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 1q51_1_H DATA FIRST_RESID 18 DATA SEQUENCE NPFDAKAWRL VDGFDDLTDI TYHRHVDDAT VRVAFNRPEV RNAFRPHTVD DATA SEQUENCE ELYRVLDHAR MSPDVGVVLL TGNGPSPKDG GWAFCSGGDQ XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXLHIL EVQRLIRFMP KVVICLVNGW AAGGGHSLHV DATA SEQUENCE VCDLTLASRE YARFKQTDAD VGSFDGGYGS AYLARQVGQK FAREIFFLGR DATA SEQUENCE TYTAEQMHQM GAVNAVAEHA ELETVGLQWA AEINAKSPQA QRMLKFAFNL DATA SEQUENCE LDDGLVGQQL FAGEATRLAY MTDEAVEGRD AFLQKRPPDW SPFPRYF 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.569 175.510 0.098 0.000 1.280 18 N CA 0.000 53.210 53.050 0.266 0.000 0.885 18 N CB 0.000 38.707 38.487 0.367 0.000 1.341 19 P HA -0.014 nan 4.420 nan 0.000 0.218 19 P C 0.282 177.634 177.300 0.088 0.000 1.148 19 P CA 0.812 63.854 63.100 -0.096 0.000 0.822 19 P CB 0.013 31.563 31.700 -0.249 0.000 0.784 20 F N 1.335 121.300 119.950 0.025 0.000 2.506 20 F HA 0.198 4.726 4.527 0.001 0.000 0.371 20 F C 0.187 176.044 175.800 0.096 0.000 1.078 20 F CA -1.015 57.016 58.000 0.052 0.000 1.195 20 F CB -0.006 39.007 39.000 0.021 0.000 1.099 20 F HN -0.248 nan 8.300 nan 0.000 0.548 21 D N 5.479 125.586 120.400 -0.487 0.000 2.473 21 D HA 0.370 5.010 4.640 0.001 0.000 0.226 21 D C 0.838 176.717 176.300 -0.702 0.000 1.089 21 D CA 0.067 53.813 54.000 -0.423 0.000 0.883 21 D CB 1.297 41.996 40.800 -0.168 0.000 1.029 21 D HN 0.653 nan 8.370 nan 0.000 0.517 22 A N 4.562 126.930 122.820 -0.752 0.000 1.948 22 A HA -0.237 4.084 4.320 0.001 0.000 0.220 22 A C 1.915 179.383 177.584 -0.195 0.000 1.177 22 A CA 1.387 53.159 52.037 -0.442 0.000 0.636 22 A CB -0.318 18.655 19.000 -0.044 0.000 0.815 22 A HN 0.606 nan 8.150 nan 0.000 0.449 23 K N -0.625 119.663 120.400 -0.187 0.000 2.360 23 K HA 0.017 4.337 4.320 0.001 0.000 0.201 23 K C 1.856 178.302 176.600 -0.257 0.000 1.046 23 K CA 0.816 57.007 56.287 -0.160 0.000 0.945 23 K CB -0.196 32.225 32.500 -0.131 0.000 0.750 23 K HN 0.487 nan 8.250 nan 0.000 0.464 24 A N -0.104 122.487 122.820 -0.381 0.000 2.178 24 A HA 0.024 4.345 4.320 0.001 0.000 0.211 24 A C -0.185 176.794 177.584 -1.008 0.000 1.157 24 A CA 0.067 51.662 52.037 -0.737 0.000 0.780 24 A CB -0.007 18.534 19.000 -0.765 0.000 0.828 24 A HN 0.242 nan 8.150 nan 0.000 0.476 25 W N -0.563 120.595 121.300 -0.235 0.000 2.819 25 W HA 0.678 5.339 4.660 0.001 0.000 0.337 25 W C -0.063 176.473 176.519 0.027 0.000 1.077 25 W CA -0.782 56.502 57.345 -0.101 0.000 1.226 25 W CB 1.236 30.599 29.460 -0.160 0.000 1.419 25 W HN -0.172 nan 8.180 nan 0.000 0.502 26 R N 2.225 122.951 120.500 0.376 0.000 2.686 26 R HA 0.515 4.856 4.340 0.001 0.000 0.286 26 R C -0.628 175.838 176.300 0.277 0.000 0.969 26 R CA -1.320 54.945 56.100 0.276 0.000 0.898 26 R CB 1.804 32.170 30.300 0.110 0.000 1.183 26 R HN 0.549 nan 8.270 nan 0.000 0.456 27 L N 1.490 122.805 121.223 0.153 0.000 2.483 27 L HA 0.097 4.437 4.340 0.001 0.000 0.276 27 L C 0.308 177.117 176.870 -0.101 0.000 1.213 27 L CA -0.098 54.690 54.840 -0.086 0.000 0.843 27 L CB 0.307 42.329 42.059 -0.061 0.000 1.107 27 L HN 0.134 nan 8.230 nan 0.000 0.487 28 V N 1.951 121.721 119.914 -0.241 0.000 2.498 28 V HA 0.076 4.196 4.120 0.001 0.000 0.279 28 V C 0.031 176.138 176.094 0.023 0.000 1.048 28 V CA -0.716 61.457 62.300 -0.212 0.000 0.967 28 V CB 1.267 32.690 31.823 -0.667 0.000 0.988 28 V HN 0.610 nan 8.190 nan 0.000 0.473 29 D N 3.647 124.086 120.400 0.065 0.000 2.493 29 D HA 0.344 4.985 4.640 0.001 0.000 0.240 29 D C 1.095 177.468 176.300 0.122 0.000 1.142 29 D CA 1.711 55.763 54.000 0.086 0.000 0.872 29 D CB 1.220 42.062 40.800 0.070 0.000 1.173 29 D HN 0.990 nan 8.370 nan 0.000 0.467 30 G N 1.724 110.539 108.800 0.025 0.000 2.163 30 G HA2 -0.260 3.700 3.960 0.001 0.000 0.213 30 G HA3 -0.260 3.700 3.960 0.001 0.000 0.213 30 G C 0.354 174.996 174.900 -0.430 0.000 0.991 30 G CA -0.474 44.517 45.100 -0.181 0.000 0.653 30 G HN 0.422 nan 8.290 nan 0.000 0.518 31 F N 1.163 121.091 119.950 -0.037 0.000 2.835 31 F HA 0.324 4.851 4.527 0.001 0.000 0.342 31 F C 1.251 177.038 175.800 -0.022 0.000 1.202 31 F CA -0.295 57.692 58.000 -0.022 0.000 1.240 31 F CB 0.734 39.744 39.000 0.016 0.000 1.005 31 F HN 0.013 nan 8.300 nan 0.000 0.507 32 D N 0.164 120.605 120.400 0.067 0.000 2.178 32 D HA -0.181 4.459 4.640 0.001 0.000 0.201 32 D C 1.647 177.973 176.300 0.044 0.000 0.980 32 D CA 1.478 55.504 54.000 0.044 0.000 0.842 32 D CB -0.073 40.736 40.800 0.016 0.000 0.948 32 D HN 0.312 nan 8.370 nan 0.000 0.472 33 D N 0.371 120.794 120.400 0.039 0.000 2.363 33 D HA -0.074 4.567 4.640 0.001 0.000 0.226 33 D C 0.429 176.782 176.300 0.088 0.000 1.020 33 D CA -0.024 54.005 54.000 0.049 0.000 0.892 33 D CB -0.502 40.317 40.800 0.030 0.000 0.900 33 D HN 0.238 nan 8.370 nan 0.000 0.531 34 L N 1.463 122.747 121.223 0.102 0.000 2.513 34 L HA 0.078 4.419 4.340 0.001 0.000 0.272 34 L C 1.726 178.646 176.870 0.083 0.000 1.187 34 L CA 0.279 55.177 54.840 0.097 0.000 0.895 34 L CB 0.775 42.886 42.059 0.086 0.000 1.147 34 L HN 0.079 nan 8.230 nan 0.000 0.483 35 T N -3.291 111.334 114.554 0.117 0.000 3.026 35 T HA 0.069 4.419 4.350 0.001 0.000 0.245 35 T C 0.874 175.621 174.700 0.078 0.000 1.004 35 T CA -0.021 62.146 62.100 0.111 0.000 1.069 35 T CB 0.227 69.195 68.868 0.167 0.000 1.005 35 T HN 0.454 nan 8.240 nan 0.000 0.472 36 D N 0.560 120.995 120.400 0.058 0.000 2.369 36 D HA 0.355 4.996 4.640 0.001 0.000 0.211 36 D C -0.067 176.237 176.300 0.007 0.000 1.077 36 D CA 0.039 54.067 54.000 0.048 0.000 0.842 36 D CB 0.694 41.528 40.800 0.055 0.000 0.947 36 D HN 0.348 nan 8.370 nan 0.000 0.509 37 I N 0.583 121.122 120.570 -0.051 0.000 2.802 37 I HA 0.207 4.377 4.170 0.001 0.000 0.298 37 I C 0.012 176.072 176.117 -0.095 0.000 1.176 37 I CA -0.664 60.561 61.300 -0.124 0.000 1.025 37 I CB 1.993 39.864 38.000 -0.215 0.000 1.243 37 I HN -0.220 nan 8.210 nan 0.000 0.424 38 T N 1.617 116.107 114.554 -0.106 0.000 2.940 38 T HA 0.680 5.030 4.350 0.001 0.000 0.288 38 T C -1.234 173.428 174.700 -0.064 0.000 1.033 38 T CA -0.685 61.361 62.100 -0.089 0.000 1.033 38 T CB 2.434 71.270 68.868 -0.054 0.000 1.079 38 T HN 0.402 nan 8.240 nan 0.000 0.496 39 Y N 1.563 121.647 120.300 -0.360 0.000 2.301 39 Y HA 0.474 5.025 4.550 0.001 0.000 0.325 39 Y C -1.513 174.118 175.900 -0.447 0.000 1.103 39 Y CA -1.404 56.469 58.100 -0.378 0.000 1.182 39 Y CB 0.730 38.883 38.460 -0.512 0.000 1.139 39 Y HN 0.970 nan 8.280 nan 0.000 0.443 40 H N 2.763 121.709 119.070 -0.206 0.000 2.679 40 H HA 0.734 5.291 4.556 0.001 0.000 0.367 40 H C -0.859 174.476 175.328 0.012 0.000 1.162 40 H CA -1.068 54.921 56.048 -0.099 0.000 1.181 40 H CB 1.800 31.608 29.762 0.076 0.000 1.693 40 H HN 0.537 nan 8.280 nan 0.000 0.538 41 R N 0.816 121.480 120.500 0.273 0.000 2.589 41 R HA 0.255 4.595 4.340 0.001 0.000 0.293 41 R C -0.826 175.741 176.300 0.444 0.000 0.963 41 R CA -0.610 55.675 56.100 0.308 0.000 0.905 41 R CB 0.703 31.053 30.300 0.083 0.000 1.144 41 R HN 0.745 nan 8.270 nan 0.000 0.459 42 H N 3.476 122.645 119.070 0.166 0.000 2.790 42 H HA 0.026 4.583 4.556 0.001 0.000 0.358 42 H C 1.094 176.308 175.328 -0.190 0.000 1.103 42 H CA 0.710 56.547 56.048 -0.351 0.000 1.426 42 H CB 1.339 30.811 29.762 -0.483 0.000 1.424 42 H HN 0.580 nan 8.280 nan 0.000 0.599 43 V N 1.478 120.932 119.914 -0.768 0.000 2.407 43 V HA -0.177 3.943 4.120 0.001 0.000 0.248 43 V C 0.913 176.883 176.094 -0.206 0.000 1.055 43 V CA 2.061 64.116 62.300 -0.408 0.000 1.049 43 V CB -0.101 31.470 31.823 -0.421 0.000 0.662 43 V HN 0.711 nan 8.190 nan 0.000 0.455 44 D N -1.066 119.274 120.400 -0.101 0.000 2.504 44 D HA 0.130 4.770 4.640 0.001 0.000 0.276 44 D C 0.086 176.462 176.300 0.125 0.000 1.073 44 D CA 0.225 54.256 54.000 0.052 0.000 0.905 44 D CB 0.163 40.987 40.800 0.039 0.000 1.350 44 D HN 0.471 nan 8.370 nan 0.000 0.496 45 D N 0.989 121.552 120.400 0.272 0.000 2.312 45 D HA 0.348 4.989 4.640 0.001 0.000 0.248 45 D C 0.300 176.626 176.300 0.043 0.000 1.086 45 D CA -0.348 53.669 54.000 0.028 0.000 0.948 45 D CB 1.133 41.801 40.800 -0.221 0.000 1.162 45 D HN -0.088 nan 8.370 nan 0.000 0.446 46 A N 1.137 123.968 122.820 0.019 0.000 3.029 46 A HA 0.316 4.637 4.320 0.001 0.000 0.251 46 A C -0.011 177.611 177.584 0.062 0.000 1.749 46 A CA 0.043 52.105 52.037 0.042 0.000 1.386 46 A CB -0.727 18.288 19.000 0.026 0.000 1.043 46 A HN 0.333 nan 8.150 nan 0.000 0.638 47 T N 0.072 114.687 114.554 0.101 0.000 2.916 47 T HA 0.539 4.889 4.350 0.001 0.000 0.298 47 T C -0.248 174.647 174.700 0.325 0.000 1.031 47 T CA -0.330 61.867 62.100 0.162 0.000 0.993 47 T CB 1.698 70.617 68.868 0.085 0.000 1.045 47 T HN 0.703 nan 8.240 nan 0.000 0.454 48 V N 0.960 121.062 119.914 0.314 0.000 2.919 48 V HA 0.786 4.907 4.120 0.001 0.000 0.316 48 V C -0.387 175.846 176.094 0.232 0.000 1.077 48 V CA -1.291 61.217 62.300 0.346 0.000 0.977 48 V CB 1.946 33.935 31.823 0.277 0.000 1.039 48 V HN 0.842 nan 8.190 nan 0.000 0.441 49 R N 1.623 122.121 120.500 -0.004 0.000 2.393 49 R HA 0.758 5.099 4.340 0.001 0.000 0.315 49 R C -1.925 174.337 176.300 -0.064 0.000 0.952 49 R CA -0.423 55.510 56.100 -0.279 0.000 0.842 49 R CB 1.883 31.530 30.300 -1.087 0.000 1.163 49 R HN 0.765 nan 8.270 nan 0.000 0.450 50 V N 3.348 123.226 119.914 -0.059 0.000 2.444 50 V HA 0.723 4.844 4.120 0.001 0.000 0.294 50 V C -0.613 175.398 176.094 -0.139 0.000 1.022 50 V CA -0.688 61.554 62.300 -0.096 0.000 0.850 50 V CB 1.517 