N -0.970 121.751 122.820 -0.165 0.000 1.975 195 A HA 0.085 4.405 4.320 -0.000 0.000 0.215 195 A C -0.001 177.214 177.584 -0.615 0.000 1.170 195 A CA 1.124 52.914 52.037 -0.411 0.000 0.656 195 A CB -0.282 18.374 19.000 -0.574 0.000 0.821 195 A HN 0.304 nan 8.150 nan 0.000 0.449 196 Y N -1.807 118.398 120.300 -0.157 0.000 2.446 196 Y HA 0.432 4.982 4.550 0.000 0.000 0.345 196 Y C -1.855 174.098 175.900 0.087 0.000 0.984 196 Y CA -2.287 55.691 58.100 -0.202 0.000 1.058 196 Y CB 1.616 39.915 38.460 -0.268 0.000 1.220 196 Y HN -0.016 nan 8.280 nan 0.000 0.455 197 P HA -0.020 nan 4.420 nan 0.000 0.235 197 P C 1.123 178.366 177.300 -0.096 0.000 1.177 197 P CA 1.101 64.222 63.100 0.035 0.000 0.785 197 P CB 0.130 31.989 31.700 0.265 0.000 0.885 198 A N 0.812 123.596 122.820 -0.060 0.000 2.148 198 A HA -0.130 4.190 4.320 -0.000 0.000 0.222 198 A C 2.213 179.705 177.584 -0.152 0.000 1.161 198 A CA 1.965 53.961 52.037 -0.068 0.000 0.662 198 A CB -1.352 17.619 19.000 -0.049 0.000 0.799 198 A HN 0.280 nan 8.150 nan 0.000 0.466 199 A N -2.090 120.518 122.820 -0.353 0.000 2.178 199 A HA 0.371 4.691 4.320 -0.000 0.000 0.211 199 A C 0.379 177.879 177.584 -0.140 0.000 1.157 199 A CA -0.209 51.609 52.037 -0.366 0.000 0.780 199 A CB -0.189 18.321 19.000 -0.816 0.000 0.828 199 A HN 0.369 nan 8.150 nan 0.000 0.476 200 Y N 0.424 120.713 120.300 -0.018 0.000 2.411 200 Y HA 0.092 4.642 4.550 -0.000 0.000 0.333 200 Y C 1.532 177.428 175.900 -0.007 0.000 1.186 200 Y CA -0.440 57.629 58.100 -0.053 0.000 1.381 200 Y CB 0.231 38.585 38.460 -0.177 0.000 1.273 200 Y HN 0.377 nan 8.280 nan 0.000 0.546 201 N N 1.931 120.761 118.700 0.218 0.000 2.205 201 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 201 N C 1.074 176.622 175.510 0.063 0.000 1.015 201 N CA 1.843 54.964 53.050 0.119 0.000 0.862 201 N CB 0.114 38.670 38.487 0.115 0.000 0.986 201 N HN 0.727 nan 8.380 nan 0.000 0.429 202 E N -0.716 119.544 120.200 0.099 0.000 2.463 202 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 202 E C -0.219 176.399 176.600 0.030 0.000 1.041 202 E CA -0.120 56.298 56.400 0.030 0.000 0.879 202 E CB 0.211 29.945 29.700 0.056 0.000 0.997 202 E HN 0.065 nan 8.360 nan 0.000 0.478 203 V N 2.210 122.169 119.914 0.075 0.000 2.481 203 V HA 0.198 4.318 4.120 -0.000 0.000 0.286 203 V C 0.526 176.652 176.094 0.053 0.000 1.042 203 V CA -0.636 61.713 62.300 0.083 0.000 0.928 203 V CB 1.560 33.460 31.823 0.128 0.000 0.986 203 V HN 0.175 nan 8.190 nan 0.000 0.462 204 I N 4.792 125.407 120.570 0.075 0.000 2.372 204 I HA 0.236 4.406 4.170 -0.000 0.000 0.298 204 I C 0.818 176.997 176.117 0.102 0.000 1.137 204 I CA 0.318 61.692 61.300 0.123 0.000 1.314 204 I CB 0.452 38.559 38.000 0.178 0.000 1.444 204 I HN 0.690 nan 8.210 nan 0.000 0.541 205 A N 7.072 129.946 122.820 0.089 0.000 2.309 205 A HA 0.571 4.891 4.320 -0.000 0.000 0.290 205 A C -0.243 177.377 177.584 0.061 0.000 1.206 205 A CA -0.354 51.719 52.037 0.060 0.000 0.850 205 A CB 0.467 19.486 19.000 0.033 0.000 1.118 205 A HN 0.446 nan 8.150 nan 0.000 0.523 206 V N 3.244 123.189 119.914 0.052 0.000 2.357 206 V HA 0.594 4.713 4.120 -0.000 0.000 0.284 206 V C 0.939 177.053 176.094 0.033 0.000 1.018 206 V CA -0.144 62.185 62.300 0.048 0.000 0.841 206 V CB 1.348 33.205 31.823 0.056 0.000 0.991 206 V HN 1.068 nan 8.190 nan 0.000 0.437 207 G N 3.149 111.967 108.800 0.029 0.000 2.425 207 G HA2 0.679 4.639 3.960 -0.000 0.000 0.302 207 G HA3 0.679 4.639 3.960 -0.000 0.000 0.302 207 G C -0.360 174.554 174.900 0.023 0.000 1.159 207 G CA -0.254 44.855 45.100 0.014 0.000 0.865 207 G HN 1.048 nan 8.290 nan 0.000 0.515 208 A N 0.195 123.016 122.820 0.002 0.000 2.317 208 A HA 0.770 5.090 4.320 -0.000 0.000 0.327 208 A C 0.216 177.788 177.584 -0.019 0.000 1.178 208 A CA -0.443 51.594 52.037 0.001 0.000 0.817 208 A CB 1.231 20.222 19.000 -0.015 0.000 1.189 208 A HN 1.682 nan 8.150 nan 0.000 0.489 209 V N -0.094 119.819 119.914 -0.002 0.000 3.166 209 V HA 0.818 4.938 4.120 -0.000 0.000 0.317 209 V C -0.236 175.770 176.094 -0.147 0.000 1.136 209 V CA -0.631 61.636 62.300 -0.054 0.000 