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 3lml_1_C DATA FIRST_RESID 17 DATA SEQUENCE GIYTNFKAAA AERTKAGERG TVALPLAASW GAAKEFVEIN KEEDVEKKLG DATA SEQUENCE LSLAHQSFLL LRETLKLAKT VLVYRLNDGI KATATLATDV VVTAKYGGIV DATA SEQUENCE GNSITIKVDE NVVDSSKKDV TTYLNEVAVD KQVVGTASEL IDSNYVSFKT DATA SEQUENCE TSTSELQQSS GTTLVGGTDQ PVTNLDYTQF LVSAEGEYFD TIAFPVSSSD DATA SEQUENCE VALKTSFVSF VKRXRDEQGV KIKGVVANXP ADYEGIINVR NGVTLRDGTI DATA SEQUENCE LEPHQVVAWV AGADASASXL KSNTFVKYDG AIDATPRLAN DEAEEALQNG DATA SEQUENCE EFVLTFDARD KAVYVEQDLN SLTTFSKEKS SKFRKNKISR ILDGINNDTR DATA SEQUENCE RNILDAIKER KDANTDIPAD ENGVQFILSX QTAYLNELQD SGAITNFDST DATA SEQUENCE ADITVSLNNN VDGFIVNQSI EPVDSGEKFY FTTEVKLE 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 17 G C 0.000 174.965 174.900 0.108 0.000 0.946 17 G CA 0.000 45.156 45.100 0.094 0.000 0.502 18 I N -0.964 119.683 120.570 0.127 0.000 2.729 18 I HA 0.189 4.359 4.170 0.000 0.000 0.256 18 I C 2.190 178.355 176.117 0.079 0.000 1.115 18 I CA 0.534 61.903 61.300 0.116 0.000 1.446 18 I CB -0.802 37.269 38.000 0.117 0.000 1.176 18 I HN 0.547 nan 8.210 nan 0.000 0.446 19 Y N 2.576 122.833 120.300 -0.071 0.000 2.181 19 Y HA -0.356 4.195 4.550 0.000 0.000 0.284 19 Y C 2.638 178.553 175.900 0.025 0.000 1.179 19 Y CA 2.367 60.413 58.100 -0.092 0.000 1.179 19 Y CB -0.764 37.647 38.460 -0.082 0.000 0.973 19 Y HN 0.356 nan 8.280 nan 0.000 0.519 20 T N -1.842 112.727 114.554 0.026 0.000 2.821 20 T HA -0.156 4.194 4.350 0.000 0.000 0.267 20 T C 1.597 176.285 174.700 -0.019 0.000 1.046 20 T CA 1.528 63.612 62.100 -0.027 0.000 1.139 20 T CB -0.584 68.322 68.868 0.062 0.000 0.871 20 T HN 0.326 nan 8.240 nan 0.000 0.454 21 N N 1.267 120.005 118.700 0.064 0.000 2.080 21 N HA 0.077 4.817 4.740 0.000 0.000 0.189 21 N C 1.390 176.970 175.510 0.118 0.000 1.036 21 N CA 0.890 53.995 53.050 0.091 0.000 0.846 21 N CB -0.853 37.718 38.487 0.140 0.000 1.015 21 N HN 0.263 nan 8.380 nan 0.000 0.423 22 F N 1.289 121.177 119.950 -0.104 0.000 2.236 22 F HA -0.128 4.399 4.527 0.000 0.000 0.302 22 F C 2.040 177.833 175.800 -0.010 0.000 1.073 22 F CA 1.134 59.087 58.000 -0.079 0.000 1.336 22 F CB -0.126 38.805 39.000 -0.116 0.000 1.040 22 F HN 0.071 nan 8.300 nan 0.000 0.507 23 K N -0.835 119.577 120.400 0.021 0.000 2.166 23 K HA 0.171 4.491 4.320 0.000 0.000 0.201 23 K C 1.992 178.568 176.600 -0.039 0.000 1.052 23 K CA 0.670 56.910 56.287 -0.078 0.000 0.969 23 K CB -0.190 32.161 32.500 -0.249 0.000 0.761 23 K HN 0.097 nan 8.250 nan 0.000 0.459 24 A N 0.795 123.601 122.820 -0.023 0.000 2.277 24 A HA -0.011 4.309 4.320 0.000 0.000 0.208 24 A C 1.620 179.197 177.584 -0.011 0.000 1.202 24 A CA 1.472 53.499 52.037 -0.017 0.000 0.762 24 A CB -0.460 18.537 19.000 -0.005 0.000 0.770 24 A HN 0.344 nan 8.150 nan 0.000 0.487 25 A N -1.190 121.639 122.820 0.015 0.000 1.995 25 A HA 0.561 4.881 4.320 0.000 0.000 0.200 25 A C 2.249 179.858 177.584 0.043 0.000 1.566 25 A CA 0.988 53.050 52.037 0.042 0.000 0.895 25 A CB -0.957 18.075 19.000 0.054 0.000 1.046 25 A HN 0.943 nan 8.150 nan 0.000 0.523 26 A N 0.281 123.100 122.820 -0.003 0.000 1.978 26 A HA 0.156 4.477 4.320 0.000 0.000 0.220 26 A C 2.233 179.705 177.584 -0.187 0.000 1.170 26 A CA 2.189 54.046 52.037 -0.300 0.000 0.636 26 A CB -0.758 17.870 19.000 -0.619 0.000 0.810 26 A HN 1.162 nan 8.150 nan 0.000 0.448 27 A N -1.381 121.368 122.820 -0.118 0.000 2.169 27 A HA 0.072 4.392 4.320 0.000 0.000 0.212 27 A C 1.909 179.455 177.584 -0.064 0.000 1.153 27 A CA 0.974 52.958 52.037 -0.089 0.000 0.756 27 A CB -0.194 18.765 19.000 -0.069 0.000 0.813 27 A HN 0.538 nan 8.150 nan 0.000 0.471 28 E N 0.220 120.388 120.200 -0.054 0.000 2.021 28 E HA -0.112 4.239 4.350 0.000 0.000 0.189 28 E C 1.806 178.377 176.600 -0.047 0.000 0.980 28 E CA 0.430 56.805 56.400 -0.040 0.000 0.803 28 E CB -0.148 29.534 29.700 -0.030 0.000 0.766 28 E HN 0.340 nan 8.360 nan 0.000 0.449 29 R N 0.280 120.748 120.500 -0.054 0.000 2.276 29 R HA -0.126 4.214 4.340 0.000 0.000 0.243 29 R C 2.186 178.446 176.300 -0.066 0.000 1.161 29 R CA 1.671 57.734 56.100 -0.061 0.000 1.007 29 R CB -1.253 29.004 30.300 -0.071 0.000 0.867 29 R HN 0.350 nan 8.270 nan 0.000 0.472 30 T N -2.089 112.424 114.554 -0.069 0.000 2.990 30 T HA 0.062 4.412 4.350 0.000 0.000 0.249 30 T C 0.732 175.405 174.700 -0.045 0.000 1.039 30 T CA -0.408 61.655 62.100 -0.062 0.000 1.036 30 T CB 0.218 69.042 68.868 -0.073 0.000 0.994 30 T HN 0.331 nan 8.240 nan 0.000 0.489 31 K N 1.824 122.199 120.400 -0.041 0.000 2.355 31 K HA 0.615 4.936 4.320 0.000 0.000 0.270 31 K C 0.013 176.598 176.600 -0.024 0.000 1.003 31 K CA -0.541 55.728 56.287 -0.030 0.000 0.957 31 K CB 0.624 33.108 32.500 -0.027 0.000 0.939 31 K HN 0.180 nan 8.250 nan 0.000 0.482 32 A N 1.742 124.552 122.820 -0.017 0.000 2.264 32 A HA 0.750 5.070 4.320 0.000 0.000 0.304 32 A C 0.539 178.118 177.584 -0.009 0.000 1.100 32 A CA 0.149 52.179 52.037 -0.011 0.000 0.839 32 A CB 0.268 19.265 19.000 -0.005 0.000 1.121 32 A HN 1.221 nan 8.150 nan 0.000 0.496 33 G N -0.409 108.387 108.800 -0.006 0.000 2.331 33 G HA2 0.084 4.045 3.960 0.000 0.000 0.479 33 G HA3 0.084 4.045 3.960 0.000 0.000 0.479 33 G C -0.786 174.110 174.900 -0.008 0.000 1.262 33 G CA -0.520 44.577 45.100 -0.004 0.000 1.029 33 G HN 0.871 nan 8.290 nan 0.000 0.487 34 E N 0.230 120.426 120.200 -0.006 0.000 2.442 34 E HA 0.370 4.721 4.350 0.000 0.000 0.262 34 E C 0.668 177.259 176.600 -0.015 0.000 1.004 34 E CA 0.589 56.983 56.400 -0.009 0.000 0.928 34 E CB 1.228 30.926 29.700 -0.004 0.000 0.937 34 E HN 0.604 nan 8.360 nan 0.000 0.446 35 R N 0.356 120.843 120.500 -0.022 0.000 3.176 35 R HA 0.423 4.763 4.340 0.000 0.000 0.247 35 R C -0.156 176.130 176.300 -0.023 0.000 1.382 35 R CA -0.026 56.058 56.100 -0.026 0.000 1.040 35 R CB 0.776 31.055 30.300 -0.035 0.000 1.426 35 R HN 0.624 nan 8.270 nan 0.000 0.485 36 G N 0.307 109.092 108.800 -0.024 0.000 4.025 36 G HA2 -0.171 3.789 3.960 0.000 0.000 0.340 36 G HA3 -0.171 3.789 3.960 0.000 0.000 0.340 36 G C -0.325 174.580 174.900 0.008 0.000 1.131 36 G CA 0.734 45.827 45.100 -0.011 0.000 0.941 36 G HN 0.658 nan 8.290 nan 0.000 0.516 37 T N -1.992 112.587 114.554 0.042 0.000 2.841 37 T HA 0.652 5.003 4.350 0.000 0.000 0.283 37 T C -0.067 174.706 174.700 0.120 0.000 1.000 37 T CA -0.155 61.987 62.100 0.070 0.000 0.977 37 T CB 1.647 70.566 68.868 0.085 0.000 0.979 37 T HN 1.874 nan 8.240 nan 0.000 0.446 38 V N 0.666 120.634 119.914 0.090 0.000 2.881 38 V HA 0.986 5.106 4.120 0.000 0.000 0.316 38 V C -0.015 176.108 176.094 0.048 0.000 1.070 38 V CA -1.182 61.169 62.300 0.084 0.000 0.976 38 V CB 1.183 33.034 31.823 0.047 0.000 1.038 38 V HN 1.378 nan 8.190 nan 0.000 0.446 39 A N 4.645 127.424 122.820 -0.069 0.000 2.260 39 A HA 0.769 5.089 4.320 0.000 0.000 0.308 39 A C -0.600 177.128 177.584 0.240 0.000 1.254 39 A CA -0.593 51.453 52.037 0.014 0.000 0.874 39 A CB 0.482 19.230 19.000 -0.421 0.000 1.153 39 A HN 1.056 nan 8.150 nan 0.000 0.527 40 L N 5.353 126.732 121.223 0.261 0.000 2.325 40 L HA 0.507 4.847 4.340 0.000 0.000 0.281 40 L C -2.439 174.336 176.870 -0.158 0.000 1.004 40 L CA -2.154 52.728 54.840 0.070 0.000 0.823 40 L CB 3.048 45.139 42.059 0.054 0.000 1.236 40 L HN 0.500 nan 8.230 nan 0.000 0.415 41 P HA 0.349 nan 4.420 nan 0.000 0.298 41 P C -1.119 175.897 177.300 -0.474 0.000 1.365 41 P CA -0.325 62.218 63.100 -0.928 0.000 0.835 41 P CB 1.597 32.221 31.700 -1.793 0.000 0.948 42 L N 2.576 123.608 121.223 -0.319 0.000 2.211 42 L HA 0.867 5.207 4.340 0.000 0.000 0.259 42 L C 0.250 176.975 176.870 -0.242 0.000 1.031 42 L CA -1.281 53.436 54.840 -0.205 0.000 0.877 42 L CB 1.811 43.830 42.059 -0.066 0.000 1.457 42 L HN 0.241 nan 8.230 nan 0.000 0.466 43 A N 0.588 123.301 122.820 -0.178 0.000 2.363 43 A HA 0.791 5.111 4.320 0.000 0.000 0.296 43 A C -0.595 176.898 177.584 -0.152 0.000 1.237 43 A CA -0.351 51.576 52.037 -0.183 0.000 0.773 43 A CB 0.959 19.866 19.000 -0.155 0.000 1.153 43 A HN 0.645 nan 8.150 nan 0.000 0.473 44 A N 1.208 123.944 122.820 -0.140 0.000 2.269 44 A HA 0.749 5.069 4.320 0.000 0.000 0.327 44 A C 0.685 178.225 177.584 -0.073 0.000 1.112 44 A CA -0.280 51.703 52.037 -0.089 0.000 0.865 44 A CB 0.798 19.794 19.000 -0.006 0.000 1.227 44 A HN 1.054 nan 8.150 nan 0.000 0.498 45 S N 0.370 116.058 115.700 -0.020 0.000 2.561 45 S HA 0.288 4.759 4.470 0.000 0.000 0.245 45 S C -0.715 174.030 174.600 0.242 0.000 1.001 45 S CA -0.204 58.023 58.200 0.045 0.000 1.002 45 S CB -0.385 62.809 63.200 -0.011 0.000 0.805 45 S HN 0.672 nan 8.310 nan 0.000 0.458 46 W N 0.095 121.355 121.300 -0.067 0.000 4.618 46 W HA 0.406 5.066 4.660 0.000 0.000 0.245 46 W C -1.109 175.300 176.519 -0.183 0.000 1.352 46 W CA -0.382 56.944 57.345 -0.031 0.000 1.431 46 W CB 0.342 29.831 29.460 0.048 0.000 1.064 46 W HN 0.256 nan 8.180 nan 0.000 0.504 47 G N 1.416 109.750 108.800 -0.777 0.000 2.316 47 G HA2 0.464 4.425 3.960 0.000 0.000 0.296 47 G HA3 0.464 4.425 3.960 0.000 0.000 0.296 47 G C 0.250 174.337 174.900 -1.354 0.000 1.399 47 G CA -0.150 44.301 45.100 -1.082 0.000 0.833 47 G HN 1.023 nan 8.290 nan 0.000 0.565 48 A N -0.527 121.611 122.820 -1.137 0.000 1.986 48 A HA 0.469 4.789 4.320 0.000 0.000 0.220 48 A C 1.831 179.196 177.584 -0.365 0.000 1.171 48 A CA 2.897 54.559 52.037 -0.624 0.000 0.640 48 A CB -0.990 17.808 19.000 -0.336 0.000 0.811 48 A HN 2.891 nan 8.150 nan 0.000 0.451 49 A N -2.326 120.248 122.820 -0.410 0.000 2.406 49 A HA 0.032 4.352 4.320 0.000 0.000 0.675 49 A C 0.681 178.082 177.584 -0.305 0.000 0.167 49 A CA 0.981 52.813 52.037 -0.342 0.000 0.098 49 A CB -1.865 17.000 19.000 -0.224 0.000 3.910 49 A HN 1.141 nan 8.150 nan 0.000 0.539 50 K N -0.684 119.448 120.400 -0.448 0.000 3.341 50 K HA -0.206 4.114 4.320 0.000 0.000 0.305 50 K C 0.073 176.592 176.600 -0.135 0.000 1.270 50 K CA 2.172 58.297 56.287 -0.271 0.000 0.897 50 K CB -0.951 31.518 32.500 -0.052 0.000 1.264 50 K HN 0.978 nan 8.250 nan 0.000 0.468 51 E N -0.903 119.088 120.200 -0.348 0.000 2.408 51 E HA 0.421 4.771 4.350 0.000 0.000 0.275 51 E C -0.713 175.793 176.600 -0.157 0.000 0.935 51 E CA -0.917 55.431 56.400 -0.085 0.000 0.775 51 E CB 1.087 30.760 29.700 -0.044 0.000 1.277 51 E HN -0.083 nan 8.360 nan 0.000 0.455 52 F N 0.586 120.615 119.950 0.132 0.000 2.378 52 F HA 0.418 4.946 4.527 0.000 0.000 0.319 52 F C 0.123 175.932 175.800 0.014 0.000 1.155 52 F CA -0.281 57.796 58.000 0.128 0.000 1.157 52 F CB 1.067 40.169 39.000 0.170 0.000 1.252 52 F HN 0.054 nan 8.300 nan 0.000 0.550 53 V N 1.202 121.268 119.914 0.253 0.000 2.668 53 V HA 0.203 4.323 4.120 0.000 0.000 0.304 53 V C -0.754 175.414 176.094 0.123 0.000 1.071 53 V CA -1.054 61.309 62.300 0.105 0.000 0.894 53 V CB 1.775 33.599 31.823 0.003 0.000 1.008 53 V HN 0.690 nan 8.190 nan 0.000 0.425 54 E N 5.154 125.402 120.200 0.080 0.000 2.200 54 E HA 0.632 4.982 4.350 0.000 0.000 0.283 54 E C -0.955 175.662 176.600 0.029 0.000 1.015 54 E CA -0.498 55.938 56.400 0.060 0.000 0.819 54 E CB 1.303 31.029 29.700 0.044 0.000 1.081 54 E HN 0.735 nan 8.360 nan 0.000 0.397 55 I N 2.374 122.956 120.570 0.019 0.000 2.533 55 I HA 0.443 4.613 4.170 0.000 0.000 0.290 55 I C -0.305 175.810 176.117 -0.003 0.000 1.056 55 I CA -0.653 60.642 61.300 -0.008 0.000 1.057 55 I CB 1.914 39.886 38.000 -0.047 0.000 1.240 55 I HN 0.434 nan 8.210 nan 0.000 0.423 56 N N 4.057 122.755 118.700 -0.004 0.000 2.325 56 N HA 0.180 4.920 4.740 0.000 0.000 0.220 56 N C -0.497 175.012 175.510 -0.002 0.000 1.176 56 N CA -0.321 52.729 53.050 0.001 0.000 0.861 56 N CB 0.851 39.343 38.487 0.007 0.000 1.230 56 N HN 0.556 nan 8.380 nan 0.000 0.479 57 K N 1.065 121.461 120.400 -0.006 0.000 2.318 57 K HA 0.226 4.546 4.320 0.000 0.000 0.249 57 K C 0.692 177.281 176.600 -0.017 0.000 0.942 57 K CA -0.579 55.705 56.287 -0.005 0.000 0.808 57 K CB 2.691 35.193 32.500 0.003 0.000 1.189 57 K HN -0.091 nan 8.250 nan 0.000 0.428 58 E N 2.400 122.593 120.200 -0.012 0.000 2.114 58 E HA -0.315 4.035 4.350 0.000 0.000 0.199 58 E C 1.034 177.619 176.600 -0.024 0.000 1.008 58 E CA 1.948 58.335 56.400 -0.022 0.000 0.810 58 E CB 0.243 29.944 29.700 0.000 0.000 0.739 58 E HN 0.650 nan 8.360 nan 0.000 0.456 59 E N 0.859 121.056 120.200 -0.004 0.000 2.130 59 E HA -0.258 4.093 4.350 0.000 0.000 0.196 59 E C 1.660 178.260 176.600 0.001 0.000 0.998 59 E CA 1.449 57.853 56.400 0.007 0.000 0.806 59 E CB -0.578 29.132 29.700 0.017 0.000 0.738 59 E HN 0.380 nan 8.360 nan 0.000 0.459 60 D N 1.252 121.645 120.400 -0.011 0.000 2.133 60 D HA -0.126 4.515 4.640 0.000 0.000 0.195 60 D C 2.235 178.508 176.300 -0.045 0.000 0.997 60 D CA 1.300 55.291 54.000 -0.016 0.000 0.840 60 D CB -0.294 40.493 40.800 -0.021 0.000 0.947 60 D HN 0.092 nan 8.370 nan 0.000 0.452 61 V N 0.810 120.660 119.914 -0.106 0.000 2.231 61 V HA -0.273 3.848 4.120 0.000 0.000 0.248 61 V C 2.474 178.500 176.094 -0.114 0.000 1.054 61 V CA 2.169 64.335 62.300 -0.223 0.000 1.015 61 V CB -0.548 31.046 31.823 -0.382 0.000 0.638 61 V HN 0.221 nan 8.190 nan 0.000 0.444 62 E N 0.003 120.184 120.200 -0.032 0.000 2.077 62 E HA -0.259 4.091 4.350 0.000 0.000 0.193 62 E C 2.361 179.016 176.600 0.093 0.000 0.989 62 E CA 1.414 57.846 56.400 0.054 0.000 0.800 62 E CB -0.154 29.583 29.700 0.061 0.000 0.746 62 E HN 0.503 nan 8.360 nan 0.000 0.452 63 K N 0.327 120.776 120.400 0.083 0.000 2.147 63 K HA -0.172 4.148 4.320 0.000 0.000 0.205 63 K C 1.613 178.304 176.600 0.151 0.000 1.049 63 K CA 1.390 57.754 56.287 0.127 0.000 0.936 63 K CB 0.140 32.696 32.500 0.094 0.000 0.722 63 K HN -0.012 nan 8.250 nan 0.000 0.446 64 K N -0.643 119.821 120.400 0.106 0.000 2.308 64 K HA 0.066 4.386 4.320 0.000 0.000 0.197 64 K C 0.942 177.639 176.600 0.162 0.000 1.049 64 K CA 0.172 56.520 56.287 0.102 0.000 0.991 64 K CB 0.498 33.013 32.500 0.023 0.000 0.836 64 K HN -0.016 nan 8.250 nan 0.000 0.500 65 L N -0.773 120.559 121.223 0.182 0.000 2.858 65 L HA 0.322 4.662 4.340 0.000 0.000 0.251 65 L C 0.963 178.031 176.870 0.328 0.000 1.149 65 L CA 0.553 55.559 54.840 0.277 0.000 0.955 65 L CB 0.606 42.795 42.059 0.216 0.000 1.289 65 L HN 0.339 nan 8.230 nan 0.000 0.542 66 G N -0.531 108.397 108.800 0.214 0.000 2.220 66 G HA2 -0.239 3.721 3.960 0.000 0.000 0.269 66 G HA3 -0.239 3.721 3.960 0.000 0.000 0.269 66 G C 0.336 175.270 174.900 0.056 0.000 0.977 66 G CA 0.698 45.805 45.100 0.012 0.000 0.634 66 G HN 0.156 nan 8.290 nan 0.000 0.539 67 L N -0.058 121.276 121.223 0.186 0.000 2.279 67 L HA 0.786 5.126 4.340 0.000 0.000 0.262 67 L C 0.791 177.845 176.870 0.308 0.000 1.019 67 L CA -0.543 54.441 54.840 0.240 0.000 0.823 67 L CB 1.270 43.435 42.059 0.177 0.000 1.358 67 L HN 0.210 nan 8.230 nan 0.000 0.432 68 S N 0.163 116.044 115.700 0.302 0.000 2.565 68 S HA 0.150 4.620 4.470 0.000 0.000 0.276 68 S C 0.984 175.788 174.600 0.339 0.000 1.326 68 S CA -0.460 57.880 58.200 0.233 0.000 1.045 68 S CB 0.504 63.806 63.200 0.170 0.000 0.918 68 S HN 0.503 nan 8.310 nan 0.000 0.505 69 L N 5.129 126.446 121.223 0.157 0.000 2.261 69 L HA 0.063 4.403 4.340 0.000 0.000 0.216 69 L C 2.128 