33.238 31.823 -0.169 0.000 0.992 50 V HN 0.903 nan 8.190 nan 0.000 0.426 51 A N 4.239 126.956 122.820 -0.171 0.000 2.455 51 A HA 0.841 5.162 4.320 0.001 0.000 0.300 51 A C -0.899 176.580 177.584 -0.174 0.000 1.040 51 A CA -0.552 51.411 52.037 -0.123 0.000 0.697 51 A CB 0.904 19.866 19.000 -0.064 0.000 1.265 51 A HN 0.597 nan 8.150 nan 0.000 0.407 52 F N 1.610 121.537 119.950 -0.037 0.000 2.608 52 F HA 0.117 4.645 4.527 0.001 0.000 0.380 52 F C 1.312 177.079 175.800 -0.055 0.000 1.083 52 F CA 0.998 58.958 58.000 -0.065 0.000 1.266 52 F CB 0.704 39.637 39.000 -0.112 0.000 1.076 52 F HN 0.713 nan 8.300 nan 0.000 0.574 53 N N 2.828 121.605 118.700 0.129 0.000 2.541 53 N HA 0.217 4.958 4.740 0.001 0.000 0.297 53 N C -0.767 174.768 175.510 0.042 0.000 1.503 53 N CA -0.258 52.820 53.050 0.046 0.000 0.919 53 N CB 0.175 38.661 38.487 -0.001 0.000 1.305 53 N HN 0.444 nan 8.380 nan 0.000 0.501 54 R N 0.462 120.993 120.500 0.052 0.000 2.886 54 R HA 0.263 4.604 4.340 0.001 0.000 0.306 54 R C -1.836 174.445 176.300 -0.031 0.000 1.300 54 R CA -1.262 54.843 56.100 0.009 0.000 1.441 54 R CB 0.994 31.303 30.300 0.016 0.000 1.328 54 R HN 0.219 nan 8.270 nan 0.000 0.629 55 P HA -0.170 nan 4.420 nan 0.000 0.221 55 P C 0.184 177.426 177.300 -0.096 0.000 1.145 55 P CA 1.261 64.316 63.100 -0.075 0.000 0.795 55 P CB 0.470 32.108 31.700 -0.104 0.000 0.775 56 E N 0.440 120.590 120.200 -0.084 0.000 2.204 56 E HA -0.099 4.252 4.350 0.001 0.000 0.195 56 E C 1.499 178.044 176.600 -0.091 0.000 0.990 56 E CA 1.082 57.431 56.400 -0.085 0.000 0.821 56 E CB -1.066 28.594 29.700 -0.067 0.000 0.750 56 E HN 0.285 nan 8.360 nan 0.000 0.477 57 V N -1.959 117.900 119.914 -0.092 0.000 2.982 57 V HA 0.362 4.483 4.120 0.001 0.000 0.368 57 V C 0.048 176.056 176.094 -0.144 0.000 1.350 57 V CA -0.770 61.462 62.300 -0.113 0.000 1.251 57 V CB -0.362 31.399 31.823 -0.103 0.000 1.284 57 V HN 0.067 nan 8.190 nan 0.000 0.533 58 R N 1.496 121.919 120.500 -0.129 0.000 3.516 58 R HA -0.220 4.121 4.340 0.001 0.000 0.271 58 R C 0.468 176.671 176.300 -0.162 0.000 1.098 58 R CA 0.895 56.920 56.100 -0.124 0.000 0.732 58 R CB -2.411 27.789 30.300 -0.167 0.000 1.152 58 R HN 0.838 nan 8.270 nan 0.000 0.455 59 N N -2.308 116.301 118.700 -0.152 0.000 2.708 59 N HA -0.216 4.525 4.740 0.001 0.000 0.249 59 N C 0.145 175.410 175.510 -0.409 0.000 1.097 59 N CA 1.356 54.280 53.050 -0.209 0.000 0.710 59 N CB -0.810 37.567 38.487 -0.184 0.000 1.032 59 N HN 0.654 nan 8.380 nan 0.000 0.551 60 A N 0.333 122.956 122.820 -0.328 0.000 2.531 60 A HA 0.353 4.673 4.320 0.001 0.000 0.236 60 A C 0.460 177.875 177.584 -0.283 0.000 1.062 60 A CA -0.025 51.766 52.037 -0.411 0.000 0.760 60 A CB -0.117 18.695 19.000 -0.313 0.000 0.995 60 A HN 0.321 nan 8.150 nan 0.000 0.501 61 F N 1.224 121.042 119.950 -0.219 0.000 2.408 61 F HA 0.691 5.218 4.527 0.001 0.000 0.344 61 F C 0.496 176.281 175.800 -0.026 0.000 1.112 61 F CA -1.224 56.734 58.000 -0.070 0.000 1.096 61 F CB 0.858 39.871 39.000 0.022 0.000 1.129 61 F HN 0.756 nan 8.300 nan 0.000 0.486 62 R N 2.954 123.586 120.500 0.220 0.000 2.691 62 R HA 0.594 4.935 4.340 0.001 0.000 0.259 62 R C -2.472 173.956 176.300 0.215 0.000 1.048 62 R CA -1.748 54.456 56.100 0.174 0.000 1.086 62 R CB 0.383 30.753 30.300 0.116 0.000 1.166 62 R HN 0.282 nan 8.270 nan 0.000 0.526 63 P HA -0.233 nan 4.420 nan 0.000 0.216 63 P C 0.896 178.292 177.300 0.160 0.000 1.154 63 P CA 1.624 64.827 63.100 0.171 0.000 0.865 63 P CB -0.128 31.661 31.700 0.149 0.000 0.789 64 H N -0.794 118.326 119.070 0.083 0.000 2.387 64 H HA -0.100 4.457 4.556 0.001 0.000 0.299 64 H C 1.508 176.869 175.328 0.055 0.000 1.099 64 H CA 2.262 58.348 56.048 0.063 0.000 1.315 64 H CB -0.859 28.933 29.762 0.050 0.000 1.380 64 H HN -0.006 nan 8.280 nan 0.000 0.513 65 T N -0.242 114.285 114.554 -0.045 0.000 2.708 65 T HA -0.135 4.216 4.350 0.001 0.000 0.266 65 T C 2.271 176.902 174.700 -0.115 0.000 1.037 65 T CA 1.596 63.669 62.100 -0.045 0.000 1.146 65 T CB -0.586 68.406 68.868 0.206 0.000 0.865 65 T HN 0.183 nan 8.240 nan 0.000 0.435 66 V N 1.775 121.622 119.914 -0.113 0.000 2.295 66 V HA -0.198 3.922 4.120 0.001 0.000 0.246 66 V C 2.346 178.206 176.094 -0.390 0.000 1.049 66 V CA 1.980 64.098 62.300 -0.303 0.000 1.024 66 V CB -0.801 30.816 31.823 -0.344 0.000 0.648 66 V HN 0.441 nan 8.190 nan 0.000 0.447 67 D N 0.035 120.279 120.400 -0.260 0.000 2.116 67 D HA -0.212 4.429 4.640 0.001 0.000 0.193 67 D C 2.236 178.475 176.300 -0.101 0.000 0.998 67 D CA 1.778 55.708 54.000 -0.116 0.000 0.836 67 D CB -0.061 40.765 40.800 0.042 0.000 0.951 67 D HN 0.550 nan 8.370 nan 0.000 0.449 68 E N -0.714 119.366 120.200 -0.201 0.000 2.072 68 E HA -0.152 4.198 4.350 0.001 0.000 0.191 68 E C 2.046 178.534 176.600 -0.187 0.000 0.985 68 E CA 0.364 56.659 56.400 -0.174 0.000 0.801 68 E CB -0.107 29.435 29.700 -0.263 0.000 0.750 68 E HN 0.232 nan 8.360 nan 0.000 0.452 69 L N 0.473 121.548 121.223 -0.246 0.000 2.012 69 L HA -0.232 4.109 4.340 0.001 0.000 0.210 69 L C 2.167 178.882 176.870 -0.257 0.000 1.073 69 L CA 1.812 56.465 54.840 -0.313 0.000 0.748 69 L CB -0.844 41.007 42.059 -0.348 0.000 0.891 69 L HN 0.157 nan 8.230 nan 0.000 0.431 70 Y N 0.028 120.154 120.300 -0.289 0.000 2.097 70 Y HA -0.301 4.249 4.550 0.001 0.000 0.282 70 Y C 2.863 178.690 175.900 -0.121 0.000 1.152 70 Y CA 2.091 60.069 58.100 -0.204 0.000 1.136 70 Y CB -0.115 38.224 38.460 -0.202 0.000 0.975 70 Y HN 0.123 nan 8.280 nan 0.000 0.498 71 R N -0.613 119.974 120.500 0.146 0.000 2.083 71 R HA -0.187 4.154 4.340 0.001 0.000 0.237 71 R C 2.159 178.470 176.300 0.018 0.000 1.137 71 R CA 1.806 58.004 56.100 0.163 0.000 0.951 71 R CB -0.788 29.630 30.300 0.196 0.000 0.851 71 R HN 0.295 nan 8.270 nan 0.000 0.434 72 V N 1.498 121.276 119.914 -0.226 0.000 2.261 72 V HA -0.251 3.869 4.120 0.001 0.000 0.246 72 V C 2.405 178.133 176.094 -0.609 0.000 1.047 72 V CA 1.693 63.564 62.300 -0.715 0.000 1.015 72 V CB -0.397 30.861 31.823 -0.941 0.000 0.642 72 V HN 0.292 nan 8.190 nan 0.000 0.446 73 L N -0.133 120.824 121.223 -0.442 0.000 2.046 73 L HA -0.211 4.129 4.340 0.001 0.000 0.208 73 L C 2.393 179.111 176.870 -0.254 0.000 1.077 73 L CA 1.881 56.516 54.840 -0.342 0.000 0.747 73 L CB -0.671 41.176 42.059 -0.354 0.000 0.896 73 L HN 0.381 nan 8.230 nan 0.000 0.432 74 D N -0.844 119.392 120.400 -0.274 0.000 2.097 74 D HA -0.260 4.381 4.640 0.001 0.000 0.195 74 D C 2.148 178.444 176.300 -0.006 0.000 0.989 74 D CA 1.204 55.112 54.000 -0.154 0.000 0.827 74 D CB -0.064 40.684 40.800 -0.086 0.000 0.966 74 D HN 0.298 nan 8.370 nan 0.000 0.456 75 H N 0.132 119.186 119.070 -0.027 0.000 2.319 75 H HA -0.135 4.422 4.556 0.001 0.000 0.299 75 H C 1.813 177.188 175.328 0.079 0.000 1.092 75 H CA 2.001 58.105 56.048 0.092 0.000 1.302 75 H CB -0.216 29.686 29.762 0.233 0.000 1.373 75 H HN 0.177 nan 8.280 nan 0.000 0.497 76 A N 1.561 124.452 122.820 0.119 0.000 1.940 76 A HA -0.205 4.115 4.320 0.001 0.000 0.219 76 A C 2.627 180.219 177.584 0.013 0.000 1.176 76 A CA 1.695 53.801 52.037 0.114 0.000 0.631 76 A CB -0.761 18.299 19.000 0.100 0.000 0.814 76 A HN 0.535 nan 8.150 nan 0.000 0.446 77 R N -0.714 119.770 120.500 -0.025 0.000 2.091 77 R HA -0.078 4.262 4.340 0.001 0.000 0.238 77 R C 1.729 178.018 176.300 -0.019 0.000 1.136 77 R CA 1.998 58.086 56.100 -0.020 0.000 0.959 77 R CB -0.276 30.006 30.300 -0.030 0.000 0.856 77 R HN 0.537 nan 8.270 nan 0.000 0.437 78 M N 0.577 120.148 119.600 -0.049 0.000 2.561 78 M HA 0.089 4.570 4.480 0.001 0.000 0.238 78 M C -0.133 176.111 176.300 -0.094 0.000 1.131 78 M CA 0.118 55.383 55.300 -0.059 0.000 1.046 78 M CB 0.818 33.385 32.600 -0.055 0.000 1.532 78 M HN -0.055 nan 8.290 nan 0.000 0.497 79 S N 2.776 118.411 115.700 -0.109 0.000 2.400 79 S HA 0.158 4.629 4.470 0.001 0.000 0.295 79 S C -1.519 173.069 174.600 -0.019 0.000 1.113 79 S CA -1.098 57.054 58.200 -0.081 0.000 1.064 79 S CB 0.310 63.477 63.200 -0.055 0.000 0.990 79 S HN 0.184 nan 8.310 nan 0.000 0.502 80 P HA -0.076 nan 4.420 nan 0.000 0.226 80 P C 0.384 177.690 177.300 0.010 0.000 1.153 80 P CA 0.921 64.021 63.100 -0.000 0.000 0.777 80 P CB 0.005 31.704 31.700 -0.000 0.000 0.794 81 D N -1.009 119.401 120.400 0.017 0.000 2.368 81 D HA 0.067 4.708 4.640 0.001 0.000 0.218 81 D C 0.089 176.411 176.300 0.037 0.000 1.112 81 D CA -0.477 53.538 54.000 0.026 0.000 0.834 81 D CB -0.362 40.455 40.800 0.029 0.000 0.953 81 D HN -0.030 nan 8.370 nan 0.000 0.505 82 V N 0.729 120.667 119.914 0.040 0.000 2.384 82 V HA 0.600 4.720 4.120 0.001 0.000 0.287 82 V C 1.222 177.340 176.094 0.041 0.000 1.020 82 V CA -0.391 61.943 62.300 0.057 0.000 0.850 82 V CB 1.571 33.443 31.823 0.082 0.000 0.987 82 V HN 0.249 nan 8.190 nan 0.000 0.436 83 G N 3.837 112.661 108.800 0.039 0.000 2.673 83 G HA2 0.280 4.241 3.960 0.001 0.000 0.208 83 G HA3 0.280 4.241 3.960 0.001 0.000 0.208 83 G C 0.196 175.113 174.900 0.029 0.000 1.128 83 G CA 0.299 45.413 45.100 0.024 0.000 0.805 83 G HN 0.507 nan 8.290 nan 0.000 0.526 84 V N 0.696 120.640 119.914 0.050 0.000 2.760 84 V HA 0.488 4.609 4.120 0.001 0.000 0.309 84 V C -0.881 175.261 176.094 0.080 0.000 1.077 84 V CA -0.807 61.527 62.300 0.057 0.000 0.910 84 V CB 2.334 34.195 31.823 0.064 0.000 1.008 84 V HN -0.076 nan 8.190 nan 0.000 0.424 85 V N 5.224 125.174 119.914 0.061 0.000 2.398 85 V HA 0.451 4.572 4.120 0.001 0.000 0.286 85 V C -0.600 175.524 176.094 0.051 0.000 1.026 