1.035 209 V CB 1.578 33.393 31.823 -0.014 0.000 1.110 209 V HN 0.948 nan 8.190 nan 0.000 0.450 210 D N -0.869 119.418 120.400 -0.189 0.000 2.567 210 D HA 0.349 4.989 4.640 -0.000 0.000 0.275 210 D C 0.440 176.537 176.300 -0.338 0.000 1.195 210 D CA -0.668 53.136 54.000 -0.327 0.000 1.087 210 D CB 0.325 41.007 40.800 -0.196 0.000 1.165 210 D HN 0.287 nan 8.370 nan 0.000 0.609 211 F N -0.334 119.589 119.950 -0.046 0.000 2.604 211 F HA 0.061 4.587 4.527 -0.000 0.000 0.298 211 F C 1.482 177.216 175.800 -0.109 0.000 1.131 211 F CA 0.503 58.459 58.000 -0.073 0.000 1.457 211 F CB -0.322 38.655 39.000 -0.039 0.000 1.095 211 F HN 0.244 nan 8.300 nan 0.000 0.574 212 D N 0.393 120.815 120.400 0.036 0.000 2.340 212 D HA 0.093 4.733 4.640 -0.000 0.000 0.220 212 D C 0.771 177.026 176.300 -0.075 0.000 1.039 212 D CA 0.342 54.334 54.000 -0.013 0.000 0.866 212 D CB 0.132 40.936 40.800 0.006 0.000 0.913 212 D HN 0.240 nan 8.370 nan 0.000 0.523 213 L N 0.266 121.404 121.223 -0.141 0.000 3.533 213 L HA -0.261 4.079 4.340 -0.000 0.000 0.477 213 L C -0.289 176.613 176.870 0.053 0.000 1.306 213 L CA 0.471 55.217 54.840 -0.156 0.000 0.850 213 L CB -1.959 39.925 42.059 -0.291 0.000 1.654 213 L HN -0.002 nan 8.230 nan 0.000 0.863 214 R N 0.496 121.007 120.500 0.018 0.000 2.532 214 R HA 0.763 5.103 4.340 -0.000 0.000 0.295 214 R C -0.231 176.012 176.300 -0.095 0.000 0.968 214 R CA -1.052 55.069 56.100 0.034 0.000 0.916 214 R CB 1.405 31.710 30.300 0.008 0.000 1.124 214 R HN 0.087 nan 8.270 nan 0.000 0.463 215 L N 0.746 121.817 121.223 -0.252 0.000 2.439 215 L HA 0.327 4.666 4.340 -0.000 0.000 0.269 215 L C 0.373 177.143 176.870 -0.166 0.000 1.179 215 L CA 0.261 54.959 54.840 -0.237 0.000 0.828 215 L CB 0.812 42.654 42.059 -0.362 0.000 1.106 215 L HN 0.529 nan 8.230 nan 0.000 0.467 225 I N -1.237 119.348 120.570 0.025 0.000 2.892 225 I HA 0.523 4.692 4.170 -0.000 0.000 0.306 225 I C -0.501 175.658 176.117 0.071 0.000 1.078 225 I CA -0.551 60.774 61.300 0.042 0.000 1.032 225 I CB 2.361 40.377 38.000 0.027 0.000 1.229 225 I HN 0.159 nan 8.210 nan 0.000 0.435 226 D N 3.559 124.016 120.400 0.095 0.000 2.380 226 D HA 0.378 5.017 4.640 -0.000 0.000 0.212 226 D C 0.238 176.582 176.300 0.074 0.000 1.021 226 D CA 0.907 54.984 54.000 0.129 0.000 0.884 226 D CB 2.063 43.006 40.800 0.237 0.000 1.001 226 D HN 0.534 nan 8.370 nan 0.000 0.506 227 I N 0.612 121.217 120.570 0.059 0.000 2.800 227 I HA 0.085 4.255 4.170 -0.000 0.000 0.294 227 I C -1.553 174.588 176.117 0.041 0.000 1.538 227 I CA -0.825 60.495 61.300 0.033 0.000 1.010 227 I CB 2.186 40.184 38.000 -0.003 0.000 1.381 227 I HN -0.246 nan 8.210 nan 0.000 0.462 228 V N 3.885 123.835 119.914 0.060 0.000 2.975 228 V HA 1.088 5.208 4.120 -0.000 0.000 0.318 228 V C -0.352 175.769 176.094 0.044 0.000 1.077 228 V CA 0.348 62.703 62.300 0.092 0.000 1.000 228 V CB 1.430 33.352 31.823 0.166 0.000 1.066 228 V HN 1.215 nan 8.190 nan 0.000 0.452 229 A N 2.819 125.683 122.820 0.074 0.000 2.536 229 A HA 0.933 5.253 4.320 -0.000 0.000 0.293 229 A C -3.318 174.310 177.584 0.073 0.000 1.119 229 A CA -1.413 50.598 52.037 -0.043 0.000 0.654 229 A CB 1.218 20.167 19.000 -0.086 0.000 1.291 229 A HN 0.705 nan 8.150 nan 0.000 0.439 230 P HA 0.469 nan 4.420 nan 0.000 0.277 230 P C 0.495 177.723 177.300 -0.120 0.000 1.240 230 P CA 0.519 63.537 63.100 -0.138 0.000 0.798 230 P CB 1.225 32.797 31.700 -0.212 0.000 0.979 231 G N 0.260 108.950 108.800 -0.185 0.000 3.873 231 G HA2 0.211 4.170 3.960 -0.000 0.000 0.232 231 G HA3 0.211 4.170 3.960 -0.000 0.000 0.232 231 G C -0.742 174.092 174.900 -0.110 0.000 1.097 231 G CA 0.130 45.185 45.100 -0.074 0.000 0.889 231 G HN 0.388 nan 8.290 nan 0.000 0.532 232 V N 1.063 120.818 119.914 -0.265 0.000 2.407 232 V HA 0.698 4.818 4.120 -0.000 0.000 0.291 232 V C 0.857 176.900 176.094 -0.086 0.000 1.018 232 V CA 0.167 62.364 62.300 -0.172 0.000 0.842 232 V CB 0.854 32.566 31.823 -0.186 0.000 0.996 232 V HN 0.934 nan 8.190 nan 0.000 0.426 233 G N 5.335 114.174 108.800 0.064 0.000 2.341 233 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.278 