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 1gyt_1_J DATA FIRST_RESID 1 DATA SEQUENCE MEFSVKSGSP EKQRSACIVV GVFEPRRLSP IAEQLDKISD GYISALLRRG DATA SEQUENCE ELEGKPGQTL LLHHVPNVLS ERILLIGCGK ERELDERQYK QVIQKTINTL DATA SEQUENCE NDTGSMEAVC FLTELHVKGR NNYWKVRQAV ETAKETLYSF DQLKTNKSEP DATA SEQUENCE RRPLRKMVFN VPTRRELTSG ERAIQHGLAI AAGIKAAKDL GNMPPNICNA DATA SEQUENCE AYLASQARQL ADSYSKNVIT RVIGEQQMKE LGMHSYLAVG QGSQNESLMS DATA SEQUENCE VIEYKGNASE DARPIVLVGK GLTFDSGGIS IKPSEGMDEM KYDMCGAAAV DATA SEQUENCE YGVMRMVAEL QLPINVIGVL AGCENMPGGR AYRPGDVLTT MSGQTVEVLN DATA SEQUENCE TDAEGRLVLC DVLTYVERFE PEAVIDVATL TGACVIALGH HITGLMANHN DATA SEQUENCE PLAHELIAAS EQSGDRAWRL PLGDEYQEQL ESNFADMANI GGRPGGAITA DATA SEQUENCE GCFLSRFTRK YNWAHLDIAG TAWRSGKAKG ATGRPVALLA QFLLNRAGFN DATA SEQUENCE GEE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.109 176.300 -0.318 0.000 1.140 1 M CA 0.000 55.169 55.300 -0.218 0.000 0.988 1 M CB 0.000 32.389 32.600 -0.351 0.000 1.302 2 E N 0.010 119.880 120.200 -0.550 0.000 2.277 2 E HA 0.822 5.172 4.350 -0.000 0.000 0.266 2 E C -1.918 174.176 176.600 -0.844 0.000 0.901 2 E CA -0.654 55.471 56.400 -0.459 0.000 0.782 2 E CB 2.725 32.298 29.700 -0.210 0.000 1.228 2 E HN 0.419 nan 8.360 nan 0.000 0.424 3 F N 0.354 120.265 119.950 -0.066 0.000 2.603 3 F HA 0.608 5.135 4.527 -0.000 0.000 0.317 3 F C 0.180 175.936 175.800 -0.075 0.000 1.066 3 F CA -0.672 57.262 58.000 -0.111 0.000 0.941 3 F CB 2.170 41.161 39.000 -0.014 0.000 1.291 3 F HN 0.496 nan 8.300 nan 0.000 0.472 4 S N -0.033 115.719 115.700 0.086 0.000 2.615 4 S HA 0.882 5.352 4.470 -0.000 0.000 0.269 4 S C -1.594 173.047 174.600 0.069 0.000 1.161 4 S CA -0.755 57.483 58.200 0.063 0.000 0.817 4 S CB 1.421 64.621 63.200 -0.001 0.000 1.131 4 S HN 1.108 nan 8.310 nan 0.000 0.467 5 V N -1.163 118.793 119.914 0.070 0.000 2.914 5 V HA 0.916 5.036 4.120 -0.000 0.000 0.314 5 V C -0.723 175.391 176.094 0.034 0.000 1.084 5 V CA -0.800 61.547 62.300 0.079 0.000 0.963 5 V CB 1.226 33.113 31.823 0.108 0.000 1.025 5 V HN 1.182 nan 8.190 nan 0.000 0.432 6 K N 0.611 121.022 120.400 0.020 0.000 2.507 6 K HA 0.729 5.049 4.320 -0.000 0.000 0.284 6 K C -1.196 175.418 176.600 0.024 0.000 1.038 6 K CA -0.723 55.572 56.287 0.014 0.000 0.903 6 K CB 2.174 34.670 32.500 -0.006 0.000 1.531 6 K HN 0.743 nan 8.250 nan 0.000 0.430 7 S N 0.246 115.972 115.700 0.042 0.000 2.383 7 S HA 0.572 5.042 4.470 -0.000 0.000 0.196 7 S C -0.920 173.737 174.600 0.094 0.000 1.364 7 S CA -0.445 57.797 58.200 0.071 0.000 1.212 7 S CB 0.430 63.671 63.200 0.068 0.000 1.171 7 S HN 0.741 nan 8.310 nan 0.000 0.456 8 G N 1.598 110.482 108.800 0.141 0.000 3.105 8 G HA2 0.714 4.674 3.960 -0.000 0.000 0.277 8 G HA3 0.714 4.674 3.960 -0.000 0.000 0.277 8 G C -0.710 174.346 174.900 0.259 0.000 1.375 8 G CA -0.585 44.614 45.100 0.165 0.000 0.962 8 G HN 0.833 nan 8.290 nan 0.000 0.541 9 S N -0.499 115.314 115.700 0.189 0.000 2.651 9 S HA 0.580 5.050 4.470 -0.000 0.000 0.291 9 S C -2.087 172.560 174.600 0.079 