85 V CA -0.623 61.714 62.300 0.061 0.000 0.868 85 V CB 1.566 33.401 31.823 0.020 0.000 0.982 85 V HN 0.527 nan 8.190 nan 0.000 0.443 86 L N 5.914 127.176 121.223 0.065 0.000 2.255 86 L HA 0.493 4.834 4.340 0.001 0.000 0.289 86 L C -0.390 176.479 176.870 -0.001 0.000 1.046 86 L CA -0.212 54.649 54.840 0.036 0.000 0.816 86 L CB 0.984 43.088 42.059 0.076 0.000 1.197 86 L HN 0.555 nan 8.230 nan 0.000 0.427 87 L N 4.009 125.229 121.223 -0.005 0.000 2.287 87 L HA 0.737 5.078 4.340 0.001 0.000 0.287 87 L C 0.085 177.012 176.870 0.094 0.000 1.022 87 L CA 0.652 55.511 54.840 0.032 0.000 0.814 87 L CB 1.538 43.625 42.059 0.047 0.000 1.217 87 L HN 0.693 nan 8.230 nan 0.000 0.420 88 T N 2.440 117.115 114.554 0.201 0.000 2.618 88 T HA 0.835 5.186 4.350 0.001 0.000 0.293 88 T C -0.909 174.091 174.700 0.499 0.000 1.093 88 T CA -0.186 62.112 62.100 0.330 0.000 1.061 88 T CB 1.292 70.225 68.868 0.108 0.000 1.498 88 T HN 0.780 nan 8.240 nan 0.000 0.494 89 G N 1.520 110.591 108.800 0.451 0.000 2.617 89 G HA2 0.568 4.529 3.960 0.001 0.000 0.306 89 G HA3 0.568 4.529 3.960 0.001 0.000 0.306 89 G C -1.127 173.909 174.900 0.227 0.000 1.360 89 G CA -0.591 44.719 45.100 0.350 0.000 0.983 89 G HN 0.629 nan 8.290 nan 0.000 0.496 90 N N -0.214 118.566 118.700 0.132 0.000 2.513 90 N HA 0.734 5.475 4.740 0.001 0.000 0.274 90 N C 0.507 176.076 175.510 0.098 0.000 1.189 90 N CA 0.446 53.538 53.050 0.069 0.000 0.975 90 N CB 1.917 40.372 38.487 -0.052 0.000 1.157 90 N HN 0.927 nan 8.380 nan 0.000 0.465 91 G N -0.178 108.675 108.800 0.087 0.000 2.490 91 G HA2 0.406 4.366 3.960 0.001 0.000 0.308 91 G HA3 0.406 4.366 3.960 0.001 0.000 0.308 91 G C -3.050 171.578 174.900 -0.453 0.000 1.286 91 G CA -0.525 44.448 45.100 -0.212 0.000 0.825 91 G HN 0.371 nan 8.290 nan 0.000 0.479 92 P HA 0.421 nan 4.420 nan 0.000 0.306 92 P C 0.014 176.975 177.300 -0.565 0.000 1.309 92 P CA -0.297 62.053 63.100 -1.249 0.000 0.759 92 P CB 1.035 31.742 31.700 -1.654 0.000 1.314 93 S N 0.831 116.258 115.700 -0.455 0.000 2.498 93 S HA 0.114 4.585 4.470 0.001 0.000 0.281 93 S C -1.250 173.217 174.600 -0.222 0.000 1.265 93 S CA -1.106 56.938 58.200 -0.259 0.000 1.071 93 S CB -0.477 62.604 63.200 -0.198 0.000 0.894 93 S HN 0.240 nan 8.310 nan 0.000 0.491 94 P HA -0.052 nan 4.420 nan 0.000 0.226 94 P C 0.938 178.178 177.300 -0.100 0.000 1.153 94 P CA 0.759 63.785 63.100 -0.122 0.000 0.777 94 P CB 0.188 31.834 31.700 -0.091 0.000 0.794 95 K N 0.818 121.158 120.400 -0.101 0.000 2.098 95 K HA -0.091 4.230 4.320 0.001 0.000 0.203 95 K C 1.030 177.582 176.600 -0.081 0.000 1.051 95 K CA 1.720 57.959 56.287 -0.081 0.000 0.957 95 K CB 0.063 32.517 32.500 -0.076 0.000 0.738 95 K HN 0.033 nan 8.250 nan 0.000 0.447 96 D N -2.496 117.844 120.400 -0.100 0.000 2.538 96 D HA 0.111 4.752 4.640 0.001 0.000 0.241 96 D C 0.756 176.990 176.300 -0.109 0.000 1.297 96 D CA 0.477 54.426 54.000 -0.085 0.000 0.804 96 D CB 0.436 41.198 40.800 -0.064 0.000 1.122 96 D HN 0.327 nan 8.370 nan 0.000 0.519 97 G N -0.030 108.662 108.800 -0.179 0.000 2.168 97 G HA2 -0.167 3.793 3.960 0.001 0.000 0.263 97 G HA3 -0.167 3.793 3.960 0.001 0.000 0.263 97 G C 0.713 175.387 174.900 -0.378 0.000 0.977 97 G CA 0.204 45.144 45.100 -0.267 0.000 0.659 97 G HN 0.828 nan 8.290 nan 0.000 0.533 98 G N -1.081 107.562 108.800 -0.262 0.000 2.503 98 G HA2 0.432 4.393 3.960 0.001 0.000 0.257 98 G HA3 0.432 4.393 3.960 0.001 0.000 0.257 98 G C -0.221 174.504 174.900 -0.290 0.000 1.214 98 G CA -0.531 44.471 45.100 -0.163 0.000 0.839 98 G HN 0.330 nan 8.290 nan 0.000 0.559 99 W N 0.268 121.526 121.300 -0.069 0.000 2.520 99 W HA 0.609 5.270 4.660 0.001 0.000 0.323 99 W C 0.137 176.724 176.519 0.113 0.000 1.062 99 W CA -0.377 56.931 57.345 -0.061 0.000 1.215 99 W CB 2.240 31.552 29.460 -0.248 0.000 1.340 99 W HN 0.725 nan 8.180 nan 0.000 0.516 100 A N 3.433 126.469 122.820 0.360 0.000 2.455 100 A HA 0.493 4.814 4.320 0.001 0.000 0.300 100 A C -0.485 177.265 177.584 0.276 0.000 1.040 100 A CA -0.625 51.589 52.037 0.295 0.000 0.697 100 A CB 0.764 19.857 19.000 0.155 0.000 1.265 100 A HN 0.710 nan 8.150 nan 0.000 0.407 101 F N 2.229 122.250 119.950 0.118 0.000 2.074 101 F HA 0.303 4.830 4.527 0.001 0.000 0.293 101 F C 0.682 176.514 175.800 0.055 0.000 1.116 101 F CA 0.718 58.780 58.000 0.103 0.000 1.212 101 F CB -0.000 39.025 39.000 0.042 0.000 0.998 101 F HN 0.883 nan 8.300 nan 0.000 0.471 102 C N 0.918 119.918 119.300 -0.500 0.000 3.218 102 C HA 0.420 4.881 4.460 0.001 0.000 0.420 102 C C 0.499 175.260 174.990 -0.381 0.000 0.987 102 C CA -0.250 58.296 59.018 -0.786 0.000 1.196 102 C CB 0.144 27.001 27.740 -1.471 0.000 1.576 102 C HN 0.605 nan 8.230 nan 0.000 0.594 103 S N 3.887 119.363 115.700 -0.374 0.000 2.572 103 S HA 0.586 5.056 4.470 0.001 0.000 0.228 103 S C 0.930 175.326 174.600 -0.341 0.000 0.963 103 S CA 1.152 59.196 58.200 -0.261 0.000 0.939 103 S CB -0.168 62.878 63.200 -0.257 0.000 0.804 103 S HN 2.785 nan 8.310 nan 0.000 0.480 104 G N 0.465 108.958 108.800 -0.511 0.000 2.545 104 G HA2 0.150 4.111 3.960 0.001 0.000 0.216 104 G HA3 0.150 4.111 3.960 0.001 0.000 0.216 104 G C 0.122 174.238 174.900 -1.307 0.000 1.314 104 G CA -0.550 44.121 45.100 -0.715 0.000 0.906 104 G HN 1.210 nan 8.290 nan 0.000 0.563 105 G N -0.164 108.020 108.800 -1.025 0.000 2.398 105 G HA2 0.433 4.393 3.960 0.001 0.000 0.246 105 G HA3 0.433 4.393 3.960 0.001 0.000 0.246 105 G C 0.109 174.739 174.900 -0.450 0.000 1.289 105 G CA 0.831 45.458 45.100 -0.788 0.000 0.869 105 G HN 0.764 nan 8.290 nan 0.000 0.543 106 D N 1.209 121.417 120.400 -0.319 0.000 2.434 106 D HA 0.081 4.722 4.640 0.001 0.000 0.252 106 D C 0.486 176.715 176.300 -0.119 0.000 1.185 106 D CA 0.581 54.471 54.000 -0.182 0.000 0.886 106 D CB 0.831 41.575 40.800 -0.093 0.000 1.148 106 D HN 0.401 nan 8.370 nan 0.000 0.483 135 H N 0.216 119.282 119.070 -0.006 0.000 2.421 135 H HA -0.022 4.535 4.556 0.001 0.000 0.298 135 H C 1.955 177.262 175.328 -0.035 0.000 1.087 135 H CA 2.179 58.205 56.048 -0.036 0.000 1.330 135 H CB 0.270 30.005 29.762 -0.045 0.000 1.388 135 H HN 0.338 nan 8.280 nan 0.000 0.526 136 I N 0.282 120.873 120.570 0.036 0.000 2.493 136 I HA -0.203 3.968 4.170 0.001 0.000 0.254 136 I C 2.129 178.242 176.117 -0.008 0.000 1.160 136 I CA 0.730 61.970 61.300 -0.099 0.000 1.445 136 I CB -0.267 37.607 38.000 -0.209 0.000 1.086 136 I HN 0.199 nan 8.210 nan 0.000 0.433 137 L N -0.268 120.987 121.223 0.053 0.000 2.083 137 L HA -0.199 4.142 4.340 0.001 0.000 0.209 137 L C 2.328 179.228 176.870 0.050 0.000 1.083 137 L CA 1.396 56.272 54.840 0.061 0.000 0.752 137 L CB -0.951 41.155 42.059 0.078 0.000 0.899 137 L HN 0.302 nan 8.230 nan 0.000 0.433 138 E N -0.064 120.202 120.200 0.109 0.000 2.110 138 E HA -0.174 4.176 4.350 0.001 0.000 0.193 138 E C 2.320 179.036 176.600 0.192 0.000 0.988 138 E CA 1.149 57.663 56.400 0.190 0.000 0.804 138 E CB -0.095 29.766 29.700 0.269 0.000 0.745 138 E HN 0.283 nan 8.360 nan 0.000 0.458 139 V N 1.521 121.503 119.914 0.113 0.000 2.358 139 V HA -0.271 3.850 4.120 0.001 0.000 0.246 139 V C 2.318 178.321 176.094 -0.152 0.000 1.047 139 V CA 1.707 63.978 62.300 -0.049 0.000 1.035 139 V CB -0.510 31.236 31.823 -0.128 0.000 0.658 139 V HN 0.249 nan 8.190 nan 0.000 0.452 140 Q N -0.344 119.373 119.800 -0.137 0.000 2.096 140 Q HA -0.274 4.067 4.340 0.001 0.000 0.208 140 Q C 2.513 178.251 176.000 -0.437 0.000 0.993 140 Q CA 2.009 57.672 55.803 -0.232 0.000 0.862 140 Q CB -0.265 28.380 28.738 -0.154 0.000 0.915 140 Q HN 0.573 nan 8.270 nan 0.000 0.416 141 R N 0.208 120.447 120.500 -0.434 0.000 2.092 141 R HA -0.068 4.272 4.340 0.001 0.000 0.231 141 R C 2.396 178.239 176.300 -0.760 0.000 1.119 141 R CA 0.761 56.362 56.100 -0.832 0.000 0.970 141 R CB -0.361 29.638 30.300 -0.501 0.000 0.864 141 R HN 0.300 nan 8.270 nan 0.000 0.440 142 L N 0.827 121.839 121.223 -0.352 0.000 2.012 142 L HA -0.222 4.119 4.340 0.001 0.000 0.210 142 L C 2.200 178.921 176.870 -0.248 0.000 1.073 142 L CA 1.568 56.248 54.840 -0.268 0.000 0.748 142 L CB -0.162 41.660 42.059 -0.394 0.000 0.891 142 L HN 0.212 nan 8.230 nan 0.000 0.431 143 I N -0.897 119.507 120.570 -0.276 0.000 2.252 143 I HA -0.274 3.897 4.170 0.001 0.000 0.245 143 I C 2.664 178.664 176.117 -0.195 0.000 1.102 143 I CA 0.695 61.873 61.300 -0.203 0.000 1.385 143 I CB -0.265 37.626 38.000 -0.181 0.000 1.064 143 I HN 0.209 nan 8.210 nan 0.000 0.414 144 R N 1.323 121.602 120.500 -0.368 0.000 2.081 144 R HA -0.114 4.226 4.340 0.001 0.000 0.235 144 R C 1.875 178.211 176.300 0.061 0.000 1.131 144 R CA 1.902 57.802 56.100 -0.334 0.000 0.960 144 R CB -0.735 29.108 30.300 -0.762 0.000 0.856 144 R HN 0.364 nan 8.270 nan 0.000 0.436 145 F N 0.379 120.351 119.950 0.035 0.000 2.754 145 F HA 0.173 4.701 4.527 0.001 0.000 0.297 145 F C 0.963 176.916 175.800 0.254 0.000 1.122 145 F CA -0.708 57.377 58.000 0.143 0.000 1.400 145 F CB -0.147 38.876 39.000 0.039 0.000 1.117 145 F HN 0.001 nan 8.300 nan 0.000 0.587 146 M N 2.901 122.656 119.600 0.258 0.000 2.239 146 M HA 0.212 4.693 4.480 0.001 0.000 0.348 146 M C -2.227 174.171 176.300 0.164 0.000 1.239 146 M CA -1.603 53.807 55.300 0.183 0.000 1.114 146 M CB 0.271 32.897 32.600 0.043 0.000 1.641 146 M HN -0.279 nan 8.290 nan 0.000 0.453 147 P HA 0.167 nan 4.420 nan 0.000 0.254 147 P C -1.217 176.016 177.300 -0.111 0.000 1.631 147 P CA 0.426 63.482 63.100 -0.073 0.000 0.861 147 P CB -0.305 31.452 31.700 