233 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.278 233 G C -0.308 174.757 174.900 0.274 0.000 1.111 233 G CA 0.170 45.374 45.100 0.173 0.000 0.982 233 G HN 0.991 nan 8.290 nan 0.000 0.502 234 I N -2.266 118.443 120.570 0.232 0.000 2.404 234 I HA 0.695 4.864 4.170 -0.000 0.000 0.293 234 I C 0.017 176.288 176.117 0.257 0.000 0.992 234 I CA -1.187 60.288 61.300 0.292 0.000 1.149 234 I CB 1.718 39.914 38.000 0.326 0.000 1.315 234 I HN -0.026 nan 8.210 nan 0.000 0.446 235 K N 4.244 124.748 120.400 0.174 0.000 2.138 235 K HA 0.671 4.991 4.320 -0.000 0.000 0.263 235 K C -0.527 176.056 176.600 -0.028 0.000 0.965 235 K CA -0.572 55.782 56.287 0.111 0.000 0.868 235 K CB 2.134 34.669 32.500 0.058 0.000 1.083 235 K HN 0.761 nan 8.250 nan 0.000 0.443 236 S N 0.348 115.986 115.700 -0.103 0.000 2.643 236 S HA 0.288 4.758 4.470 -0.000 0.000 0.270 236 S C -0.874 173.751 174.600 0.041 0.000 1.166 236 S CA -0.695 57.358 58.200 -0.246 0.000 0.815 236 S CB 1.086 63.764 63.200 -0.871 0.000 1.139 236 S HN 0.725 nan 8.310 nan 0.000 0.472 237 T N 0.241 114.783 114.554 -0.019 0.000 2.724 237 T HA 0.497 4.847 4.350 -0.000 0.000 0.324 237 T C -0.638 174.094 174.700 0.052 0.000 1.071 237 T CA 0.378 62.398 62.100 -0.133 0.000 1.061 237 T CB 0.348 68.865 68.868 -0.585 0.000 0.990 237 T HN 0.740 nan 8.240 nan 0.000 0.543 238 Y N -0.953 119.245 120.300 -0.170 0.000 2.814 238 Y HA 0.355 4.904 4.550 -0.000 0.000 0.348 238 Y C -0.845 175.074 175.900 0.030 0.000 1.245 238 Y CA -1.524 56.570 58.100 -0.009 0.000 1.086 238 Y CB 0.803 39.303 38.460 0.067 0.000 1.373 238 Y HN 0.865 nan 8.280 nan 0.000 0.451 239 L N 3.455 124.389 121.223 -0.482 0.000 2.554 239 L HA -0.032 4.308 4.340 -0.000 0.000 0.293 239 L C 0.039 176.851 176.870 -0.097 0.000 1.252 239 L CA 1.179 55.842 54.840 -0.295 0.000 0.862 239 L CB 0.075 41.891 42.059 -0.404 0.000 1.113 239 L HN 0.808 nan 8.230 nan 0.000 0.510 240 D N 1.698 122.044 120.400 -0.090 0.000 2.713 240 D HA -0.232 4.408 4.640 -0.000 0.000 0.231 240 D C 0.813 177.029 176.300 -0.140 0.000 1.173 240 D CA 1.032 54.977 54.000 -0.091 0.000 0.628 240 D CB -1.109 39.653 40.800 -0.064 0.000 1.033 240 D HN 0.761 nan 8.370 nan 0.000 0.419 241 S N -3.201 112.387 115.700 -0.188 0.000 2.929 241 S HA -0.190 4.280 4.470 -0.000 0.000 0.271 241 S C 1.273 175.609 174.600 -0.440 0.000 1.295 241 S CA 1.200 59.036 58.200 -0.608 0.000 1.277 241 S CB -1.244 61.644 63.200 -0.520 0.000 1.557 241 S HN 0.935 nan 8.310 nan 0.000 0.666 242 G N -0.670 108.015 108.800 -0.192 0.000 2.486 242 G HA2 0.545 4.505 3.960 -0.000 0.000 0.272 242 G HA3 0.545 4.505 3.960 -0.000 0.000 0.272 242 G C -0.382 174.273 174.900 -0.409 0.000 1.426 242 G CA -0.079 44.925 45.100 -0.160 0.000 1.058 242 G HN 0.347 nan 8.290 nan 0.000 0.531 243 Y N -2.226 118.223 120.300 0.248 0.000 2.705 243 Y HA 0.662 5.212 4.550 -0.000 0.000 0.332 243 Y C 0.247 176.220 175.900 0.121 0.000 1.157 243 Y CA -0.378 57.842 58.100 0.199 0.000 1.091 243 Y CB 2.154 40.689 38.460 0.125 0.000 1.301 243 Y HN 0.802 nan 8.280 nan 0.000 0.488 244 A N 0.713 123.673 122.820 0.234 0.000 2.532 244 A HA 0.473 4.793 4.320 -0.000 0.000 0.296 244 A C -1.626 176.024 177.584 0.110 0.000 1.058 244 A CA -0.727 51.313 52.037 0.005 0.000 0.729 244 A CB 1.326 20.032 19.000 -0.490 0.000 1.285 244 A HN 0.695 nan 8.150 nan 0.000 0.396 245 E N 3.063 123.301 120.200 0.064 0.000 2.044 245 E HA 0.536 4.886 4.350 -0.000 0.000 0.282 245 E C -1.050 175.569 176.600 0.030 0.000 1.031 245 E CA -0.269 56.190 56.400 0.099 0.000 0.824 245 E CB 0.279 30.030 29.700 0.085 0.000 1.076 245 E HN 0.585 nan 8.360 nan 0.000 0.395 246 L N 2.589 123.813 121.223 0.002 0.000 2.331 246 L HA 0.551 4.891 4.340 -0.000 0.000 0.275 246 L C -0.108 176.760 176.870 -0.004 0.000 1.022 246 L CA -1.015 53.766 54.840 -0.100 0.000 0.812 246 L CB 2.047 43.845 42.059 -0.434 0.000 1.257 246 L HN 0.343 nan 8.230 nan 0.000 0.435 247 S N 0.317 116.037 115.700 0.032 0.000 2.561 247 S HA 0.915 5.385 4.470 -0.000 0.000 0.303 247 S C -0.080 174.553 174.600 0.056 0.000 1.110 247 S CA -0.402 57.818 