0.000 1.141 9 S CA -1.199 57.069 58.200 0.114 0.000 1.027 9 S CB 2.636 65.858 63.200 0.038 0.000 1.043 9 S HN 0.201 nan 8.310 nan 0.000 0.530 10 P HA -0.141 nan 4.420 nan 0.000 0.215 10 P C 1.693 178.942 177.300 -0.086 0.000 1.157 10 P CA 1.174 64.072 63.100 -0.337 0.000 0.863 10 P CB -0.037 31.231 31.700 -0.719 0.000 0.787 11 E N 1.309 121.457 120.200 -0.086 0.000 2.130 11 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 11 E C 1.389 177.988 176.600 -0.001 0.000 0.998 11 E CA 1.581 57.958 56.400 -0.038 0.000 0.806 11 E CB -1.048 28.632 29.700 -0.033 0.000 0.738 11 E HN 0.311 nan 8.360 nan 0.000 0.459 12 K N 0.326 120.739 120.400 0.021 0.000 2.432 12 K HA 0.034 4.354 4.320 -0.000 0.000 0.196 12 K C 0.683 177.317 176.600 0.057 0.000 1.038 12 K CA 0.106 56.416 56.287 0.039 0.000 0.986 12 K CB 0.181 32.709 32.500 0.047 0.000 0.782 12 K HN 0.094 nan 8.250 nan 0.000 0.485 13 Q N 1.092 120.942 119.800 0.084 0.000 2.352 13 Q HA 0.086 4.426 4.340 -0.000 0.000 0.260 13 Q C -0.177 175.858 176.000 0.059 0.000 0.976 13 Q CA 0.607 56.470 55.803 0.101 0.000 0.881 13 Q CB 0.903 29.751 28.738 0.183 0.000 1.235 13 Q HN 0.113 nan 8.270 nan 0.000 0.419 14 R N 0.946 121.473 120.500 0.044 0.000 2.748 14 R HA 0.309 4.649 4.340 -0.000 0.000 0.283 14 R C -0.317 175.993 176.300 0.018 0.000 1.507 14 R CA -0.197 55.918 56.100 0.026 0.000 1.666 14 R CB 0.982 31.293 30.300 0.019 0.000 1.237 14 R HN 0.416 nan 8.270 nan 0.000 0.633 15 S N -0.368 115.345 115.700 0.021 0.000 2.648 15 S HA 0.513 4.983 4.470 -0.000 0.000 0.305 15 S C 1.139 175.738 174.600 -0.001 0.000 1.094 15 S CA -0.337 57.866 58.200 0.006 0.000 0.983 15 S CB 1.695 64.899 63.200 0.008 0.000 1.101 15 S HN 0.494 nan 8.310 nan 0.000 0.514 16 A N 1.006 123.820 122.820 -0.011 0.000 2.178 16 A HA 0.216 4.536 4.320 -0.000 0.000 0.218 16 A C 0.941 178.512 177.584 -0.021 0.000 1.157 16 A CA 0.806 52.835 52.037 -0.013 0.000 0.689 16 A CB -1.024 17.966 19.000 -0.018 0.000 0.787 16 A HN 1.036 nan 8.150 nan 0.000 0.465 17 C N -0.208 119.083 119.300 -0.016 0.000 3.135 17 C HA 0.474 4.934 4.460 -0.000 0.000 0.428 17 C C -1.134 173.868 174.990 0.020 0.000 0.972 17 C CA -1.131 57.877 59.018 -0.016 0.000 1.218 17 C CB -0.084 27.638 27.740 -0.030 0.000 1.595 17 C HN 0.595 nan 8.230 nan 0.000 0.576 18 I N 3.866 124.466 120.570 0.050 0.000 2.412 18 I HA 0.861 5.031 4.170 -0.000 0.000 0.296 18 I C -0.593 175.606 176.117 0.137 0.000 0.987 18 I CA -0.537 60.851 61.300 0.147 0.000 1.180 18 I CB 1.674 39.799 38.000 0.208 0.000 1.340 18 I HN 0.305 nan 8.210 nan 0.000 0.455 19 V N 6.660 126.699 119.914 0.209 0.000 2.384 19 V HA 0.568 4.688 4.120 -0.000 0.000 0.287 19 V C 0.261 176.497 176.094 0.236 0.000 1.020 19 V CA -0.517 61.879 62.300 0.160 0.000 0.850 19 V CB 1.237 33.130 31.823 0.116 0.000 0.987 19 V HN 0.713 nan 8.190 nan 0.000 0.436 20 V N 1.973 121.955 119.914 0.114 0.000 3.074 20 V HA 1.053 5.173 4.120 -0.000 0.000 0.314 20 V C 0.296 176.385 176.094 -0.009 0.000 1.117 20 V CA -0.538 61.803 62.300 0.069 