0.095 0.000 1.663 148 K N -0.984 119.375 120.400 -0.069 0.000 2.512 148 K HA 0.461 4.782 4.320 0.001 0.000 0.263 148 K C -0.815 175.763 176.600 -0.037 0.000 0.966 148 K CA -1.087 55.171 56.287 -0.048 0.000 0.851 148 K CB 2.368 34.861 32.500 -0.011 0.000 1.395 148 K HN -0.314 nan 8.250 nan 0.000 0.440 149 V N 2.085 121.989 119.914 -0.017 0.000 2.488 149 V HA 0.173 4.293 4.120 0.001 0.000 0.277 149 V C -0.338 175.764 176.094 0.013 0.000 1.046 149 V CA -0.629 61.672 62.300 0.002 0.000 0.986 149 V CB 1.035 32.871 31.823 0.022 0.000 0.989 149 V HN 0.397 nan 8.190 nan 0.000 0.475 150 V N 6.830 126.748 119.914 0.006 0.000 2.347 150 V HA 0.449 4.570 4.120 0.001 0.000 0.280 150 V C -0.035 176.065 176.094 0.009 0.000 1.021 150 V CA -0.328 61.973 62.300 0.002 0.000 0.847 150 V CB 1.339 33.148 31.823 -0.022 0.000 0.990 150 V HN 0.659 nan 8.190 nan 0.000 0.444 151 I N 4.461 125.039 120.570 0.013 0.000 2.321 151 I HA 0.327 4.498 4.170 0.001 0.000 0.291 151 I C 0.212 176.299 176.117 -0.050 0.000 0.998 151 I CA -0.195 61.102 61.300 -0.005 0.000 1.227 151 I CB 1.363 39.369 38.000 0.011 0.000 1.368 151 I HN 0.605 nan 8.210 nan 0.000 0.466 152 C N 8.023 127.274 119.300 -0.081 0.000 2.435 152 C HA 0.451 4.911 4.460 0.001 0.000 0.375 152 C C 0.230 175.080 174.990 -0.234 0.000 1.281 152 C CA -0.524 58.386 59.018 -0.179 0.000 1.963 152 C CB -0.529 27.091 27.740 -0.200 0.000 2.490 152 C HN 0.668 nan 8.230 nan 0.000 0.557 153 L N 7.430 128.494 121.223 -0.266 0.000 2.297 153 L HA 0.323 4.664 4.340 0.001 0.000 0.277 153 L C -0.168 176.527 176.870 -0.293 0.000 1.040 153 L CA -0.420 54.281 54.840 -0.232 0.000 0.867 153 L CB 0.994 42.969 42.059 -0.140 0.000 1.244 153 L HN 0.458 nan 8.230 nan 0.000 0.433 154 V N 3.917 123.637 119.914 -0.325 0.000 2.370 154 V HA 0.006 4.127 4.120 0.001 0.000 0.257 154 V C 1.221 177.219 176.094 -0.160 0.000 1.064 154 V CA -0.275 61.827 62.300 -0.331 0.000 0.975 154 V CB 0.277 31.833 31.823 -0.446 0.000 1.067 154 V HN 0.816 nan 8.190 nan 0.000 0.485 155 N N 3.848 122.536 118.700 -0.020 0.000 2.280 155 N HA 0.200 4.941 4.740 0.001 0.000 0.192 155 N C 0.475 176.075 175.510 0.150 0.000 1.109 155 N CA 0.712 53.776 53.050 0.023 0.000 0.855 155 N CB 1.671 40.188 38.487 0.050 0.000 0.974 155 N HN 0.632 nan 8.380 nan 0.000 0.482 156 G N -0.416 108.447 108.800 0.105 0.000 2.435 156 G HA2 0.267 4.228 3.960 0.001 0.000 0.296 156 G HA3 0.267 4.228 3.960 0.001 0.000 0.296 156 G C -1.888 172.996 174.900 -0.026 0.000 1.240 156 G CA -1.115 44.057 45.100 0.119 0.000 0.872 156 G HN 0.130 nan 8.290 nan 0.000 0.480 157 W N 0.945 122.272 121.300 0.045 0.000 2.314 157 W HA 0.404 5.065 4.660 0.001 0.000 0.339 157 W C 0.601 177.104 176.519 -0.026 0.000 1.293 157 W CA 1.280 58.609 57.345 -0.027 0.000 1.288 157 W CB 0.551 30.000 29.460 -0.018 0.000 1.186 157 W HN 0.707 nan 8.180 nan 0.000 0.566 158 A N 3.182 126.108 122.820 0.177 0.000 2.545 158 A HA 0.819 5.140 4.320 0.001 0.000 0.300 158 A C -0.794 176.978 177.584 0.314 0.000 1.252 158 A CA -0.464 51.710 52.037 0.230 0.000 0.753 158 A CB 0.350 19.369 19.000 0.032 0.000 1.144 158 A HN 0.735 nan 8.150 nan 0.000 0.457 159 A N 1.478 124.438 122.820 0.233 0.000 2.413 159 A HA 0.915 5.235 4.320 0.001 0.000 0.307 159 A C 1.025 178.662 177.584 0.089 0.000 1.087 159 A CA 0.193 52.323 52.037 0.155 0.000 0.750 159 A CB 0.674 19.703 19.000 0.048 0.000 1.296 159 A HN 2.615 nan 8.150 nan 0.000 0.423 160 G N 1.092 109.918 108.800 0.043 0.000 2.684 160 G HA2 -0.139 3.821 3.960 0.001 0.000 0.332 160 G HA3 -0.139 3.821 3.960 0.001 0.000 0.332 160 G C 1.453 176.449 174.900 0.160 0.000 1.306 160 G CA 1.364 46.490 45.100 0.044 0.000 1.002 160 G HN 2.148 nan 8.290 nan 0.000 0.545 161 G N 0.259 109.146 108.800 0.146 0.000 2.462 161 G HA2 0.148 4.109 3.960 0.001 0.000 0.220 161 G HA3 0.148 4.109 3.960 0.001 0.000 0.220 161 G C 1.821 176.944 174.900 0.371 0.000 1.121 161 G CA 1.853 47.139 45.100 0.311 0.000 0.758 161 G HN 1.657 nan 8.290 nan 0.000 0.559 162 G N -0.512 108.423 108.800 0.225 0.000 2.418 162 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 162 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 162 G C 1.589 176.770 174.900 0.468 0.000 1.158 162 G CA 1.143 46.365 45.100 0.203 0.000 0.771 162 G HN 0.527 nan 8.290 nan 0.000 0.545 163 H N 0.792 120.058 119.070 0.326 0.000 2.357 163 H HA -0.006 4.550 4.556 0.001 0.000 0.301 163 H C 2.599 178.195 175.328 0.447 0.000 1.082 163 H CA 1.589 57.890 56.048 0.422 0.000 1.342 163 H CB -0.039 29.899 29.762 0.293 0.000 1.389 163 H HN 0.300 nan 8.280 nan 0.000 0.511 164 S N 0.595 116.577 115.700 0.469 0.000 2.402 164 S HA -0.063 4.407 4.470 0.001 0.000 0.229 164 S C 2.483 177.254 174.600 0.285 0.000 1.021 164 S CA 0.635 59.066 58.200 0.384 0.000 0.974 164 S CB -0.115 63.317 63.200 0.386 0.000 0.800 164 S HN 0.327 nan 8.310 nan 0.000 0.484 165 L N 0.767 122.193 121.223 0.339 0.000 2.046 165 L HA -0.181 4.160 4.340 0.001 0.000 0.208 165 L C 2.534 179.568 176.870 0.273 0.000 1.077 165 L CA 1.877 56.906 54.840 0.315 0.000 0.747 165 L CB -0.745 41.593 42.059 0.465 0.000 0.896 165 L HN 0.471 nan 8.230 nan 0.000 0.432 166 H N -0.253 118.964 119.070 0.245 0.000 2.319 166 H HA -0.163 4.394 4.556 0.001 0.000 0.299 166 H C 2.028 177.380 175.328 0.039 0.000 1.092 166 H CA 2.188 58.267 56.048 0.050 0.000 1.302 166 H CB -0.608 29.164 29.762 0.016 0.000 1.373 166 H HN 0.001 nan 8.280 nan 0.000 0.497 167 V N 0.250 119.837 119.914 -0.544 0.000 2.324 167 V HA -0.238 3.883 4.120 0.001 0.000 0.250 167 V C 2.676 178.753 176.094 -0.029 0.000 1.060 167 V CA 1.732 63.770 62.300 -0.435 0.000 1.042 167 V CB -0.772 31.009 31.823 -0.070 0.000 0.650 167 V HN 0.500 nan 8.190 nan 0.000 0.450 168 V N -0.849 119.103 119.914 0.063 0.000 3.041 168 V HA -0.029 4.092 4.120 0.001 0.000 0.260 168 V C 1.272 177.365 176.094 -0.001 0.000 1.105 168 V CA 0.312 62.646 62.300 0.056 0.000 1.125 168 V CB -0.285 31.456 31.823 -0.136 0.000 0.730 168 V HN 0.640 nan 8.190 nan 0.000 0.479 169 C N 1.434 120.730 119.300 -0.005 0.000 2.700 169 C HA 0.109 4.570 4.460 0.001 0.000 0.397 169 C C 1.939 176.943 174.990 0.023 0.000 1.301 169 C CA -0.315 58.698 59.018 -0.008 0.000 2.219 169 C CB 0.321 28.057 27.740 -0.008 0.000 2.699 169 C HN 0.592 nan 8.230 nan 0.000 0.669 170 D N 0.448 120.859 120.400 0.018 0.000 2.117 170 D HA -0.036 4.604 4.640 0.001 0.000 0.197 170 D C 0.294 176.604 176.300 0.017 0.000 0.987 170 D CA 1.478 55.493 54.000 0.026 0.000 0.829 170 D CB 0.151 40.959 40.800 0.014 0.000 0.961 170 D HN 0.451 nan 8.370 nan 0.000 0.460 171 L N -0.865 120.375 121.223 0.028 0.000 2.376 171 L HA 0.411 4.751 4.340 0.001 0.000 0.258 171 L C -0.590 176.285 176.870 0.007 0.000 1.013 171 L CA -0.536 54.333 54.840 0.048 0.000 0.822 171 L CB 2.745 44.888 42.059 0.140 0.000 1.388 171 L HN -0.336 nan 8.230 nan 0.000 0.413 172 T N 2.284 116.830 114.554 -0.014 0.000 2.991 172 T HA 0.597 4.948 4.350 0.001 0.000 0.303 172 T C -0.792 173.805 174.700 -0.172 0.000 1.015 172 T CA -0.435 61.643 62.100 -0.036 0.000 1.007 172 T CB 1.418 70.379 68.868 0.156 0.000 1.034 172 T HN 0.247 nan 8.240 nan 0.000 0.446 173 L N 2.430 123.491 121.223 -0.270 0.000 2.329 173 L HA 0.914 5.254 4.340 0.001 0.000 0.279 173 L C -0.019 176.715 176.870 -0.227 0.000 1.014 173 L CA -1.056 53.564 54.840 -0.367 0.000 0.814 173 L CB 1.683 43.405 42.059 -0.562 0.000 1.257 173 L HN 0.721 nan 8.230 nan 0.000 0.424 174 A N 1.425 124.138 122.820 -0.178 0.000 2.386 174 A HA 0.593 4.914 4.320 0.001 0.000 0.311 174 A C -0.327 177.194 177.584 -0.105 0.000 1.068 174 A CA -0.531 51.454 52.037 -0.087 0.000 0.743 174 A CB 1.841 20.897 19.000 0.094 0.000 1.258 174 A HN 0.615 nan 8.150 nan 0.000 0.429 175 S N 1.567 117.216 115.700 -0.085 0.000 2.498 175 S HA 0.087 4.558 4.470 0.001 0.000 0.281 175 S C 1.247 175.813 174.600 -0.055 0.000 1.265 175 S CA -0.053 58.124 58.200 -0.039 0.000 1.071 175 S CB 0.241 63.525 63.200 0.139 0.000 0.894 175 S HN 0.791 nan 8.310 nan 0.000 0.491 176 R N 3.240 123.690 120.500 -0.083 0.000 2.073 176 R HA -0.127 4.213 4.340 0.001 0.000 0.234 176 R C 1.639 177.833 176.300 -0.176 0.000 1.134 176 R CA 2.276 58.310 56.100 -0.109 0.000 0.952 176 R CB -0.239 29.998 30.300 -0.105 0.000 0.850 176 R HN 0.794 nan 8.270 nan 0.000 0.433 177 E N -1.334 118.703 120.200 -0.271 0.000 2.107 177 E HA -0.150 4.200 4.350 0.001 0.000 0.191 177 E C 1.047 177.219 176.600 -0.713 0.000 0.982 177 E CA 1.414 57.480 56.400 -0.557 0.000 0.809 177 E CB 0.075 29.294 29.700 -0.803 0.000 0.756 177 E HN 0.515 nan 8.360 nan 0.000 0.459 178 Y N -0.850 119.298 120.300 -0.253 0.000 2.432 178 Y HA 0.450 5.000 4.550 0.001 0.000 0.252 178 Y C 0.488 176.210 175.900 -0.298 0.000 1.097 178 Y CA -0.389 57.530 58.100 -0.302 0.000 1.250 178 Y CB 0.687 38.866 38.460 -0.468 0.000 1.245 178 Y HN -0.106 nan 8.280 nan 0.000 0.522 179 A N 2.348 125.095 122.820 -0.121 0.000 2.492 179 A HA 0.431 4.751 4.320 0.001 0.000 0.254 179 A C 0.046 177.409 177.584 -0.368 0.000 1.091 179 A CA -0.024 51.850 52.037 -0.272 0.000 0.768 179 A CB 0.056 18.934 19.000 -0.203 0.000 1.028 179 A HN 0.245 nan 8.150 nan 0.000 0.498 180 R N 1.974 122.108 120.500 -0.610 0.000 2.575 180 R HA 0.503 4.843 4.340 0.001 0.000 0.293 180 R C -1.959 174.105 176.300 -0.394 0.000 0.983 180 R CA -0.335 55.433 56.100 -0.553 0.000 0.887 180 R CB 1.494 31.037 30.300 -1.262 0.000 1.184 180 R HN 0.566 nan 8.270 nan 0.000 0.445 