58.200 0.033 0.000 1.034 247 S CB 1.950 65.165 63.200 0.024 0.000 1.010 247 S HN 1.026 nan 8.310 nan 0.000 0.482 248 G N 1.368 110.185 108.800 0.029 0.000 2.327 248 G HA2 0.245 4.205 3.960 -0.000 0.000 0.291 248 G HA3 0.245 4.205 3.960 -0.000 0.000 0.291 248 G C 0.261 175.166 174.900 0.009 0.000 1.290 248 G CA -0.155 44.964 45.100 0.031 0.000 0.857 248 G HN 0.421 nan 8.290 nan 0.000 0.520 249 T N 1.113 115.661 114.554 -0.010 0.000 2.732 249 T HA 0.147 4.497 4.350 -0.000 0.000 0.261 249 T C 2.786 177.497 174.700 0.018 0.000 1.040 249 T CA 2.493 64.585 62.100 -0.015 0.000 1.145 249 T CB -0.618 68.222 68.868 -0.046 0.000 0.866 249 T HN 1.432 nan 8.240 nan 0.000 0.427 250 A N 1.015 123.851 122.820 0.026 0.000 2.148 250 A HA -0.143 4.177 4.320 -0.000 0.000 0.222 250 A C 2.010 179.656 177.584 0.103 0.000 1.161 250 A CA 1.525 53.606 52.037 0.073 0.000 0.662 250 A CB -0.775 18.279 19.000 0.090 0.000 0.799 250 A HN 0.387 nan 8.150 nan 0.000 0.466 251 M N -1.404 118.244 119.600 0.081 0.000 2.556 251 M HA 0.255 4.735 4.480 -0.000 0.000 0.245 251 M C 2.068 178.476 176.300 0.179 0.000 1.128 251 M CA 0.912 56.279 55.300 0.112 0.000 1.069 251 M CB -0.117 32.543 32.600 0.101 0.000 1.469 251 M HN 0.393 nan 8.290 nan 0.000 0.494 252 A N -0.317 122.589 122.820 0.144 0.000 1.898 252 A HA 0.209 4.528 4.320 -0.000 0.000 0.214 252 A C 2.320 180.014 177.584 0.183 0.000 1.183 252 A CA 1.387 53.535 52.037 0.185 0.000 0.622 252 A CB -0.874 18.180 19.000 0.090 0.000 0.824 252 A HN 0.403 nan 8.150 nan 0.000 0.444 253 A N 0.469 123.356 122.820 0.112 0.000 1.933 253 A HA -0.016 4.303 4.320 -0.000 0.000 0.218 253 A C 0.141 177.765 177.584 0.066 0.000 1.175 253 A CA 1.777 53.867 52.037 0.087 0.000 0.628 253 A CB -1.669 17.377 19.000 0.077 0.000 0.814 253 A HN 0.426 nan 8.150 nan 0.000 0.444 254 P HA -0.181 nan 4.420 nan 0.000 0.217 254 P C 0.679 177.924 177.300 -0.091 0.000 1.148 254 P CA 1.657 64.720 63.100 -0.062 0.000 0.828 254 P CB -0.202 31.409 31.700 -0.147 0.000 0.783 255 H N -1.780 117.300 119.070 0.016 0.000 2.389 255 H HA -0.066 4.490 4.556 -0.000 0.000 0.299 255 H C 1.810 177.133 175.328 -0.009 0.000 1.081 255 H CA 0.997 57.049 56.048 0.006 0.000 1.345 255 H CB -0.756 29.003 29.762 -0.005 0.000 1.393 255 H HN -0.077 nan 8.280 nan 0.000 0.520 256 V N 0.690 120.668 119.914 0.107 0.000 2.270 256 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 256 V C 2.621 178.745 176.094 0.050 0.000 1.043 256 V CA 1.521 63.853 62.300 0.055 0.000 1.014 256 V CB -1.069 30.781 31.823 0.046 0.000 0.645 256 V HN 0.579 nan 8.190 nan 0.000 0.447 257 A N 0.888 123.736 122.820 0.046 0.000 1.869 257 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 257 A C 2.457 180.063 177.584 0.038 0.000 1.203 257 A CA 2.575 54.636 52.037 0.040 0.000 0.638 257 A CB -1.566 17.451 19.000 0.028 0.000 0.831 257 A HN 0.553 nan 8.150 nan 0.000 0.450 258 G N -0.827 107.991 108.800 0.030 0.000 2.476 258 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.218 258 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.218 258 G C 1.799 176.737 174.900 0.064 0.000 1.164 258 G CA 1.859 46.985 45.100 0.043 0.000 0.768 258 G HN 1.024 nan 8.290 nan 0.000 0.560 259 A N 0.554 123.411 122.820 0.062 0.000 1.927 259 A HA -0.072 4.247 4.320 -0.000 0.000 0.220 259 A C 2.460 180.075 177.584 0.052 0.000 1.185 259 A CA 1.700 53.770 52.037 0.054 0.000 0.639 259 A CB -0.476 18.540 19.000 0.026 0.000 0.820 259 A HN 0.388 nan 8.150 nan 0.000 0.451 260 L N -0.969 120.283 121.223 0.048 0.000 2.046 260 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 260 L C 3.102 180.003 176.870 0.052 0.000 1.077 260 L CA 1.056 55.925 54.840 0.048 0.000 0.747 260 L CB -0.568 41.523 42.059 0.052 0.000 0.896 260 L HN 0.443 nan 8.230 nan 0.000 0.432 261 A N 0.449 123.301 122.820 0.054 0.000 1.869 261 A HA -0.247 4.072 4.320 -0.000 0.000 0.218 261 A C 2.229 179.853 177.584 0.066 0.000 1.203 261 A CA 2.025 54.095 52.037 0.056 0.000 0.638 261 A CB -0.985 18.047 19.000 0.052 0.000 0.831 261 A HN 0.366 nan 8.150 nan 0.000 0.450 262 L N -0.368 120.904 121.223 0.082 