0.000 1.014 20 V CB 1.837 33.644 31.823 -0.027 0.000 1.057 20 V HN 0.854 nan 8.190 nan 0.000 0.438 21 G N 0.200 108.959 108.800 -0.069 0.000 2.434 21 G HA2 0.644 4.604 3.960 -0.000 0.000 0.330 21 G HA3 0.644 4.604 3.960 -0.000 0.000 0.330 21 G C -1.240 173.453 174.900 -0.346 0.000 1.155 21 G CA -0.804 44.167 45.100 -0.215 0.000 0.917 21 G HN 1.033 nan 8.290 nan 0.000 0.493 22 V N 0.933 120.611 119.914 -0.394 0.000 2.638 22 V HA 0.518 4.638 4.120 -0.000 0.000 0.306 22 V C -0.983 174.867 176.094 -0.407 0.000 1.052 22 V CA -0.607 61.495 62.300 -0.330 0.000 0.885 22 V CB 1.435 33.180 31.823 -0.131 0.000 0.999 22 V HN 0.580 nan 8.190 nan 0.000 0.424 23 F N 2.090 122.057 119.950 0.028 0.000 2.450 23 F HA 0.565 5.092 4.527 -0.000 0.000 0.328 23 F C 0.760 176.570 175.800 0.018 0.000 1.068 23 F CA -0.882 57.134 58.000 0.026 0.000 1.007 23 F CB 1.045 40.059 39.000 0.023 0.000 1.251 23 F HN 0.584 nan 8.300 nan 0.000 0.492 24 E N 1.042 121.373 120.200 0.218 0.000 2.242 24 E HA 0.484 4.834 4.350 -0.000 0.000 0.275 24 E C -2.850 173.812 176.600 0.102 0.000 1.002 24 E CA -2.237 54.235 56.400 0.120 0.000 0.841 24 E CB 0.859 30.608 29.700 0.081 0.000 1.109 24 E HN 0.179 nan 8.360 nan 0.000 0.394 25 P HA 0.095 nan 4.420 nan 0.000 0.287 25 P C -0.877 176.455 177.300 0.054 0.000 1.307 25 P CA -0.567 62.564 63.100 0.052 0.000 0.777 25 P CB 0.555 32.275 31.700 0.033 0.000 0.883 26 R N 1.706 122.234 120.500 0.047 0.000 3.211 26 R HA -0.256 4.084 4.340 -0.000 0.000 0.240 26 R C -0.407 175.922 176.300 0.049 0.000 0.915 26 R CA 0.576 56.698 56.100 0.035 0.000 0.621 26 R CB -1.744 28.567 30.300 0.019 0.000 1.008 26 R HN 0.438 nan 8.270 nan 0.000 0.471 27 R N 1.500 122.054 120.500 0.088 0.000 2.215 27 R HA 0.228 4.568 4.340 -0.000 0.000 0.337 27 R C -0.360 176.020 176.300 0.132 0.000 1.010 27 R CA -0.994 55.177 56.100 0.120 0.000 0.871 27 R CB 0.686 31.086 30.300 0.167 0.000 1.134 27 R HN 0.192 nan 8.270 nan 0.000 0.477 28 L N 3.001 124.270 121.223 0.077 0.000 2.499 28 L HA -0.003 4.337 4.340 -0.000 0.000 0.273 28 L C 0.505 177.430 176.870 0.091 0.000 1.195 28 L CA 1.043 55.909 54.840 0.043 0.000 0.882 28 L CB 1.047 43.122 42.059 0.026 0.000 1.133 28 L HN 0.587 nan 8.230 nan 0.000 0.483 29 S N 5.708 121.424 115.700 0.027 0.000 2.558 29 S HA 0.066 4.536 4.470 -0.000 0.000 0.287 29 S C -1.459 173.204 174.600 0.106 0.000 1.321 29 S CA -0.606 57.655 58.200 0.102 0.000 1.048 29 S CB 0.552 63.732 63.200 -0.033 0.000 0.844 29 S HN 0.620 nan 8.310 nan 0.000 0.512 30 P HA -0.112 nan 4.420 nan 0.000 0.215 30 P C 1.430 178.750 177.300 0.034 0.000 1.157 30 P CA 1.379 64.530 63.100 0.084 0.000 0.874 30 P CB -0.028 31.730 31.700 0.097 0.000 0.790 31 I N -0.720 119.865 120.570 0.024 0.000 2.208 31 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 31 I C 2.328 178.377 176.117 -0.113 0.000 1.097 31 I CA 1.572 62.837 61.300 -0.059 0.000 1.363 31 I CB -0.851 37.104 38.000 -0.075 0.000 1.051 31 I HN -0.065 nan 8.210 nan 0.000 0.413 32 A N 0.948 123.723 122.820 -0.074 