181 F N 1.655 121.643 119.950 0.064 0.000 2.467 181 F HA 0.473 5.000 4.527 0.001 0.000 0.336 181 F C 0.380 176.356 175.800 0.294 0.000 1.123 181 F CA -0.650 57.508 58.000 0.264 0.000 0.964 181 F CB 1.956 41.123 39.000 0.278 0.000 1.136 181 F HN 0.228 nan 8.300 nan 0.000 0.447 182 K N 2.590 123.219 120.400 0.382 0.000 2.615 182 K HA 0.320 4.641 4.320 0.001 0.000 0.249 182 K C -1.393 175.171 176.600 -0.060 0.000 0.977 182 K CA -0.810 55.598 56.287 0.201 0.000 0.833 182 K CB 1.437 34.117 32.500 0.300 0.000 1.208 182 K HN 0.480 nan 8.250 nan 0.000 0.443 183 Q N 2.728 122.366 119.800 -0.269 0.000 2.456 183 Q HA 0.158 4.498 4.340 0.001 0.000 0.234 183 Q C -0.069 175.785 176.000 -0.244 0.000 1.061 183 Q CA 0.061 55.577 55.803 -0.479 0.000 0.896 183 Q CB 0.885 28.997 28.738 -1.044 0.000 1.233 183 Q HN 0.703 nan 8.270 nan 0.000 0.506 184 T N -0.411 114.067 114.554 -0.127 0.000 3.081 184 T HA 0.028 4.379 4.350 0.001 0.000 0.250 184 T C 0.804 175.501 174.700 -0.005 0.000 1.100 184 T CA 0.149 62.219 62.100 -0.051 0.000 1.038 184 T CB 0.153 68.990 68.868 -0.052 0.000 0.962 184 T HN 0.375 nan 8.240 nan 0.000 0.516 185 D N 2.815 123.221 120.400 0.010 0.000 2.154 185 D HA -0.170 4.470 4.640 0.001 0.000 0.190 185 D C 2.270 178.664 176.300 0.158 0.000 1.003 185 D CA 1.940 56.009 54.000 0.116 0.000 0.849 185 D CB -0.557 40.386 40.800 0.237 0.000 0.942 185 D HN 0.573 nan 8.370 nan 0.000 0.446 186 A N 0.625 123.555 122.820 0.183 0.000 2.121 186 A HA -0.146 4.175 4.320 0.001 0.000 0.218 186 A C 1.707 179.361 177.584 0.116 0.000 1.154 186 A CA 1.266 53.415 52.037 0.186 0.000 0.679 186 A CB -0.168 18.966 19.000 0.222 0.000 0.795 186 A HN 0.066 nan 8.150 nan 0.000 0.458 187 D N -0.056 120.391 120.400 0.080 0.000 2.123 187 D HA -0.136 4.504 4.640 0.001 0.000 0.196 187 D C 1.945 178.271 176.300 0.042 0.000 0.992 187 D CA 2.079 56.107 54.000 0.046 0.000 0.833 187 D CB -0.275 40.536 40.800 0.018 0.000 0.954 187 D HN 0.513 nan 8.370 nan 0.000 0.455 188 V N -3.360 116.584 119.914 0.049 0.000 3.596 188 V HA 0.494 4.614 4.120 0.001 0.000 0.289 188 V C 1.346 177.483 176.094 0.073 0.000 1.336 188 V CA 0.625 62.951 62.300 0.043 0.000 1.137 188 V CB 0.070 31.905 31.823 0.020 0.000 0.966 188 V HN 0.235 nan 8.190 nan 0.000 0.428 189 G N 0.206 109.070 108.800 0.107 0.000 2.143 189 G HA2 -0.270 3.691 3.960 0.001 0.000 0.249 189 G HA3 -0.270 3.691 3.960 0.001 0.000 0.249 189 G C 0.268 175.306 174.900 0.230 0.000 0.981 189 G CA 0.576 45.760 45.100 0.139 0.000 0.665 189 G HN 1.126 nan 8.290 nan 0.000 0.528 190 S N -0.551 115.293 115.700 0.240 0.000 2.758 190 S HA 0.982 5.452 4.470 0.001 0.000 0.292 190 S C -0.432 174.467 174.600 0.498 0.000 1.131 190 S CA 0.128 58.502 58.200 0.290 0.000 0.997 190 S CB 1.099 64.372 63.200 0.121 0.000 1.111 190 S HN 1.599 nan 8.310 nan 0.000 0.552 191 F N -0.043 120.003 119.950 0.158 0.000 2.660 191 F HA 0.397 4.924 4.527 0.001 0.000 0.320 191 F C -1.311 174.615 175.800 0.210 0.000 1.099 191 F CA -1.100 57.032 58.000 0.219 0.000 1.061 191 F CB 0.682 39.788 39.000 0.176 0.000 1.300 191 F HN 0.419 nan 8.300 nan 0.000 0.479 192 D N 2.566 123.155 120.400 0.316 0.000 2.365 192 D HA 0.291 4.931 4.640 0.001 0.000 0.237 192 D C 0.760 177.160 176.300 0.168 0.000 1.190 192 D CA 0.187 54.312 54.000 0.208 0.000 0.867 192 D CB 1.709 42.715 40.800 0.343 0.000 1.050 192 D HN 0.926 nan 8.370 nan 0.000 0.491 193 G N 2.407 111.280 108.800 0.122 0.000 3.314 193 G HA2 0.295 4.256 3.960 0.001 0.000 0.238 193 G HA3 0.295 4.256 3.960 0.001 0.000 0.238 193 G C 0.705 175.630 174.900 0.041 0.000 1.184 193 G CA 0.180 45.369 45.100 0.148 0.000 0.806 193 G HN 0.524 nan 8.290 nan 0.000 0.536 194 G N -0.234 108.591 108.800 0.041 0.000 3.306 194 G HA2 0.288 4.249 3.960 0.001 0.000 0.202 194 G HA3 0.288 4.249 3.960 0.001 0.000 0.202 194 G C 0.724 175.610 174.900 -0.024 0.000 1.673 194 G CA -0.262 44.831 45.100 -0.012 0.000 0.776 194 G HN 0.096 nan 8.290 nan 0.000 0.740 195 Y N 1.357 121.712 120.300 0.092 0.000 2.293 195 Y HA -0.003 4.548 4.550 0.001 0.000 0.291 195 Y C 2.988 179.021 175.900 0.221 0.000 1.137 195 Y CA 1.290 59.475 58.100 0.142 0.000 1.202 195 Y CB -0.200 38.297 38.460 0.061 0.000 0.990 195 Y HN 0.369 nan 8.280 nan 0.000 0.537 196 G N -0.936 108.088 108.800 0.373 0.000 2.450 196 G HA2 -0.256 3.705 3.960 0.001 0.000 0.220 196 G HA3 -0.256 3.705 3.960 0.001 0.000 0.220 196 G C 1.671 176.842 174.900 0.451 0.000 1.130 196 G CA 1.496 46.874 45.100 0.465 0.000 0.760 196 G HN 0.497 nan 8.290 nan 0.000 0.557 197 S N 0.092 115.834 115.700 0.070 0.000 2.877 197 S HA 0.471 4.941 4.470 0.001 0.000 0.230 197 S C 2.565 177.092 174.600 -0.122 0.000 0.999 197 S CA 1.047 59.038 58.200 -0.348 0.000 0.866 197 S CB -0.480 62.163 63.200 -0.927 0.000 0.819 197 S HN 0.470 nan 8.310 nan 0.000 0.607 198 A N 0.736 123.504 122.820 -0.086 0.000 1.940 198 A HA -0.018 4.302 4.320 0.001 0.000 0.219 198 A C 2.058 179.680 177.584 0.064 0.000 1.176 198 A CA 1.626 53.640 52.037 -0.039 0.000 0.631 198 A CB -1.252 17.710 19.000 -0.062 0.000 0.814 198 A HN 0.705 nan 8.150 nan 0.000 0.446 199 Y N -0.684 119.605 120.300 -0.017 0.000 2.395 199 Y HA -0.013 4.538 4.550 0.001 0.000 0.293 199 Y C 1.986 177.927 175.900 0.068 0.000 1.123 199 Y CA 0.965 59.100 58.100 0.058 0.000 1.227 199 Y CB 0.013 38.600 38.460 0.212 0.000 1.012 199 Y HN 0.288 nan 8.280 nan 0.000 0.552 200 L N 1.050 122.299 121.223 0.045 0.000 2.042 200 L HA -0.177 4.164 4.340 0.001 0.000 0.210 200 L C 2.410 179.243 176.870 -0.062 0.000 1.076 200 L CA 2.219 57.049 54.840 -0.017 0.000 0.749 200 L CB -1.094 41.074 42.059 0.182 0.000 0.893 200 L HN 0.208 nan 8.230 nan 0.000 0.432 201 A N -0.525 122.278 122.820 -0.028 0.000 2.076 201 A HA -0.172 4.149 4.320 0.001 0.000 0.220 201 A C 2.102 179.656 177.584 -0.050 0.000 1.160 201 A CA 1.431 53.450 52.037 -0.029 0.000 0.653 201 A CB -0.576 18.404 19.000 -0.033 0.000 0.801 201 A HN 0.546 nan 8.150 nan 0.000 0.455 202 R N -0.573 119.870 120.500 -0.095 0.000 2.310 202 R HA 0.071 4.412 4.340 0.001 0.000 0.202 202 R C 1.186 177.379 176.300 -0.180 0.000 0.933 202 R CA 0.620 56.658 56.100 -0.104 0.000 1.054 202 R CB -0.075 30.198 30.300 -0.046 0.000 0.985 202 R HN 0.744 nan 8.270 nan 0.000 0.489 203 Q N -0.110 119.566 119.800 -0.208 0.000 2.499 203 Q HA 0.028 4.369 4.340 0.001 0.000 0.213 203 Q C 1.815 177.761 176.000 -0.090 0.000 0.929 203 Q CA 0.726 56.417 55.803 -0.187 0.000 0.904 203 Q CB 0.465 29.051 28.738 -0.252 0.000 1.052 203 Q HN 0.209 nan 8.270 nan 0.000 0.589 204 V N -2.615 117.270 119.914 -0.047 0.000 3.621 204 V HA 0.516 4.636 4.120 0.001 0.000 0.285 204 V C 0.583 176.752 176.094 0.124 0.000 1.346 204 V CA 0.386 62.711 62.300 0.042 0.000 1.104 204 V CB -0.220 31.619 31.823 0.028 0.000 0.913 204 V HN 0.374 nan 8.190 nan 0.000 0.432 205 G N 0.415 109.238 108.800 0.038 0.000 2.730 205 G HA2 -0.173 3.787 3.960 0.001 0.000 0.686 205 G HA3 -0.173 3.787 3.960 0.001 0.000 0.686 205 G C -0.014 174.887 174.900 0.001 0.000 1.343 205 G CA 0.183 45.291 45.100 0.014 0.000 0.826 205 G HN 0.232 nan 8.290 nan 0.000 0.582 206 Q N -0.212 119.569 119.800 -0.032 0.000 2.224 206 Q HA -0.044 4.297 4.340 0.001 0.000 0.203 206 Q C 2.610 178.578 176.000 -0.054 0.000 0.970 206 Q CA 1.522 57.301 55.803 -0.039 0.000 0.865 206 Q CB -0.094 28.623 28.738 -0.035 0.000 0.922 206 Q HN 0.644 nan 8.270 nan 0.000 0.445 207 K N -0.135 120.197 120.400 -0.114 0.000 2.031 207 K HA -0.015 4.306 4.320 0.001 0.000 0.205 207 K C 2.110 178.650 176.600 -0.100 0.000 1.049 207 K CA 0.737 56.932 56.287 -0.153 0.000 0.939 207 K CB -0.304 32.018 32.500 -0.297 0.000 0.717 207 K HN 0.204 nan 8.250 nan 0.000 0.438 208 F N 1.446 121.382 119.950 -0.023 0.000 2.134 208 F HA -0.196 4.332 4.527 0.001 0.000 0.299 208 F C 2.597 178.370 175.800 -0.045 0.000 1.097 208 F CA 0.751 58.727 58.000 -0.040 0.000 1.264 208 F CB -0.311 38.643 39.000 -0.077 0.000 1.001 208 F HN 0.047 nan 8.300 nan 0.000 0.479 209 A N 0.438 123.339 122.820 0.135 0.000 1.902 209 A HA -0.207 4.114 4.320 0.001 0.000 0.217 209 A C 2.168 179.764 177.584 0.019 0.000 1.181 209 A CA 1.601 53.692 52.037 0.091 0.000 0.623 209 A CB -0.710 18.309 19.000 0.032 0.000 0.818 209 A HN 0.288 nan 8.150 nan 0.000 0.443 210 R N -0.636 119.798 120.500 -0.110 0.000 2.091 210 R HA -0.178 4.163 4.340 0.001 0.000 0.238 210 R C 2.378 178.536 176.300 -0.237 0.000 1.136 210 R CA 1.615 57.472 56.100 -0.405 0.000 0.959 210 R CB -0.337 29.840 30.300 -0.204 0.000 0.856 210 R HN 0.834 nan 8.270 nan 0.000 0.437 211 E N 1.011 121.252 120.200 0.068 0.000 2.058 211 E HA -0.230 4.120 4.350 0.001 0.000 0.194 211 E C 1.930 178.659 176.600 0.215 0.000 0.997 211 E CA 1.407 57.931 56.400 0.206 0.000 0.801 211 E CB -0.123 29.737 29.700 0.266 0.000 0.746 211 E HN 0.288 nan 8.360 nan 0.000 0.450 212 I N -0.007 120.659 120.570 0.159 0.000 2.208 212 I HA -0.264 3.907 4.170 0.001 0.000 0.245 212 I C 2.054 178.225 176.117 0.089 0.000 1.097 212 I CA 1.231 62.608 61.300 0.128 0.000 1.363 212 I CB -0.194 37.808 38.000 0.003 0.000 1.051 212 I HN 0.149 nan 8.210 nan 0.000 0.413 213 F N -0.592 119.330 119.950 -0.047 0.000 2.219 213 F HA -0.038 4.489 4.527 0.001 0.000 0.294 213 F C 2.141 178.012 175.800 0.119 0.000 1.086 213 F CA 1.347 59.331 58.000 -0.027 0.000 1.330 213 F CB -0.483 38.436 39.000 -0.134 0.000 1.047 213 F HN -0.086 nan 8.300 nan 0.000 0.495 214 F N -0.495 119.611 119.950 0.261 0.000 2.146 