0.000 1.971 262 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 262 L C 2.625 179.540 176.870 0.075 0.000 1.072 262 L CA 1.757 56.654 54.840 0.095 0.000 0.758 262 L CB -0.876 41.256 42.059 0.122 0.000 0.889 262 L HN 0.407 nan 8.230 nan 0.000 0.433 263 I N -0.011 120.596 120.570 0.061 0.000 2.163 263 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 263 I C 2.619 178.774 176.117 0.063 0.000 1.085 263 I CA 1.758 63.091 61.300 0.055 0.000 1.347 263 I CB -0.570 37.453 38.000 0.039 0.000 1.044 263 I HN 0.270 nan 8.210 nan 0.000 0.408 264 I N 1.006 121.610 120.570 0.058 0.000 2.118 264 I HA -0.343 3.827 4.170 -0.000 0.000 0.241 264 I C 2.343 178.499 176.117 0.065 0.000 1.070 264 I CA 1.682 63.016 61.300 0.057 0.000 1.327 264 I CB -0.586 37.443 38.000 0.048 0.000 1.034 264 I HN 0.290 nan 8.210 nan 0.000 0.405 265 N N 0.931 119.669 118.700 0.063 0.000 2.043 265 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 265 N C 1.802 177.354 175.510 0.070 0.000 1.037 265 N CA 1.672 54.760 53.050 0.062 0.000 0.851 265 N CB -0.487 38.036 38.487 0.061 0.000 1.027 265 N HN 0.422 nan 8.380 nan 0.000 0.422 266 L N -2.303 118.965 121.223 0.074 0.000 2.179 266 L HA 0.342 4.682 4.340 -0.000 0.000 0.208 266 L C 1.954 178.882 176.870 0.097 0.000 1.096 266 L CA 1.459 56.343 54.840 0.073 0.000 0.779 266 L CB -0.594 41.503 42.059 0.064 0.000 0.922 266 L HN -0.033 nan 8.230 nan 0.000 0.443 267 A N 0.002 122.897 122.820 0.126 0.000 2.016 267 A HA -0.050 4.269 4.320 -0.000 0.000 0.217 267 A C 2.177 179.932 177.584 0.285 0.000 1.162 267 A CA 1.185 53.356 52.037 0.224 0.000 0.662 267 A CB -0.419 18.704 19.000 0.205 0.000 0.812 267 A HN 0.585 nan 8.150 nan 0.000 0.450 268 E N -0.008 120.292 120.200 0.167 0.000 2.107 268 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 268 E C 1.273 177.952 176.600 0.131 0.000 0.982 268 E CA 0.967 57.457 56.400 0.149 0.000 0.809 268 E CB -0.144 29.609 29.700 0.088 0.000 0.756 268 E HN 0.485 nan 8.360 nan 0.000 0.459 269 D N 0.806 121.261 120.400 0.092 0.000 2.116 269 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 269 D C 1.849 178.169 176.300 0.032 0.000 0.998 269 D CA 1.557 55.590 54.000 0.056 0.000 0.836 269 D CB -0.282 40.543 40.800 0.042 0.000 0.951 269 D HN 0.183 nan 8.370 nan 0.000 0.449 270 A N -0.371 122.460 122.820 0.018 0.000 1.873 270 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 270 A C 1.968 179.436 177.584 -0.193 0.000 1.186 270 A CA 1.007 52.968 52.037 -0.128 0.000 0.616 270 A CB -0.839 18.012 19.000 -0.247 0.000 0.823 270 A HN 0.218 nan 8.150 nan 0.000 0.442 271 F N -1.319 118.640 119.950 0.015 0.000 2.664 271 F HA 0.167 4.694 4.527 -0.000 0.000 0.296 271 F C 0.805 176.613 175.800 0.012 0.000 1.125 271 F CA 0.888 58.896 58.000 0.014 0.000 1.444 271 F CB 0.035 39.043 39.000 0.015 0.000 1.114 271 F HN 0.082 nan 8.300 nan 0.000 0.576 272 K N 0.659 121.154 120.400 0.158 0.000 3.117 272 K HA -0.237 4.082 4.320 -0.000 0.000 0.269 272 K C -0.084 176.573 176.600 0.094 0.000 1.098 272 K CA 0.524 56.867 56.287 0.094 0.000 0.785 272 K CB -1.056 31.478 32.500 0.057 0.000 1.242 272 K HN 0.377 nan 8.250 nan 0.000 0.491 273 R N -0.565 120.001 120.500 0.109 0.000 2.604 273 R HA 0.297 4.637 4.340 -0.000 0.000 0.261 273 R C -1.154 175.178 176.300 0.054 0.000 1.080 273 R CA -0.582 55.563 56.100 0.076 0.000 0.917 273 R CB 1.547 31.900 30.300 0.089 0.000 1.252 273 R HN 0.015 nan 8.270 nan 0.000 0.456 274 S N 2.534 118.249 115.700 0.025 0.000 2.563 274 S HA 0.219 4.688 4.470 -0.000 0.000 0.284 274 S C -0.047 174.543 174.600 -0.017 0.000 1.331 274 S CA 0.059 58.264 58.200 0.007 0.000 1.047 274 S CB 0.227 63.426 63.200 -0.001 0.000 0.859 274 S HN 0.342 nan 8.310 nan 0.000 0.514 275 L N 2.513 123.720 121.223 -0.027 0.000 2.385 275 L HA 0.395 4.735 4.340 -0.000 0.000 0.273 275 L C 0.491 177.336 176.870 -0.041 0.000 0.990 275 L CA -0.666 54.136 54.840 -0.062 0.000 0.821 275 L CB 2.016 44.023 42.059 -0.086 0.000 1.279 275 L HN 0.740 nan 8.230 nan 0.000 0.412 276 S N 0.194 115.865 115.700 -0.048 0.000 2.589 276 S HA 0.018 4.488 4.470 -0.000 0.000 