179.158 176.870 0.267 0.000 1.114 69 L CA 2.291 57.207 54.840 0.126 0.000 0.777 69 L CB -1.056 41.001 42.059 -0.002 0.000 0.910 69 L HN 0.843 nan 8.230 nan 0.000 0.440 70 A N -2.158 120.793 122.820 0.218 0.000 2.169 70 A HA -0.070 4.250 4.320 0.000 0.000 0.212 70 A C 1.188 178.884 177.584 0.186 0.000 1.153 70 A CA -0.001 52.135 52.037 0.166 0.000 0.756 70 A CB -0.880 18.178 19.000 0.098 0.000 0.813 70 A HN 0.563 nan 8.150 nan 0.000 0.471 71 H N -0.321 118.851 119.070 0.171 0.000 2.913 71 H HA 0.042 4.598 4.556 0.000 0.000 0.365 71 H C 1.163 176.488 175.328 -0.006 0.000 1.155 71 H CA 0.942 57.025 56.048 0.057 0.000 1.417 71 H CB 0.794 30.558 29.762 0.003 0.000 1.386 71 H HN 0.285 nan 8.280 nan 0.000 0.614 72 Q N 1.669 121.568 119.800 0.165 0.000 2.369 72 Q HA -0.057 4.284 4.340 0.000 0.000 0.206 72 Q C 1.841 177.888 176.000 0.079 0.000 0.963 72 Q CA 1.333 57.201 55.803 0.108 0.000 0.894 72 Q CB 0.083 28.826 28.738 0.007 0.000 0.965 72 Q HN 0.578 nan 8.270 nan 0.000 0.475 73 S N -0.596 115.108 115.700 0.007 0.000 2.447 73 S HA -0.027 4.443 4.470 0.000 0.000 0.233 73 S C 0.460 174.775 174.600 -0.475 0.000 1.006 73 S CA 0.675 58.593 58.200 -0.470 0.000 0.957 73 S CB -0.154 62.401 63.200 -1.077 0.000 0.773 73 S HN 0.439 nan 8.310 nan 0.000 0.507 74 F N 1.069 121.052 119.950 0.055 0.000 2.837 74 F HA 0.406 4.933 4.527 0.000 0.000 0.298 74 F C 1.356 177.185 175.800 0.048 0.000 1.161 74 F CA -0.491 57.530 58.000 0.035 0.000 1.353 74 F CB -0.252 38.770 39.000 0.037 0.000 0.951 74 F HN 0.082 nan 8.300 nan 0.000 0.508 75 L N 0.202 121.517 121.223 0.152 0.000 1.956 75 L HA -0.263 4.077 4.340 0.000 0.000 0.216 75 L C 2.242 179.189 176.870 0.129 0.000 1.073 75 L CA 1.918 56.830 54.840 0.120 0.000 0.762 75 L CB -0.311 41.788 42.059 0.067 0.000 0.889 75 L HN 0.320 nan 8.230 nan 0.000 0.433 76 L N -0.695 120.592 121.223 0.107 0.000 2.043 76 L HA -0.285 4.055 4.340 0.000 0.000 0.212 76 L C 2.612 179.552 176.870 0.117 0.000 1.075 76 L CA 0.975 55.876 54.840 0.101 0.000 0.752 76 L CB -0.753 41.346 42.059 0.066 0.000 0.891 76 L HN 0.385 nan 8.230 nan 0.000 0.432 77 L N 0.241 121.548 121.223 0.140 0.000 1.989 77 L HA -0.232 4.108 4.340 0.000 0.000 0.211 77 L C 2.776 179.705 176.870 0.098 0.000 1.071 77 L CA 1.796 56.705 54.840 0.115 0.000 0.749 77 L CB -0.582 41.555 42.059 0.129 0.000 0.890 77 L HN 0.106 nan 8.230 nan 0.000 0.431 78 R N -0.523 120.053 120.500 0.127 0.000 2.083 78 R HA -0.153 4.187 4.340 0.000 0.000 0.237 78 R C 2.056 178.432 176.300 0.128 0.000 1.137 78 R CA 1.490 57.658 56.100 0.114 0.000 0.951 78 R CB -0.544 29.833 30.300 0.129 0.000 0.851 78 R HN 0.454 nan 8.270 nan 0.000 0.434 79 E N 0.038 120.333 120.200 0.158 0.000 2.153 79 E HA -0.125 4.226 4.350 0.000 0.000 0.194 79 E C 1.925 178.636 176.600 0.186 0.000 0.988 79 E CA 1.408 57.938 56.400 0.216 0.000 0.811 79 E CB -0.232 29.620 29.700 0.253 0.000 0.746 79 E HN 0.364 nan 8.360 nan 0.000 0.466 80 T N 1.529 116.148 114.554 0.108 0.000 2.770 80 T HA -0.006 4.344 4.350 0.000 0.000 0.263 80 T C 2.079 176.780 174.700 0.002 0.000 1.039 80 T CA 0.467 62.587 62.100 0.034 0.000 1.142 80 T CB -0.200 68.689 68.868 0.035 0.000 0.868 80 T HN 0.085 nan 8.240 nan 0.000 0.435 81 L N 0.785 122.027 121.223 0.032 0.000 2.450 81 L HA -0.049 4.291 4.340 0.000 0.000 0.224 81 L C 2.435 179.322 176.870 0.029 0.000 1.149 81 L CA 0.952 55.805 54.840 0.021 0.000 0.816 81 L CB -0.470 41.606 42.059 0.027 0.000 0.932 81 L HN 0.231 nan 8.230 nan 0.000 0.449 82 K N -0.088 120.349 120.400 0.062 0.000 2.211 82 K HA -0.121 4.200 4.320 0.000 0.000 0.204 82 K C 1.535 178.158 176.600 0.038 0.000 1.047 82 K CA 1.113 57.458 56.287 0.097 0.000 0.935 82 K CB 0.103 32.737 32.500 0.224 0.000 0.728 82 K HN 0.375 nan 8.250 nan 0.000 0.452 83 L N -1.672 119.513 121.223 -0.063 0.000 3.076 83 L HA 0.246 4.587 4.340 0.000 0.000 0.271 83 L C 0.254 177.065 176.870 -0.099 0.000 1.152 83 L CA -0.381 54.395 54.840 -0.106 0.000 0.996 83 L CB 0.684 42.593 42.059 -0.251 0.000 1.453 83 L HN -0.111 nan 8.230 nan 0.000 0.571 84 A N 0.619 123.384 122.820 -0.091 0.000 2.363 84 A HA 0.230 4.550 4.320 0.000 0.000 0.270 84 A C 1.071 178.640 177.584 -0.026 0.000 1.121 84 A CA -0.170 51.831 52.037 -0.060 0.000 0.800 84 A CB 0.930 19.899 19.000 -0.052 0.000 1.052 84 A HN 0.202 nan 8.150 nan 0.000 0.493 85 K N 0.972 121.361 120.400 -0.017 0.000 2.076 85 K HA 0.003 4.324 4.320 0.000 0.000 0.204 85 K C -0.101 176.501 176.600 0.003 0.000 1.051 85 K CA 1.573 57.857 56.287 -0.005 0.000 0.949 85 K CB 0.112 32.609 32.500 -0.004 0.000 0.726 85 K HN 0.703 nan 8.250 nan 0.000 0.443 86 T N 0.442 115.002 114.554 0.010 0.000 2.893 86 T HA 0.468 4.819 4.350 0.000 0.000 0.293 86 T C -1.427 173.292 174.700 0.031 0.000 1.027 86 T CA -0.804 61.309 62.100 0.021 0.000 0.988 86 T CB 2.409 71.294 68.868 0.029 0.000 1.043 86 T HN -0.180 nan 8.240 nan 0.000 0.461 87 V N 3.330 123.265 119.914 0.036 0.000 2.577 87 V HA 0.424 4.544 4.120 0.000 0.000 0.303 87 V C -0.596 175.548 176.094 0.083 0.000 1.042 87 V CA -0.826 61.506 62.300 0.054 0.000 0.872 87 V CB 1.755 33.602 31.823 0.039 0.000 0.998 87 V HN 0.750 nan 8.190 nan 0.000 0.423 88 L N 5.255 126.553 121.223 0.125 0.000 2.315 88 L HA 0.431 4.772 4.340 0.000 0.000 0.278 88 L C -0.018 177.097 176.870 0.409 0.000 1.088 88 L CA -0.382 54.584 54.840 0.210 0.000 0.899 88 L CB 1.373 43.466 42.059 0.056 0.000 1.277 88 L HN 0.491 nan 8.230 nan 0.000 0.431 89 V N 4.295 124.379 119.914 0.284 0.000 2.508 89 V HA 0.113 4.233 4.120 0.000 0.000 0.281 89 V C -0.827 175.362 176.094 0.157 0.000 1.041 89 V CA -0.097 62.316 62.300 0.188 0.000 1.016 89 V CB 1.074 32.931 31.823 0.057 0.000 0.984 89 V HN 0.509 nan 8.190 nan 0.000 0.478 90 Y N 7.136 127.311 120.300 -0.208 0.000 2.331 90 Y HA 0.493 5.044 4.550 0.000 0.000 0.338 90 Y C 0.373 176.021 175.900 -0.419 0.000 0.976 90 Y CA -0.790 56.960 58.100 -0.584 0.000 1.137 90 Y CB 0.835 38.768 38.460 -0.878 0.000 1.172 90 Y HN 0.700 nan 8.280 nan 0.000 0.478 91 R N 7.069 127.029 120.500 -0.900 0.000 2.291 91 R HA 0.162 4.502 4.340 0.000 0.000 0.333 91 R C 0.271 176.033 176.300 -0.898 0.000 1.082 91 R CA 0.148 55.826 56.100 -0.704 0.000 0.948 91 R CB 0.212 30.192 30.300 -0.533 0.000 1.009 91 R HN 1.072 nan 8.270 nan 0.000 0.460 92 L N 3.151 124.042 121.223 -0.553 0.000 2.005 92 L HA -0.196 4.144 4.340 0.000 0.000 0.207 92 L C 1.140 177.838 176.870 -0.287 0.000 1.072 92 L CA 1.372 55.986 54.840 -0.378 0.000 0.744 92 L CB -0.496 41.308 42.059 -0.425 0.000 0.895 92 L HN 0.687 nan 8.230 nan 0.000 0.433 93 N N -1.251 117.297 118.700 -0.254 0.000 2.452 93 N HA 0.265 5.006 4.740 0.000 0.000 0.296 93 N C -0.404 175.000 175.510 -0.177 0.000 1.304 93 N CA -0.471 52.474 53.050 -0.174 0.000 0.956 93 N CB 0.372 38.779 38.487 -0.133 0.000 1.106 93 N HN -0.014 nan 8.380 nan 0.000 0.555 94 D N -4.274 116.053 120.400 -0.122 0.000 2.992 94 D HA 0.660 5.301 4.640 0.000 0.000 0.349 94 D C -1.315 174.949 176.300 -0.060 0.000 1.393 94 D CA 0.136 54.074 54.000 -0.104 0.000 0.887 94 D CB 1.138 41.882 40.800 -0.094 0.000 1.447 94 D HN 0.913 nan 8.370 nan 0.000 0.524 95 G N -0.380 108.396 108.800 -0.039 0.000 2.356 95 G HA2 0.382 4.342 3.960 0.000 0.000 0.294 95 G HA3 0.382 4.342 3.960 0.000 0.000 0.294 95 G C -1.210 173.690 174.900 0.001 0.000 1.423 95 G CA -0.728 44.364 45.100 -0.012 0.000 0.806 95 G HN 0.364 nan 8.290 nan 0.000 0.527 96 I N 0.628 121.205 120.570 0.011 0.000 2.692 96 I HA 0.134 4.304 4.170 0.000 0.000 0.284 96 I C 0.656 176.794 176.117 0.035 0.000 1.159 96 I CA 0.268 61.577 61.300 0.016 0.000 1.423 96 I CB 0.729 38.738 38.000 0.016 0.000 1.380 96 I HN 0.360 nan 8.210 nan 0.000 0.580 97 K N 4.932 125.348 120.400 0.027 0.000 2.276 97 K HA 0.480 4.800 4.320 0.000 0.000 0.285 97 K C 0.048 176.682 176.600 0.056 0.000 1.062 97 K CA -0.502 55.813 56.287 0.047 0.000 0.918 97 K CB 1.100 33.604 32.500 0.006 0.000 1.055 97 K HN 0.726 nan 8.250 nan 0.000 0.477 98 A N 3.122 125.999 122.820 0.095 0.000 2.531 98 A HA 0.159 4.479 4.320 0.000 0.000 0.236 98 A C 0.074 177.686 177.584 0.047 0.000 1.062 98 A CA 0.388 52.468 52.037 0.072 0.000 0.760 98 A CB 0.100 19.153 19.000 0.090 0.000 0.995 98 A HN 0.718 nan 8.150 nan 0.000 0.501 99 T N -0.080 114.492 114.554 0.029 0.000 2.831 99 T HA 0.887 5.237 4.350 0.000 0.000 0.287 99 T C -0.399 174.311 174.700 0.018 0.000 1.070 99 T CA 0.181 62.291 62.100 0.016 0.000 1.010 99 T CB 1.928 70.802 68.868 0.011 0.000 1.264 99 T HN 2.160 nan 8.240 nan 0.000 0.532 100 A N 0.403 123.233 122.820 0.017 0.000 2.574 100 A HA 0.581 4.902 4.320 0.000 0.000 0.298 100 A C -1.069 176.533 177.584 0.031 0.000 0.987 100 A CA -0.871 51.180 52.037 0.023 0.000 0.678 100 A CB 0.478 19.494 19.000 0.027 0.000 1.296 100 A HN 0.638 nan 8.150 nan 0.000 0.420 101 T N 2.213 116.786 114.554 0.033 0.000 2.756 101 T HA 0.529 4.879 4.350 0.000 0.000 0.290 101 T C -0.024 174.705 174.700 0.049 0.000 0.985 101 T CA -0.140 61.984 62.100 0.041 0.000 0.955 101 T CB 0.485 69.371 68.868 0.031 0.000 0.930 101 T HN 0.545 nan 8.240 nan 0.000 0.451 102 L N 3.052 124.317 121.223 0.069 0.000 2.395 102 L HA 0.478 4.818 4.340 0.000 0.000 0.269 102 L C 1.506 178.409 176.870 0.055 0.000 1.133 102 L CA -0.013 54.872 54.840 0.075 0.000 0.812 102 L CB 0.480 42.609 42.059 0.118 0.000 1.125 102 L HN 0.915 nan 8.230 nan 0.000 0.452 103 A N 3.005 125.851 122.820 0.044 0.000 4.797 103 A HA -0.345 3.975 4.320 0.000 0.000 0.360 103 A C 0.730 178.330 177.584 0.027 0.000 1.577 103 A CA 2.431 54.487 52.037 0.031 0.000 0.755 103 A CB -1.908 17.108 19.000 0.027 0.000 1.437 103 A HN 0.674 nan 8.150 nan 0.000 0.416 104 T N 0.340 114.909 114.554 0.026 0.000 2.892 104 T HA 0.520 4.870 4.350 0.000 0.000 0.311 104 T C -0.935 173.781 174.700 0.026 0.000 1.033 104 T CA 0.499 62.613 62.100 0.022 0.000 0.991 104 T CB 0.998 69.875 68.868 0.015 0.000 0.981 104 T HN 0.637 nan 8.240 nan 0.000 0.457 105 D N 1.415 121.832 120.400 0.028 0.000 2.802 105 D HA -0.113 4.528 4.640 0.000 0.000 0.229 105 D C -0.303 176.022 176.300 0.043 0.000 1.203 105 D CA 0.580 54.599 54.000 0.031 0.000 0.712 105 D CB -0.874 39.940 40.800 0.024 0.000 0.973 105 D HN 0.353 nan 8.370 nan 0.000 0.407 106 V N 0.833 120.782 119.914 0.058 0.000 2.384 106 V HA 0.142 4.262 4.120 0.000 0.000 0.257 106 V C 0.458 176.616 176.094 0.106 0.000 0.969 106 V CA -0.851 61.503 62.300 0.090 0.000 0.910 106 V CB 1.409 33.294 31.823 0.102 0.000 1.150 106 V HN 0.161 nan 8.190 nan 0.000 0.481 107 V N 3.120 123.080 119.914 0.077 0.000 2.506 107 V HA -0.005 4.115 4.120 0.000 0.000 0.296 107 V C 0.395 176.519 176.094 0.051 0.000 1.004 107 V CA 0.577 62.909 62.300 0.054 0.000 1.150 107 V CB 0.734 32.577 31.823 0.033 0.000 0.911 107 V HN 0.481 nan 8.190 nan 0.000 0.476 108 V N 5.569 125.498 119.914 0.025 0.000 2.334 108 V HA 0.475 4.595 4.120 0.000 0.000 0.281 108 V C 0.369 176.418 176.094 -0.075 0.000 1.016 108 V CA -0.317 61.946 62.300 -0.062 0.000 0.832 108 V CB 1.778 33.585 31.823 -0.027 0.000 0.999 108 V HN 1.015 nan 8.190 nan 0.000 0.439 109 T N 2.408 116.894 114.554 -0.114 0.000 2.888 109 T HA 0.832 5.182 4.350 0.000 0.000 0.284 109 T C 0.126 174.785 174.700 -0.069 0.000 1.017 109 T CA -0.330 61.731 62.100 -0.066 0.000 1.022 109 T CB 1.873 70.708 68.868 -0.056 0.000 1.013 109 T HN 0.910 nan 8.240 nan 0.000 0.465 110 A N 2.226 125.059 122.820 0.023 0.000 2.466 110 A HA 0.316 4.636 4.320 0.000 0.000 0.238 110 A C 1.515 179.084 177.584 -0.026 0.000 1.074 110 A CA -0.252 51.869 52.037 0.140 0.000 0.774 110 A CB 0.034 19.246 19.000 0.353 0.000 1.015 110 A HN 1.114 nan 8.150 nan 0.000 0.498 111 K N 0.107 120.438 120.400 -0.114 0.000 2.001 111 K HA -0.076 4.245 4.320 0.000 0.000 0.208 111 K C -0.373 175.753 176.600 -0.792 0.000 1.048 111 K CA 1.193 57.156 56.287 -0.540 0.000 0.932 111 K CB -0.219 31.816 32.500 -0.774 0.000 0.715 111 K HN 0.698 nan 8.250 nan 0.000 0.437 112 Y N -0.630 119.158 120.300 -0.853 0.000 2.596 112 Y HA 0.486 5.036 4.550 0.000 0.000 0.326 112 Y C 0.679 176.332 175.900 -0.412 0.000 1.167 112 Y CA -1.083 56.548 58.100 -0.782 0.000 1.246 112 Y CB 0.928 38.635 38.460 -1.256 0.000 1.347 112 Y HN 0.023 nan 8.280 nan 0.000 0.515 113 G N -0.764 108.003 108.800 -0.055 0.000 2.367 113 G HA2 0.551 4.511 3.960 0.000 0.000 0.314 113 G HA3 0.551 4.511 3.960 0.000 0.000 0.314 113 G C -0.407 174.557 174.900 0.107 0.000 1.130 113 G CA -0.056 45.062 45.100 0.030 0.000 0.864 113 G HN 1.014 nan 8.290 nan 0.000 0.486 114 G N 0.474 109.371 108.800 0.161 0.000 2.321 114 G HA2 0.208 4.168 3.960 0.000 0.000 0.339 114 G HA3 0.208 4.168 3.960 0.000 0.000 0.339 114 G C 0.691 175.699 174.900 0.181 0.000 1.518 114 G CA -0.249 44.951 45.100 0.166 0.000 0.994 114 G HN 1.354 nan 8.290 nan 0.000 0.668 115 I N -0.832 119.799 120.570 0.101 0.000 2.800 115 I HA -0.057 4.113 4.170 0.000 0.000 0.266 115 I C 1.925 178.071 176.117 0.049 0.000 1.249 115 I CA 1.042 62.380 61.300 0.063 0.000 1.458 115 I CB -0.537 37.479 38.000 0.027 0.000 1.093 115 I HN 0.229 nan 8.210 nan 0.000 0.466 116 V N 2.334 122.295 119.914 0.078 0.000 2.626 116 V HA -0.110 4.011 4.120 0.000 0.000 0.252 116 V C 2.763 178.756 176.094 -0.168 0.000 1.067 116 V CA 1.867 64.120 62.300 -0.079 0.000 1.081 116 V CB -1.214 30.509 31.823 -0.167 0.000 0.686 116 V HN 0.676 nan 8.190 nan 0.000 0.468 117 G N 0.538 109.369 108.800 0.052 0.000 2.471 117 G HA2 -0.204 3.757 3.960 0.000 0.000 0.219 117 G HA3 -0.204 3.757 3.960 0.000 0.000 0.219 117 G C 1.222 176.132 174.900 0.016 0.000 1.125 117 G CA 0.504 45.651 45.100 0.079 0.000 0.775 117 G HN 0.564 nan 8.290 nan 0.000 0.548 118 N N 0.792 119.499 118.700 0.011 0.000 2.521 118 N HA -0.005 4.735 4.740 0.000 0.000 0.188 118 N C 1.574 177.069 175.510 -0.026 0.000 1.146 118 N CA 0.521 53.572 53.050 0.001 0.000 0.893 118 N CB 0.335 38.827 38.487 0.008 0.000 0.975 118 N HN 0.195 nan 8.380 nan 0.000 0.451 119 S N 0.086 115.750 115.700 -0.060 0.000 2.540 119 S HA 0.279 4.750 4.470 0.000 0.000 0.218 119 S C 0.849 175.407 174.600 -0.071 0.000 0.977 119 S CA -0.337 57.821 58.200 -0.069 0.000 0.918 119 S CB 0.815 63.959 63.200 -0.093 0.000 0.806 119 S HN 0.183 nan 8.310 nan 0.000 0.496 120 I N 2.291 122.819 120.570 -0.069 0.000 2.474 120 I HA 0.274 4.444 4.170 0.000 0.000 0.287 120 I C 0.336 176.457 176.117 0.007 0.000 1.048 120 I CA 0.162 61.436 61.300 -0.043 0.000 1.383 120 I CB 1.304 39.288 38.000 -0.025 0.000 1.412 120 I HN -0.021 nan 8.210 nan 0.000 0.531 121 T N 6.691 121.274 114.554 0.050 0.000 3.237 121 T HA 0.518 4.869 4.350 0.000 0.000 0.319 121 T C -0.962 173.835 174.700 0.162 0.000 1.037 121 T CA -0.477 61.666 62.100 0.072 0.000 1.048 121 T CB 0.595 69.472 68.868 0.016 0.000 1.081 121 T HN 0.211 nan 8.240 nan 0.000 0.455 122 I N 4.745 125.398 120.570 0.138 0.000 2.331 122 I HA 0.490 4.661 4.170 0.000 0.000 0.292 122 I C 0.215 176.429 176.117 0.162 0.000 0.998 122 I CA -0.258 61.152 61.300 0.183 0.000 1.267 122 I CB 1.535 39.649 38.000 0.191 0.000 1.386 122 I HN 0.510 nan 8.210 nan 0.000 0.476 123 K N 6.734 127.261 120.400 0.211 0.000 2.507 123 K HA 