214 F HA -0.200 4.327 4.527 0.001 0.000 0.298 214 F C 2.035 177.909 175.800 0.124 0.000 1.096 214 F CA 0.458 58.558 58.000 0.167 0.000 1.275 214 F CB -0.193 38.886 39.000 0.131 0.000 1.008 214 F HN -0.130 nan 8.300 nan 0.000 0.480 215 L N -0.724 120.689 121.223 0.317 0.000 2.249 215 L HA 0.172 4.512 4.340 0.001 0.000 0.207 215 L C 1.768 178.722 176.870 0.140 0.000 1.090 215 L CA 1.093 56.053 54.840 0.200 0.000 0.802 215 L CB -1.551 40.619 42.059 0.185 0.000 0.947 215 L HN 0.375 nan 8.230 nan 0.000 0.453 216 G N 1.557 110.438 108.800 0.136 0.000 2.249 216 G HA2 -0.307 3.654 3.960 0.001 0.000 0.273 216 G HA3 -0.307 3.654 3.960 0.001 0.000 0.273 216 G C 0.433 175.367 174.900 0.057 0.000 1.036 216 G CA 0.221 45.361 45.100 0.067 0.000 0.824 216 G HN 0.346 nan 8.290 nan 0.000 0.504 217 R N -0.529 120.004 120.500 0.055 0.000 2.649 217 R HA 0.472 4.813 4.340 0.001 0.000 0.270 217 R C 0.277 176.482 176.300 -0.158 0.000 1.105 217 R CA 0.181 56.217 56.100 -0.108 0.000 1.193 217 R CB 0.355 30.477 30.300 -0.296 0.000 1.120 217 R HN 0.179 nan 8.270 nan 0.000 0.561 218 T N 1.694 116.127 114.554 -0.203 0.000 2.799 218 T HA 0.365 4.715 4.350 0.001 0.000 0.286 218 T C -0.957 173.559 174.700 -0.306 0.000 0.973 218 T CA -0.216 61.849 62.100 -0.058 0.000 1.035 218 T CB 0.335 69.264 68.868 0.101 0.000 0.932 218 T HN 0.261 nan 8.240 nan 0.000 0.469 219 Y N 0.966 121.337 120.300 0.119 0.000 2.485 219 Y HA 0.481 5.032 4.550 0.001 0.000 0.345 219 Y C 1.164 177.143 175.900 0.132 0.000 0.998 219 Y CA -1.176 56.979 58.100 0.092 0.000 1.059 219 Y CB 1.434 39.930 38.460 0.060 0.000 1.234 219 Y HN 0.685 nan 8.280 nan 0.000 0.461 220 T N -1.716 112.954 114.554 0.194 0.000 2.816 220 T HA 0.474 4.824 4.350 0.001 0.000 0.282 220 T C 1.322 176.136 174.700 0.189 0.000 0.993 220 T CA -0.158 62.018 62.100 0.127 0.000 0.994 220 T CB 1.330 70.215 68.868 0.028 0.000 1.025 220 T HN 0.807 nan 8.240 nan 0.000 0.529 221 A N 0.437 123.361 122.820 0.173 0.000 1.892 221 A HA -0.132 4.189 4.320 0.001 0.000 0.218 221 A C 2.278 179.876 177.584 0.024 0.000 1.188 221 A CA 2.184 54.312 52.037 0.152 0.000 0.631 221 A CB -1.264 17.776 19.000 0.066 0.000 0.822 221 A HN 0.958 nan 8.150 nan 0.000 0.447 222 E N -0.229 119.981 120.200 0.017 0.000 2.106 222 E HA -0.153 4.197 4.350 0.001 0.000 0.192 222 E C 2.171 178.781 176.600 0.017 0.000 0.984 222 E CA 1.527 57.946 56.400 0.032 0.000 0.806 222 E CB -0.335 29.375 29.700 0.017 0.000 0.750 222 E HN 0.708 nan 8.360 nan 0.000 0.458 223 Q N -0.822 118.976 119.800 -0.004 0.000 2.061 223 Q HA -0.160 4.181 4.340 0.001 0.000 0.204 223 Q C 2.041 177.938 176.000 -0.172 0.000 0.984 223 Q CA 1.629 57.406 55.803 -0.042 0.000 0.846 223 Q CB -0.147 28.638 28.738 0.080 0.000 0.902 223 Q HN 0.342 nan 8.270 nan 0.000 0.421 224 M N -0.534 118.933 119.600 -0.222 0.000 2.213 224 M HA -0.170 4.310 4.480 0.001 0.000 0.263 224 M C 1.957 178.103 176.300 -0.255 0.000 1.062 224 M CA 1.565 56.626 55.300 -0.399 0.000 1.105 224 M CB -0.884 31.224 32.600 -0.819 0.000 1.385 224 M HN 0.302 nan 8.290 nan 0.000 0.417 225 H N 0.404 119.334 119.070 -0.235 0.000 2.363 225 H HA -0.073 4.484 4.556 0.001 0.000 0.301 225 H C 1.946 177.189 175.328 -0.141 0.000 1.074 225 H CA 1.676 57.629 56.048 -0.159 0.000 1.354 225 H CB 0.126 29.824 29.762 -0.106 0.000 1.397 225 H HN 0.196 nan 8.280 nan 0.000 0.516 226 Q N 0.069 119.723 119.800 -0.244 0.000 2.096 226 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 226 Q C 2.402 178.222 176.000 -0.301 0.000 0.982 226 Q CA 1.725 57.360 55.803 -0.279 0.000 0.850 226 Q CB -0.261 28.363 28.738 -0.190 0.000 0.901 226 Q HN 0.599 nan 8.270 nan 0.000 0.422 227 M N -2.070 117.304 119.600 -0.376 0.000 2.349 227 M HA 0.011 4.491 4.480 0.001 0.000 0.266 227 M C 1.045 177.207 176.300 -0.230 0.000 1.076 227 M CA 1.272 56.295 55.300 -0.462 0.000 1.126 227 M CB 0.316 32.494 32.600 -0.703 0.000 1.392 227 M HN 0.417 nan 8.290 nan 0.000 0.440 228 G N -0.901 107.770 108.800 -0.215 0.000 2.205 228 G HA2 -0.123 3.838 3.960 0.001 0.000 0.180 228 G HA3 -0.123 3.838 3.960 0.001 0.000 0.180 228 G C 0.703 175.528 174.900 -0.125 0.000 1.004 228 G CA 0.133 45.146 45.100 -0.144 0.000 0.670 228 G HN 0.485 nan 8.290 nan 0.000 0.496 229 A N -0.563 122.164 122.820 -0.155 0.000 2.147 229 A HA 0.701 5.022 4.320 0.001 0.000 0.211 229 A C 0.893 178.452 177.584 -0.043 0.000 1.160 229 A CA 1.245 53.209 52.037 -0.121 0.000 0.781 229 A CB 0.480 19.401 19.000 -0.131 0.000 0.842 229 A HN 0.962 nan 8.150 nan 0.000 0.475 230 V N 1.019 120.890 119.914 -0.072 0.000 2.448 230 V HA 0.154 4.275 4.120 0.001 0.000 0.295 230 V C 0.441 176.597 176.094 0.104 0.000 1.025 230 V CA -0.538 61.750 62.300 -0.020 0.000 0.859 230 V CB 1.317 33.073 31.823 -0.112 0.000 0.988 230 V HN 0.503 nan 8.190 nan 0.000 0.431 231 N N 2.678 121.414 118.700 0.061 0.000 2.080 231 N HA 0.165 4.906 4.740 0.001 0.000 0.189 231 N C 0.390 175.966 175.510 0.109 0.000 1.036 231 N CA 1.430 54.573 53.050 0.155 0.000 0.846 231 N CB 0.046 38.652 38.487 0.199 0.000 1.015 231 N HN 0.831 nan 8.380 nan 0.000 0.423 232 A N -0.753 121.956 122.820 -0.185 0.000 2.609 232 A HA 0.642 4.963 4.320 0.001 0.000 0.291 232 A C -1.505 175.853 177.584 -0.376 0.000 1.096 232 A CA -0.596 51.226 52.037 -0.358 0.000 0.684 232 A CB 1.185 20.104 19.000 -0.136 0.000 1.282 232 A HN -0.119 nan 8.150 nan 0.000 0.412 233 V N 0.473 120.163 119.914 -0.372 0.000 2.513 233 V HA 0.806 4.927 4.120 0.001 0.000 0.299 233 V C 0.392 176.370 176.094 -0.193 0.000 1.035 233 V CA 0.187 62.338 62.300 -0.248 0.000 0.889 233 V CB 1.403 33.093 31.823 -0.222 0.000 0.988 233 V HN 1.598 nan 8.190 nan 0.000 0.440 234 A N 3.002 125.723 122.820 -0.165 0.000 2.469 234 A HA 0.807 5.128 4.320 0.001 0.000 0.299 234 A C -0.559 176.963 177.584 -0.103 0.000 1.098 234 A CA -0.740 51.216 52.037 -0.136 0.000 0.737 234 A CB 1.213 20.114 19.000 -0.164 0.000 1.312 234 A HN 0.659 nan 8.150 nan 0.000 0.414 235 E N 1.297 121.450 120.200 -0.078 0.000 2.529 235 E HA -0.065 4.286 4.350 0.001 0.000 0.259 235 E C 1.064 177.636 176.600 -0.047 0.000 0.966 235 E CA 0.236 56.605 56.400 -0.052 0.000 0.937 235 E CB 0.133 29.811 29.700 -0.038 0.000 0.923 235 E HN 0.799 nan 8.360 nan 0.000 0.468 236 H N 3.269 122.261 119.070 -0.131 0.000 2.321 236 H HA -0.252 4.305 4.556 0.001 0.000 0.295 236 H C 1.466 176.705 175.328 -0.149 0.000 1.102 236 H CA 2.160 58.111 56.048 -0.161 0.000 1.266 236 H CB 0.405 30.077 29.762 -0.150 0.000 1.363 236 H HN 0.550 nan 8.280 nan 0.000 0.492 237 A N 0.548 123.341 122.820 -0.046 0.000 2.067 237 A HA -0.109 4.211 4.320 0.001 0.000 0.219 237 A C 2.004 179.538 177.584 -0.082 0.000 1.158 237 A CA 1.370 53.371 52.037 -0.059 0.000 0.661 237 A CB -0.164 18.849 19.000 0.021 0.000 0.801 237 A HN 0.598 nan 8.150 nan 0.000 0.452 238 E N -0.968 119.180 120.200 -0.087 0.000 2.481 238 E HA 0.082 4.433 4.350 0.001 0.000 0.198 238 E C 1.419 177.958 176.600 -0.101 0.000 1.027 238 E CA -0.253 56.103 56.400 -0.072 0.000 0.900 238 E CB 0.123 29.792 29.700 -0.052 0.000 0.993 238 E HN 0.483 nan 8.360 nan 0.000 0.482 239 L N 1.643 122.770 121.223 -0.161 0.000 2.012 239 L HA -0.204 4.137 4.340 0.001 0.000 0.210 239 L C 1.791 178.584 176.870 -0.128 0.000 1.073 239 L CA 2.002 56.733 54.840 -0.183 0.000 0.748 239 L CB -0.106 41.796 42.059 -0.263 0.000 0.891 239 L HN 0.032 nan 8.230 nan 0.000 0.431 240 E N -1.433 118.725 120.200 -0.069 0.000 2.158 240 E HA -0.134 4.217 4.350 0.001 0.000 0.191 240 E C 1.922 178.554 176.600 0.053 0.000 0.982 240 E CA 1.320 57.739 56.400 0.032 0.000 0.823 240 E CB -0.130 29.645 29.700 0.125 0.000 0.766 240 E HN 0.542 nan 8.360 nan 0.000 0.468 241 T N 1.038 115.600 114.554 0.014 0.000 2.708 241 T HA -0.135 4.216 4.350 0.001 0.000 0.266 241 T C 2.133 176.837 174.700 0.006 0.000 1.037 241 T CA 1.116 63.221 62.100 0.008 0.000 1.146 241 T CB -0.203 68.660 68.868 -0.008 0.000 0.865 241 T HN -0.019 nan 8.240 nan 0.000 0.435 242 V N 1.408 121.306 119.914 -0.028 0.000 2.343 242 V HA -0.096 4.024 4.120 0.001 0.000 0.247 242 V C 2.886 178.951 176.094 -0.048 0.000 1.051 242 V CA 1.910 64.192 62.300 -0.031 0.000 1.036 242 V CB -1.433 30.312 31.823 -0.131 0.000 0.654 242 V HN 0.603 nan 8.190 nan 0.000 0.451 243 G N -0.147 108.591 108.800 -0.103 0.000 2.476 243 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 243 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 243 G C 1.610 176.553 174.900 0.071 0.000 1.164 243 G CA 1.152 46.219 45.100 -0.056 0.000 0.768 243 G HN 0.471 nan 8.290 nan 0.000 0.560 244 L N -0.258 121.001 121.223 0.060 0.000 2.093 244 L HA -0.073 4.267 4.340 0.001 0.000 0.208 244 L C 2.942 179.819 176.870 0.012 0.000 1.085 244 L CA 1.324 56.164 54.840 0.000 0.000 0.755 244 L CB -0.284 41.719 42.059 -0.094 0.000 0.904 244 L HN 0.265 nan 8.230 nan 0.000 0.435 245 Q N -0.364 119.483 119.800 0.078 0.000 2.046 245 Q HA -0.223 4.118 4.340 0.001 0.000 0.200 245 Q C 1.931 178.040 176.000 0.181 0.000 0.975 245 Q CA 1.989 57.858 55.803 0.111 0.000 0.836 245 Q CB -0.407 28.416 28.738 0.143 0.000 0.896 245 Q HN 0.358 nan 8.270 nan 0.000 0.428 246 W N 0.319 121.594 121.300 -0.042 0.000 2.338 246 W HA -0.047 4.614 4.660 0.001 0.000 0.304 246 W C 2.447 178.945 176.519 -0.035 0.000 1.212 246 W CA 1.653 58.978 57.345 -0.035 0.000 1.264 246 W CB -1.089 28.353 29.460 -0.030 0.000 1.142 246 W HN 0.329 nan 8.180 nan 0.000 0.512 247 A N -0.000 122.935 122.820 0.192 