0.265 276 S C 0.975 175.566 174.600 -0.015 0.000 1.342 276 S CA 0.039 58.221 58.200 -0.031 0.000 1.005 276 S CB 1.085 64.265 63.200 -0.033 0.000 0.909 276 S HN 0.786 nan 8.310 nan 0.000 0.555 277 E N 1.034 121.232 120.200 -0.005 0.000 2.204 277 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 277 E C 1.481 178.108 176.600 0.046 0.000 0.989 277 E CA 1.814 58.225 56.400 0.019 0.000 0.824 277 E CB -1.217 28.490 29.700 0.011 0.000 0.756 277 E HN 0.700 nan 8.360 nan 0.000 0.477 278 T N 0.739 115.308 114.554 0.025 0.000 2.684 278 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 278 T C 1.526 176.271 174.700 0.076 0.000 1.036 278 T CA 1.715 63.846 62.100 0.051 0.000 1.148 278 T CB -0.298 68.580 68.868 0.016 0.000 0.863 278 T HN 0.355 nan 8.240 nan 0.000 0.436 279 E N 0.319 120.524 120.200 0.008 0.000 2.208 279 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 279 E C 2.127 178.710 176.600 -0.028 0.000 0.988 279 E CA 0.446 56.820 56.400 -0.043 0.000 0.828 279 E CB -0.077 29.544 29.700 -0.131 0.000 0.763 279 E HN 0.356 nan 8.360 nan 0.000 0.478 280 I N 0.501 121.078 120.570 0.012 0.000 2.315 280 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 280 I C 2.303 178.463 176.117 0.071 0.000 1.117 280 I CA 1.272 62.593 61.300 0.034 0.000 1.404 280 I CB -0.856 37.172 38.000 0.047 0.000 1.071 280 I HN 0.187 nan 8.210 nan 0.000 0.419 281 Y N 2.311 122.606 120.300 -0.007 0.000 2.200 281 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 281 Y C 2.613 178.515 175.900 0.003 0.000 1.137 281 Y CA 1.712 59.815 58.100 0.004 0.000 1.163 281 Y CB -0.317 38.148 38.460 0.008 0.000 0.988 281 Y HN 0.101 nan 8.280 nan 0.000 0.518 282 A N 0.231 123.037 122.820 -0.023 0.000 1.948 282 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 282 A C 2.065 179.589 177.584 -0.100 0.000 1.177 282 A CA 2.001 53.989 52.037 -0.082 0.000 0.636 282 A CB -0.558 18.440 19.000 -0.003 0.000 0.815 282 A HN 0.594 nan 8.150 nan 0.000 0.449 283 Q N -1.381 118.382 119.800 -0.061 0.000 2.269 283 Q HA 0.004 4.344 4.340 -0.000 0.000 0.201 283 Q C 2.043 178.009 176.000 -0.056 0.000 0.946 283 Q CA 0.943 56.730 55.803 -0.026 0.000 0.877 283 Q CB -0.319 28.426 28.738 0.012 0.000 0.963 283 Q HN 0.625 nan 8.270 nan 0.000 0.472 284 L N 0.797 121.958 121.223 -0.105 0.000 2.056 284 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 284 L C 2.154 178.915 176.870 -0.180 0.000 1.078 284 L CA 1.362 56.127 54.840 -0.126 0.000 0.749 284 L CB -0.518 41.461 42.059 -0.134 0.000 0.901 284 L HN 0.102 nan 8.230 nan 0.000 0.433 285 V N -1.183 118.554 119.914 -0.295 0.000 3.041 285 V HA -0.066 4.054 4.120 -0.000 0.000 0.260 285 V C 2.125 178.134 176.094 -0.143 0.000 1.105 285 V CA 1.231 63.365 62.300 -0.277 0.000 1.125 285 V CB -1.163 30.395 31.823 -0.442 0.000 0.730 285 V HN 0.688 nan 8.190 nan 0.000 0.479 286 R N 0.384 120.821 120.500 -0.106 0.000 2.426 286 R HA 0.319 4.658 4.340 -0.000 0.000 0.263 286 R C 1.099 177.372 176.300 -0.045 0.000 0.961 286 R CA -0.171 55.895 56.100 -0.056 0.000 1.086 286 R CB -0.212 30.071 30.300 -0.029 0.000 1.186 286 R HN 0.421 nan 8.270 nan 0.000 0.537 287 R N 0.922 121.385 120.500 -0.061 0.000 2.767 287 R HA 0.346 4.686 4.340 -0.000 0.000 0.377 287 R C -0.794 175.467 176.300 -0.065 0.000 1.151 287 R CA -0.064 56.004 56.100 -0.053 0.000 1.046 287 R CB 1.694 31.965 30.300 -0.049 0.000 1.404 287 R HN 0.193 nan 8.270 nan 0.000 0.580 288 A N 0.320 123.108 122.820 -0.052 0.000 2.343 288 A HA 0.530 4.850 4.320 -0.000 0.000 0.308 288 A C -0.447 177.142 177.584 0.008 0.000 1.092 288 A CA -0.478 51.541 52.037 -0.031 0.000 0.751 288 A CB 1.468 20.445 19.000 -0.038 0.000 1.203 288 A HN 0.053 nan 8.150 nan 0.000 0.452 289 T N 5.020 119.606 114.554 0.055 0.000 2.758 289 T HA 0.537 4.887 4.350 -0.000 0.000 0.285 289 T C -2.722 172.028 174.700 0.083 0.000 0.981 289 T CA -0.924 61.212 62.100 0.060 0.000 0.965 289 T CB 1.159 70.076 68.868 0.082 0.000 0.927 289 T HN 0.399 nan 8.240 nan 0.000 0.448 290 P HA 0.257 nan 4.420 nan 0.000 0.276 290 P C 0.846 178.150 177.300 0.006 0.000 1.230 290 P CA -0.354 