0.554 4.874 4.320 0.000 0.000 0.253 123 K C -1.630 175.047 176.600 0.128 0.000 0.969 123 K CA -0.549 55.830 56.287 0.153 0.000 0.908 123 K CB 1.712 34.318 32.500 0.178 0.000 1.127 123 K HN 0.460 nan 8.250 nan 0.000 0.437 124 V N 4.494 124.457 119.914 0.081 0.000 2.370 124 V HA 0.356 4.476 4.120 0.000 0.000 0.279 124 V C -1.054 175.063 176.094 0.038 0.000 1.029 124 V CA -0.132 62.200 62.300 0.054 0.000 0.870 124 V CB 1.249 33.094 31.823 0.038 0.000 0.984 124 V HN 0.872 nan 8.190 nan 0.000 0.451 125 D N 3.821 124.240 120.400 0.032 0.000 2.650 125 D HA 0.443 5.083 4.640 0.000 0.000 0.255 125 D C -0.677 175.630 176.300 0.011 0.000 1.135 125 D CA -0.449 53.565 54.000 0.023 0.000 1.099 125 D CB 1.188 42.005 40.800 0.029 0.000 1.273 125 D HN 0.712 nan 8.370 nan 0.000 0.628 126 E N 0.240 120.446 120.200 0.009 0.000 2.204 126 E HA 0.188 4.538 4.350 0.000 0.000 0.276 126 E C -0.579 176.022 176.600 0.002 0.000 0.974 126 E CA -0.462 55.940 56.400 0.003 0.000 0.815 126 E CB 1.086 30.788 29.700 0.002 0.000 1.119 126 E HN 0.290 nan 8.360 nan 0.000 0.393 127 N N 2.462 121.161 118.700 -0.002 0.000 2.497 127 N HA -0.021 4.719 4.740 0.000 0.000 0.268 127 N C 1.214 176.724 175.510 -0.001 0.000 1.171 127 N CA -0.250 52.798 53.050 -0.002 0.000 0.948 127 N CB 0.935 39.418 38.487 -0.007 0.000 1.069 127 N HN 0.361 nan 8.380 nan 0.000 0.460 128 V N 1.715 121.630 119.914 0.001 0.000 2.788 128 V HA -0.033 4.087 4.120 0.000 0.000 0.251 128 V C 1.295 177.389 176.094 0.000 0.000 1.068 128 V CA 0.917 63.218 62.300 0.002 0.000 1.090 128 V CB -0.065 31.760 31.823 0.003 0.000 0.710 128 V HN 0.484 nan 8.190 nan 0.000 0.467 129 V N 1.338 121.251 119.914 -0.001 0.000 3.577 129 V HA 0.362 4.482 4.120 0.000 0.000 0.294 129 V C 0.202 176.295 176.094 -0.003 0.000 1.317 129 V CA 0.956 63.255 62.300 -0.001 0.000 1.169 129 V CB -1.060 30.762 31.823 -0.002 0.000 1.011 129 V HN 0.743 nan 8.190 nan 0.000 0.426 130 D N -1.085 119.313 120.400 -0.003 0.000 2.676 130 D HA -0.024 4.616 4.640 0.000 0.000 0.170 130 D C 0.865 177.162 176.300 -0.005 0.000 1.202 130 D CA 0.210 54.207 54.000 -0.004 0.000 1.364 130 D CB 0.484 41.281 40.800 -0.006 0.000 1.411 130 D HN -0.111 nan 8.370 nan 0.000 0.664 131 S N 0.951 116.649 115.700 -0.003 0.000 2.488 131 S HA -0.182 4.288 4.470 0.000 0.000 0.246 131 S C 1.796 176.393 174.600 -0.005 0.000 0.992 131 S CA 2.053 60.251 58.200 -0.003 0.000 0.963 131 S CB 0.026 63.225 63.200 -0.002 0.000 0.754 131 S HN 0.527 nan 8.310 nan 0.000 0.519 132 S N -0.437 115.259 115.700 -0.006 0.000 2.489 132 S HA 0.190 4.660 4.470 0.000 0.000 0.228 132 S C 0.595 175.188 174.600 -0.011 0.000 0.995 132 S CA -0.085 58.110 58.200 -0.008 0.000 0.934 132 S CB -0.004 63.191 63.200 -0.008 0.000 0.771 132 S HN 0.438 nan 8.310 nan 0.000 0.522 133 K N 0.466 120.859 120.400 -0.012 0.000 2.211 133 K HA 0.624 4.944 4.320 0.000 0.000 0.237 133 K C -1.099 175.491 176.600 -0.016 0.000 1.002 133 K CA -0.879 55.398 56.287 -0.017 0.000 0.885 133 K CB 0.938 33.428 32.500 -0.018 0.000 1.136 133 K HN -0.047 nan 8.250 nan 0.000 0.448 134 K N 0.477 120.863 120.400 -0.022 0.000 2.281 134 K HA 0.290 4.610 4.320 0.000 0.000 0.242 134 K C -1.301 175.287 176.600 -0.020 0.000 0.971 134 K CA -0.701 55.575 56.287 -0.019 0.000 0.834 134 K CB 1.120 33.607 32.500 -0.023 0.000 1.181 134 K HN 0.301 nan 8.250 nan 0.000 0.435 135 D N 1.283 121.678 120.400 -0.008 0.000 2.505 135 D HA 0.164 4.805 4.640 0.000 0.000 0.242 135 D C -0.966 175.337 176.300 0.005 0.000 1.136 135 D CA -0.236 53.762 54.000 -0.004 0.000 0.954 135 D CB 0.525 41.330 40.800 0.008 0.000 1.002 135 D HN 0.093 nan 8.370 nan 0.000 0.512 136 V N 2.428 122.333 119.914 -0.015 0.000 2.405 136 V HA 0.293 4.413 4.120 0.000 0.000 0.264 136 V C 0.921 177.026 176.094 0.018 0.000 1.048 136 V CA -0.207 62.094 62.300 0.001 0.000 0.966 136 V CB 0.705 32.489 31.823 -0.065 0.000 1.015 136 V HN 0.490 nan 8.190 nan 0.000 0.477 137 T N 1.529 116.110 114.554 0.046 0.000 2.887 137 T HA 0.616 4.966 4.350 0.000 0.000 0.288 137 T C -0.310 174.385 174.700 -0.009 0.000 1.021 137 T CA -0.577 61.505 62.100 -0.030 0.000 1.000 137 T CB 1.948 70.739 68.868 -0.127 0.000 1.034 137 T HN 0.488 nan 8.240 nan 0.000 0.467 138 T N 3.168 117.654 114.554 -0.113 0.000 2.797 138 T HA 0.579 4.929 4.350 0.000 0.000 0.279 138 T C -1.332 173.203 174.700 -0.274 0.000 0.991 138 T CA -0.324 61.743 62.100 -0.055 0.000 0.979 138 T CB 0.455 69.333 68.868 0.017 0.000 0.943 138 T HN 0.596 nan 8.240 nan 0.000 0.444 139 Y N 1.555 121.797 120.300 -0.095 0.000 2.509 139 Y HA 0.709 5.259 4.550 0.000 0.000 0.341 139 Y C -0.285 175.495 175.900 -0.199 0.000 1.038 139 Y CA -1.526 56.491 58.100 -0.138 0.000 1.089 139 Y CB 1.520 39.928 38.460 -0.086 0.000 1.241 139 Y HN 0.406 nan 8.280 nan 0.000 0.468 140 L N 3.402 124.583 121.223 -0.070 0.000 2.492 140 L HA 0.461 4.801 4.340 0.000 0.000 0.258 140 L C -0.844 175.979 176.870 -0.078 0.000 1.028 140 L CA -0.438 54.306 54.840 -0.160 0.000 0.900 140 L CB 0.058 41.909 42.059 -0.348 0.000 1.191 140 L HN 0.853 nan 8.230 nan 0.000 0.459 141 N N 2.890 121.566 118.700 -0.040 0.000 2.862 141 N HA -0.168 4.573 4.740 0.000 0.000 0.246 141 N C -0.184 175.327 175.510 0.001 0.000 1.111 141 N CA 0.540 53.574 53.050 -0.027 0.000 0.688 141 N CB -0.481 37.987 38.487 -0.031 0.000 1.018 141 N HN 0.685 nan 8.380 nan 0.000 0.556 142 E N -2.044 118.168 120.200 0.020 0.000 3.496 142 E HA -0.172 4.178 4.350 0.000 0.000 0.300 142 E C -0.814 175.891 176.600 0.174 0.000 0.877 142 E CA 1.258 57.674 56.400 0.026 0.000 1.050 142 E CB -0.889 28.794 29.700 -0.027 0.000 1.532 142 E HN 0.445 nan 8.360 nan 0.000 0.447 143 V N -0.595 119.435 119.914 0.193 0.000 2.483 143 V HA 0.790 4.910 4.120 0.000 0.000 0.297 143 V C -0.083 176.005 176.094 -0.010 0.000 1.027 143 V CA -0.293 62.079 62.300 0.120 0.000 0.855 143 V CB 1.561 33.395 31.823 0.018 0.000 0.995 143 V HN 0.333 nan 8.190 nan 0.000 0.424 144 A N 4.789 127.506 122.820 -0.172 0.000 2.531 144 A HA 0.461 4.781 4.320 0.000 0.000 0.236 144 A C 0.827 178.230 177.584 -0.302 0.000 1.062 144 A CA 0.684 52.419 52.037 -0.504 0.000 0.760 144 A CB 0.707 19.426 19.000 -0.468 0.000 0.995 144 A HN 2.026 nan 8.150 nan 0.000 0.501 145 V N -1.647 118.064 119.914 -0.339 0.000 3.392 145 V HA 0.424 4.544 4.120 0.000 0.000 0.285 145 V C -0.249 175.788 176.094 -0.096 0.000 1.582 145 V CA 0.684 62.833 62.300 -0.252 0.000 1.034 145 V CB -0.236 31.218 31.823 -0.615 0.000 0.846 145 V HN 0.873 nan 8.190 nan 0.000 0.431 146 D N 0.462 120.792 120.400 -0.117 0.000 2.726 146 D HA 0.374 5.014 4.640 0.000 0.000 0.203 146 D C -1.177 175.098 176.300 -0.042 0.000 1.297 146 D CA -0.123 53.875 54.000 -0.004 0.000 0.863 146 D CB 1.849 42.720 40.800 0.119 0.000 1.669 146 D HN 0.311 nan 8.370 nan 0.000 0.561 147 K N 2.962 123.345 120.400 -0.030 0.000 2.426 147 K HA 0.529 4.849 4.320 0.000 0.000 0.254 147 K C -1.189 175.403 176.600 -0.013 0.000 0.936 147 K CA -0.561 55.703 56.287 -0.037 0.000 0.801 147 K CB 1.399 33.863 32.500 -0.060 0.000 1.139 147 K HN 0.434 nan 8.250 nan 0.000 0.424 148 Q N 2.427 122.216 119.800 -0.019 0.000 2.340 148 Q HA 0.358 4.699 4.340 0.000 0.000 0.268 148 Q C -1.181 174.792 176.000 -0.045 0.000 1.031 148 Q CA -1.008 54.775 55.803 -0.033 0.000 0.804 148 Q CB 2.745 31.447 28.738 -0.060 0.000 1.286 148 Q HN 0.303 nan 8.270 nan 0.000 0.448 149 V N 3.982 123.874 119.914 -0.036 0.000 2.270 149 V HA 0.254 4.374 4.120 0.000 0.000 0.263 149 V C -0.027 176.042 176.094 -0.042 0.000 1.066 149 V CA -0.448 61.832 62.300 -0.034 0.000 0.857 149 V CB 0.507 32.317 31.823 -0.021 0.000 1.099 149 V HN 0.561 nan 8.190 nan 0.000 0.476 150 V N 1.869 121.749 119.914 -0.058 0.000 3.019 150 V HA 0.961 5.081 4.120 0.000 0.000 0.317 150 V C 0.878 176.942 176.094 -0.051 0.000 1.094 150 V CA 0.238 62.501 62.300 -0.062 0.000 1.000 150 V CB 1.844 33.608 31.823 -0.098 0.000 1.060 150 V HN 0.517 nan 8.190 nan 0.000 0.443 151 G N 0.110 108.884 108.800 -0.044 0.000 2.641 151 G HA2 0.273 4.233 3.960 0.000 0.000 0.207 151 G HA3 0.273 4.233 3.960 0.000 0.000 0.207 151 G C 0.614 175.492 174.900 -0.037 0.000 1.137 151 G CA 0.879 45.958 45.100 -0.034 0.000 0.824 151 G HN 0.955 nan 8.290 nan 0.000 0.547 152 T N -1.001 113.527 114.554 -0.043 0.000 2.942 152 T HA 0.556 4.906 4.350 0.000 0.000 0.289 152 T C 1.555 176.217 174.700 -0.064 0.000 1.044 152 T CA 0.376 62.451 62.100 -0.042 0.000 1.023 152 T CB 1.633 70.483 68.868 -0.029 0.000 1.123 152 T HN 0.201 nan 8.240 nan 0.000 0.512 153 A N 1.894 124.681 122.820 -0.055 0.000 1.972 153 A HA 0.008 4.329 4.320 0.000 0.000 0.219 153 A C 2.474 180.013 177.584 -0.075 0.000 1.169 153 A CA 2.285 54.279 52.037 -0.072 0.000 0.635 153 A CB -1.058 17.925 19.000 -0.030 0.000 0.810 153 A HN 0.782 nan 8.150 nan 0.000 0.446 154 S N -0.177 115.496 115.700 -0.044 0.000 2.399 154 S HA -0.143 4.327 4.470 0.000 0.000 0.231 154 S C 1.530 176.103 174.600 -0.045 0.000 1.022 154 S CA 1.301 59.483 58.200 -0.030 0.000 0.983 154 S CB -0.289 62.901 63.200 -0.015 0.000 0.803 154 S HN 0.730 nan 8.310 nan 0.000 0.480 155 E N 0.607 120.770 120.200 -0.063 0.000 2.515 155 E HA 0.006 4.356 4.350 0.000 0.000 0.201 155 E C -0.350 176.188 176.600 -0.103 0.000 1.071 155 E CA 0.164 56.524 56.400 -0.066 0.000 0.880 155 E CB -0.209 29.454 29.700 -0.062 0.000 0.828 155 E HN 0.459 nan 8.360 nan 0.000 0.540 156 L N 2.087 123.210 121.223 -0.167 0.000 2.315 156 L HA 0.238 4.578 4.340 0.000 0.000 0.283 156 L C -0.013 176.809 176.870 -0.080 0.000 1.089 156 L CA -0.190 54.471 54.840 -0.298 0.000 0.833 156 L CB 0.552 42.172 42.059 -0.732 0.000 1.170 156 L HN -0.036 nan 8.230 nan 0.000 0.442 157 I N 2.848 123.420 120.570 0.003 0.000 2.336 157 I HA 0.170 4.340 4.170 0.000 0.000 0.292 157 I C -0.076 176.183 176.117 0.236 0.000 0.991 157 I CA -0.920 60.442 61.300 0.103 0.000 1.227 157 I CB 1.209 39.243 38.000 0.058 0.000 1.366 157 I HN 0.467 nan 8.210 nan 0.000 0.466 158 D N 4.441 124.978 120.400 0.229 0.000 2.506 158 D HA 0.100 4.740 4.640 0.000 0.000 0.234 158 D C 0.286 176.656 176.300 0.117 0.000 1.143 158 D CA 0.488 54.594 54.000 0.177 0.000 0.871 158 D CB 0.668 41.498 40.800 0.050 0.000 1.190 158 D HN 0.633 nan 8.370 nan 0.000 0.459 159 S N 0.603 116.358 115.700 0.092 0.000 2.806 159 S HA 0.336 4.806 4.470 0.000 0.000 0.315 159 S C 0.455 175.036 174.600 -0.032 0.000 1.127 159 S CA -0.960 57.287 58.200 0.079 0.000 0.918 159 S CB 0.884 64.197 63.200 0.189 0.000 1.240 159 S HN 0.408 nan 8.310 nan 0.000 0.552 160 N N -0.460 118.186 118.700 -0.089 0.000 2.485 160 N HA 0.172 4.912 4.740 0.000 0.000 0.199 160 N C -0.460 174.734 175.510 -0.526 0.000 1.236 160 N CA 0.399 53.259 53.050 -0.317 0.000 0.852 160 N CB -0.122 38.150 38.487 -0.358 0.000 1.018 160 N HN 0.509 nan 8.380 nan 0.000 0.457 161 Y N -1.234 119.136 120.300 0.117 0.000 2.619 161 Y HA 0.178 4.728 4.550 0.000 0.000 0.273 161 Y C 0.538 176.492 175.900 0.089 0.000 1.175 161 Y CA -0.486 57.739 58.100 0.208 0.000 1.157 161 Y CB 0.586 39.107 38.460 0.102 0.000 1.329 161 Y HN -0.154 nan 8.280 nan 0.000 0.503 162 V N -2.891 117.050 119.914 0.046 0.000 3.158 162 V HA 0.858 4.978 4.120 0.000 0.000 0.311 162 V C -0.482 175.389 176.094 -0.372 0.000 1.181 162 V CA -1.100 61.071 62.300 -0.215 0.000 1.054 162 V CB 1.999 33.558 31.823 -0.441 0.000 1.085 162 V HN -0.138 nan 8.190 nan 0.000 0.446 163 S N 1.054 116.461 115.700 -0.488 0.000 2.775 163 S HA 0.690 5.160 4.470 0.000 0.000 0.277 163 S C -1.071 173.312 174.600 -0.362 0.000 1.156 163 S CA -0.245 57.750 58.200 -0.342 0.000 1.081 163 S CB 0.599 63.690 63.200 -0.181 0.000 1.054 163 S HN 0.555 nan 8.310 nan 0.000 0.482 164 F N 2.294 122.249 119.950 0.009 0.000 2.396 164 F HA 0.420 4.947 4.527 0.000 0.000 0.343 164 F C 0.960 176.763 175.800 0.005 0.000 1.104 164 F CA -0.499 57.508 58.000 0.011 0.000 1.161 164 F CB 0.695 39.703 39.000 0.013 0.000 1.146 164 F HN 0.212 nan 8.300 nan 0.000 0.522 165 K N 1.822 122.322 120.400 0.166 0.000 2.473 165 K HA 0.171 4.491 4.320 0.000 0.000 0.246 165 K C -0.215 176.438 176.600 0.088 0.000 1.011 165 K CA -0.423 55.920 56.287 0.094 0.000 0.984 165 K CB 1.296 33.827 32.500 0.051 0.000 1.250 165 K HN 0.646 nan 8.250 nan 0.000 0.454 166 T N 1.528 116.129 114.554 0.078 0.000 2.799 166 T HA 0.063 4.413 4.350 0.000 0.000 0.296 166 T C 0.173 174.894 174.700 0.035 0.000 0.947 166 T CA 0.370 62.501 62.100 0.051 0.000 1.141 166 T CB 0.571 69.461 68.868 0.036 0.000 0.891 166 T HN 0.486 nan 8.240 nan 0.000 0.533 167 T N 2.762 117.334 114.554 0.030 0.000 2.804 167 T HA 0.446 4.797 4.350 0.000 0.000 0.272 167 T C 1.613 176.322 174.700 0.016 0.000 0.986 167 T CA -0.311 61.802 62.100 0.022 0.000 0.999 167 T CB 1.002 69.883 68.868 0.022 0.000 1.307 167 T HN 0.603 nan 8.240 nan 0.000 0.586 168 S N 0.674 116.382 115.700 0.013 0.000 2.338 168 S HA -0.059 4.412 4.470 0.000 0.000 0.218 168 S C 1.850 176.456 174.600 0.009 0.000 1.032 168 S CA 1.802 60.007 58.200 0.010 0.000 0.999 168 S CB -0.724 62.481 63.200 0.008 0.000 0.905 168 S HN 0.951 nan 8.310 nan 0.000 0.439 169 T N 0.882 115.442 114.554 0.010 0.000 3.584 169 T HA 0.174 4.524 4.350 0.000 0.000 0.252 169 T C 0.238 174.945 174.700 0.012 0.000 1.103 169 T CA -0.167 61.939 62.100 0.010 0.000 0.977 169 T CB -0.549 68.325 68.868 0.010 0.000 1.044 169 T HN -0.011 nan 8.240 nan 0.000 0.589 170 S N 2.623 118.330 115.700 0.012 0.000 2.465 170 S HA 0.221 4.691 4.470 0.000 0.000 0.280 170 S C 0.057 174.661 174.600 0.007 0.000 1.232 170 S CA -0.284 57.924 58.200 0.013 0.000 1.066 170 S CB 0.277 63.485 63.200 0.013 0.000 0.929 170 S HN 0.464 nan 8.310 nan 0.000 0.494 171 E N 2.644 122.849 120.200 0.008 0.000 2.265 171 E HA 0.187 4.537 4.350 0.000 0.000 0.262 171 E C -1.009 175.594 176.600 0.004 0.000 0.889 171 E CA -0.400 56.002 56.400 0.004 0.000 0.789 171 E CB 1.664 31.367 29.700 0.005 0.000 1.221 171 E HN 0.508 nan 8.360 nan 0.000 0.414 172 L N 3.703 124.924 121.223 -0.004 0.000 2.401 172 L HA 0.091 4.431 4.340 0.000 0.000 0.283 172 L C -0.060 176.810 176.870 -0.000 0.000 1.151 172 L CA -0.044 54.793 54.840 -0.005 0.000 0.942 172 L CB 0.134 42.179 42.059 -0.023 0.000 1.283 172 L HN 0.283 nan 8.230 nan 0.000 0.442 173 Q N 1.907 121.711 119.800 0.007 0.000 2.259 173 Q HA 0.187 4.527 4.340 0.000 0.000 0.246 173 Q C -0.351 175.655 176.000 0.011 0.000 0.920 173 Q CA -0.404 55.404 55.803 0.008 0.000 0.895 173 Q CB 1.470 30.214 28.738 0.010 0.000 1.220 173 Q HN 0.505 nan 8.270 nan 0.000 0.439 174 Q N 0.475 120.281 119.800 0.010 0.000 2.361 174 Q HA 0.348 4.689 4.340 0.000 0.000 0.276 174 Q C -0.869 175.141 176.000 0.016 0.000 1.022 174 Q CA 0.142 55.952 55.803 0.013 0.000 0.898 174 Q CB 1.045 29.788 28.738 0.010 0.000 1.246 174 Q HN 0.342 nan 8.270 nan 0.000 0.410 175 S N 1.578 117.292 115.700 0.022 0.000 2.538 175 S HA 0.408 4.878 4.470 0.000 0.000 0.288 175 S C 0.348 174.959 174.600 0.019 0.000 1.108 175 S CA -0.176 58.037 58.200 0.022 0.000 0.971 175 S CB 1.168 64.386 63.200 0.031 0.000 1.041 175 S HN 0.832 nan 8.310 nan 0.000 0.483 176 S N 2.840 118.545 115.700 0.008 0.000 2.428 