0.000 1.902 32 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 32 A C 2.129 179.685 177.584 -0.046 0.000 1.181 32 A CA 1.710 53.702 52.037 -0.075 0.000 0.623 32 A CB -0.639 18.333 19.000 -0.048 0.000 0.818 32 A HN 0.535 nan 8.150 nan 0.000 0.443 33 E N 0.103 120.293 120.200 -0.017 0.000 2.267 33 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 33 E C 2.033 178.624 176.600 -0.014 0.000 0.998 33 E CA 1.228 57.626 56.400 -0.004 0.000 0.830 33 E CB -0.345 29.362 29.700 0.011 0.000 0.751 33 E HN 0.782 nan 8.360 nan 0.000 0.491 34 Q N 0.362 120.141 119.800 -0.034 0.000 2.084 34 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 34 Q C 2.217 178.192 176.000 -0.042 0.000 0.978 34 Q CA 0.876 56.655 55.803 -0.039 0.000 0.844 34 Q CB -0.132 28.568 28.738 -0.063 0.000 0.898 34 Q HN 0.187 nan 8.270 nan 0.000 0.426 35 L N 1.360 122.547 121.223 -0.061 0.000 2.056 35 L HA -0.175 4.164 4.340 -0.000 0.000 0.207 35 L C 1.891 178.752 176.870 -0.014 0.000 1.078 35 L CA 1.886 56.694 54.840 -0.053 0.000 0.749 35 L CB -0.642 41.372 42.059 -0.076 0.000 0.901 35 L HN 0.165 nan 8.230 nan 0.000 0.433 36 D N -0.734 119.666 120.400 -0.000 0.000 2.123 36 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 36 D C 2.142 178.459 176.300 0.029 0.000 0.992 36 D CA 1.266 55.283 54.000 0.028 0.000 0.833 36 D CB 0.141 40.956 40.800 0.025 0.000 0.954 36 D HN 0.196 nan 8.370 nan 0.000 0.455 37 K N -0.072 120.336 120.400 0.013 0.000 2.057 37 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 37 K C 2.103 178.710 176.600 0.011 0.000 1.049 37 K CA 0.671 56.966 56.287 0.013 0.000 0.931 37 K CB -0.071 32.432 32.500 0.006 0.000 0.714 37 K HN 0.263 nan 8.250 nan 0.000 0.440 38 I N 1.490 122.061 120.570 0.002 0.000 2.361 38 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 38 I C 2.443 178.560 176.117 -0.000 0.000 1.133 38 I CA 1.466 62.764 61.300 -0.003 0.000 1.413 38 I CB -1.272 36.719 38.000 -0.014 0.000 1.073 38 I HN 0.147 nan 8.210 nan 0.000 0.424 39 S N -0.740 114.965 115.700 0.009 0.000 2.562 39 S HA -0.081 4.388 4.470 -0.000 0.000 0.221 39 S C 0.751 175.392 174.600 0.069 0.000 0.975 39 S CA 0.032 58.243 58.200 0.018 0.000 0.918 39 S CB -0.312 62.916 63.200 0.046 0.000 0.772 39 S HN 0.502 nan 8.310 nan 0.000 0.531 40 D N 1.222 121.655 120.400 0.055 0.000 2.848 40 D HA -0.147 4.493 4.640 -0.000 0.000 0.245 40 D C 0.914 177.262 176.300 0.080 0.000 1.122 40 D CA 0.998 55.032 54.000 0.057 0.000 0.769 40 D CB -1.573 39.256 40.800 0.049 0.000 1.025 40 D HN 0.957 nan 8.370 nan 0.000 0.423 41 G N 0.617 109.461 108.800 0.074 0.000 2.196 41 G HA2 -0.464 3.495 3.960 -0.000 0.000 0.268 41 G HA3 -0.464 3.495 3.960 -0.000 0.000 0.268 41 G C 0.699 175.652 174.900 0.087 0.000 0.975 41 G CA 1.079 46.218 45.100 0.065 0.000 0.648 41 G HN 0.594 nan 8.290 nan 0.000 0.538 42 Y N 0.838 121.139 120.300 0.002 0.000 2.069 42 Y HA -0.183 4.367 4.550 -0.000 0.000 0.278 42 Y C 2.761 178.662 175.900 0.002 0.000 1.175 42 Y CA 2.558 60.661 58.100 0.005 0.000 1.134 42 Y