62.773 63.100 0.046 0.000 0.776 290 P CB 0.532 32.244 31.700 0.019 0.000 0.888 291 I N 1.293 121.862 120.570 -0.001 0.000 2.439 291 I HA -0.004 4.166 4.170 -0.000 0.000 0.251 291 I C 1.345 177.283 176.117 -0.299 0.000 1.139 291 I CA 1.236 62.456 61.300 -0.134 0.000 1.438 291 I CB -0.822 37.122 38.000 -0.094 0.000 1.085 291 I HN 0.624 nan 8.210 nan 0.000 0.427 292 G N 0.457 109.098 108.800 -0.265 0.000 2.186 292 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.130 292 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.130 292 G C 0.028 174.709 174.900 -0.366 0.000 1.031 292 G CA -0.519 44.415 45.100 -0.277 0.000 0.697 292 G HN 0.115 nan 8.290 nan 0.000 0.494 293 F N 1.338 121.286 119.950 -0.003 0.000 2.444 293 F HA 0.673 5.200 4.527 -0.000 0.000 0.227 293 F C 1.759 177.560 175.800 0.002 0.000 1.217 293 F CA 1.124 59.122 58.000 -0.003 0.000 0.983 293 F CB -0.673 38.326 39.000 -0.002 0.000 1.355 293 F HN 0.327 nan 8.300 nan 0.000 0.636 294 T N -2.921 111.771 114.554 0.231 0.000 2.838 294 T HA 0.658 5.007 4.350 -0.000 0.000 0.292 294 T C 0.401 175.165 174.700 0.107 0.000 1.113 294 T CA -0.331 61.839 62.100 0.118 0.000 1.008 294 T CB 1.271 70.190 68.868 0.085 0.000 1.259 294 T HN 0.387 nan 8.240 nan 0.000 0.520 295 A N 0.231 123.095 122.820 0.073 0.000 1.969 295 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 295 A C 2.303 179.922 177.584 0.058 0.000 1.169 295 A CA 1.713 53.790 52.037 0.067 0.000 0.635 295 A CB -1.082 17.951 19.000 0.055 0.000 0.810 295 A HN 0.953 nan 8.150 nan 0.000 0.445 296 Q N -0.872 118.957 119.800 0.048 0.000 2.297 296 Q HA 0.147 4.487 4.340 -0.000 0.000 0.204 296 Q C 1.857 177.869 176.000 0.019 0.000 0.962 296 Q CA 1.289 57.111 55.803 0.031 0.000 0.879 296 Q CB -0.358 28.394 28.738 0.023 0.000 0.947 296 Q HN 0.462 nan 8.270 nan 0.000 0.462 297 A N 2.338 125.174 122.820 0.027 0.000 1.861 297 A HA -0.141 4.178 4.320 -0.000 0.000 0.212 297 A C 1.861 179.447 177.584 0.002 0.000 1.199 297 A CA 1.113 53.141 52.037 -0.014 0.000 0.613 297 A CB -0.266 18.704 19.000 -0.049 0.000 0.846 297 A HN 0.603 nan 8.150 nan 0.000 0.446 298 E N -1.032 119.214 120.200 0.076 0.000 2.481 298 E HA 0.398 4.748 4.350 -0.000 0.000 0.198 298 E C 1.103 177.758 176.600 0.093 0.000 1.027 298 E CA 0.429 56.895 56.400 0.110 0.000 0.900 298 E CB -0.226 29.614 29.700 0.233 0.000 0.993 298 E HN 0.668 nan 8.360 nan 0.000 0.482 299 G N 2.621 111.465 108.800 0.073 0.000 2.591 299 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.298 299 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.298 299 G C 0.616 175.556 174.900 0.067 0.000 1.195 299 G CA 0.363 45.504 45.100 0.069 0.000 0.989 299 G HN 0.342 nan 8.290 nan 0.000 0.551 300 N N 3.042 121.773 118.700 0.053 0.000 2.422 300 N HA 0.331 5.071 4.740 -0.000 0.000 0.181 300 N C 1.220 176.757 175.510 0.045 0.000 1.080 300 N CA 1.951 55.020 53.050 0.031 0.000 0.893 300 N CB 0.722 39.201 38.487 -0.013 0.000 0.973 300 N HN 1.690 nan 8.380 nan 0.000 0.456 301 G N 0.692 109.537 108.800 0.076 0.000 2.297 301 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.209 301 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.209 301 G C -1.455 173.542 174.900 0.162 0.000 1.267 301 G CA -0.809 44.367 45.100 0.126 0.000 1.127 301 G HN 0.092 nan 8.290 nan 0.000 0.498 302 F N 0.642 120.603 119.950 0.017 0.000 2.399 302 F HA 0.759 5.286 4.527 -0.000 0.000 0.334 302 F C 0.510 176.307 175.800 -0.004 0.000 1.097 302 F CA -1.074 56.932 58.000 0.009 0.000 1.076 302 F CB 1.496 40.504 39.000 0.013 0.000 1.162 302 F HN 0.542 nan 8.300 nan 0.000 0.495 303 L N 5.163 125.888 121.223 -0.830 0.000 2.433 303 L HA 0.278 4.618 4.340 -0.000 0.000 0.275 303 L C -0.073 176.546 176.870 -0.418 0.000 1.128 303 L CA 0.554 55.087 54.840 -0.513 0.000 0.875 303 L CB 0.119 41.899 42.059 -0.465 0.000 1.171 303 L HN 0.766 nan 8.230 nan 0.000 0.463 304 T N 2.204 116.658 114.554 -0.168 0.000 3.305 304 T HA 0.276 4.626 4.350 -0.000 0.000 0.348 304 T C 1.111 175.777 174.700 -0.057 0.000 1.394 304 T CA -0.546 61.513 62.100 -0.070 0.000 1.549 304 T CB -0.163 68.722 