176 S HA 0.330 4.800 4.470 0.000 0.000 0.230 176 S C 1.007 175.598 174.600 -0.015 0.000 1.014 176 S CA 0.446 58.643 58.200 -0.004 0.000 0.957 176 S CB -0.262 62.931 63.200 -0.012 0.000 0.784 176 S HN 1.757 nan 8.310 nan 0.000 0.499 177 G N 0.550 109.346 108.800 -0.006 0.000 2.225 177 G HA2 0.285 4.246 3.960 0.000 0.000 0.184 177 G HA3 0.285 4.246 3.960 0.000 0.000 0.184 177 G C -0.712 174.185 174.900 -0.006 0.000 2.549 177 G CA -0.359 44.731 45.100 -0.016 0.000 0.925 177 G HN 0.364 nan 8.290 nan 0.000 0.550 178 T N 0.597 115.163 114.554 0.019 0.000 2.744 178 T HA 0.660 5.010 4.350 0.000 0.000 0.291 178 T C 0.588 175.303 174.700 0.025 0.000 0.957 178 T CA 0.409 62.522 62.100 0.021 0.000 1.002 178 T CB 1.211 70.100 68.868 0.034 0.000 0.919 178 T HN 0.951 nan 8.240 nan 0.000 0.468 179 T N 5.115 119.676 114.554 0.011 0.000 2.907 179 T HA 0.586 4.937 4.350 0.000 0.000 0.284 179 T C -0.048 174.661 174.700 0.015 0.000 1.004 179 T CA -0.836 61.270 62.100 0.010 0.000 1.063 179 T CB 0.291 69.154 68.868 -0.007 0.000 0.992 179 T HN 0.447 nan 8.240 nan 0.000 0.483 180 L N 4.156 125.390 121.223 0.018 0.000 2.453 180 L HA 0.709 5.049 4.340 0.000 0.000 0.261 180 L C 0.336 177.217 176.870 0.018 0.000 1.179 180 L CA 0.130 54.983 54.840 0.022 0.000 0.813 180 L CB 1.073 43.150 42.059 0.030 0.000 1.110 180 L HN 0.533 nan 8.230 nan 0.000 0.466 181 V N -0.349 119.578 119.914 0.022 0.000 3.204 181 V HA 0.744 4.864 4.120 0.000 0.000 0.298 181 V C 0.256 176.364 176.094 0.023 0.000 1.328 181 V CA 0.343 62.654 62.300 0.019 0.000 1.035 181 V CB 1.947 33.778 31.823 0.012 0.000 1.095 181 V HN 0.837 nan 8.190 nan 0.000 0.442 182 G N 2.880 111.693 108.800 0.022 0.000 2.184 182 G HA2 -0.039 3.922 3.960 0.000 0.000 0.206 182 G HA3 -0.039 3.922 3.960 0.000 0.000 0.206 182 G C 0.620 175.539 174.900 0.031 0.000 0.995 182 G CA 0.124 45.238 45.100 0.022 0.000 0.651 182 G HN 1.917 nan 8.290 nan 0.000 0.511 183 G N 0.608 109.434 108.800 0.043 0.000 2.378 183 G HA2 0.651 4.611 3.960 0.000 0.000 0.255 183 G HA3 0.651 4.611 3.960 0.000 0.000 0.255 183 G C 0.273 175.200 174.900 0.045 0.000 1.270 183 G CA 1.286 46.423 45.100 0.061 0.000 0.876 183 G HN 1.575 nan 8.290 nan 0.000 0.521 184 T N -0.630 113.950 114.554 0.043 0.000 2.889 184 T HA 0.571 4.921 4.350 0.000 0.000 0.315 184 T C -1.689 173.023 174.700 0.020 0.000 1.291 184 T CA -1.091 61.024 62.100 0.025 0.000 1.028 184 T CB 2.558 71.434 68.868 0.013 0.000 1.235 184 T HN 0.447 nan 8.240 nan 0.000 0.491 185 D N 2.152 122.555 120.400 0.005 0.000 2.492 185 D HA 0.233 4.873 4.640 0.000 0.000 0.248 185 D C -0.103 176.184 176.300 -0.021 0.000 1.101 185 D CA -0.644 53.349 54.000 -0.011 0.000 0.840 185 D CB 1.688 42.475 40.800 -0.021 0.000 1.209 185 D HN 0.799 nan 8.370 nan 0.000 0.524 186 Q N 1.277 121.062 119.800 -0.026 0.000 2.314 186 Q HA 0.299 4.639 4.340 0.000 0.000 0.258 186 Q C -2.275 173.705 176.000 -0.034 0.000 0.954 186 Q CA -1.468 54.319 55.803 -0.026 0.000 0.890 186 Q CB 0.532 29.256 28.738 -0.023 0.000 1.210 186 Q HN 0.205 nan 8.270 nan 0.000 0.410 187 P HA -0.077 nan 4.420 nan 0.000 0.267 187 P C -0.252 177.031 177.300 -0.028 0.000 1.201 187 P CA -0.151 62.933 63.100 -0.027 0.000 0.775 187 P CB 0.445 32.135 31.700 -0.017 0.000 0.854 188 V N 1.811 121.707 119.914 -0.029 0.000 2.479 188 V HA 0.118 4.238 4.120 0.000 0.000 0.281 188 V C 1.340 177.451 176.094 0.029 0.000 1.031 188 V CA 0.273 62.559 62.300 -0.023 0.000 1.038 188 V CB 0.057 31.865 31.823 -0.025 0.000 0.981 188 V HN 0.755 nan 8.190 nan 0.000 0.478 189 T N 2.702 117.277 114.554 0.034 0.000 2.902 189 T HA 0.229 4.579 4.350 0.000 0.000 0.283 189 T C 1.103 175.884 174.700 0.134 0.000 1.009 189 T CA -0.424 61.713 62.100 0.062 0.000 1.051 189 T CB 0.627 69.518 68.868 0.039 0.000 0.999 189 T HN 0.742 nan 8.240 nan 0.000 0.474 190 N N 2.024 120.799 118.700 0.124 0.000 2.430 190 N HA -0.085 4.655 4.740 0.000 0.000 0.186 190 N C 1.639 177.265 175.510 0.194 0.000 1.032 190 N CA 0.542 53.690 53.050 0.164 0.000 0.893 190 N CB -0.157 38.371 38.487 0.067 0.000 0.957 190 N HN 0.550 nan 8.380 nan 0.000 0.442 191 L N 0.799 122.102 121.223 0.133 0.000 2.093 191 L HA -0.163 4.178 4.340 0.000 0.000 0.208 191 L C 1.619 178.570 176.870 0.136 0.000 1.085 191 L CA 1.134 56.044 54.840 0.117 0.000 0.755 191 L CB -0.179 41.924 42.059 0.074 0.000 0.904 191 L HN 0.086 nan 8.230 nan 0.000 0.435 192 D N -0.967 119.502 120.400 0.115 0.000 2.123 192 D HA -0.239 4.401 4.640 0.000 0.000 0.196 192 D C 2.009 178.373 176.300 0.106 0.000 0.992 192 D CA 1.532 55.575 54.000 0.072 0.000 0.833 192 D CB -0.295 40.479 40.800 -0.043 0.000 0.954 192 D HN 0.335 nan 8.370 nan 0.000 0.455 193 Y N 0.940 121.313 120.300 0.121 0.000 2.333 193 Y HA -0.138 4.412 4.550 0.000 0.000 0.290 193 Y C 2.619 178.692 175.900 0.288 0.000 1.144 193 Y CA 1.182 59.408 58.100 0.210 0.000 1.228 193 Y CB -0.339 38.200 38.460 0.131 0.000 0.985 193 Y HN -0.045 nan 8.280 nan 0.000 0.542 194 T N -0.949 113.795 114.554 0.318 0.000 2.770 194 T HA -0.164 4.187 4.350 0.000 0.000 0.263 194 T C 1.855 176.606 174.700 0.085 0.000 1.039 194 T CA 1.059 63.271 62.100 0.188 0.000 1.142 194 T CB -0.157 68.795 68.868 0.140 0.000 0.868 194 T HN 0.181 nan 8.240 nan 0.000 0.435 195 Q N 0.341 120.199 119.800 0.097 0.000 2.181 195 Q HA -0.035 4.305 4.340 0.000 0.000 0.205 195 Q C 1.932 177.875 176.000 -0.097 0.000 0.980 195 Q CA 1.138 56.973 55.803 0.054 0.000 0.862 195 Q CB -0.556 28.262 28.738 0.134 0.000 0.905 195 Q HN 0.683 nan 8.270 nan 0.000 0.429 196 F N 0.332 120.066 119.950 -0.361 0.000 2.102 196 F HA -0.192 4.335 4.527 0.000 0.000 0.298 196 F C 1.825 177.289 175.800 -0.559 0.000 1.105 196 F CA 0.995 58.425 58.000 -0.949 0.000 1.239 196 F CB -0.077 38.571 39.000 -0.587 0.000 0.991 196 F HN -0.006 nan 8.300 nan 0.000 0.474 197 L N -0.016 120.833 121.223 -0.624 0.000 2.201 197 L HA -0.173 4.167 4.340 0.000 0.000 0.212 197 L C 2.213 178.713 176.870 -0.616 0.000 1.105 197 L CA 0.575 54.825 54.840 -0.984 0.000 0.775 197 L CB -0.635 40.928 42.059 -0.827 0.000 0.913 197 L HN 0.141 nan 8.230 nan 0.000 0.440 198 V N -1.436 118.301 119.914 -0.294 0.000 2.379 198 V HA -0.176 3.944 4.120 0.000 0.000 0.245 198 V C 2.422 178.490 176.094 -0.042 0.000 1.044 198 V CA 1.761 64.006 62.300 -0.092 0.000 1.036 198 V CB -0.205 31.601 31.823 -0.028 0.000 0.664 198 V HN 0.335 nan 8.190 nan 0.000 0.453 199 S N 0.510 116.154 115.700 -0.092 0.000 2.428 199 S HA -0.002 4.468 4.470 0.000 0.000 0.230 199 S C 2.166 176.893 174.600 0.212 0.000 1.014 199 S CA 1.027 59.277 58.200 0.084 0.000 0.957 199 S CB -0.321 62.937 63.200 0.096 0.000 0.784 199 S HN 0.613 nan 8.310 nan 0.000 0.499 200 A N 1.813 124.643 122.820 0.016 0.000 2.070 200 A HA -0.137 4.183 4.320 0.000 0.000 0.220 200 A C 1.916 179.686 177.584 0.310 0.000 1.159 200 A CA 1.108 53.205 52.037 0.101 0.000 0.656 200 A CB -0.404 18.393 19.000 -0.338 0.000 0.800 200 A HN 0.549 nan 8.150 nan 0.000 0.453 201 E N -0.671 119.672 120.200 0.239 0.000 2.204 201 E HA -0.096 4.254 4.350 0.000 0.000 0.194 201 E C 1.545 178.224 176.600 0.132 0.000 0.989 201 E CA 0.755 57.289 56.400 0.225 0.000 0.824 201 E CB -0.197 29.608 29.700 0.176 0.000 0.756 201 E HN 0.585 nan 8.360 nan 0.000 0.477 202 G N 1.006 109.867 108.800 0.102 0.000 3.518 202 G HA2 0.015 3.975 3.960 0.000 0.000 0.273 202 G HA3 0.015 3.975 3.960 0.000 0.000 0.273 202 G C 0.042 174.894 174.900 -0.079 0.000 1.199 202 G CA -0.185 44.926 45.100 0.019 0.000 0.899 202 G HN -0.069 nan 8.290 nan 0.000 0.533 203 E N -0.014 120.166 120.200 -0.033 0.000 2.288 203 E HA 0.275 4.626 4.350 0.000 0.000 0.268 203 E C -1.239 175.376 176.600 0.025 0.000 0.885 203 E CA -0.736 55.595 56.400 -0.115 0.000 0.767 203 E CB 1.900 31.453 29.700 -0.245 0.000 1.220 203 E HN 0.327 nan 8.360 nan 0.000 0.427 204 Y N 2.540 122.764 120.300 -0.127 0.000 2.434 204 Y HA 0.327 4.877 4.550 0.000 0.000 0.341 204 Y C -0.046 175.774 175.900 -0.134 0.000 0.965 204 Y CA -0.979 56.987 58.100 -0.224 0.000 1.205 204 Y CB 0.310 38.683 38.460 -0.145 0.000 1.121 204 Y HN 0.349 nan 8.280 nan 0.000 0.507 205 F N -0.922 119.067 119.950 0.064 0.000 2.643 205 F HA 0.517 5.044 4.527 0.000 0.000 0.314 205 F C -0.572 175.228 175.800 0.001 0.000 1.096 205 F CA -1.607 56.402 58.000 0.014 0.000 0.953 205 F CB 1.102 40.101 39.000 -0.001 0.000 1.345 205 F HN 0.149 nan 8.300 nan 0.000 0.468 206 D N -0.210 120.330 120.400 0.232 0.000 2.197 206 D HA 0.149 4.789 4.640 0.000 0.000 0.212 206 D C -0.049 176.397 176.300 0.243 0.000 0.963 206 D CA 1.356 55.427 54.000 0.120 0.000 0.864 206 D CB 0.297 41.126 40.800 0.047 0.000 1.009 206 D HN 0.595 nan 8.370 nan 0.000 0.479 207 T N 0.021 114.763 114.554 0.314 0.000 2.907 207 T HA 0.557 4.908 4.350 0.000 0.000 0.292 207 T C -0.905 173.925 174.700 0.217 0.000 1.043 207 T CA -0.628 61.624 62.100 0.253 0.000 1.003 207 T CB 2.282 71.211 68.868 0.101 0.000 1.084 207 T HN -0.048 nan 8.240 nan 0.000 0.483 208 I N 1.820 122.514 120.570 0.207 0.000 2.498 208 I HA 0.743 4.913 4.170 0.000 0.000 0.290 208 I C -0.708 175.598 176.117 0.314 0.000 1.032 208 I CA -0.910 60.463 61.300 0.120 0.000 1.073 208 I CB 1.072 39.121 38.000 0.082 0.000 1.251 208 I HN 0.774 nan 8.210 nan 0.000 0.426 209 A N 6.603 129.581 122.820 0.264 0.000 2.312 209 A HA 0.569 4.889 4.320 0.000 0.000 0.326 209 A C -1.266 176.449 177.584 0.218 0.000 1.172 209 A CA -0.348 51.813 52.037 0.206 0.000 0.821 209 A CB 0.571 19.639 19.000 0.113 0.000 1.166 209 A HN 0.740 nan 8.150 nan 0.000 0.493 210 F N 4.449 124.264 119.950 -0.226 0.000 2.550 210 F HA 0.372 4.899 4.527 0.000 0.000 0.348 210 F C -1.807 173.865 175.800 -0.214 0.000 1.219 210 F CA -1.936 55.809 58.000 -0.424 0.000 1.203 210 F CB 2.112 40.236 39.000 -1.460 0.000 1.436 210 F HN 0.449 nan 8.300 nan 0.000 0.541 211 P HA -0.048 nan 4.420 nan 0.000 0.269 211 P C 0.246 177.457 177.300 -0.148 0.000 1.601 211 P CA 0.589 63.650 63.100 -0.065 0.000 0.831 211 P CB 0.174 31.875 31.700 0.001 0.000 1.688 212 V N 0.384 119.995 119.914 -0.505 0.000 2.715 212 V HA 0.097 4.217 4.120 0.000 0.000 0.299 212 V C 0.792 176.622 176.094 -0.441 0.000 1.054 212 V CA -0.113 61.769 62.300 -0.697 0.000 1.077 212 V CB 0.994 32.184 31.823 -1.054 0.000 0.972 212 V HN 0.243 nan 8.190 nan 0.000 0.484 213 S N 4.219 119.596 115.700 -0.539 0.000 2.558 213 S HA 0.015 4.485 4.470 0.000 0.000 0.288 213 S C 1.379 175.771 174.600 -0.346 0.000 1.318 213 S CA 0.458 58.282 58.200 -0.628 0.000 1.056 213 S CB 0.930 63.851 63.200 -0.465 0.000 0.853 213 S HN 0.961 nan 8.310 nan 0.000 0.505 214 S N 3.386 118.928 115.700 -0.264 0.000 2.537 214 S HA -0.059 4.411 4.470 0.000 0.000 0.240 214 S C 1.856 176.406 174.600 -0.084 0.000 0.981 214 S CA 0.791 58.930 58.200 -0.102 0.000 0.948 214 S CB -0.266 62.914 63.200 -0.034 0.000 0.759 214 S HN 0.676 nan 8.310 nan 0.000 0.531 215 S N 1.634 117.261 115.700 -0.121 0.000 2.406 215 S HA -0.104 4.366 4.470 0.000 0.000 0.211 215 S C 0.888 175.451 174.600 -0.063 0.000 1.045 215 S CA 0.632 58.781 58.200 -0.085 0.000 1.058 215 S CB -0.471 62.669 63.200 -0.100 0.000 1.044 215 S HN 0.518 nan 8.310 nan 0.000 0.413 216 D N 1.805 122.158 120.400 -0.078 0.000 2.368 216 D HA 0.037 4.677 4.640 0.000 0.000 0.268 216 D C 0.841 177.134 176.300 -0.012 0.000 1.298 216 D CA 0.043 54.016 54.000 -0.045 0.000 0.938 216 D CB 0.821 41.586 40.800 -0.058 0.000 1.101 216 D HN -0.005 nan 8.370 nan 0.000 0.509 217 V N 4.693 124.613 119.914 0.010 0.000 2.591 217 V HA -0.171 3.949 4.120 0.000 0.000 0.249 217 V C 2.472 178.599 176.094 0.056 0.000 1.053 217 V CA 1.508 63.829 62.300 0.035 0.000 1.068 217 V CB -0.545 31.296 31.823 0.029 0.000 0.689 217 V HN 0.667 nan 8.190 nan 0.000 0.462 218 A N 0.332 123.180 122.820 0.047 0.000 1.873 218 A HA -0.239 4.082 4.320 0.000 0.000 0.218 218 A C 2.259 179.898 177.584 0.093 0.000 1.193 218 A CA 2.172 54.243 52.037 0.057 0.000 0.629 218 A CB -0.701 18.326 19.000 0.046 0.000 0.826 218 A HN 0.459 nan 8.150 nan 0.000 0.447 219 L N -0.672 120.619 121.223 0.113 0.000 1.971 219 L HA -0.294 4.047 4.340 0.000 0.000 0.215 219 L C 2.715 179.755 176.870 0.285 0.000 1.072 219 L CA 2.243 57.211 54.840 0.213 0.000 0.758 219 L CB -0.486 41.690 42.059 0.195 0.000 0.889 219 L HN 0.423 nan 8.230 nan 0.000 0.433 220 K N -0.927 119.637 120.400 0.275 0.000 2.127 220 K HA -0.200 4.120 4.320 0.000 0.000 0.208 220 K C 1.945 178.670 176.600 0.208 0.000 1.047 220 K CA 2.027 58.488 56.287 0.289 0.000 0.927 220 K CB -0.397 32.228 32.500 0.208 0.000 0.716 220 K HN 0.413 nan 8.250 nan 0.000 0.450 221 T N 0.825 115.460 114.554 0.134 0.000 2.737 221 T HA -0.132 4.218 4.350 0.000 0.000 0.265 221 T C 2.154 176.888 174.700 0.057 0.000 1.038 221 T CA 1.740 63.889 62.100 0.082 0.000 1.144 221 T CB -0.303 68.598 68.868 0.055 0.000 0.866 221 T HN 0.393 nan 8.240 nan 0.000 0.434 222 S N 1.387 117.129 115.700 0.069 0.000 2.442 222 S HA -0.095 4.375 4.470 0.000 0.000 0.236 222 S C 1.787 176.402 174.600 0.025 0.000 1.007 222 S CA 0.622 58.852 58.200 0.049 0.000 0.965 222 S CB -0.803 62.441 63.200 0.074 0.000 0.773 222 S HN 0.448 nan 8.310 nan 0.000 0.504 223 F N 2.850 122.678 119.950 -0.202 0.000 2.098 223 F HA 0.068 4.595 4.527 0.000 0.000 0.294 223 F C 2.198 177.936 175.800 -0.102 0.000 1.107 223 F CA 0.976 58.733 58.000 -0.406 0.000 1.234 223 F CB -0.727 37.678 39.000 -0.991 0.000 1.002 223 F HN 0.061 nan 8.300 nan 0.000 0.472 224 V N 0.040 119.853 119.914 -0.169 0.000 2.392 224 V HA -0.320 3.800 4.120 0.000 0.000 0.249 224 V C 2.479 178.440 176.094 -0.221 0.000 1.059 224 V CA 2.107 64.287 62.300 -0.199 0.000 1.051 224 V CB -1.165 30.645 31.823 -0.022 0.000 0.658 224 V HN 0.398 nan 8.190 nan 0.000 0.455 225 S N -0.154 115.459 115.700 -0.145 0.000 2.356 225 S HA -0.195 4.275 4.470 0.000 0.000 0.223 225 S C 1.771 176.281 174.600 -0.151 0.000 1.032 225 S CA 1.807 59.922 58.200 -0.142 0.000 1.005 225 S CB -0.551 62.609 63.200 -0.067 0.000 0.867 225 S HN 0.649 nan 8.310 nan 0.000 0.449 226 F N 2.898 122.703 119.950 -0.241 0.000 2.087 226 F HA -0.231 4.296 4.527 0.000 0.000 0.299 226 F C 2.025 177.686 175.800 -0.233 0.000 1.100 226 F CA 1.465 59.331 58.000 -0.224 0.000 1.226 226 F CB -0.465 38.385 39.000 -0.250 0.000 0.983 226 F HN -0.015 nan 8.300 nan 0.000 0.479 227 V N 0.627 120.240 119.914 -0.502 0.000 2.358 227 V HA -0.284 3.837 4.120 0.000 0.000 0.246 227 V C 2.358 178.290 176.094 -0.269 0.000 1.047 227 V CA 2.231 64.251 62.300 -0.467 0.000 1.035 227 V CB -0.827 30.821 31.823 -0.292 0.000 0.658 227 V HN 0.301 nan 8.190 nan 0.000 0.452 228 K N -0.170 120.062 120.400 -0.280 0.000 2.063 228 K HA -0.111 4.209 4.320 0.000 0.000 0.208 228 K C 1.381 177.840 176.600 -0.236 0.000 1.048 228 K CA 0.969 57.048 56.287 -0.347 0.000 0.928 228 K CB -0.112 32.056 32.500 -0.552 0.000 0.713 228 K HN 0.440 nan 8.250 nan 0.000 0.442 232 D N 1.375 121.759 120.400 -0.027 0.000 2.363 232 D HA -0.022 4.618 4.640 0.000 0.000 0.226 232 D C 0.920 177.178 176.300 -0.070 0.000 1.020 232 D CA 0.886 54.864 54.000 -0.037 0.000 0.892 232 D CB 0.635 41.436 40.800 0.001 0.000 0.900 