CB -0.297 38.167 38.460 0.007 0.000 0.965 42 Y HN 0.408 nan 8.280 nan 0.000 0.498 43 I N -0.521 120.145 120.570 0.161 0.000 2.202 43 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 43 I C 2.509 178.619 176.117 -0.012 0.000 1.091 43 I CA 1.619 62.957 61.300 0.064 0.000 1.368 43 I CB -0.739 37.312 38.000 0.085 0.000 1.058 43 I HN 0.297 nan 8.210 nan 0.000 0.410 44 S N 1.287 116.988 115.700 0.001 0.000 2.447 44 S HA -0.021 4.449 4.470 -0.000 0.000 0.233 44 S C 2.139 176.719 174.600 -0.034 0.000 1.006 44 S CA 0.664 58.858 58.200 -0.009 0.000 0.957 44 S CB -0.416 62.787 63.200 0.005 0.000 0.773 44 S HN 0.410 nan 8.310 nan 0.000 0.507 45 A N 2.455 125.238 122.820 -0.062 0.000 1.855 45 A HA 0.162 4.482 4.320 -0.000 0.000 0.215 45 A C 2.269 179.785 177.584 -0.114 0.000 1.191 45 A CA 1.298 53.280 52.037 -0.090 0.000 0.613 45 A CB -0.894 18.028 19.000 -0.129 0.000 0.829 45 A HN 0.506 nan 8.150 nan 0.000 0.442 46 L N -0.370 120.754 121.223 -0.165 0.000 2.083 46 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 46 L C 2.492 179.319 176.870 -0.072 0.000 1.083 46 L CA 0.945 55.701 54.840 -0.140 0.000 0.752 46 L CB -0.513 41.446 42.059 -0.166 0.000 0.899 46 L HN 0.376 nan 8.230 nan 0.000 0.433 47 L N -0.755 120.437 121.223 -0.052 0.000 2.141 47 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 47 L C 2.682 179.539 176.870 -0.022 0.000 1.094 47 L CA 1.085 55.909 54.840 -0.027 0.000 0.763 47 L CB -0.518 41.533 42.059 -0.014 0.000 0.908 47 L HN 0.260 nan 8.230 nan 0.000 0.437 48 R N -0.105 120.378 120.500 -0.028 0.000 2.189 48 R HA -0.077 4.263 4.340 -0.000 0.000 0.223 48 R C 2.077 178.363 176.300 -0.023 0.000 1.092 48 R CA 0.682 56.769 56.100 -0.021 0.000 0.989 48 R CB -0.057 30.230 30.300 -0.021 0.000 0.876 48 R HN 0.304 nan 8.270 nan 0.000 0.457 49 R N -0.550 119.929 120.500 -0.034 0.000 2.313 49 R HA 0.031 4.371 4.340 -0.000 0.000 0.199 49 R C 0.734 177.021 176.300 -0.022 0.000 0.958 49 R CA 0.612 56.694 56.100 -0.031 0.000 1.047 49 R CB 0.555 30.828 30.300 -0.044 0.000 0.955 49 R HN 0.388 nan 8.270 nan 0.000 0.481 50 G N 0.850 109.639 108.800 -0.018 0.000 2.141 50 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.231 50 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.231 50 G C 0.534 175.427 174.900 -0.011 0.000 0.984 50 G CA 0.065 45.158 45.100 -0.011 0.000 0.660 50 G HN 0.273 nan 8.290 nan 0.000 0.525 51 E N -1.159 119.031 120.200 -0.018 0.000 2.347 51 E HA 0.141 4.491 4.350 -0.000 0.000 0.196 51 E C 0.804 177.398 176.600 -0.010 0.000 1.008 51 E CA 0.834 57.225 56.400 -0.015 0.000 0.852 51 E CB 0.289 29.974 29.700 -0.024 0.000 0.783 51 E HN 0.738 nan 8.360 nan 0.000 0.505 52 L N 0.359 121.576 121.223 -0.009 0.000 2.752 52 L HA 0.157 4.497 4.340 -0.000 0.000 0.257 52 L C 0.287 177.156 176.870 -0.002 0.000 0.968 52 L CA -0.057 54.779 54.840 -0.007 0.000 0.953 52 L CB 1.947 43.998 42.059 -0.013 0.000 1.286 52 L HN -0.362 nan 8.230 nan 0.000 0.443 53 E N 3.044 123.246 120.200 0.004 0.000 2.152 53 E HA 0.271 4.621 