68.868 0.029 0.000 0.962 304 T HN 0.509 nan 8.240 nan 0.000 0.609 305 L N 0.371 121.551 121.223 -0.072 0.000 2.351 305 L HA -0.043 4.297 4.340 -0.000 0.000 0.220 305 L C 1.816 178.667 176.870 -0.033 0.000 1.127 305 L CA 1.270 56.081 54.840 -0.049 0.000 0.786 305 L CB -0.253 41.778 42.059 -0.047 0.000 0.914 305 L HN 0.510 nan 8.230 nan 0.000 0.443 306 D N -1.074 119.305 120.400 -0.034 0.000 2.388 306 D HA 0.038 4.677 4.640 -0.000 0.000 0.221 306 D C 1.827 178.117 176.300 -0.018 0.000 1.133 306 D CA 0.009 53.993 54.000 -0.026 0.000 0.831 306 D CB 0.263 41.043 40.800 -0.033 0.000 0.962 306 D HN 0.141 nan 8.370 nan 0.000 0.502 307 L N -0.205 121.008 121.223 -0.016 0.000 2.046 307 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 307 L C 1.748 178.610 176.870 -0.013 0.000 1.077 307 L CA 1.036 55.868 54.840 -0.013 0.000 0.747 307 L CB -0.054 41.996 42.059 -0.015 0.000 0.896 307 L HN 0.060 nan 8.230 nan 0.000 0.432 308 V N -0.378 119.531 119.914 -0.009 0.000 2.594 308 V HA -0.251 3.868 4.120 -0.000 0.000 0.253 308 V C 2.368 178.458 176.094 -0.005 0.000 1.069 308 V CA 1.569 63.866 62.300 -0.005 0.000 1.082 308 V CB -0.571 31.256 31.823 0.007 0.000 0.680 308 V HN 0.475 nan 8.190 nan 0.000 0.469 309 E N 0.120 120.317 120.200 -0.006 0.000 2.072 309 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 309 E C 2.440 179.037 176.600 -0.006 0.000 0.982 309 E CA 0.770 57.167 56.400 -0.005 0.000 0.803 309 E CB -0.138 29.559 29.700 -0.005 0.000 0.755 309 E HN 0.473 nan 8.360 nan 0.000 0.453 310 R N 0.898 121.392 120.500 -0.011 0.000 2.119 310 R HA -0.173 4.167 4.340 -0.000 0.000 0.246 310 R C 2.544 178.833 176.300 -0.018 0.000 1.146 310 R CA 1.810 57.902 56.100 -0.013 0.000 0.962 310 R CB -0.315 29.977 30.300 -0.014 0.000 0.863 310 R HN 0.302 nan 8.270 nan 0.000 0.442 311 I N -2.578 117.977 120.570 -0.024 0.000 3.427 311 I HA 0.049 4.219 4.170 -0.000 0.000 0.288 311 I C 1.255 177.348 176.117 -0.041 0.000 1.249 311 I CA 0.538 61.811 61.300 -0.045 0.000 1.421 311 I CB -0.067 37.898 38.000 -0.058 0.000 1.086 311 I HN -0.066 nan 8.210 nan 0.000 0.448 312 T N 2.050 116.600 114.554 -0.007 0.000 2.597 312 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 312 T C 1.971 176.717 174.700 0.077 0.000 1.053 312 T CA 2.203 64.322 62.100 0.030 0.000 1.165 312 T CB -1.264 67.621 68.868 0.028 0.000 0.863 312 T HN 0.639 nan 8.240 nan 0.000 0.427 313 G N 2.148 110.986 108.800 0.063 0.000 2.503 313 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.221 313 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.221 313 G C 0.672 175.683 174.900 0.186 0.000 1.131 313 G CA 0.655 45.818 45.100 0.105 0.000 0.756 313 G HN 0.437 nan 8.290 nan 0.000 0.572 314 Q N -0.172 119.653 119.800 0.042 0.000 2.274 314 Q HA 0.569 4.908 4.340 -0.000 0.000 0.256 314 Q C -1.400 174.431 176.000 -0.282 0.000 0.927 314 Q CA -0.069 55.713 55.803 -0.036 0.000 0.939 314 Q CB 1.325 30.015 28.738 -0.081 0.000 1.201 314 Q HN 0.309 nan 8.270 nan 0.000 0.426 315 F N -0.334 119.615 119.950 -0.002 0.000 2.591 315 F HA 0.217 4.744 4.527 -0.000 0.000 0.309 315 F C 0.549 176.348 175.800 -0.001 0.000 1.098 315 F CA -0.755 57.245 58.000 -0.001 0.000 0.937 315 F CB 2.007 41.007 39.000 -0.001 0.000 1.250 315 F HN 0.206 nan 8.300 nan 0.000 0.447 316 T N 2.572 117.212 114.554 0.143 0.000 2.937 316 T HA -0.024 4.326 4.350 -0.000 0.000 0.316 316 T C 1.152 175.900 174.700 0.080 0.000 1.079 316 T CA 0.212 62.359 62.100 0.079 0.000 1.131 316 T CB 0.670 69.572 68.868 0.057 0.000 1.000 316 T HN 0.760 nan 8.240 nan 0.000 0.549 317 E N 2.196 122.425 120.200 0.048 0.000 1.977 317 E HA -0.192 4.157 4.350 -0.000 0.000 0.232 317 E C 0.598 177.220 176.600 0.037 0.000 0.912 317 E CA 2.287 58.710 56.400 0.037 0.000 0.875 317 E CB -0.030 29.683 29.700 0.023 0.000 0.826 317 E HN 0.729 nan 8.360 nan 0.000 0.580 318 K N 0.000 120.417 120.400 0.028 0.000 2.780 318 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 318 K CA 0.000 56.301 56.287 0.023 0.000 0.838 318 K CB 0.000 32.510 32.500 0.017 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543