232 D HN 0.378 nan 8.370 nan 0.000 0.531 233 E N -0.362 119.784 120.200 -0.091 0.000 2.475 233 E HA -0.025 4.325 4.350 0.000 0.000 0.205 233 E C 1.270 177.819 176.600 -0.085 0.000 0.822 233 E CA 0.033 56.382 56.400 -0.086 0.000 1.240 233 E CB 0.485 30.129 29.700 -0.093 0.000 1.222 233 E HN -0.157 nan 8.360 nan 0.000 0.581 234 Q N -0.326 119.412 119.800 -0.103 0.000 2.408 234 Q HA 0.186 4.527 4.340 0.000 0.000 0.205 234 Q C 0.867 176.807 176.000 -0.100 0.000 0.919 234 Q CA 1.024 56.771 55.803 -0.094 0.000 0.932 234 Q CB 0.997 29.672 28.738 -0.105 0.000 1.058 234 Q HN 0.453 nan 8.270 nan 0.000 0.517 235 G N -0.730 108.003 108.800 -0.112 0.000 2.176 235 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 235 G HA3 -0.227 3.733 3.960 0.000 0.000 0.253 235 G C -0.223 174.597 174.900 -0.133 0.000 0.979 235 G CA 0.315 45.342 45.100 -0.121 0.000 0.641 235 G HN 0.200 nan 8.290 nan 0.000 0.530 236 V N 2.411 122.237 119.914 -0.147 0.000 2.339 236 V HA 0.309 4.429 4.120 0.000 0.000 0.261 236 V C 0.410 176.408 176.094 -0.160 0.000 1.058 236 V CA -0.805 61.389 62.300 -0.176 0.000 0.897 236 V CB 1.212 32.909 31.823 -0.210 0.000 1.052 236 V HN 0.205 nan 8.190 nan 0.000 0.480 237 K N 6.611 126.933 120.400 -0.130 0.000 2.083 237 K HA 0.311 4.631 4.320 0.000 0.000 0.246 237 K C -0.079 176.460 176.600 -0.102 0.000 1.160 237 K CA 0.250 56.482 56.287 -0.092 0.000 1.060 237 K CB 0.071 32.548 32.500 -0.039 0.000 1.417 237 K HN 0.799 nan 8.250 nan 0.000 0.329 238 I N -2.002 118.513 120.570 -0.092 0.000 2.947 238 I HA 0.474 4.644 4.170 0.000 0.000 0.314 238 I C -0.026 176.101 176.117 0.017 0.000 1.028 238 I CA -1.115 60.169 61.300 -0.027 0.000 1.077 238 I CB 1.473 39.490 38.000 0.029 0.000 1.274 238 I HN -0.115 nan 8.210 nan 0.000 0.485 239 K N 1.826 122.275 120.400 0.082 0.000 2.207 239 K HA 0.617 4.937 4.320 0.000 0.000 0.255 239 K C -0.471 176.222 176.600 0.154 0.000 0.941 239 K CA -0.532 55.792 56.287 0.062 0.000 0.825 239 K CB 2.071 34.585 32.500 0.023 0.000 1.119 239 K HN 1.006 nan 8.250 nan 0.000 0.430 240 G N 0.331 109.221 108.800 0.150 0.000 2.448 240 G HA2 0.582 4.543 3.960 0.000 0.000 0.324 240 G HA3 0.582 4.543 3.960 0.000 0.000 0.324 240 G C -1.220 173.886 174.900 0.344 0.000 1.203 240 G CA -0.476 44.824 45.100 0.333 0.000 0.954 240 G HN 0.238 nan 8.290 nan 0.000 0.480 241 V N 1.586 121.758 119.914 0.430 0.000 2.447 241 V HA 0.587 4.707 4.120 0.000 0.000 0.292 241 V C -0.077 176.156 176.094 0.232 0.000 1.021 241 V CA -0.650 61.791 62.300 0.236 0.000 0.850 241 V CB 1.029 32.905 31.823 0.088 0.000 1.005 241 V HN 0.843 nan 8.190 nan 0.000 0.426 242 V N 1.491 121.549 119.914 0.241 0.000 3.102 242 V HA 1.022 5.142 4.120 0.000 0.000 0.312 242 V C 0.137 176.329 176.094 0.163 0.000 1.135 242 V CA -1.137 61.279 62.300 0.193 0.000 1.022 242 V CB 1.962 33.950 31.823 0.275 0.000 1.056 242 V HN 0.962 nan 8.190 nan 0.000 0.436 243 A N 2.378 125.283 122.820 0.142 0.000 2.290 243 A HA 0.730 5.050 4.320 0.000 0.000 0.310 243 A C 0.342 178.001 177.584 0.125 0.000 1.202 243 A CA -0.373 51.747 52.037 0.137 0.000 0.837 243 A CB -0.291 18.797 19.000 0.146 0.000 1.139 243 A HN 1.213 nan 8.150 nan 0.000 0.509 247 A N 1.065 123.953 122.820 0.114 0.000 2.209 247 A HA 0.042 4.363 4.320 0.000 0.000 0.212 247 A C 1.083 178.742 177.584 0.125 0.000 1.158 247 A CA 1.117 53.225 52.037 0.118 0.000 0.742 247 A CB -0.410 18.686 19.000 0.159 0.000 0.790 247 A HN 0.622 nan 8.150 nan 0.000 0.472 248 D N -2.653 117.813 120.400 0.109 0.000 2.692 248 D HA -0.240 4.400 4.640 0.000 0.000 0.233 248 D C -0.703 175.705 176.300 0.180 0.000 1.172 248 D CA 0.964 55.018 54.000 0.090 0.000 0.636 248 D CB -1.559 39.263 40.800 0.036 0.000 1.028 248 D HN 0.525 nan 8.370 nan 0.000 0.419 249 Y N 0.106 120.431 120.300 0.042 0.000 2.421 249 Y HA 0.289 4.840 4.550 0.000 0.000 0.339 249 Y C 0.744 176.691 175.900 0.079 0.000 0.996 249 Y CA -1.164 56.965 58.100 0.050 0.000 1.046 249 Y CB 1.260 39.730 38.460 0.017 0.000 1.226 249 Y HN -0.038 nan 8.280 nan 0.000 0.445 250 E N 2.322 122.354 120.200 -0.280 0.000 2.515 250 E HA -0.017 4.333 4.350 0.000 0.000 0.201 250 E C 0.770 177.106 176.600 -0.440 0.000 1.071 250 E CA 1.049 57.309 56.400 -0.234 0.000 0.880 250 E CB -0.197 29.489 29.700 -0.023 0.000 0.828 250 E HN 0.874 nan 8.360 nan 0.000 0.540 251 G N 0.433 108.685 108.800 -0.912 0.000 3.088 251 G HA2 0.275 4.235 3.960 0.000 0.000 0.217 251 G HA3 0.275 4.235 3.960 0.000 0.000 0.217 251 G C 0.197 174.997 174.900 -0.165 0.000 1.159 251 G CA -0.274 44.485 45.100 -0.568 0.000 0.760 251 G HN 0.112 nan 8.290 nan 0.000 0.550 252 I N 1.326 121.857 120.570 -0.065 0.000 2.509 252 I HA 0.398 4.568 4.170 0.000 0.000 0.293 252 I C -0.762 175.406 176.117 0.084 0.000 1.020 252 I CA -1.271 60.081 61.300 0.086 0.000 1.088 252 I CB 2.354 40.464 38.000 0.183 0.000 1.267 252 I HN -0.157 nan 8.210 nan 0.000 0.430 253 I N 5.042 125.667 120.570 0.091 0.000 2.336 253 I HA 0.256 4.426 4.170 0.000 0.000 0.292 253 I C 0.223 176.409 176.117 0.114 0.000 0.991 253 I CA -0.314 61.023 61.300 0.062 0.000 1.227 253 I CB 1.047 38.990 38.000 -0.094 0.000 1.366 253 I HN 0.612 nan 8.210 nan 0.000 0.466 254 N N 6.218 125.014 118.700 0.159 0.000 2.678 254 N HA 0.257 4.997 4.740 0.000 0.000 0.231 254 N C -0.804 174.831 175.510 0.209 0.000 1.038 254 N CA -0.425 52.729 53.050 0.172 0.000 0.932 254 N CB 0.932 39.513 38.487 0.158 0.000 1.176 254 N HN 0.318 nan 8.380 nan 0.000 0.511 255 V N 3.512 123.537 119.914 0.184 0.000 2.529 255 V HA -0.004 4.116 4.120 0.000 0.000 0.292 255 V C 1.510 177.718 176.094 0.190 0.000 1.028 255 V CA 0.109 62.546 62.300 0.228 0.000 1.074 255 V CB 1.065 32.995 31.823 0.179 0.000 0.958 255 V HN 0.718 nan 8.190 nan 0.000 0.481 256 R N 5.242 125.857 120.500 0.192 0.000 2.051 256 R HA 0.093 4.433 4.340 0.000 0.000 0.218 256 R C 0.914 177.272 176.300 0.096 0.000 1.188 256 R CA 0.966 57.141 56.100 0.124 0.000 0.992 256 R CB -0.004 30.355 30.300 0.098 0.000 0.883 256 R HN 0.878 nan 8.270 nan 0.000 0.444 257 N N -0.644 118.109 118.700 0.088 0.000 2.563 257 N HA 0.377 5.117 4.740 0.000 0.000 0.288 257 N C -0.167 175.372 175.510 0.047 0.000 1.246 257 N CA -0.260 52.820 53.050 0.050 0.000 0.946 257 N CB 1.028 39.526 38.487 0.019 0.000 1.213 257 N HN 0.265 nan 8.380 nan 0.000 0.578 258 G N -1.346 107.453 108.800 -0.001 0.000 2.938 258 G HA2 0.675 4.635 3.960 0.000 0.000 0.258 258 G HA3 0.675 4.635 3.960 0.000 0.000 0.258 258 G C -0.549 174.284 174.900 -0.111 0.000 1.356 258 G CA -0.305 44.772 45.100 -0.039 0.000 1.052 258 G HN 0.795 nan 8.290 nan 0.000 0.550 259 V N -4.359 115.441 119.914 -0.190 0.000 3.182 259 V HA 0.907 5.028 4.120 0.000 0.000 0.308 259 V C -0.703 175.234 176.094 -0.263 0.000 1.240 259 V CA -0.831 61.294 62.300 -0.292 0.000 1.063 259 V CB 1.501 32.979 31.823 -0.576 0.000 1.076 259 V HN 0.741 nan 8.190 nan 0.000 0.446 260 T N 2.613 117.004 114.554 -0.271 0.000 2.840 260 T HA 0.657 5.007 4.350 0.000 0.000 0.287 260 T C -0.301 174.270 174.700 -0.214 0.000 0.991 260 T CA -0.345 61.630 62.100 -0.208 0.000 0.964 260 T CB 1.044 69.806 68.868 -0.178 0.000 0.954 260 T HN 0.701 nan 8.240 nan 0.000 0.438 261 L N 2.213 123.335 121.223 -0.169 0.000 2.475 261 L HA 0.450 4.790 4.340 0.000 0.000 0.253 261 L C 2.232 179.051 176.870 -0.086 0.000 1.198 261 L CA -0.729 54.035 54.840 -0.126 0.000 0.814 261 L CB 0.417 42.431 42.059 -0.075 0.000 1.134 261 L HN 0.614 nan 8.230 nan 0.000 0.478 262 R N 0.890 121.358 120.500 -0.053 0.000 2.091 262 R HA -0.192 4.148 4.340 0.000 0.000 0.238 262 R C 1.502 177.782 176.300 -0.033 0.000 1.136 262 R CA 2.063 58.142 56.100 -0.035 0.000 0.959 262 R CB -0.226 30.069 30.300 -0.009 0.000 0.856 262 R HN 0.870 nan 8.270 nan 0.000 0.437 263 D N -1.535 118.850 120.400 -0.026 0.000 2.392 263 D HA 0.032 4.672 4.640 0.000 0.000 0.228 263 D C 1.100 177.379 176.300 -0.034 0.000 1.003 263 D CA 0.939 54.925 54.000 -0.023 0.000 0.917 263 D CB -0.076 40.716 40.800 -0.014 0.000 0.890 263 D HN 0.458 nan 8.370 nan 0.000 0.532 264 G N -0.889 107.882 108.800 -0.049 0.000 2.199 264 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 264 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 264 G C 0.474 175.338 174.900 -0.060 0.000 0.982 264 G CA 0.264 45.330 45.100 -0.057 0.000 0.632 264 G HN 0.478 nan 8.290 nan 0.000 0.529 265 T N 1.623 116.144 114.554 -0.054 0.000 2.902 265 T HA 0.447 4.797 4.350 0.000 0.000 0.301 265 T C 0.796 175.452 174.700 -0.074 0.000 1.012 265 T CA 0.443 62.512 62.100 -0.052 0.000 1.151 265 T CB 1.045 69.890 68.868 -0.038 0.000 0.946 265 T HN 0.360 nan 8.240 nan 0.000 0.542 266 I N 3.763 124.292 120.570 -0.068 0.000 2.336 266 I HA 0.333 4.503 4.170 0.000 0.000 0.292 266 I C -0.131 175.936 176.117 -0.083 0.000 0.991 266 I CA -0.564 60.687 61.300 -0.082 0.000 1.227 266 I CB 0.913 38.874 38.000 -0.065 0.000 1.366 266 I HN 0.334 nan 8.210 nan 0.000 0.466 267 L N 6.754 127.912 121.223 -0.108 0.000 2.298 267 L HA 0.399 4.739 4.340 0.000 0.000 0.284 267 L C 0.130 176.926 176.870 -0.122 0.000 1.013 267 L CA -0.546 54.225 54.840 -0.115 0.000 0.824 267 L CB 1.194 43.188 42.059 -0.107 0.000 1.221 267 L HN 0.601 nan 8.230 nan 0.000 0.418 268 E N 5.012 125.119 120.200 -0.155 0.000 2.390 268 E HA 0.046 4.396 4.350 0.000 0.000 0.261 268 E C -1.378 175.140 176.600 -0.137 0.000 1.076 268 E CA -1.416 54.915 56.400 -0.116 0.000 0.905 268 E CB 0.760 30.431 29.700 -0.048 0.000 0.984 268 E HN 0.369 nan 8.360 nan 0.000 0.427 269 P HA -0.275 nan 4.420 nan 0.000 0.216 269 P C 0.962 178.277 177.300 0.025 0.000 1.154 269 P CA 1.916 65.037 63.100 0.035 0.000 0.865 269 P CB -0.156 31.594 31.700 0.083 0.000 0.789 270 H N -1.110 117.976 119.070 0.027 0.000 2.543 270 H HA -0.021 4.535 4.556 0.000 0.000 0.286 270 H C 1.873 177.207 175.328 0.010 0.000 1.037 270 H CA 1.106 57.157 56.048 0.004 0.000 1.250 270 H CB -0.903 28.837 29.762 -0.038 0.000 1.373 270 H HN 0.245 nan 8.280 nan 0.000 0.580 271 Q N 0.069 119.598 119.800 -0.452 0.000 2.324 271 Q HA 0.090 4.430 4.340 0.000 0.000 0.207 271 Q C 2.325 178.314 176.000 -0.019 0.000 0.928 271 Q CA 0.678 56.322 55.803 -0.265 0.000 0.890 271 Q CB 0.437 28.980 28.738 -0.324 0.000 1.001 271 Q HN 0.374 nan 8.270 nan 0.000 0.517 272 V N 1.834 121.765 119.914 0.028 0.000 2.568 272 V HA -0.243 3.878 4.120 0.000 0.000 0.253 272 V C 2.420 178.660 176.094 0.243 0.000 1.072 272 V CA 1.793 64.215 62.300 0.203 0.000 1.084 272 V CB -0.744 31.198 31.823 0.197 0.000 0.676 272 V HN 0.365 nan 8.190 nan 0.000 0.469 273 V N -0.620 119.377 119.914 0.138 0.000 2.380 273 V HA -0.280 3.841 4.120 0.000 0.000 0.251 273 V C 2.537 178.694 176.094 0.106 0.000 1.063 273 V CA 2.018 64.383 62.300 0.109 0.000 1.055 273 V CB -1.716 30.155 31.823 0.079 0.000 0.657 273 V HN 0.423 nan 8.190 nan 0.000 0.455 274 A N 0.095 122.985 122.820 0.116 0.000 1.873 274 A HA -0.289 4.031 4.320 0.000 0.000 0.218 274 A C 1.932 179.588 177.584 0.119 0.000 1.193 274 A CA 2.399 54.499 52.037 0.105 0.000 0.629 274 A CB -1.292 17.774 19.000 0.111 0.000 0.826 274 A HN 0.875 nan 8.150 nan 0.000 0.447 275 W N 0.688 121.978 121.300 -0.017 0.000 2.353 275 W HA -0.187 4.473 4.660 0.000 0.000 0.319 275 W C 2.083 178.532 176.519 -0.118 0.000 1.207 275 W CA 2.564 59.831 57.345 -0.130 0.000 1.291 275 W CB -0.656 28.600 29.460 -0.339 0.000 1.159 275 W HN 0.112 nan 8.180 nan 0.000 0.478 276 V N 1.886 121.864 119.914 0.107 0.000 2.370 276 V HA -0.385 3.735 4.120 0.000 0.000 0.252 276 V C 2.476 178.379 176.094 -0.318 0.000 1.068 276 V CA 2.235 64.413 62.300 -0.203 0.000 1.061 276 V CB -2.076 29.653 31.823 -0.156 0.000 0.656 276 V HN 0.418 nan 8.190 nan 0.000 0.455 277 A N 0.770 123.490 122.820 -0.166 0.000 1.851 277 A HA -0.122 4.198 4.320 0.000 0.000 0.216 277 A C 2.478 179.956 177.584 -0.176 0.000 1.195 277 A CA 2.103 54.072 52.037 -0.114 0.000 0.622 277 A CB -1.406 17.584 19.000 -0.017 0.000 0.831 277 A HN 0.545 nan 8.150 nan 0.000 0.444 278 G N -0.865 107.799 108.800 -0.226 0.000 2.448 278 G HA2 0.036 3.996 3.960 0.000 0.000 0.219 278 G HA3 0.036 3.996 3.960 0.000 0.000 0.219 278 G C 1.646 176.320 174.900 -0.377 0.000 1.127 278 G CA 1.459 46.407 45.100 -0.254 0.000 0.766 278 G HN 0.813 nan 8.290 nan 0.000 0.552 279 A N 0.888 123.341 122.820 -0.612 0.000 1.873 279 A HA -0.077 4.243 4.320 0.000 0.000 0.215 279 A C 2.123 179.514 177.584 -0.323 0.000 1.186 279 A CA 1.996 53.648 52.037 -0.642 0.000 0.616 279 A CB -0.492 17.899 19.000 -1.015 0.000 0.823 279 A HN 0.387 nan 8.150 nan 0.000 0.442 280 D N 0.117 120.358 120.400 -0.265 0.000 2.149 280 D HA -0.020 4.620 4.640 0.000 0.000 0.201 280 D C 1.963 178.197 176.300 -0.110 0.000 0.972 280 D CA 1.256 55.164 54.000 -0.154 0.000 0.835 280 D CB -0.094 40.619 40.800 -0.145 0.000 0.966 280 D HN 0.309 nan 8.370 nan 0.000 0.476 281 A N 0.489 123.243 122.820 -0.109 0.000 2.014 281 A HA -0.089 4.232 4.320 0.000 0.000 0.218 281 A C 2.316 179.859 177.584 -0.068 0.000 1.163 281 A CA 1.792 53.792 52.037 -0.061 0.000 0.652 281 A CB -0.344 18.637 19.000 -0.031 0.000 0.808 281 A HN 0.396 nan 8.150 nan 0.000 0.449 282 S N -0.557 115.083 115.700 -0.100 0.000 2.486 282 S HA 0.501 4.971 4.470 0.000 0.000 0.220 282 S C 1.073 175.631 174.600 -0.070 0.000 1.011 282 S CA 0.351 58.501 58.200 -0.082 0.000 0.921 282 S CB -0.603 62.537 63.200 -0.101 0.000 0.785 282 S HN 0.879 nan 8.310 nan 0.000 0.517 283 A N 2.430 125.204 122.820 -0.078 0.000 2.565 283 A HA 0.464 4.784 4.320 0.000 0.000 0.237 283 A C 0.714 178.269 177.584 -0.049 0.000 1.053 283 A CA 0.270 52.274 52.037 -0.056 0.000 0.755 283 A CB -0.131 18.839 19.000 -0.051 0.000 0.980 283 A HN 0.565 nan 8.150 nan 0.000 0.506 287 K N 1.303 121.694 120.400 -0.015 0.000 2.164 287 K HA 0.626 4.946 4.320 0.000 0.000 0.258 287 K C -0.133 176.469 176.600 0.005 0.000 0.951 287 K CA -0.020 56.269 56.287 0.004 0.000 0.844 287 K CB 2.085 34.593 32.500 0.013 0.000 1.099 287 K HN 0.020 nan 8.250 nan 0.000 0.435 288 S N 1.502 117.216 115.700 0.022 0.000 2.671 288 S HA 0.267 4.737 4.470 0.000 0.000 0.272 288 S C 0.318 174.946 174.600 0.046 0.000 1.174 288 S CA -0.252 57.962 58.200 0.023 0.000 1.004 288 S CB 0.402 63.615 63.200 0.022 0.000 1.077 288 S HN 0.692 nan 8.310 nan 0.000 0.553 289 N N -0.757 117.978 118.700 0.059 0.000 2.184 289 N HA 0.163 4.904 4.740 0.000 0.000 0.206 289 N C -0.710 174.854 175.510 0.090 0.000 1.151 289 N CA -0.128 52.982 53.050 0.101 0.000 0.878 289 N CB 0.484 39.057 38.487 0.144 0.000 1.014 289 N HN 0.400 nan 8.380 nan 0.000 0.512 290 T N 0.881 115.435 114.554 -0.002 0.000 2.928 290 T HA -0.020 4.331 4.350 0.000 0.000 0.305 290 T C 0.138 174.814 174.700 -0.040 0.000 1.035 290 T CA 0.523 62.520 62.100 -0.173 0.000 1.145 290 T CB 0.064 68.770 68.868 -0.270 0.000 0.963 290 T HN 0.179 nan 8.240 nan 0.000 0.545 291 F N 0.431 120.509 119.950 0.214 0.000 3.057 291 F HA -0.177 4.351 4.527 0.000 0.000 0.287 291 F C 0.508 176.431 175.800 0.204 0.000 0.834 291 F CA -0.191 57.944 58.000 0.226 0.000 1.147 291 F CB -2.480 36.537 39.000 0.029 0.000 1.245 291 F HN 0.282 nan 8.300 nan 0.000 0.509 292 V N 