0.000 1.933 247 A HA -0.008 4.312 4.320 0.001 0.000 0.218 247 A C 2.140 179.737 177.584 0.022 0.000 1.175 247 A CA 2.472 54.563 52.037 0.090 0.000 0.628 247 A CB -1.225 17.815 19.000 0.067 0.000 0.814 247 A HN 0.159 nan 8.150 nan 0.000 0.444 248 A N -0.175 122.642 122.820 -0.006 0.000 1.933 248 A HA -0.165 4.156 4.320 0.001 0.000 0.218 248 A C 1.903 179.466 177.584 -0.035 0.000 1.175 248 A CA 1.676 53.691 52.037 -0.037 0.000 0.628 248 A CB -0.500 18.467 19.000 -0.055 0.000 0.814 248 A HN 0.632 nan 8.150 nan 0.000 0.444 249 E N -0.301 119.874 120.200 -0.043 0.000 2.077 249 E HA -0.138 4.213 4.350 0.001 0.000 0.193 249 E C 1.843 178.404 176.600 -0.064 0.000 0.989 249 E CA 1.197 57.550 56.400 -0.077 0.000 0.800 249 E CB -0.286 29.325 29.700 -0.148 0.000 0.746 249 E HN 0.708 nan 8.360 nan 0.000 0.452 250 I N 1.576 122.121 120.570 -0.042 0.000 2.179 250 I HA -0.273 3.898 4.170 0.001 0.000 0.242 250 I C 1.919 178.026 176.117 -0.018 0.000 1.088 250 I CA 0.855 62.141 61.300 -0.023 0.000 1.357 250 I CB -0.259 37.746 38.000 0.010 0.000 1.051 250 I HN 0.088 nan 8.210 nan 0.000 0.409 251 N N 0.920 119.612 118.700 -0.014 0.000 2.512 251 N HA -0.031 4.709 4.740 0.001 0.000 0.183 251 N C 1.584 177.083 175.510 -0.019 0.000 1.073 251 N CA 1.074 54.117 53.050 -0.013 0.000 0.911 251 N CB -0.025 38.455 38.487 -0.012 0.000 0.964 251 N HN 0.330 nan 8.380 nan 0.000 0.447 252 A N 0.487 123.291 122.820 -0.026 0.000 2.238 252 A HA 0.011 4.332 4.320 0.001 0.000 0.208 252 A C 0.888 178.457 177.584 -0.025 0.000 1.177 252 A CA 0.497 52.518 52.037 -0.027 0.000 0.804 252 A CB 0.150 19.130 19.000 -0.034 0.000 0.823 252 A HN 0.056 nan 8.150 nan 0.000 0.482 253 K N -0.147 120.238 120.400 -0.024 0.000 2.210 253 K HA 0.361 4.682 4.320 0.001 0.000 0.236 253 K C -0.008 176.582 176.600 -0.017 0.000 1.016 253 K CA -0.499 55.776 56.287 -0.021 0.000 0.913 253 K CB 0.914 33.401 32.500 -0.022 0.000 1.141 253 K HN 0.086 nan 8.250 nan 0.000 0.462 254 S N 1.658 117.349 115.700 -0.015 0.000 2.670 254 S HA 0.026 4.497 4.470 0.001 0.000 0.308 254 S C -1.744 172.846 174.600 -0.016 0.000 1.232 254 S CA -1.045 57.147 58.200 -0.015 0.000 1.126 254 S CB 0.069 63.260 63.200 -0.015 0.000 0.897 254 S HN 0.245 nan 8.310 nan 0.000 0.508 255 P HA -0.150 nan 4.420 nan 0.000 0.216 255 P C 1.529 178.813 177.300 -0.028 0.000 1.150 255 P CA 0.966 64.055 63.100 -0.020 0.000 0.837 255 P CB 0.081 31.772 31.700 -0.014 0.000 0.786 256 Q N -0.432 119.354 119.800 -0.023 0.000 2.061 256 Q HA -0.203 4.138 4.340 0.001 0.000 0.204 256 Q C 2.063 178.043 176.000 -0.033 0.000 0.984 256 Q CA 1.997 57.783 55.803 -0.028 0.000 0.846 256 Q CB -0.666 28.058 28.738 -0.023 0.000 0.902 256 Q HN 0.112 nan 8.270 nan 0.000 0.421 257 A N 0.339 123.145 122.820 -0.024 0.000 1.933 257 A HA -0.207 4.113 4.320 0.001 0.000 0.218 257 A C 2.003 179.581 177.584 -0.011 0.000 1.175 257 A CA 1.356 53.384 52.037 -0.015 0.000 0.628 257 A CB -0.427 18.568 19.000 -0.009 0.000 0.814 257 A HN 0.411 nan 8.150 nan 0.000 0.444 258 Q N -0.626 119.161 119.800 -0.021 0.000 2.079 258 Q HA -0.138 4.202 4.340 0.001 0.000 0.200 258 Q C 2.256 178.214 176.000 -0.071 0.000 0.974 258 Q CA 1.450 57.241 55.803 -0.020 0.000 0.840 258 Q CB -0.420 28.304 28.738 -0.023 0.000 0.898 258 Q HN 0.742 nan 8.270 nan 0.000 0.430 259 R N 0.013 120.441 120.500 -0.120 0.000 2.094 259 R HA -0.146 4.194 4.340 0.001 0.000 0.239 259 R C 2.252 178.405 176.300 -0.244 0.000 1.137 259 R CA 1.692 57.639 56.100 -0.256 0.000 0.943 259 R CB -0.041 30.172 30.300 -0.145 0.000 0.850 259 R HN 0.167 nan 8.270 nan 0.000 0.433 260 M N 0.421 119.983 119.600 -0.063 0.000 2.108 260 M HA -0.187 4.294 4.480 0.001 0.000 0.261 260 M C 2.363 178.767 176.300 0.174 0.000 1.066 260 M CA 1.537 56.866 55.300 0.049 0.000 1.107 260 M CB -1.020 31.586 32.600 0.010 0.000 1.356 260 M HN 0.242 nan 8.290 nan 0.000 0.406 261 L N -0.209 121.058 121.223 0.074 0.000 2.017 261 L HA -0.239 4.102 4.340 0.001 0.000 0.208 261 L C 2.650 179.626 176.870 0.177 0.000 1.073 261 L CA 1.422 56.305 54.840 0.071 0.000 0.745 261 L CB -0.651 41.477 42.059 0.116 0.000 0.894 261 L HN 0.325 nan 8.230 nan 0.000 0.432 262 K N 0.313 120.783 120.400 0.117 0.000 2.032 262 K HA -0.202 4.119 4.320 0.001 0.000 0.209 262 K C 2.072 178.819 176.600 0.246 0.000 1.048 262 K CA 1.744 58.116 56.287 0.141 0.000 0.927 262 K CB -0.274 32.132 32.500 -0.157 0.000 0.712 262 K HN 0.170 nan 8.250 nan 0.000 0.441 263 F N 0.380 120.480 119.950 0.250 0.000 2.259 263 F HA -0.073 4.454 4.527 0.001 0.000 0.298 263 F C 2.454 178.390 175.800 0.228 0.000 1.088 263 F CA 0.125 58.289 58.000 0.273 0.000 1.358 263 F CB -0.097 39.084 39.000 0.302 0.000 1.040 263 F HN 0.188 nan 8.300 nan 0.000 0.505 264 A N 0.281 123.287 122.820 0.311 0.000 1.930 264 A HA -0.156 4.165 4.320 0.001 0.000 0.217 264 A C 1.903 179.392 177.584 -0.158 0.000 1.175 264 A CA 1.217 53.152 52.037 -0.169 0.000 0.627 264 A CB -1.204 17.643 19.000 -0.255 0.000 0.815 264 A HN 0.362 nan 8.150 nan 0.000 0.443 265 F N 0.525 120.528 119.950 0.089 0.000 2.186 265 F HA -0.164 4.364 4.527 0.001 0.000 0.299 265 F C 2.239 178.115 175.800 0.126 0.000 1.090 265 F CA 1.249 59.306 58.000 0.094 0.000 1.307 265 F CB -0.182 38.883 39.000 0.108 0.000 1.019 265 F HN 0.207 nan 8.300 nan 0.000 0.489 266 N N 0.468 119.376 118.700 0.346 0.000 2.270 266 N HA -0.114 4.626 4.740 0.001 0.000 0.181 266 N C 1.951 177.568 175.510 0.178 0.000 1.016 266 N CA 0.484 53.700 53.050 0.276 0.000 0.870 266 N CB -0.613 38.069 38.487 0.325 0.000 0.979 266 N HN 0.278 nan 8.380 nan 0.000 0.431 267 L N 0.801 122.088 121.223 0.107 0.000 1.957 267 L HA -0.250 4.091 4.340 0.001 0.000 0.228 267 L C 1.998 178.874 176.870 0.011 0.000 1.086 267 L CA 1.577 56.423 54.840 0.010 0.000 0.796 267 L CB -0.414 41.548 42.059 -0.163 0.000 0.900 267 L HN 0.142 nan 8.230 nan 0.000 0.439 268 L N -0.718 120.504 121.223 -0.002 0.000 2.056 268 L HA -0.241 4.099 4.340 0.001 0.000 0.207 268 L C 2.229 179.122 176.870 0.038 0.000 1.078 268 L CA 1.225 56.068 54.840 0.004 0.000 0.749 268 L CB -0.701 41.355 42.059 -0.005 0.000 0.901 268 L HN 0.379 nan 8.230 nan 0.000 0.433 269 D N 0.040 120.487 120.400 0.078 0.000 2.190 269 D HA -0.185 4.456 4.640 0.001 0.000 0.200 269 D C 1.320 177.663 176.300 0.072 0.000 0.992 269 D CA 1.234 55.291 54.000 0.094 0.000 0.854 269 D CB -0.147 40.754 40.800 0.168 0.000 0.936 269 D HN 0.267 nan 8.370 nan 0.000 0.462 270 D N -0.679 119.774 120.400 0.089 0.000 2.340 270 D HA 0.223 4.864 4.640 0.001 0.000 0.217 270 D C 1.441 177.765 176.300 0.040 0.000 1.081 270 D CA 0.548 54.607 54.000 0.098 0.000 0.842 270 D CB 0.384 41.282 40.800 0.163 0.000 0.934 270 D HN 0.169 nan 8.370 nan 0.000 0.511 271 G N 1.366 110.178 108.800 0.020 0.000 2.614 271 G HA2 -0.381 3.579 3.960 0.001 0.000 0.303 271 G HA3 -0.381 3.579 3.960 0.001 0.000 0.303 271 G C 1.159 176.048 174.900 -0.017 0.000 1.270 271 G CA 0.269 45.369 45.100 0.000 0.000 0.988 271 G HN 0.333 nan 8.290 nan 0.000 0.551 272 L N 0.257 121.466 121.223 -0.024 0.000 2.127 272 L HA -0.144 4.197 4.340 0.001 0.000 0.211 272 L C 3.176 180.001 176.870 -0.075 0.000 1.089 272 L CA 1.654 56.470 54.840 -0.041 0.000 0.757 272 L CB -0.720 41.318 42.059 -0.034 0.000 0.899 272 L HN 0.427 nan 8.230 nan 0.000 0.434 273 V N -0.183 119.676 119.914 -0.092 0.000 2.358 273 V HA -0.179 3.942 4.120 0.001 0.000 0.246 273 V C 2.634 178.598 176.094 -0.217 0.000 1.047 273 V CA 1.903 64.085 62.300 -0.198 0.000 1.035 273 V CB -1.290 30.405 31.823 -0.213 0.000 0.658 273 V HN 0.554 nan 8.190 nan 0.000 0.452 274 G N -0.729 108.012 108.800 -0.099 0.000 2.446 274 G HA2 -0.371 3.590 3.960 0.001 0.000 0.217 274 G HA3 -0.371 3.590 3.960 0.001 0.000 0.217 274 G C 1.551 176.425 174.900 -0.044 0.000 1.168 274 G CA 1.151 46.224 45.100 -0.045 0.000 0.771 274 G HN 0.552 nan 8.290 nan 0.000 0.551 275 Q N -0.352 119.425 119.800 -0.038 0.000 2.084 275 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 275 Q C 2.523 178.507 176.000 -0.026 0.000 0.978 275 Q CA 1.775 57.575 55.803 -0.005 0.000 0.844 275 Q CB -0.316 28.415 28.738 -0.013 0.000 0.898 275 Q HN 0.639 nan 8.270 nan 0.000 0.426 276 Q N 0.058 119.798 119.800 -0.100 0.000 2.077 276 Q HA -0.215 4.126 4.340 0.001 0.000 0.206 276 Q C 2.121 178.000 176.000 -0.201 0.000 0.989 276 Q CA 1.775 57.494 55.803 -0.141 0.000 0.853 276 Q CB -0.121 28.512 28.738 -0.176 0.000 0.907 276 Q HN 0.525 nan 8.270 nan 0.000 0.418 277 L N -0.534 120.500 121.223 -0.314 0.000 2.072 277 L HA -0.141 4.199 4.340 0.001 0.000 0.205 277 L C 2.352 178.966 176.870 -0.426 0.000 1.079 277 L CA 0.998 55.497 54.840 -0.569 0.000 0.752 277 L CB -0.406 41.065 42.059 -0.979 0.000 0.906 277 L HN 0.238 nan 8.230 nan 0.000 0.436 278 F N 0.459 120.244 119.950 -0.274 0.000 2.113 278 F HA -0.189 4.338 4.527 0.001 0.000 0.297 278 F C 2.445 178.218 175.800 -0.046 0.000 1.103 278 F CA 1.257 59.229 58.000 -0.047 0.000 1.248 278 F CB -0.257 38.753 39.000 0.017 0.000 0.999 278 F HN -0.002 nan 8.300 nan 0.000 0.475 279 A N 0.258 123.122 122.820 0.074 0.000 1.940 279 A HA -0.099 4.222 4.320 0.001 0.000 0.219 279 A C 2.464 179.988 177.584 -0.100 0.000 1.176 279 A CA 1.716 53.744 52.037 -0.015 0.000 0.631 279 A CB -1.840 17.169 19.000 0.014 0.000 0.814 279 A HN 0.514 nan 8.150 nan 0.000 0.446 280 G N -0.605 108.120 108.800 -0.124 0.000 2.422 280 G HA2 -0.203 3.758 3.960 0.001 0.000 0.218 280 G HA3 -0.203 3.758 3.960 0.001 