4.350 -0.000 0.000 0.192 53 E C 1.424 178.037 176.600 0.022 0.000 0.983 53 E CA 1.621 58.029 56.400 0.013 0.000 0.818 53 E CB 0.159 29.868 29.700 0.015 0.000 0.758 53 E HN 0.950 nan 8.360 nan 0.000 0.467 54 G N 0.078 108.886 108.800 0.013 0.000 2.184 54 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.206 54 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.206 54 G C -0.035 174.883 174.900 0.030 0.000 0.995 54 G CA 0.070 45.180 45.100 0.015 0.000 0.651 54 G HN 0.234 nan 8.290 nan 0.000 0.511 55 K N 1.140 121.557 120.400 0.027 0.000 2.382 55 K HA 0.366 4.685 4.320 -0.000 0.000 0.275 55 K C -2.324 174.292 176.600 0.027 0.000 1.009 55 K CA -1.334 54.972 56.287 0.032 0.000 0.970 55 K CB 0.567 33.082 32.500 0.025 0.000 0.934 55 K HN 0.051 nan 8.250 nan 0.000 0.479 56 P HA -0.040 nan 4.420 nan 0.000 0.268 56 P C 0.495 177.807 177.300 0.020 0.000 1.205 56 P CA 0.775 63.893 63.100 0.030 0.000 0.771 56 P CB 0.768 32.492 31.700 0.040 0.000 0.858 57 G N 1.344 110.152 108.800 0.014 0.000 2.234 57 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.235 57 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.235 57 G C 0.111 175.016 174.900 0.008 0.000 0.997 57 G CA -0.381 44.726 45.100 0.012 0.000 0.623 57 G HN 0.557 nan 8.290 nan 0.000 0.514 58 Q N 1.216 121.020 119.800 0.006 0.000 2.259 58 Q HA 0.567 4.906 4.340 -0.000 0.000 0.249 58 Q C 0.302 176.300 176.000 -0.003 0.000 0.914 58 Q CA 0.633 56.438 55.803 0.003 0.000 0.904 58 Q CB 1.429 30.169 28.738 0.003 0.000 1.213 58 Q HN 0.592 nan 8.270 nan 0.000 0.428 59 T N -0.715 113.838 114.554 -0.003 0.000 2.868 59 T HA 0.664 5.014 4.350 -0.000 0.000 0.306 59 T C -1.546 173.150 174.700 -0.006 0.000 1.224 59 T CA -0.901 61.195 62.100 -0.007 0.000 1.012 59 T CB 1.351 70.217 68.868 -0.004 0.000 1.221 59 T HN 0.353 nan 8.240 nan 0.000 0.499 60 L N 2.001 123.217 121.223 -0.011 0.000 2.476 60 L HA 0.797 5.137 4.340 -0.000 0.000 0.269 60 L C -1.921 174.936 176.870 -0.020 0.000 0.965 60 L CA -0.882 53.953 54.840 -0.008 0.000 0.845 60 L CB 1.724 43.778 42.059 -0.007 0.000 1.259 60 L HN 0.879 nan 8.230 nan 0.000 0.403 61 L N 5.901 127.109 121.223 -0.025 0.000 2.287 61 L HA 0.676 5.016 4.340 -0.000 0.000 0.287 61 L C -1.508 175.295 176.870 -0.112 0.000 1.022 61 L CA -0.113 54.676 54.840 -0.085 0.000 0.814 61 L CB 1.253 43.266 42.059 -0.078 0.000 1.217 61 L HN 0.609 nan 8.230 nan 0.000 0.420 62 L N 5.234 126.356 121.223 -0.169 0.000 2.341 62 L HA 0.533 4.873 4.340 -0.000 0.000 0.278 62 L C -0.715 175.979 176.870 -0.293 0.000 1.005 62 L CA -0.769 54.011 54.840 -0.100 0.000 0.818 62 L CB 1.563 43.653 42.059 0.052 0.000 1.259 62 L HN 0.644 nan 8.230 nan 0.000 0.418 63 H N 0.993 120.031 119.070 -0.052 0.000 2.615 63 H HA 0.402 4.958 4.556 -0.000 0.000 0.346 63 H C -0.241 174.976 175.328 -0.184 0.000 1.200 63 H CA -0.636 55.282 56.048 -0.217 0.000 1.264 63 H CB 0.717 30.263 29.762 -0.360 0.000 1.699 63 H HN 0.437 nan 8.280 nan 0.000 0.567 64 H N -0.974 118.150 119.070 0.089 0.000 2.355 64 H HA -0.145 4.411 4.556 -0.000 0.000 0.324 64 H C -0.580 174.662 175.328 -0.142 0.000 1.015 64 H CA 0.315 56.355 56.048 -0.012 0.000 1.101 64 H CB -2.174 27.593 29.762 0.009 0.000 1.555 64 H HN 0.136 nan 8.280 nan 0.000 0.386 65 V N 1.676 121.506 119.914 -0.140 0.000 2.572 65 V HA 0.061 4.181 4.120 -0.000 0.000 0.291 65 V C -1.391 174.510 176.094 -0.322 0.000 1.039 65 V CA -1.139 60.918 62.300 -0.405 0.000 1.055 65 V CB 0.920 32.570 31.823 -0.288 0.000 0.969 65 V HN 0.158 nan 8.190 nan 0.000 0.482 66 P HA 0.001 nan 4.420 nan 0.000 0.255 66 P C 0.411 177.637 177.300 -0.124 0.000 1.161 66 P CA 0.802 63.770 63.100 -0.221 0.000 0.768 66 P CB -0.152 31.427 31.700 -0.203 0.000 0.746 67 N N -0.540 118.116 118.700 -0.073 0.000 2.863 67 N HA -0.161 4.579 4.740 -0.000 0.000 0.245 67 N C -0.394 175.092 175.510 -0.040 0.000 1.001 67 N CA 0.606 53.630 53.050 -0.043 0.000 0.901 67 N CB -1.684 36.785 38.487 -0.029 0.000 1.124 67 N HN 0.166 nan 8.380 nan 0.000 0.582 68 V N 1.187 121.068 119.914 -0.055 0.000 2.607 68 V HA 0.197 4.317 4.120 -0.000 0.000 0.289 68 V C 1.484 177.565 176.094 -0.023 0.000 1.053 68 V CA -0.366 61.908 62.300 -0.043 0.000 0.996 68 V CB 1.531 33.318 31.823 -0.060 0.000 0.995 68 V HN 0.176 nan 8.190 nan 0.000 0.476 69 L N 2.692 123.908 121.223 -0.011 0.000 2.591 69 L HA 0.164 4.504 4.340 -0.000 0.000 0.228 69 L C 0.830 177.704 176.870 0.006 0.000 1.133 69 L CA 0.443 55.284 54.840 0.001 0.000 0.880 69 L CB -0.024 42.039 42.059 0.007 0.000 1.033 69 L HN 0.563 nan 8.230 nan 0.000 0.450 70 S N -0.817 114.883 115.700 0.000 0.000 2.593 70 S HA 0.226 4.696 4.470 -0.000 0.000 0.297 70 S C 0.805 175.398 174.600 -0.013 0.000 1.112 70 S CA -0.682 57.519 58.200 0.001 0.000 1.043 70 S CB 2.100 65.305 63.200 0.008 0.000 1.054 70 S HN 0.146 nan 8.310 nan 0.000 0.516 71 E N 1.031 121.224 120.200 -0.013 0.000 2.106 71 E HA -0.030 4.319 4.350 -0.000 0.000 0.192 71 E C 0.072 176.623 176.600 -0.082 0.000 0.984 71 E CA 0.907 57.293 56.400 -0.023 0.000 0.806 71 E CB 0.212 29.911 29.700 -0.003 0.000 0.750 71 E HN 0.377 nan 8.360 nan 0.000 0.458 72 R N 0.273 120.717 120.500 -0.094 0.000 2.686 72 R HA 0.523 4.863 4.340 -0.000 0.000 0.283 72 R C -0.907 175.325 176.300 -0.115 0.000 0.978 72 R CA -0.474 55.520 56.100 -0.176 0.000 0.897 72 R CB 2.073 32.253 30.300 -0.200 0.000 1.192 72 R HN -0.062 nan 8.270 nan 0.000 0.457 73 I N 3.564 124.056 120.570 -0.130 0.000 2.382 73 I HA 0.224 4.394 4.170 -0.000 0.000 0.286 73 I C -0.976 175.098 176.117 -0.072 0.000 1.002 73 I CA -1.013 60.247 61.300 -0.067 0.000 1.135 73 I CB 1.739 39.712 38.000 -0.044 0.000 1.288 73 I HN 0.264 nan 8.210 nan 0.000 0.448 74 L N 8.421 129.621 121.223 -0.039 0.000 2.264 74 L HA 0.448 4.788 4.340 -0.000 0.000 0.287 74 L C -0.864 175.998 176.870 -0.014 0.000 1.039 74 L CA -0.254 54.567 54.840 -0.032 0.000 0.829 74 L CB 0.634 42.682 42.059 -0.019 0.000 1.211 74 L HN 0.362 nan 8.230 nan 0.000 0.427 75 L N 6.329 127.539 121.223 -0.022 0.000 2.289 75 L HA 0.482 4.822 4.340 -0.000 0.000 