1.210 121.347 119.914 0.372 0.000 2.498 292 V HA 0.178 4.298 4.120 0.000 0.000 0.279 292 V C 0.832 177.192 176.094 0.443 0.000 1.048 292 V CA -0.959 61.555 62.300 0.357 0.000 0.967 292 V CB 1.558 33.577 31.823 0.328 0.000 0.988 292 V HN 0.064 nan 8.190 nan 0.000 0.473 293 K N 3.642 124.262 120.400 0.367 0.000 2.218 293 K HA 0.244 4.564 4.320 0.000 0.000 0.276 293 K C -0.794 176.026 176.600 0.367 0.000 1.022 293 K CA -0.535 55.957 56.287 0.341 0.000 0.946 293 K CB 0.863 33.505 32.500 0.236 0.000 1.000 293 K HN 0.603 nan 8.250 nan 0.000 0.468 294 Y N 2.884 123.181 120.300 -0.005 0.000 2.691 294 Y HA 0.040 4.590 4.550 0.000 0.000 0.338 294 Y C -0.302 175.492 175.900 -0.176 0.000 1.148 294 Y CA -1.486 56.356 58.100 -0.430 0.000 1.430 294 Y CB -0.495 37.415 38.460 -0.917 0.000 1.303 294 Y HN 0.606 nan 8.280 nan 0.000 0.499 295 D N 3.509 124.055 120.400 0.242 0.000 2.586 295 D HA 0.278 4.918 4.640 0.000 0.000 0.234 295 D C 1.256 177.693 176.300 0.229 0.000 1.132 295 D CA 2.485 56.614 54.000 0.215 0.000 0.860 295 D CB 0.331 41.250 40.800 0.199 0.000 1.159 295 D HN 0.919 nan 8.370 nan 0.000 0.490 296 G N 2.168 111.052 108.800 0.141 0.000 2.213 296 G HA2 -0.120 3.840 3.960 0.000 0.000 0.236 296 G HA3 -0.120 3.840 3.960 0.000 0.000 0.236 296 G C 0.265 175.163 174.900 -0.004 0.000 0.991 296 G CA 0.112 45.266 45.100 0.090 0.000 0.629 296 G HN 0.949 nan 8.290 nan 0.000 0.517 297 A N 0.448 123.231 122.820 -0.062 0.000 2.276 297 A HA 0.772 5.092 4.320 0.000 0.000 0.316 297 A C 1.214 178.740 177.584 -0.097 0.000 1.229 297 A CA -0.080 51.822 52.037 -0.224 0.000 0.851 297 A CB 0.353 19.012 19.000 -0.568 0.000 1.165 297 A HN 1.238 nan 8.150 nan 0.000 0.513 298 I N -1.678 118.822 120.570 -0.115 0.000 3.968 298 I HA 0.408 4.578 4.170 0.000 0.000 0.328 298 I C 0.069 176.054 176.117 -0.220 0.000 1.290 298 I CA 0.255 61.507 61.300 -0.080 0.000 1.163 298 I CB 0.248 38.193 38.000 -0.091 0.000 1.024 298 I HN 0.491 nan 8.210 nan 0.000 0.413 299 D N 1.159 121.400 120.400 -0.265 0.000 2.706 299 D HA 0.532 5.173 4.640 0.000 0.000 0.227 299 D C -1.304 174.848 176.300 -0.248 0.000 1.233 299 D CA -0.264 53.488 54.000 -0.413 0.000 0.768 299 D CB 2.042 42.514 40.800 -0.547 0.000 1.490 299 D HN 0.209 nan 8.370 nan 0.000 0.458 300 A N 1.972 124.696 122.820 -0.159 0.000 2.279 300 A HA 0.606 4.926 4.320 0.000 0.000 0.306 300 A C -0.009 177.511 177.584 -0.108 0.000 1.300 300 A CA -0.166 51.803 52.037 -0.112 0.000 0.925 300 A CB -0.026 18.952 19.000 -0.036 0.000 1.152 300 A HN 0.490 nan 8.150 nan 0.000 0.544 301 T N 2.198 116.682 114.554 -0.116 0.000 2.786 301 T HA 0.704 5.054 4.350 0.000 0.000 0.283 301 T C -2.592 172.074 174.700 -0.057 0.000 0.992 301 T CA -1.848 60.199 62.100 -0.088 0.000 0.954 301 T CB 1.818 70.626 68.868 -0.100 0.000 0.934 301 T HN 0.453 nan 8.240 nan 0.000 0.440 302 P HA 0.451 nan 4.420 nan 0.000 0.279 302 P C -0.506 176.779 177.300 -0.024 0.000 1.276 302 P CA -0.836 62.246 63.100 -0.030 0.000 0.801 302 P CB 1.268 32.960 31.700 -0.014 0.000 1.127 303 R N -0.175 120.316 120.500 -0.015 0.000 2.573 303 R HA 0.623 4.963 4.340 0.000 0.000 0.272 303 R C -0.565 175.740 176.300 0.008 0.000 1.009 303 R CA -0.682 55.421 56.100 0.005 0.000 1.059 303 R CB 0.363 30.679 30.300 0.027 0.000 1.112 303 R HN 0.350 nan 8.270 nan 0.000 0.517 304 L N 1.254 122.482 121.223 0.009 0.000 2.385 304 L HA 0.513 4.853 4.340 0.000 0.000 0.273 304 L C -0.131 176.748 176.870 0.015 0.000 0.990 304 L CA -0.407 54.438 54.840 0.008 0.000 0.821 304 L CB 1.882 43.940 42.059 -0.001 0.000 1.279 304 L HN 0.761 nan 8.230 nan 0.000 0.412 305 A N 2.180 125.011 122.820 0.017 0.000 2.346 305 A HA 0.271 4.591 4.320 0.000 0.000 0.252 305 A C 1.032 178.628 177.584 0.019 0.000 1.089 305 A CA -0.044 52.006 52.037 0.021 0.000 0.797 305 A CB 0.022 19.034 19.000 0.020 0.000 1.047 305 A HN 0.887 nan 8.150 nan 0.000 0.494 306 N N 0.585 119.299 118.700 0.023 0.000 2.060 306 N HA -0.239 4.502 4.740 0.000 0.000 0.195 306 N C 1.107 176.630 175.510 0.021 0.000 1.028 306 N CA 2.321 55.386 53.050 0.024 0.000 0.861 306 N CB -0.402 38.102 38.487 0.027 0.000 1.029 306 N HN 0.863 nan 8.380 nan 0.000 0.428 307 D N 0.254 120.666 120.400 0.020 0.000 2.144 307 D HA -0.128 4.513 4.640 0.000 0.000 0.200 307 D C 1.340 177.650 176.300 0.018 0.000 0.978 307 D CA 1.080 55.091 54.000 0.019 0.000 0.833 307 D CB -0.479 40.332 40.800 0.018 0.000 0.961 307 D HN 0.394 nan 8.370 nan 0.000 0.470 308 E N 0.613 120.822 120.200 0.016 0.000 2.072 308 E HA -0.109 4.241 4.350 0.000 0.000 0.191 308 E C 2.265 178.872 176.600 0.012 0.000 0.985 308 E CA 1.029 57.438 56.400 0.015 0.000 0.801 308 E CB -0.197 29.511 29.700 0.013 0.000 0.750 308 E HN 0.403 nan 8.360 nan 0.000 0.452 309 A N 1.708 124.532 122.820 0.007 0.000 1.845 309 A HA -0.265 4.056 4.320 0.000 0.000 0.215 309 A C 2.101 179.687 177.584 0.003 0.000 1.195 309 A CA 1.698 53.733 52.037 -0.003 0.000 0.616 309 A CB -0.617 18.377 19.000 -0.011 0.000 0.832 309 A HN 0.255 nan 8.150 nan 0.000 0.443 310 E N -0.406 119.801 120.200 0.012 0.000 2.130 310 E HA -0.309 4.041 4.350 0.000 0.000 0.196 310 E C 1.952 178.566 176.600 0.023 0.000 0.998 310 E CA 1.733 58.144 56.400 0.018 0.000 0.806 310 E CB -0.106 29.608 29.700 0.023 0.000 0.738 310 E HN 0.694 nan 8.360 nan 0.000 0.459 311 E N 0.463 120.676 120.200 0.021 0.000 2.031 311 E HA -0.190 4.160 4.350 0.000 0.000 0.193 311 E C 1.837 178.453 176.600 0.027 0.000 0.994 311 E CA 1.707 58.121 56.400 0.024 0.000 0.800 311 E CB -0.474 29.239 29.700 0.022 0.000 0.752 311 E HN 0.303 nan 8.360 nan 0.000 0.447 312 A N 1.027 123.861 122.820 0.023 0.000 1.873 312 A HA -0.212 4.108 4.320 0.000 0.000 0.218 312 A C 2.420 180.023 177.584 0.032 0.000 1.193 312 A CA 1.963 54.017 52.037 0.027 0.000 0.629 312 A CB -1.121 17.890 19.000 0.019 0.000 0.826 312 A HN 0.389 nan 8.150 nan 0.000 0.447 313 L N -1.179 120.057 121.223 0.021 0.000 2.043 313 L HA -0.281 4.059 4.340 0.000 0.000 0.212 313 L C 2.868 179.771 176.870 0.055 0.000 1.075 313 L CA 1.914 56.770 54.840 0.027 0.000 0.752 313 L CB -0.592 41.472 42.059 0.009 0.000 0.891 313 L HN 0.562 nan 8.230 nan 0.000 0.432 314 Q N 0.829 120.660 119.800 0.052 0.000 2.234 314 Q HA -0.182 4.159 4.340 0.000 0.000 0.206 314 Q C 1.195 177.230 176.000 0.058 0.000 0.980 314 Q CA 1.600 57.442 55.803 0.065 0.000 0.869 314 Q CB -0.107 28.662 28.738 0.052 0.000 0.912 314 Q HN 0.579 nan 8.270 nan 0.000 0.436 315 N N -0.919 117.810 118.700 0.048 0.000 2.276 315 N HA 0.206 4.946 4.740 0.000 0.000 0.212 315 N C -0.183 175.359 175.510 0.054 0.000 1.127 315 N CA 0.195 53.267 53.050 0.037 0.000 0.834 315 N CB 0.715 39.223 38.487 0.035 0.000 1.014 315 N HN 0.314 nan 8.380 nan 0.000 0.491 316 G N 1.670 110.516 108.800 0.077 0.000 2.314 316 G HA2 -0.282 3.678 3.960 0.000 0.000 0.292 316 G HA3 -0.282 3.678 3.960 0.000 0.000 0.292 316 G C -0.477 174.492 174.900 0.115 0.000 1.059 316 G CA 0.050 45.212 45.100 0.102 0.000 0.982 316 G HN 0.427 nan 8.290 nan 0.000 0.505 317 E N -1.076 119.186 120.200 0.103 0.000 2.179 317 E HA 0.481 4.831 4.350 0.000 0.000 0.275 317 E C -0.575 176.111 176.600 0.144 0.000 0.945 317 E CA -1.039 55.438 56.400 0.128 0.000 0.792 317 E CB 1.302 31.057 29.700 0.092 0.000 1.125 317 E HN 0.191 nan 8.360 nan 0.000 0.397 318 F N 4.708 124.696 119.950 0.063 0.000 2.464 318 F HA 0.141 4.668 4.527 0.000 0.000 0.353 318 F C -0.213 175.624 175.800 0.061 0.000 1.191 318 F CA -0.583 57.457 58.000 0.067 0.000 1.147 318 F CB 0.213 39.268 39.000 0.092 0.000 1.294 318 F HN 0.138 nan 8.300 nan 0.000 0.583 319 V N 4.743 124.560 119.914 -0.162 0.000 2.630 319 V HA 0.619 4.739 4.120 0.000 0.000 0.305 319 V C -0.622 175.359 176.094 -0.188 0.000 1.046 319 V CA -1.088 61.153 62.300 -0.098 0.000 0.934 319 V CB 1.806 33.578 31.823 -0.085 0.000 1.003 319 V HN 0.548 nan 8.190 nan 0.000 0.451 320 L N 3.879 125.047 121.223 -0.093 0.000 2.322 320 L HA 0.744 5.084 4.340 0.000 0.000 0.281 320 L C 0.309 177.066 176.870 -0.188 0.000 1.014 320 L CA -0.252 54.505 54.840 -0.138 0.000 0.815 320 L CB 2.159 44.199 42.059 -0.031 0.000 1.247 320 L HN 1.013 nan 8.230 nan 0.000 0.421 321 T N -0.774 113.559 114.554 -0.369 0.000 2.863 321 T HA 0.519 4.869 4.350 0.000 0.000 0.285 321 T C -0.711 173.893 174.700 -0.159 0.000 1.009 321 T CA -0.592 61.337 62.100 -0.285 0.000 0.989 321 T CB 1.778 70.434 68.868 -0.352 0.000 1.004 321 T HN 0.237 nan 8.240 nan 0.000 0.455 322 F N 2.418 122.318 119.950 -0.084 0.000 2.411 322 F HA 0.518 5.046 4.527 0.000 0.000 0.350 322 F C -0.258 175.623 175.800 0.135 0.000 1.114 322 F CA -1.312 56.706 58.000 0.028 0.000 1.135 322 F CB 0.911 39.907 39.000 -0.005 0.000 1.120 322 F HN 0.700 nan 8.300 nan 0.000 0.495 323 D N 5.099 125.220 120.400 -0.465 0.000 2.428 323 D HA 0.401 5.041 4.640 0.000 0.000 0.221 323 D C 0.772 176.476 176.300 -0.993 0.000 1.123 323 D CA 0.041 53.768 54.000 -0.454 0.000 0.869 323 D CB 1.441 42.180 40.800 -0.102 0.000 1.032 323 D HN 0.684 nan 8.370 nan 0.000 0.506 324 A N 4.308 126.529 122.820 -0.998 0.000 2.019 324 A HA -0.165 4.155 4.320 0.000 0.000 0.219 324 A C 2.127 179.557 177.584 -0.256 0.000 1.164 324 A CA 1.116 52.769 52.037 -0.641 0.000 0.644 324 A CB -0.211 18.700 19.000 -0.150 0.000 0.805 324 A HN 0.566 nan 8.150 nan 0.000 0.449 325 R N -0.294 120.075 120.500 -0.219 0.000 2.088 325 R HA -0.145 4.196 4.340 0.000 0.000 0.232 325 R C 1.579 177.818 176.300 -0.101 0.000 1.136 325 R CA 2.035 58.062 56.100 -0.122 0.000 0.926 325 R CB -0.400 29.832 30.300 -0.115 0.000 0.837 325 R HN 0.487 nan 8.270 nan 0.000 0.429 326 D N -0.347 119.977 120.400 -0.126 0.000 2.340 326 D HA 0.043 4.683 4.640 0.000 0.000 0.220 326 D C -0.570 175.708 176.300 -0.037 0.000 1.039 326 D CA 0.193 54.147 54.000 -0.077 0.000 0.866 326 D CB 0.249 40.995 40.800 -0.090 0.000 0.913 326 D HN 0.051 nan 8.370 nan 0.000 0.523 327 K N -0.545 119.809 120.400 -0.077 0.000 4.007 327 K HA -0.153 4.167 4.320 0.000 0.000 0.279 327 K C -1.058 175.662 176.600 0.200 0.000 0.919 327 K CA 0.462 56.810 56.287 0.101 0.000 0.800 327 K CB -1.283 31.320 32.500 0.172 0.000 1.572 327 K HN 0.249 nan 8.250 nan 0.000 0.443 328 A N -0.052 122.865 122.820 0.162 0.000 2.605 328 A HA 0.636 4.956 4.320 0.000 0.000 0.294 328 A C -1.231 176.533 177.584 0.300 0.000 1.062 328 A CA -0.509 51.661 52.037 0.222 0.000 0.682 328 A CB 2.050 21.131 19.000 0.135 0.000 1.278 328 A HN 0.215 nan 8.150 nan 0.000 0.410 329 V N 2.421 122.506 119.914 0.284 0.000 2.532 329 V HA 0.875 4.995 4.120 0.000 0.000 0.295 329 V C -1.025 175.245 176.094 0.293 0.000 1.041 329 V CA -0.300 62.156 62.300 0.260 0.000 0.926 329 V CB 1.289 33.165 31.823 0.089 0.000 0.992 329 V HN 1.464 nan 8.190 nan 0.000 0.457 330 Y N 3.208 123.572 120.300 0.106 0.000 2.644 330 Y HA 0.785 5.335 4.550 0.001 0.000 0.338 330 Y C -0.750 175.210 175.900 0.099 0.000 1.119 330 Y CA -1.674 56.511 58.100 0.141 0.000 1.060 330 Y CB 1.125 39.691 38.460 0.177 0.000 1.294 330 Y HN 0.347 nan 8.280 nan 0.000 0.472 331 V N 2.981 122.991 119.914 0.159 0.000 2.508 331 V HA 0.046 4.167 4.120 0.000 0.000 0.281 331 V C 1.084 177.015 176.094 -0.272 0.000 1.041 331 V CA -0.014 62.228 62.300 -0.097 0.000 1.016 331 V CB 1.011 32.845 31.823 0.019 0.000 0.984 331 V HN 0.912 nan 8.190 nan 0.000 0.478 332 E N 2.908 122.855 120.200 -0.421 0.000 2.106 332 E HA -0.054 4.296 4.350 0.000 0.000 0.192 332 E C 0.620 177.003 176.600 -0.361 0.000 0.984 332 E CA 1.002 57.187 56.400 -0.358 0.000 0.806 332 E CB 0.297 29.826 29.700 -0.285 0.000 0.750 332 E HN 0.726 nan 8.360 nan 0.000 0.458 333 Q N 0.075 119.640 119.800 -0.391 0.000 2.507 333 Q HA 0.030 4.370 4.340 0.000 0.000 0.248 333 Q C -1.870 173.967 176.000 -0.272 0.000 0.941 333 Q CA -0.294 55.335 55.803 -0.291 0.000 1.003 333 Q CB 1.404 30.034 28.738 -0.180 0.000 1.517 333 Q HN -0.120 nan 8.270 nan 0.000 0.443 334 D N 3.949 124.278 120.400 -0.117 0.000 2.489 334 D HA 0.268 4.908 4.640 0.000 0.000 0.237 334 D C -0.727 175.650 176.300 0.129 0.000 1.212 334 D CA 0.563 54.624 54.000 0.102 0.000 1.058 334 D CB -0.254 40.616 40.800 0.117 0.000 1.098 334 D HN 0.306 nan 8.370 nan 0.000 0.509 335 L N 2.192 123.529 121.223 0.189 0.000 2.286 335 L HA 0.551 4.891 4.340 0.000 0.000 0.265 335 L C 0.702 177.705 176.870 0.220 0.000 1.012 335 L CA -1.208 53.731 54.840 0.164 0.000 0.818 335 L CB 1.634 43.764 42.059 0.118 0.000 1.337 335 L HN 0.221 nan 8.230 nan 0.000 0.438 336 N N -1.904 116.888 118.700 0.153 0.000 2.545 336 N HA 0.207 4.947 4.740 0.000 0.000 0.289 336 N C 0.353 175.942 175.510 0.132 0.000 1.279 336 N CA -0.399 52.727 53.050 0.127 0.000 0.824 336 N CB 1.679 40.199 38.487 0.055 0.000 1.395 336 N HN 0.616 nan 8.380 nan 0.000 0.526 337 S N -0.515 115.256 115.700 0.118 0.000 2.465 337 S HA -0.143 4.327 4.470 0.000 0.000 0.241 337 S C 0.966 175.625 174.600 0.098 0.000 1.000 337 S CA 0.136 58.406 58.200 0.115 0.000 0.964 337 S CB -0.514 62.763 63.200 0.128 0.000 0.763 337 S HN 0.543 nan 8.310 nan 0.000 0.512 338 L N 3.375 124.665 121.223 0.112 0.000 2.584 338 L HA 0.237 4.577 4.340 0.000 0.000 0.272 338 L C 1.085 177.977 176.870 0.038 0.000 1.195 338 L CA 1.173 56.081 54.840 0.113 0.000 0.920 338 L CB 0.509 42.691 42.059 0.205 0.000 1.173 338 L HN 0.465 nan 8.230 nan 0.000 0.489 339 T N -0.953 113.486 114.554 -0.191 0.000 3.280 339 T HA 0.096 4.446 4.350 0.000 0.000 0.256 339 T C 0.744 174.762 174.700 -1.137 0.000 0.995 339 T CA 0.353 62.128 62.100 -0.542 0.000 1.144 339 T CB -0.378 68.336 68.868 -0.258 0.000 1.140 339 T HN 0.458 nan 8.240 nan 0.000 0.423 340 T N 4.087 118.314 114.554 -0.545 0.000 2.800 340 T HA 0.354 4.704 4.350 0.000 0.000 0.266 340 T C -0.737 173.769 174.700 -0.325 0.000 0.939 340 T CA 0.041 61.901 62.100 -0.401 0.000 1.199 340 T CB -1.074 67.698 68.868 -0.160 0.000 0.899 340 T HN 0.191 nan 8.240 nan 0.000 0.555 341 F N 1.712 121.672 119.950 0.017 0.000 2.368 341 F HA 0.674 5.202 4.527 0.000 0.000 0.315 341 F C 1.053 176.845 175.800 -0.014 0.000 1.145 341 F CA -1.145 56.853 58.000 -0.003 0.000 1.095 341 F CB 0.938 39.942 39.000 0.006 0.000 1.286 341 F HN 0.500 nan 8.300 nan 0.000 0.530 342 S N -0.366 115.448 115.700 0.189 0.000 2.672 342 S HA 0.329 4.799 4.470 0.000 0.000 0.271 342 S C 0.340 174.962 174.600 0.038 0.000 1.171 342 S CA -0.510 57.740 58.200 0.083 0.000 0.817 342 S CB 1.110 64.336 63.200 0.043 0.000 1.150 342 S HN 0.647 nan 8.310 nan 0.000 0.478 343 K N 0.751 121.163 120.400 0.020 0.000 2.015 343 K HA -0.158 4.163 4.320 0.000 0.000 0.216 343 K C 1.507 178.099 176.600 -0.013 0.000 1.052 343 K CA 1.762 58.051 56.287 0.003 0.000 0.937 343 K CB -0.605 31.896 32.500 0.002 0.000 0.719 343 K HN 0.520 nan 8.250 nan 0.000 0.446 344 E N 1.301 121.491 120.200 -0.018 0.000 2.021 344 E HA -0.028 4.323 4.350 0.000 0.000 0.189 344 E C 0.576 177.105 176.600 -0.118 0.000 0.980 344 E CA 0.665 57.047 56.400 -0.030 0.000 0.803 344 E CB 0.044 29.740 29.700 -0.006 0.000 0.766 344 E HN 0.223 nan 8.360 nan 0.000 0.449 345 K N 2.426 122.735 120.400 -0.151 0.000 2.054 345 K HA 0.086 4.407 4.320 0.000 0.000 0.242 345 K C -0.321 176.130 