0.000 0.218 280 G C 1.391 176.220 174.900 -0.117 0.000 1.146 280 G CA 1.037 46.062 45.100 -0.125 0.000 0.769 280 G HN 0.460 nan 8.290 nan 0.000 0.547 281 E N 0.850 120.966 120.200 -0.139 0.000 2.106 281 E HA -0.014 4.337 4.350 0.001 0.000 0.192 281 E C 2.891 179.389 176.600 -0.170 0.000 0.984 281 E CA 0.980 57.309 56.400 -0.120 0.000 0.806 281 E CB -0.565 29.082 29.700 -0.088 0.000 0.750 281 E HN 0.362 nan 8.360 nan 0.000 0.458 282 A N 0.633 123.309 122.820 -0.240 0.000 1.898 282 A HA -0.142 4.179 4.320 0.001 0.000 0.216 282 A C 2.437 179.967 177.584 -0.091 0.000 1.181 282 A CA 1.961 53.887 52.037 -0.185 0.000 0.620 282 A CB -0.881 18.008 19.000 -0.184 0.000 0.819 282 A HN 0.241 nan 8.150 nan 0.000 0.442 283 T N -0.590 113.920 114.554 -0.073 0.000 2.684 283 T HA -0.198 4.153 4.350 0.001 0.000 0.267 283 T C 2.089 176.791 174.700 0.003 0.000 1.036 283 T CA 1.564 63.647 62.100 -0.029 0.000 1.148 283 T CB -0.277 68.570 68.868 -0.035 0.000 0.863 283 T HN 0.501 nan 8.240 nan 0.000 0.436 284 R N 0.500 120.980 120.500 -0.032 0.000 2.083 284 R HA -0.062 4.279 4.340 0.001 0.000 0.237 284 R C 2.463 178.778 176.300 0.026 0.000 1.137 284 R CA 1.322 57.407 56.100 -0.024 0.000 0.951 284 R CB -0.539 29.729 30.300 -0.054 0.000 0.851 284 R HN 0.397 nan 8.270 nan 0.000 0.434 285 L N -0.002 121.214 121.223 -0.011 0.000 2.042 285 L HA -0.167 4.174 4.340 0.001 0.000 0.210 285 L C 2.716 179.596 176.870 0.017 0.000 1.076 285 L CA 1.410 56.246 54.840 -0.007 0.000 0.749 285 L CB -0.567 41.464 42.059 -0.048 0.000 0.893 285 L HN 0.281 nan 8.230 nan 0.000 0.432 286 A N -0.924 121.905 122.820 0.014 0.000 1.933 286 A HA -0.270 4.050 4.320 0.001 0.000 0.218 286 A C 2.188 179.794 177.584 0.037 0.000 1.175 286 A CA 1.279 53.319 52.037 0.006 0.000 0.628 286 A CB -0.885 18.105 19.000 -0.016 0.000 0.814 286 A HN 0.450 nan 8.150 nan 0.000 0.444 287 Y N -0.031 120.244 120.300 -0.042 0.000 2.207 287 Y HA -0.214 4.337 4.550 0.001 0.000 0.287 287 Y C 2.310 178.200 175.900 -0.017 0.000 1.156 287 Y CA 2.129 60.213 58.100 -0.028 0.000 1.182 287 Y CB -0.212 38.233 38.460 -0.024 0.000 0.979 287 Y HN 0.286 nan 8.280 nan 0.000 0.521 288 M N -0.202 119.490 119.600 0.153 0.000 2.476 288 M HA -0.052 4.429 4.480 0.001 0.000 0.262 288 M C 0.906 177.221 176.300 0.024 0.000 1.079 288 M CA 0.926 56.282 55.300 0.093 0.000 1.104 288 M CB -0.426 32.222 32.600 0.081 0.000 1.409 288 M HN 0.220 nan 8.290 nan 0.000 0.467 289 T N -2.271 112.278 114.554 -0.008 0.000 2.828 289 T HA 0.054 4.405 4.350 0.001 0.000 0.290 289 T C 0.700 175.379 174.700 -0.035 0.000 1.019 289 T CA -0.680 61.410 62.100 -0.016 0.000 1.031 289 T CB 1.012 69.857 68.868 -0.038 0.000 1.001 289 T HN 0.060 nan 8.240 nan 0.000 0.531 290 D N 0.045 120.459 120.400 0.023 0.000 2.144 290 D HA -0.092 4.548 4.640 0.001 0.000 0.200 290 D C 1.859 178.111 176.300 -0.080 0.000 0.978 290 D CA 1.251 55.307 54.000 0.092 0.000 0.833 290 D CB -0.230 40.761 40.800 0.317 0.000 0.961 290 D HN 0.872 nan 8.370 nan 0.000 0.470 291 E N 0.635 120.509 120.200 -0.543 0.000 2.049 291 E HA -0.215 4.135 4.350 0.001 0.000 0.198 291 E C 1.968 178.419 176.600 -0.249 0.000 1.007 291 E CA 1.328 57.114 56.400 -1.024 0.000 0.809 291 E CB -0.009 29.062 29.700 -1.047 0.000 0.749 291 E HN 0.173 nan 8.360 nan 0.000 0.450 292 A N 0.213 122.920 122.820 -0.188 0.000 2.019 292 A HA -0.111 4.210 4.320 0.001 0.000 0.219 292 A C 2.340 179.839 177.584 -0.141 0.000 1.164 292 A CA 1.211 53.166 52.037 -0.136 0.000 0.644 292 A CB -0.388 18.494 19.000 -0.197 0.000 0.805 292 A HN 0.230 nan 8.150 nan 0.000 0.449 293 V N -0.103 119.739 119.914 -0.119 0.000 2.307 293 V HA -0.205 3.916 4.120 0.001 0.000 0.245 293 V C 2.577 178.656 176.094 -0.025 0.000 1.045 293 V CA 2.007 64.258 62.300 -0.083 0.000 1.024 293 V CB -0.639 31.165 31.823 -0.032 0.000 0.651 293 V HN 0.530 nan 8.190 nan 0.000 0.449 294 E N 0.517 120.727 120.200 0.017 0.000 2.086 294 E HA -0.244 4.106 4.350 0.001 0.000 0.200 294 E C 2.296 178.856 176.600 -0.068 0.000 1.012 294 E CA 1.838 58.237 56.400 -0.003 0.000 0.812 294 E CB -0.665 29.076 29.700 0.069 0.000 0.743 294 E HN 0.617 nan 8.360 nan 0.000 0.453 295 G N 0.530 109.356 108.800 0.044 0.000 2.422 295 G HA2 -0.265 3.696 3.960 0.001 0.000 0.218 295 G HA3 -0.265 3.696 3.960 0.001 0.000 0.218 295 G C 1.755 176.708 174.900 0.089 0.000 1.146 295 G CA 0.634 45.824 45.100 0.150 0.000 0.769 295 G HN 0.186 nan 8.290 nan 0.000 0.547 296 R N -0.132 120.388 120.500 0.034 0.000 2.090 296 R HA 0.010 4.351 4.340 0.001 0.000 0.228 296 R C 2.159 178.513 176.300 0.090 0.000 1.110 296 R CA 1.077 57.205 56.100 0.047 0.000 0.973 296 R CB -0.127 30.142 30.300 -0.051 0.000 0.869 296 R HN 0.221 nan 8.270 nan 0.000 0.440 297 D N 0.601 121.022 120.400 0.035 0.000 2.078 297 D HA -0.134 4.507 4.640 0.001 0.000 0.193 297 D C 1.756 178.070 176.300 0.024 0.000 0.990 297 D CA 1.753 55.765 54.000 0.021 0.000 0.827 297 D CB -0.316 40.480 40.800 -0.007 0.000 0.975 297 D HN 0.198 nan 8.370 nan 0.000 0.451 298 A N -0.190 122.633 122.820 0.005 0.000 2.024 298 A HA -0.171 4.150 4.320 0.001 0.000 0.220 298 A C 2.062 179.679 177.584 0.055 0.000 1.164 298 A CA 1.025 53.056 52.037 -0.011 0.000 0.643 298 A CB -0.887 18.066 19.000 -0.079 0.000 0.806 298 A HN 0.295 nan 8.150 nan 0.000 0.451 299 F N 0.428 120.365 119.950 -0.023 0.000 2.084 299 F HA -0.069 4.459 4.527 0.001 0.000 0.296 299 F C 1.831 177.628 175.800 -0.004 0.000 1.111 299 F CA 1.679 59.677 58.000 -0.003 0.000 1.224 299 F CB -0.383 38.625 39.000 0.013 0.000 0.991 299 F HN 0.137 nan 8.300 nan 0.000 0.471 300 L N 0.057 121.235 121.223 -0.075 0.000 2.046 300 L HA -0.218 4.122 4.340 0.001 0.000 0.208 300 L C 2.161 178.933 176.870 -0.163 0.000 1.077 300 L CA 1.510 56.254 54.840 -0.159 0.000 0.747 300 L CB -0.830 41.227 42.059 -0.002 0.000 0.896 300 L HN 0.189 nan 8.230 nan 0.000 0.432 301 Q N -0.101 119.640 119.800 -0.098 0.000 2.415 301 Q HA -0.057 4.284 4.340 0.001 0.000 0.206 301 Q C 0.365 176.306 176.000 -0.098 0.000 0.946 301 Q CA -0.038 55.715 55.803 -0.082 0.000 0.951 301 Q CB 0.192 28.899 28.738 -0.052 0.000 1.026 301 Q HN 0.210 nan 8.270 nan 0.000 0.510 302 K N 0.460 120.772 120.400 -0.145 0.000 3.185 302 K HA -0.246 4.075 4.320 0.001 0.000 0.298 302 K C 0.136 176.693 176.600 -0.071 0.000 1.178 302 K CA 1.041 57.249 56.287 -0.131 0.000 0.882 302 K CB -0.825 31.599 32.500 -0.127 0.000 1.218 302 K HN 0.336 nan 8.250 nan 0.000 0.454 303 R N 0.607 121.071 120.500 -0.059 0.000 2.607 303 R HA 0.412 4.753 4.340 0.001 0.000 0.261 303 R C -2.559 173.714 176.300 -0.044 0.000 1.051 303 R CA -1.437 54.634 56.100 -0.049 0.000 1.110 303 R CB 0.503 30.770 30.300 -0.056 0.000 1.158 303 R HN -0.197 nan 8.270 nan 0.000 0.543 304 P HA 0.226 nan 4.420 nan 0.000 0.275 304 P C -2.471 174.740 177.300 -0.149 0.000 1.227 304 P CA -1.318 61.744 63.100 -0.063 0.000 0.781 304 P CB 0.462 32.135 31.700 -0.046 0.000 0.906 305 P HA 0.176 nan 4.420 nan 0.000 0.275 305 P C -0.771 176.135 177.300 -0.656 0.000 1.228 305 P CA 0.130 62.906 63.100 -0.541 0.000 0.786 305 P CB 0.602 31.791 31.700 -0.851 0.000 0.927 306 D N 1.410 121.452 120.400 -0.596 0.000 2.381 306 D HA 0.223 4.863 4.640 0.001 0.000 0.235 306 D C -0.411 175.733 176.300 -0.261 0.000 1.068 306 D CA -0.463 53.315 54.000 -0.370 0.000 0.832 306 D CB 0.269 40.960 40.800 -0.181 0.000 1.101 306 D HN 0.312 nan 8.370 nan 0.000 0.515 307 W N 2.387 123.777 121.300 0.150 0.000 3.239 307 W HA 0.085 4.745 4.660 0.001 0.000 0.348 307 W C 2.100 178.704 176.519 0.142 0.000 1.183 307 W CA -0.257 57.251 57.345 0.271 0.000 1.819 307 W CB 0.258 29.832 29.460 0.189 0.000 1.091 307 W HN 0.392 nan 8.180 nan 0.000 0.629 308 S N 0.780 116.568 115.700 0.146 0.000 2.368 308 S HA -0.162 4.309 4.470 0.001 0.000 0.225 308 S C -0.373 174.154 174.600 -0.123 0.000 1.030 308 S CA 1.072 59.282 58.200 0.017 0.000 0.999 308 S CB -1.916 61.271 63.200 -0.023 0.000 0.844 308 S HN 0.112 nan 8.310 nan 0.000 0.459 309 P HA 0.095 nan 4.420 nan 0.000 0.220 309 P C -0.230 176.760 177.300 -0.516 0.000 1.148 309 P CA 0.612 63.382 63.100 -0.551 0.000 0.803 309 P CB -0.223 30.939 31.700 -0.896 0.000 0.782 310 F N 0.880 120.868 119.950 0.064 0.000 2.404 310 F HA 0.412 4.940 4.527 0.001 0.000 0.354 310 F C -1.922 173.833 175.800 -0.075 0.000 1.122 310 F CA -2.955 55.059 58.000 0.024 0.000 1.080 310 F CB 0.033 39.094 39.000 0.102 0.000 1.131 310 F HN -0.172 nan 8.300 nan 0.000 0.471 311 P HA 0.361 nan 4.420 nan 0.000 0.278 311 P C -0.803 176.306 177.300 -0.319 0.000 1.266 311 P CA -0.940 62.009 63.100 -0.251 0.000 0.807 311 P CB 0.820 32.278 31.700 -0.404 0.000 1.094 312 R N 0.729 121.128 120.500 -0.169 0.000 2.593 312 R HA 0.257 4.598 4.340 0.001 0.000 0.282 312 R C -0.284 176.031 176.300 0.025 0.000 1.300 312 R CA -0.263 55.805 56.100 -0.053 0.000 1.221 312 R CB -0.856 29.456 30.300 0.021 0.000 1.157 312 R HN 0.478 nan 8.270 nan 0.000 0.555 313 Y N 2.602 122.955 120.300 0.089 0.000 2.683 313 Y HA -0.031 4.520 4.550 0.001 0.000 0.340 313 Y C 0.680 176.639 175.900 0.099 0.000 1.245 313 Y CA 0.166 58.279 58.100 0.021 0.000 1.485 313 Y CB 0.311 38.744 38.460 -0.044 0.000 1.328 313 Y HN 0.376 nan 8.280 nan 0.000 0.603 314 F N 0.000 120.059 119.950 0.181 0.000 2.286 314 F HA 0.000 4.528 4.527 0.001 0.000 0.279 314 F CA 0.000 58.056 58.000 0.094 0.000 1.383 314 F CB 0.000 39.036 39.000 0.060 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574