176.600 -0.248 0.000 1.157 345 K CA -0.186 55.894 56.287 -0.346 0.000 1.079 345 K CB 0.054 32.468 32.500 -0.143 0.000 1.331 345 K HN -0.056 nan 8.250 nan 0.000 0.317 346 S N 0.362 115.864 115.700 -0.329 0.000 2.598 346 S HA -0.093 4.378 4.470 0.000 0.000 0.256 346 S C 1.434 175.906 174.600 -0.214 0.000 1.350 346 S CA -0.173 57.939 58.200 -0.148 0.000 0.984 346 S CB 1.232 64.433 63.200 0.001 0.000 0.930 346 S HN 0.719 nan 8.310 nan 0.000 0.577 347 S N 0.324 115.735 115.700 -0.481 0.000 2.489 347 S HA -0.006 4.464 4.470 0.000 0.000 0.228 347 S C 1.298 175.648 174.600 -0.417 0.000 0.995 347 S CA 0.646 58.115 58.200 -1.219 0.000 0.934 347 S CB -0.278 62.056 63.200 -1.442 0.000 0.771 347 S HN 0.578 nan 8.310 nan 0.000 0.522 348 K N 0.121 120.485 120.400 -0.060 0.000 2.360 348 K HA -0.012 4.308 4.320 0.000 0.000 0.201 348 K C 1.267 177.988 176.600 0.201 0.000 1.046 348 K CA 1.308 57.663 56.287 0.112 0.000 0.940 348 K CB -0.358 32.292 32.500 0.250 0.000 0.748 348 K HN 0.511 nan 8.250 nan 0.000 0.465 349 F N 0.748 120.669 119.950 -0.049 0.000 2.325 349 F HA -0.076 4.451 4.527 0.000 0.000 0.299 349 F C 2.574 178.389 175.800 0.024 0.000 1.090 349 F CA 0.260 58.243 58.000 -0.029 0.000 1.392 349 F CB 0.038 39.055 39.000 0.028 0.000 1.053 349 F HN -0.009 nan 8.300 nan 0.000 0.521 350 R N 1.494 122.159 120.500 0.274 0.000 2.139 350 R HA -0.147 4.193 4.340 0.000 0.000 0.243 350 R C 0.251 176.625 176.300 0.123 0.000 1.145 350 R CA 1.060 57.309 56.100 0.249 0.000 0.976 350 R CB -0.109 30.384 30.300 0.320 0.000 0.866 350 R HN 0.121 nan 8.270 nan 0.000 0.449 351 K N 0.450 120.889 120.400 0.064 0.000 2.298 351 K HA 0.053 4.373 4.320 0.000 0.000 0.280 351 K C 0.111 176.692 176.600 -0.031 0.000 1.032 351 K CA -0.093 56.205 56.287 0.018 0.000 0.958 351 K CB 0.848 33.347 32.500 -0.001 0.000 0.978 351 K HN 0.244 nan 8.250 nan 0.000 0.472 352 N N 1.622 120.314 118.700 -0.012 0.000 2.463 352 N HA -0.091 4.649 4.740 0.000 0.000 0.181 352 N C 1.406 176.869 175.510 -0.079 0.000 1.078 352 N CA 0.300 53.322 53.050 -0.047 0.000 0.902 352 N CB 0.213 38.705 38.487 0.008 0.000 0.970 352 N HN 0.440 nan 8.380 nan 0.000 0.451 353 K N 0.812 121.176 120.400 -0.060 0.000 2.097 353 K HA -0.103 4.217 4.320 0.000 0.000 0.206 353 K C 1.265 177.790 176.600 -0.125 0.000 1.049 353 K CA 1.144 57.390 56.287 -0.069 0.000 0.933 353 K CB 0.129 32.605 32.500 -0.040 0.000 0.717 353 K HN 0.042 nan 8.250 nan 0.000 0.442 354 I N 0.111 120.580 120.570 -0.167 0.000 2.277 354 I HA -0.161 4.009 4.170 0.000 0.000 0.243 354 I C 2.360 178.244 176.117 -0.389 0.000 1.094 354 I CA 0.945 62.076 61.300 -0.281 0.000 1.393 354 I CB -0.836 36.965 38.000 -0.331 0.000 1.078 354 I HN 0.072 nan 8.210 nan 0.000 0.417 355 S N 0.560 116.033 115.700 -0.378 0.000 2.389 355 S HA -0.293 4.178 4.470 0.000 0.000 0.229 355 S C 2.297 176.727 174.600 -0.284 0.000 1.048 355 S CA 1.781 59.751 58.200 -0.383 0.000 1.117 355 S CB -0.260 62.782 63.200 -0.263 0.000 1.020 355 S HN 0.304 nan 8.310 nan 0.000 0.430 356 R N 0.005 120.387 120.500 -0.197 0.000 2.211 356 R HA -0.060 4.280 4.340 0.000 0.000 0.240 356 R C 2.155 178.351 176.300 -0.174 0.000 1.144 356 R CA 1.443 57.449 56.100 -0.157 0.000 0.992 356 R CB -0.393 29.841 30.300 -0.111 0.000 0.869 356 R HN 0.514 nan 8.270 nan 0.000 0.462 357 I N 0.168 120.608 120.570 -0.216 0.000 2.206 357 I HA -0.244 3.926 4.170 0.000 0.000 0.239 357 I C 2.146 178.091 176.117 -0.286 0.000 1.078 357 I CA 0.951 62.120 61.300 -0.219 0.000 1.367 357 I CB -0.219 37.653 38.000 -0.213 0.000 1.078 357 I HN 0.104 nan 8.210 nan 0.000 0.413 358 L N 0.499 121.464 121.223 -0.430 0.000 2.042 358 L HA -0.258 4.082 4.340 0.000 0.000 0.210 358 L C 2.198 178.828 176.870 -0.400 0.000 1.076 358 L CA 1.369 55.829 54.840 -0.634 0.000 0.749 358 L CB -0.843 40.656 42.059 -0.934 0.000 0.893 358 L HN 0.287 nan 8.230 nan 0.000 0.432 359 D N 0.295 120.556 120.400 -0.231 0.000 2.077 359 D HA -0.143 4.497 4.640 0.000 0.000 0.193 359 D C 2.096 178.345 176.300 -0.086 0.000 0.989 359 D CA 1.604 55.555 54.000 -0.081 0.000 0.831 359 D CB -0.765 39.973 40.800 -0.104 0.000 0.979 359 D HN 0.286 nan 8.370 nan 0.000 0.449 360 G N 1.288 110.020 108.800 -0.114 0.000 2.649 360 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 360 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 360 G C 1.800 176.659 174.900 -0.069 0.000 1.189 360 G CA 1.191 46.235 45.100 -0.092 0.000 0.777 360 G HN 0.310 nan 8.290 nan 0.000 0.602 361 I N 0.782 121.318 120.570 -0.056 0.000 2.194 361 I HA -0.246 3.924 4.170 0.000 0.000 0.246 361 I C 2.703 178.790 176.117 -0.050 0.000 1.093 361 I CA 1.410 62.716 61.300 0.009 0.000 1.355 361 I CB -0.345 37.625 38.000 -0.050 0.000 1.046 361 I HN 0.220 nan 8.210 nan 0.000 0.413 362 N N 1.438 120.138 118.700 -0.001 0.000 2.142 362 N HA -0.176 4.565 4.740 0.000 0.000 0.186 362 N C 1.486 176.949 175.510 -0.079 0.000 1.023 362 N CA 1.764 54.855 53.050 0.069 0.000 0.852 362 N CB -0.290 38.369 38.487 0.287 0.000 0.998 362 N HN 0.467 nan 8.380 nan 0.000 0.424 363 N N 0.159 118.790 118.700 -0.114 0.000 2.084 363 N HA -0.121 4.619 4.740 0.000 0.000 0.190 363 N C 0.881 176.229 175.510 -0.270 0.000 1.030 363 N CA 1.274 54.211 53.050 -0.190 0.000 0.849 363 N CB -0.088 38.289 38.487 -0.184 0.000 1.012 363 N HN 0.211 nan 8.380 nan 0.000 0.423 364 D N 0.023 120.239 120.400 -0.306 0.000 2.178 364 D HA -0.092 4.548 4.640 0.000 0.000 0.201 364 D C 1.841 177.769 176.300 -0.621 0.000 0.980 364 D CA 1.030 54.739 54.000 -0.486 0.000 0.842 364 D CB -0.542 39.909 40.800 -0.582 0.000 0.948 364 D HN 0.187 nan 8.370 nan 0.000 0.472 365 T N 1.079 115.331 114.554 -0.503 0.000 2.665 365 T HA -0.203 4.147 4.350 0.000 0.000 0.268 365 T C 1.921 176.432 174.700 -0.316 0.000 1.035 365 T CA 1.724 63.576 62.100 -0.413 0.000 1.151 365 T CB -0.113 68.629 68.868 -0.210 0.000 0.862 365 T HN 0.382 nan 8.240 nan 0.000 0.438 366 R N 1.060 121.406 120.500 -0.255 0.000 2.055 366 R HA 0.145 4.485 4.340 0.000 0.000 0.226 366 R C 2.573 178.734 176.300 -0.232 0.000 1.135 366 R CA 0.802 56.783 56.100 -0.198 0.000 0.959 366 R CB -0.505 29.690 30.300 -0.175 0.000 0.854 366 R HN 0.179 nan 8.270 nan 0.000 0.431 367 R N 1.235 121.552 120.500 -0.305 0.000 2.096 367 R HA -0.135 4.205 4.340 0.000 0.000 0.240 367 R C 1.768 177.897 176.300 -0.286 0.000 1.139 367 R CA 2.229 58.136 56.100 -0.322 0.000 0.952 367 R CB -0.405 29.667 30.300 -0.380 0.000 0.854 367 R HN 0.469 nan 8.270 nan 0.000 0.436 368 N N -0.096 118.349 118.700 -0.424 0.000 2.084 368 N HA -0.151 4.590 4.740 0.000 0.000 0.190 368 N C 1.965 177.348 175.510 -0.211 0.000 1.030 368 N CA 1.496 54.221 53.050 -0.543 0.000 0.849 368 N CB -0.116 37.563 38.487 -1.347 0.000 1.012 368 N HN 0.218 nan 8.380 nan 0.000 0.423 369 I N 1.149 121.645 120.570 -0.124 0.000 2.286 369 I HA -0.243 3.928 4.170 0.000 0.000 0.248 369 I C 2.044 178.209 176.117 0.079 0.000 1.115 369 I CA 0.850 62.219 61.300 0.115 0.000 1.392 369 I CB -0.219 37.813 38.000 0.052 0.000 1.065 369 I HN 0.170 nan 8.210 nan 0.000 0.418 370 L N 0.331 121.557 121.223 0.005 0.000 2.042 370 L HA -0.264 4.076 4.340 0.000 0.000 0.210 370 L C 2.217 179.117 176.870 0.050 0.000 1.076 370 L CA 1.375 56.231 54.840 0.025 0.000 0.749 370 L CB -0.747 41.301 42.059 -0.018 0.000 0.893 370 L HN 0.281 nan 8.230 nan 0.000 0.432 371 D N 0.209 120.630 120.400 0.034 0.000 2.104 371 D HA -0.187 4.454 4.640 0.000 0.000 0.194 371 D C 2.222 178.588 176.300 0.111 0.000 0.994 371 D CA 1.621 55.659 54.000 0.063 0.000 0.830 371 D CB -0.159 40.667 40.800 0.042 0.000 0.959 371 D HN 0.320 nan 8.370 nan 0.000 0.452 372 A N 1.066 123.992 122.820 0.176 0.000 1.908 372 A HA -0.171 4.149 4.320 0.000 0.000 0.218 372 A C 2.211 179.877 177.584 0.137 0.000 1.181 372 A CA 0.970 53.127 52.037 0.200 0.000 0.627 372 A CB -0.525 18.645 19.000 0.284 0.000 0.818 372 A HN 0.121 nan 8.150 nan 0.000 0.445 373 I N 0.813 121.456 120.570 0.122 0.000 2.076 373 I HA -0.268 3.902 4.170 0.000 0.000 0.237 373 I C 2.381 178.542 176.117 0.074 0.000 1.059 373 I CA 2.256 63.617 61.300 0.102 0.000 1.317 373 I CB -1.314 36.756 38.000 0.115 0.000 1.037 373 I HN 0.595 nan 8.210 nan 0.000 0.398 374 K N 0.755 121.197 120.400 0.070 0.000 2.574 374 K HA -0.120 4.200 4.320 0.000 0.000 0.193 374 K C 1.628 178.258 176.600 0.050 0.000 1.035 374 K CA 0.952 57.272 56.287 0.055 0.000 0.982 374 K CB 0.079 32.612 32.500 0.055 0.000 0.795 374 K HN 0.357 nan 8.250 nan 0.000 0.491 375 E N 1.226 121.460 120.200 0.057 0.000 2.290 375 E HA 0.000 4.350 4.350 0.000 0.000 0.199 375 E C 1.602 178.222 176.600 0.034 0.000 0.912 375 E CA 0.164 56.594 56.400 0.051 0.000 0.924 375 E CB 0.284 30.027 29.700 0.072 0.000 0.901 375 E HN 0.156 nan 8.360 nan 0.000 0.487 376 R N 1.593 122.109 120.500 0.026 0.000 2.189 376 R HA -0.000 4.340 4.340 0.000 0.000 0.218 376 R C 2.172 178.465 176.300 -0.011 0.000 1.074 376 R CA 1.079 57.170 56.100 -0.015 0.000 0.991 376 R CB -0.169 30.095 30.300 -0.061 0.000 0.883 376 R HN 0.019 nan 8.270 nan 0.000 0.457 377 K N -0.081 120.325 120.400 0.010 0.000 2.167 377 K HA -0.080 4.241 4.320 0.000 0.000 0.203 377 K C 0.430 177.036 176.600 0.009 0.000 1.052 377 K CA 1.493 57.786 56.287 0.010 0.000 0.956 377 K CB 0.133 32.647 32.500 0.022 0.000 0.735 377 K HN 0.046 nan 8.250 nan 0.000 0.451 378 D N 0.256 120.664 120.400 0.014 0.000 2.348 378 D HA -0.053 4.587 4.640 0.000 0.000 0.216 378 D C 1.037 177.342 176.300 0.007 0.000 0.970 378 D CA 0.732 54.740 54.000 0.013 0.000 0.889 378 D CB 0.337 41.148 40.800 0.019 0.000 0.912 378 D HN 0.311 nan 8.370 nan 0.000 0.524 379 A N -0.140 122.681 122.820 0.002 0.000 2.348 379 A HA 0.125 4.445 4.320 0.000 0.000 0.224 379 A C 0.751 178.329 177.584 -0.010 0.000 1.227 379 A CA -0.080 51.955 52.037 -0.004 0.000 0.885 379 A CB -0.540 18.455 19.000 -0.009 0.000 0.933 379 A HN 0.254 nan 8.150 nan 0.000 0.506 380 N N -0.909 117.786 118.700 -0.009 0.000 2.780 380 N HA -0.144 4.596 4.740 0.000 0.000 0.248 380 N C -0.446 175.051 175.510 -0.021 0.000 1.102 380 N CA 0.834 53.878 53.050 -0.011 0.000 0.697 380 N CB -0.847 37.635 38.487 -0.008 0.000 1.028 380 N HN 0.340 nan 8.380 nan 0.000 0.554 381 T N -0.476 114.059 114.554 -0.032 0.000 3.415 381 T HA 0.116 4.466 4.350 0.000 0.000 0.282 381 T C -0.683 173.978 174.700 -0.064 0.000 1.007 381 T CA -0.524 61.544 62.100 -0.054 0.000 0.958 381 T CB 0.107 68.929 68.868 -0.077 0.000 1.171 381 T HN 0.181 nan 8.240 nan 0.000 0.500 382 D N 2.017 122.397 120.400 -0.033 0.000 2.836 382 D HA -0.054 4.586 4.640 0.000 0.000 0.220 382 D C 0.276 176.560 176.300 -0.025 0.000 1.094 382 D CA 0.605 54.596 54.000 -0.016 0.000 0.820 382 D CB 0.326 41.130 40.800 0.005 0.000 1.171 382 D HN 0.437 nan 8.370 nan 0.000 0.507 383 I N 5.035 125.599 120.570 -0.011 0.000 2.671 383 I HA 0.046 4.216 4.170 0.000 0.000 0.285 383 I C -1.488 174.701 176.117 0.119 0.000 1.148 383 I CA -1.508 59.794 61.300 0.003 0.000 1.386 383 I CB -0.249 37.778 38.000 0.045 0.000 1.406 383 I HN 0.201 nan 8.210 nan 0.000 0.540 384 P HA -0.006 nan 4.420 nan 0.000 0.267 384 P C -0.251 177.146 177.300 0.162 0.000 1.200 384 P CA -0.349 62.805 63.100 0.089 0.000 0.772 384 P CB 0.935 32.662 31.700 0.046 0.000 0.855 385 A N 1.901 124.746 122.820 0.041 0.000 3.105 385 A HA 0.196 4.517 4.320 0.000 0.000 0.272 385 A C 0.458 178.024 177.584 -0.029 0.000 1.466 385 A CA -0.237 51.748 52.037 -0.087 0.000 1.101 385 A CB -1.097 17.791 19.000 -0.186 0.000 1.065 385 A HN 0.629 nan 8.150 nan 0.000 0.643 386 D N -1.573 118.869 120.400 0.070 0.000 2.726 386 D HA 0.141 4.781 4.640 0.000 0.000 0.241 386 D C 1.024 177.393 176.300 0.116 0.000 1.150 386 D CA 0.107 54.145 54.000 0.064 0.000 1.089 386 D CB -0.274 40.553 40.800 0.046 0.000 1.260 386 D HN 0.224 nan 8.370 nan 0.000 0.637 387 E N -0.093 120.160 120.200 0.088 0.000 2.152 387 E HA -0.146 4.204 4.350 0.000 0.000 0.192 387 E C 1.112 177.776 176.600 0.108 0.000 0.983 387 E CA 0.844 57.301 56.400 0.095 0.000 0.818 387 E CB -0.516 29.221 29.700 0.063 0.000 0.758 387 E HN 0.292 nan 8.360 nan 0.000 0.467 388 N N 1.118 119.873 118.700 0.092 0.000 2.244 388 N HA -0.060 4.681 4.740 0.000 0.000 0.183 388 N C 1.876 177.460 175.510 0.124 0.000 1.016 388 N CA 1.395 54.497 53.050 0.086 0.000 0.866 388 N CB -0.325 38.190 38.487 0.048 0.000 0.980 388 N HN 0.348 nan 8.380 nan 0.000 0.430 389 G N 0.292 109.194 108.800 0.169 0.000 2.404 389 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 389 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 389 G C 1.575 176.582 174.900 0.179 0.000 1.174 389 G CA 0.669 45.905 45.100 0.227 0.000 0.780 389 G HN 0.131 nan 8.290 nan 0.000 0.537 390 V N 0.389 120.480 119.914 0.296 0.000 2.233 390 V HA -0.238 3.882 4.120 0.000 0.000 0.247 390 V C 2.950 179.091 176.094 0.078 0.000 1.050 390 V CA 2.097 64.519 62.300 0.204 0.000 1.010 390 V CB -0.520 31.447 31.823 0.239 0.000 0.637 390 V HN 0.265 nan 8.190 nan 0.000 0.444 391 Q N -0.904 118.955 119.800 0.098 0.000 2.077 391 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 391 Q C 2.097 178.123 176.000 0.042 0.000 0.989 391 Q CA 2.217 58.059 55.803 0.065 0.000 0.853 391 Q CB -0.636 28.146 28.738 0.073 0.000 0.907 391 Q HN 0.664 nan 8.270 nan 0.000 0.418 392 F N 0.722 120.628 119.950 -0.073 0.000 2.043 392 F HA -0.240 4.287 4.527 0.000 0.000 0.297 392 F C 2.195 177.890 175.800 -0.175 0.000 1.121 392 F CA 1.589 59.519 58.000 -0.117 0.000 1.199 392 F CB -0.551 38.375 39.000 -0.122 0.000 0.968 392 F HN 0.030 nan 8.300 nan 0.000 0.478 393 I N -0.176 120.267 120.570 -0.211 0.000 2.163 393 I HA -0.312 3.858 4.170 0.000 0.000 0.243 393 I C 2.429 178.402 176.117 -0.240 0.000 1.085 393 I CA 1.435 62.536 61.300 -0.331 0.000 1.347 393 I CB -0.684 37.101 38.000 -0.357 0.000 1.044 393 I HN 0.315 nan 8.210 nan 0.000 0.408 394 L N 0.543 121.691 121.223 -0.125 0.000 1.990 394 L HA -0.172 4.168 4.340 0.000 0.000 0.213 394 L C 1.881 178.712 176.870 -0.066 0.000 1.072 394 L CA 1.586 56.400 54.840 -0.044 0.000 0.755 394 L CB -0.661 41.400 42.059 0.004 0.000 0.889 394 L HN 0.167 nan 8.230 nan 0.000 0.432 398 T N 1.602 116.249 114.554 0.155 0.000 2.684 398 T HA -0.111 4.240 4.350 0.000 0.000 0.267 398 T C 1.686 176.488 174.700 0.171 0.000 1.036 398 T CA 1.942 64.162 62.100 0.200 0.000 1.148 398 T CB -0.227 68.753 68.868 0.187 0.000 0.863 398 T HN 0.411 nan 8.240 nan 0.000 0.436 399 A N 0.690 123.601 122.820 0.152 0.000 1.892 399 A HA -0.173 4.147 4.320 0.000 0.000 0.218 399 A C 2.066 179.680 177.584 0.051 0.000 1.188 399 A CA 2.039 54.148 52.037 0.120 0.000 0.631 399 A CB -1.167 17.879 19.000 0.076 0.000 0.822 399 A HN 0.626 nan 8.150 nan 0.000 0.447 400 Y N 0.308 120.606 120.300 -0.003 0.000 2.070 400 Y HA -0.232 4.318 4.550 0.000 0.000 0.280 400 Y C 2.110 177.922 175.900 -0.146 0.000 1.148 400 Y CA 1.891 59.955 58.100 -0.060 0.000 1.125 400 Y CB -0.399 38.044 38.460 -0.027 0.000 0.975 400 Y HN 0.177 nan 8.280 nan 0.000 0.492 401 L N 1.019 122.131 121.223 -0.186 0.000 2.013 401 L HA -0.313 4.027 4.340 0.000 0.000 0.212 401 L C 2.142 178.700 176.870 -0.520 0.000 1.073 401 L CA 2.043 56.554 54.840 -0.549 0.000 0.753 401 L CB -1.701 39.829 42.059 -0.882 0.000 0.890 401 L HN 0.438 nan 8.230 nan 0.000 0.432 402 N N -0.399 118.183 118.700 -0.196 0.000 2.104 402 N HA -0.190 4.550 4.740 0.000 0.000 0.190 402 N C 1.754 177.208 175.510 -0.094 0.000 1.024 402 N CA 0.884 53.936 53.050 0.004 0.000 0.853 402 N CB -0.103 38.464 38.487 0.133 0.000 1.008 402 N HN 0.307 nan 8.380 nan 0.000 0.424 403 E N 1.179 121.282 120.200 -0.162 0.000 2.058 403 E HA -0.102 4.248 4.350 0.000 0.000 0.194 403 E C 2.182 178.642 176.600 -0.234 0.000 0.997 403 E CA 0.534 56.824 56.400 -0.183 0.000 0.801 403 E CB -0.295 29.273 29.700 -0.219 0.000 0.746 403 E HN 0.378 nan 8.360 nan 0.000 0.450 404 L N 0.403 121.405 121.223 -0.369 0.000 2.191 404 L HA -0.198 4.142 4.340 0.000 0.000 0.212 404 L C 2.738 179.484 176.870 -0.208 0.000 1.103 404 L CA 1.055 55.691 54.840 -0.339 0.000 0.769 404 L CB -0.278 41.502 42.059 -0.466 0.000 0.908 404 L HN 0.195 nan 8.230 nan 0.000 0.438 405 Q N 0.029 119.731 119.800 -0.165 0.000 2.083 405 Q HA -0.193 4.147 4.340 0.000 0.000 0.198 405 Q C 1.640 177.613 176.000 -0.046 0.000 0.969 405 Q CA 1.553 57.316 55.803 -0.067 0.000 0.838 405 Q CB 0.215 28.967 28.738 0.023 0.000 0.900 405 Q HN 0.402 nan 8.270 nan 0.000 0.436 406 D N 0.139 120.510 120.400 -0.048 0.000 2.117 406 D HA -0.138 4.503 4.640 0.000 0.000 0.197 406 D C 1.927 178.199 176.300 -0.046 0.000 0.987 406 D CA 1.658 55.637 54.000 -0.035 0.000 0.829 406 D CB -0.284 40.497 40.800 -0.031 0.000 0.961 406 D HN 0.339 nan 8.370 nan 0.000 0.460 407 S N -0.777 114.879 115.700 -0.073 0.000 2.555 407 S HA 0.171 4.642 4.470 0.000 0.000 0.230 407 S C 1.699 176.262 174.600 -0.061 0.000 0.978 407 S CA 0.629 58.787 58.200 -0.070 0.000 0.934 407 S CB -0.105 63.038 63.200 -0.095 0.000 0.766 407 S HN 0.362 nan 8.310 nan 0.000 0.533 408 G N 0.367 109.132 108.800 -0.058 0.000 2.149 408 G HA2 -0.120 3.840 3.960 0.000 0.000 0.235 408 G HA3 -0.120 3.840 3.960 0.000 0.000 0.235 408 G C 0.661 175.528 174.900 -0.055 0.000 1.018 408 G CA 0.084 45.157 45.100 -0.045 0.000 0.728 408 G HN 1.071 nan 8.290 nan 0.000 0.508 409 A N -0.706 122.065 122.820 -0.082 0.000 1.956 409 A HA 0.701 5.021 4.320 0.000 0.000 0.212 409 A C 1.230 178.763 177.584 -0.084 0.000 1.188 409 A CA 1.511 53.492 52.037 -0.094 0.000 0.675 409 A CB 0.027 18.946 19.000 -0.135 0.000 0.845 409 A HN 1.609 nan 8.150 nan 0.000 0.455 410 I N -2.772 117.747 120.570 -0.085 0.000 2.828 410 I HA 0.711 4.881 4.170 0.000 0.000 0.302 410 I C -0.523 175.587 176.117 -0.012 0.000 1.101 410 I CA -0.650 60.618 61.300 -0.055 0.000 1.031 410 I CB 2.434 40.377 38.000 -0.094 0.000 1.231 410 I HN 0.070 nan 8.210 nan 0.000 0.427 411 T N -0.721 113.847 114.554 0.024 0.000 2.907 411 T HA 0.466 4.816 4.350 0.000 0.000 0.290 411 T C 0.040 174.788 174.700 0.080 0.000 1.066 411 T CA -0.768 61.360 62.100 0.047 0.000 1.012 411 T CB 1.375 70.259 68.868 0.027 0.000 1.184 411 T HN 0.800 nan 8.240 nan 0.000 0.522 412 N N -0.128 118.617 118.700 0.074 0.000 2.738 412 N HA -0.164 4.576 4.740 0.000 0.000 0.249 412 N C -1.075 174.504 175.510 0.114 0.000 1.047 412 N CA 0.377 53.466 53.050 0.065 0.000 0.707 412 N CB -1.241 37.270 38.487 0.039 0.000 0.937 412 N HN 0.699 nan 8.380 nan 0.000 0.545 413 F N 1.758 121.703 119.950 -0.008 0.000 2.371 413 F HA 0.349 4.876 4.527 0.000 0.000 0.363 413 F C 0.203 176.004 175.800 0.001 0.000 1.122 413 F CA -1.576 56.421 58.000 -0.004 0.000 1.129 413 F CB 0.669 39.662 39.000 -0.012 0.000 1.173 413 F HN -0.058 nan 8.300 nan 0.000 0.489 414 D N 3.766 123.820 120.400 -0.577 0.000 2.443 414 D HA 0.203 4.843 4.640 0.000 0.000 0.221 414 D C 0.736 176.566 176.300 -0.783 0.000 1.097 414 D CA -0.044 53.626 54.000 -0.551 0.000 0.865 414 D CB 1.246 41.904 40.800 -0.237 0.000 1.034 414 D HN 0.528 nan 8.370 nan 0.000 0.511 415 S N 1.681 116.862 115.700 -0.865 0.000 2.461 415 S HA -0.183 4.287 4.470 0.000 0.000 0.246 415 S C 1.531 175.991 174.600 -0.232 0.000 1.007 415 S CA 1.303 59.184 58.200 -0.531 0.000 0.976 415 S CB -0.122 62.936 63.200 -0.237 0.000 0.763 415 S HN 0.606 nan 8.310 nan 0.000 0.508 416 T N 1.958 116.387 114.554 -0.208 0.000 2.824 416 T HA 0.228 4.578 4.350 0.000 0.000 0.238 416 T C 1.233 175.900 174.700 -0.056 0.000 1.067 416 T CA 0.815 62.857 62.100 -0.098 0.000 1.286 416 T CB -0.260 68.559 68.868 -0.080 0.000 0.980 416 T HN 0.371 nan 8.240 nan 0.000 0.414 417 A N 1.302 124.091 122.820 -0.051 0.000 3.293 417 A HA 0.453 4.773 4.320 0.000 0.000 0.282 417 A C 0.102 177.701 177.584 0.025 0.000 1.394 417 A CA -0.279 51.758 52.037 0.001 0.000 1.118 417 A CB -0.288 18.716 19.000 0.007 0.000 1.133 417 A HN 0.355 nan 8.150 nan 0.000 0.627 418 D N -0.972 119.452 120.400 0.041 0.000 2.292 418 D HA 0.160 4.800 4.640 0.000 0.000 0.322 418 D C -0.677 175.746 176.300 0.204 0.000 1.087 418 D CA 0.260 54.336 54.000 0.127 0.000 0.857 418 D CB 0.731 41.602 40.800 0.118 0.000 1.445 418 D HN 0.449 nan 8.370 nan 0.000 0.528 419 I N 1.364 122.038 120.570 0.173 0.000 2.571 419 I HA 0.442 4.612 4.170 0.000 0.000 0.289 419 I C -1.396 174.790 176.117 0.115 0.000 1.115 419 I CA -0.148 61.258 61.300 0.176 0.000 1.045 419 I CB 1.842 40.008 38.000 0.278 0.000 1.238 419 I HN -0.061 nan 8.210 nan 0.000 0.424 420 T N 4.459 119.070 114.554 0.095 0.000 2.933 420 T HA 0.855 5.205 4.350 0.000 0.000 0.305 420 T C -1.179 173.573 174.700 0.085 0.000 1.092 420 T CA -0.717 61.436 62.100 0.087 0.000 1.008 420 T CB 1.431 70.354 68.868 0.093 0.000 1.102 420 T HN 0.391 nan 8.240 nan 0.000 0.469 421 V N 2.162 122.130 119.914 0.090 0.000 2.735 421 V HA 0.928 5.048 4.120 0.000 0.000 0.310 421 V C 0.087 176.262 176.094 0.135 0.000 1.061 421 V CA -0.627 61.741 62.300 0.112 0.000 0.913 421 V CB 1.621 33.504 31.823 0.100 0.000 1.005 421 V HN 1.398 nan 8.190 nan 0.000 0.428 422 S N 3.498 119.296 115.700 0.163 0.000 2.819 422 S HA 0.766 5.236 4.470 0.000 0.000 0.299 422 S C -1.467 173.212 174.600 0.132 0.000 1.192 422 S CA -0.914 57.369 58.200 0.138 0.000 0.847 422 S CB 1.505 64.760 63.200 0.090 0.000 1.224 422 S HN 0.366 nan 8.310 nan 0.000 0.537 423 L N 2.303 123.554 121.223 0.048 0.000 2.357 423 L HA 0.495 4.835 4.340 0.000 0.000 0.273 423 L C 1.138 177.979 176.870 -0.049 0.000 1.080 423 L CA -0.243 54.566 54.840 -0.050 0.000 0.803 423 L CB 0.605 42.624 42.059 -0.067 0.000 1.174 423 L HN 0.973 nan 8.230 nan 0.000 0.443 424 N N 2.115 120.753 118.700 -0.104 0.000 2.678 424 N HA -0.133 4.607 4.740 0.000 0.000 0.199 424 N C 0.859 176.340 175.510 -0.048 0.000 1.353 424 N CA 0.483 53.491 53.050 -0.069 0.000 0.916 424 N CB -0.162 38.266 38.487 -0.099 0.000 1.057 424 N HN 0.523 nan 8.380 nan 0.000 0.449 425 N N -0.846 117.830 118.700 -0.039 0.000 2.927 425 N HA -0.250 4.490 4.740 0.000 0.000 0.220 425 N C -0.456 175.034 175.510 -0.034 0.000 0.845 425 N CA 1.451 54.485 53.050 -0.027 0.000 1.089 425 N CB -1.102 37.376 38.487 -0.016 0.000 0.994 425 N HN 0.503 nan 8.380 nan 0.000 0.616 426 N N 0.836 119.507 118.700 -0.048 0.000 2.200 426 N HA 0.113 4.853 4.740 0.000 0.000 0.224 426 N C 0.640 176.108 175.510 -0.069 0.000 1.179 426 N CA 0.854 53.875 53.050 -0.048 0.000 0.877 426 N CB 0.835 39.296 38.487 -0.044 0.000 1.072 426 N HN 0.291 nan 8.380 nan 0.000 0.519 427 V N 0.245 120.105 119.914 -0.089 0.000 4.931 427 V HA -0.258 3.862 4.120 0.000 0.000 0.254 427 V C 0.170 176.170 176.094 -0.156 0.000 0.620 427 V CA 1.803 64.028 62.300 -0.126 0.000 0.715 427 V CB -2.141 29.631 31.823 -0.085 0.000 0.589 427 V HN 0.471 nan 8.190 nan 0.000 0.982 428 D N -1.049 119.253 120.400 -0.164 0.000 2.540 428 D HA 0.492 5.132 4.640 0.000 0.000 0.229 428 D C 0.596 176.783 176.300 -0.189 0.000 1.250 428 D CA 0.702 54.614 54.000 -0.148 0.000 0.817 428 D CB 1.167 41.918 40.800 -0.082 0.000 1.060 428 D HN 1.362 nan 8.370 nan 0.000 0.508 429 G N -0.373 108.244 108.800 -0.304 0.000 2.576 429 G HA2 0.481 4.441 3.960 0.000 0.000 0.290 429 G HA3 0.481 4.441 3.960 0.000 0.000 0.290 429 G C -1.942 172.684 174.900 -0.457 0.000 1.442 429 G CA -0.950 43.972 45.100 -0.296 0.000 0.792 429 G HN -0.012 nan 8.290 nan 0.000 0.491 430 F N -0.219 119.744 119.950 0.022 0.000 2.480 430 F HA 0.691 5.218 4.527 0.000 0.000 0.329 430 F C 0.462 176.273 175.800 0.018 0.000 1.091 430 F CA -0.756 57.260 58.000 0.027 0.000 0.972 430 F CB 2.211 41.237 39.000 0.043 0.000 1.150 430 F HN 0.124 nan 8.300 nan 0.000 0.467 431 I N 3.224 123.914 120.570 0.199 0.000 2.378 431 I HA 0.442 4.612 4.170 0.000 0.000 0.291 431 I C -1.087 175.099 176.117 0.116 0.000 0.992 431 I CA -0.901 60.469 61.300 0.116 0.000 1.154 431 I CB 1.775 39.821 38.000 0.077 0.000 1.315 431 I HN 0.202 nan 8.210 nan 0.000 0.448 432 V N 6.183 126.141 119.914 0.073 0.000 2.350 432 V HA 0.325 4.446 4.120 0.000 0.000 0.285 432 V C -0.240 175.856 176.094 0.004 0.000 1.014 432 V CA -0.647 61.683 62.300 0.050 0.000 0.831 432 V CB 1.247 33.091 31.823 0.035 0.000 1.000 432 V HN 0.716 nan 8.190 nan 0.000 0.433 433 N N 5.057 123.757 118.700 0.001 0.000 2.430 433 N HA 0.714 5.455 4.740 0.000 0.000 0.292 433 N C -0.975 174.479 175.510 -0.093 0.000 1.051 433 N CA -0.761 52.225 53.050 -0.106 0.000 0.917 433 N CB 1.622 40.101 38.487 -0.012 0.000 1.164 433 N HN 0.768 nan 8.380 nan 0.000 0.484 434 Q N 0.066 119.747 119.800 -0.198 0.000 2.353 434 Q HA 0.436 4.776 4.340 0.000 0.000 0.275 434 Q C -1.692 174.279 176.000 -0.048 0.000 1.029 434 Q CA -0.978 54.799 55.803 -0.044 0.000 0.848 434 Q CB 1.658 30.415 28.738 0.031 0.000 1.390 434 Q HN 0.248 nan 8.270 nan 0.000 0.401 435 S N 2.703 118.454 115.700 0.085 0.000 2.520 435 S HA 0.502 4.972 4.470 0.000 0.000 0.324 435 S C -0.311 174.379 174.600 0.150 0.000 1.069 435 S CA -0.563 57.724 58.200 0.145 0.000 1.121 435 S CB 0.266 63.583 63.200 0.194 0.000 0.971 435 S HN 0.409 nan 8.310 nan 0.000 0.463 436 I N 2.248 122.886 120.570 0.112 0.000 2.707 436 I HA 0.519 4.690 4.170 0.000 0.000 0.309 436 I C 0.381 176.577 176.117 0.132 0.000 1.001 436 I CA -0.930 60.418 61.300 0.080 0.000 1.129 436 I CB 1.434 39.410 38.000 -0.039 0.000 1.308 436 I HN 0.562 nan 8.210 nan 0.000 0.466 437 E N 4.854 125.115 120.200 0.102 0.000 2.255 437 E HA 0.423 4.773 4.350 0.000 0.000 0.256 437 E C -2.648 174.004 176.600 0.087 0.000 0.887 437 E CA -1.856 54.618 56.400 0.123 0.000 0.782 437 E CB 2.250 31.988 29.700 0.064 0.000 1.214 437 E HN 0.226 nan 8.360 nan 0.000 0.417 438 P HA -0.065 nan 4.420 nan 0.000 0.271 438 P C 1.163 178.484 177.300 0.035 0.000 1.220 438 P CA -0.164 62.953 63.100 0.029 0.000 0.768 438 P CB 0.920 32.620 31.700 0.000 0.000 0.848 439 V N 1.976 121.891 119.914 0.002 0.000 2.300 439 V HA -0.321 3.799 4.120 0.000 0.000 0.247 439 V C 0.534 176.640 176.094 0.019 0.000 1.018 439 V CA 1.967 64.270 62.300 0.005 0.000 1.089 439 V CB -1.823 29.995 31.823 -0.009 0.000 0.741 439 V HN 0.415 nan 8.190 nan 0.000 0.500 440 D N 2.343 122.754 120.400 0.018 0.000 2.517 440 D HA 0.532 5.172 4.640 0.000 0.000 0.220 440 D C 0.214 176.540 176.300 0.043 0.000 1.158 440 D CA 1.107 55.122 54.000 0.025 0.000 0.992 440 D CB 0.032 40.843 40.800 0.019 0.000 1.058 440 D HN 0.982 nan 8.370 nan 0.000 0.516 441 S N -0.713 115.019 115.700 0.054 0.000 2.194 441 S HA 0.242 4.713 4.470 0.000 0.000 0.249 441 S C 0.280 174.909 174.600 0.048 0.000 0.777 441 S CA -1.195 57.054 58.200 0.082 0.000 0.947 441 S CB -0.029 63.276 63.200 0.174 0.000 1.282 441 S HN 0.246 nan 8.310 nan 0.000 0.383 442 G N 1.663 110.471 108.800 0.014 0.000 2.764 442 G HA2 0.405 4.365 3.960 0.000 0.000 0.278 442 G HA3 0.405 4.365 3.960 0.000 0.000 0.278 442 G C -0.031 174.825 174.900 -0.073 0.000 0.686 442 G CA 0.292 45.380 45.100 -0.020 0.000 2.105 442 G HN 0.914 nan 8.290 nan 0.000 0.562 443 E N 0.821 120.940 120.200 -0.135 0.000 2.597 443 E HA 0.142 4.492 4.350 0.000 0.000 0.310 443 E C -0.846 175.446 176.600 -0.514 0.000 0.970 443 E CA -0.719 55.481 56.400 -0.333 0.000 0.819 443 E CB 1.205 30.633 29.700 -0.453 0.000 1.267 443 E HN 0.184 nan 8.360 nan 0.000 0.411 444 K N 3.414 123.593 120.400 -0.369 0.000 2.234 444 K HA 0.372 4.692 4.320 0.000 0.000 0.282 444 K C -0.919 175.483 176.600 -0.331 0.000 1.039 444 K CA -0.311 55.841 56.287 -0.226 0.000 0.928 444 K CB 0.671 33.146 32.500 -0.042 0.000 1.039 444 K HN 0.207 nan 8.250 nan 0.000 0.470 445 F N 1.880 121.890 119.950 0.100 0.000 2.422 445 F HA 0.235 4.762 4.527 0.000 0.000 0.333 445 F C -0.012 175.931 175.800 0.238 0.000 1.095 445 F CA -0.936 57.167 58.000 0.172 0.000 1.038 445 F CB 0.703 39.771 39.000 0.114 0.000 1.156 445 F HN 0.400 nan 8.300 nan 0.000 0.483 446 Y N 3.021 123.558 120.300 0.395 0.000 2.326 446 Y HA 0.540 5.090 4.550 0.000 0.000 0.337 446 Y C -1.555 174.666 175.900 0.536 0.000 1.023 446 Y CA -0.870 57.435 58.100 0.342 0.000 1.143 446 Y CB 0.440 39.028 38.460 0.213 0.000 1.183 446 Y HN 0.438 nan 8.280 nan 0.000 0.485 447 F N 3.443 123.200 119.950 -0.321 0.000 2.556 447 F HA 0.441 4.968 4.527 0.000 0.000 0.314 447 F C -0.409 175.168 175.800 -0.372 0.000 1.106 447 F CA -0.895 56.984 58.000 -0.202 0.000 0.911 447 F CB 2.300 41.246 39.000 -0.090 0.000 1.190 447 F HN 0.366 nan 8.300 nan 0.000 0.448 448 T N 2.767 117.183 114.554 -0.230 0.000 2.890 448 T HA 0.606 4.956 4.350 0.000 0.000 0.295 448 T C -0.976 173.653 174.700 -0.117 0.000 0.993 448 T CA -0.218 61.795 62.100 -0.146 0.000 0.979 448 T CB 0.602 69.457 68.868 -0.023 0.000 0.967 448 T HN 0.556 nan 8.240 nan 0.000 0.441 449 T N 4.643 119.157 114.554 -0.068 0.000 2.829 449 T HA 0.495 4.845 4.350 0.000 0.000 0.280 449 T C -0.758 173.931 174.700 -0.018 0.000 0.999 449 T CA -0.679 61.385 62.100 -0.061 0.000 0.983 449 T CB 1.647 70.480 68.868 -0.058 0.000 0.968 449 T HN 0.715 nan 8.240 nan 0.000 0.446 450 E N 2.173 122.362 120.200 -0.018 0.000 2.171 450 E HA 0.572 4.923 4.350 0.000 0.000 0.271 450 E C -1.471 175.140 176.600 0.018 0.000 0.916 450 E CA -0.736 55.672 56.400 0.014 0.000 0.774 450 E CB 1.128 30.830 29.700 0.003 0.000 1.128 450 E HN 0.320 nan 8.360 nan 0.000 0.403 451 V N 5.454 125.408 119.914 0.067 0.000 2.380 451 V HA 0.236 4.357 4.120 0.000 0.000 0.286 451 V C -0.282 175.875 176.094 0.106 0.000 1.015 451 V CA -0.900 61.448 62.300 0.079 0.000 0.834 451 V CB 1.339 33.227 31.823 0.107 0.000 1.009 451 V HN 0.646 nan 8.190 nan 0.000 0.428 452 K N 3.238 123.667 120.400 0.048 0.000 2.416 452 K HA 0.199 4.520 4.320 0.000 0.000 0.283 452 K C 0.084 176.714 176.600 0.049 0.000 1.037 452 K CA -0.578 55.722 56.287 0.021 0.000 0.995 452 K CB 0.957 33.459 32.500 0.002 0.000 0.938 452 K HN 0.486 nan 8.250 nan 0.000 0.475 453 L N 4.435 125.672 121.223 0.023 0.000 2.546 453 L HA -0.052 4.288 4.340 0.000 0.000 0.272 453 L C -0.410 176.487 176.870 0.046 0.000 1.327 453 L CA 1.197 56.079 54.840 0.070 0.000 1.199 453 L CB -1.122 40.938 42.059 0.001 0.000 1.401 453 L HN 0.634 nan 8.230 nan 0.000 0.440 454 E N 0.000 120.233 120.200 0.055 0.000 2.725 454 E HA 0.000 4.350 4.350 0.000 0.000 0.291 454 E CA 0.000 56.423 56.400 0.039 0.000 0.976 454 E CB 0.000 29.712 29.700 0.021 0.000 0.812 454 E HN 0.000 nan 8.360 nan 0.000 0.440