0.285 75 L C -0.091 176.761 176.870 -0.030 0.000 1.049 75 L CA -0.221 54.603 54.840 -0.027 0.000 0.804 75 L CB 1.455 43.496 42.059 -0.029 0.000 1.195 75 L HN 0.512 nan 8.230 nan 0.000 0.428 76 I N 2.080 122.625 120.570 -0.043 0.000 2.436 76 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 76 I C 0.708 176.781 176.117 -0.074 0.000 1.010 76 I CA -0.437 60.839 61.300 -0.041 0.000 1.098 76 I CB 1.998 39.984 38.000 -0.024 0.000 1.266 76 I HN 0.584 nan 8.210 nan 0.000 0.434 77 G N 3.657 112.427 108.800 -0.051 0.000 2.441 77 G HA2 0.286 4.246 3.960 -0.000 0.000 0.243 77 G HA3 0.286 4.246 3.960 -0.000 0.000 0.243 77 G C 0.417 175.293 174.900 -0.040 0.000 1.281 77 G CA -0.205 44.864 45.100 -0.053 0.000 0.854 77 G HN 0.862 nan 8.290 nan 0.000 0.560 78 C N 1.011 120.284 119.300 -0.046 0.000 3.580 78 C HA 0.652 5.112 4.460 -0.000 0.000 0.337 78 C C 1.746 176.840 174.990 0.173 0.000 1.412 78 C CA 0.483 59.531 59.018 0.050 0.000 1.797 78 C CB -0.870 26.865 27.740 -0.009 0.000 2.470 78 C HN 1.397 nan 8.230 nan 0.000 0.691 79 G N 1.575 110.484 108.800 0.180 0.000 2.709 79 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.228 79 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.228 79 G C -0.922 174.135 174.900 0.262 0.000 1.215 79 G CA -0.489 44.718 45.100 0.180 0.000 1.003 79 G HN 0.368 nan 8.290 nan 0.000 0.584 80 K N 1.365 121.872 120.400 0.179 0.000 2.323 80 K HA 0.445 4.765 4.320 -0.000 0.000 0.259 80 K C -0.108 176.436 176.600 -0.094 0.000 0.947 80 K CA -0.701 55.623 56.287 0.063 0.000 0.819 80 K CB 2.112 34.617 32.500 0.008 0.000 1.109 80 K HN 0.530 nan 8.250 nan 0.000 0.429 81 E N 2.770 122.656 120.200 -0.524 0.000 3.048 81 E HA -0.246 4.104 4.350 -0.000 0.000 0.280 81 E C 0.323 176.724 176.600 -0.331 0.000 0.905 81 E CA 1.131 57.048 56.400 -0.804 0.000 0.977 81 E CB 0.175 29.335 29.700 -0.900 0.000 0.954 81 E HN 0.595 nan 8.360 nan 0.000 0.500 82 R N 2.276 122.656 120.500 -0.201 0.000 3.869 82 R HA -0.300 4.040 4.340 -0.000 0.000 0.319 82 R C 0.842 177.160 176.300 0.029 0.000 0.754 82 R CA 2.292 58.353 56.100 -0.064 0.000 1.769 82 R CB -1.159 28.929 30.300 -0.352 0.000 1.968 82 R HN 0.621 nan 8.270 nan 0.000 0.505 83 E N 1.453 121.636 120.200 -0.028 0.000 2.445 83 E HA -0.053 4.297 4.350 -0.000 0.000 0.204 83 E C -0.008 176.621 176.600 0.048 0.000 1.194 83 E CA 0.125 56.526 56.400 0.002 0.000 0.950 83 E CB -0.150 29.540 29.700 -0.017 0.000 0.976 83 E HN 0.095 nan 8.360 nan 0.000 0.519 84 L N 2.408 123.683 121.223 0.086 0.000 2.257 84 L HA 0.159 4.499 4.340 -0.000 0.000 0.290 84 L C -0.435 176.486 176.870 0.085 0.000 1.044 84 L CA -0.635 54.281 54.840 0.127 0.000 0.810 84 L CB 0.558 42.740 42.059 0.205 0.000 1.193 84 L HN -0.077 nan 8.230 nan 0.000 0.425 85 D N 1.924 122.368 120.400 0.072 0.000 2.332 85 D HA 0.177 4.817 4.640 -0.000 0.000 0.252 85 D C 0.816 177.163 176.300 0.078 0.000 1.050 85 D CA -0.414 53.603 54.000 0.028 0.000 0.970 85 D CB 0.544 41.351 40.800 0.011 0.000 1.141 85 D HN 0.638 nan 8.370 nan 0.000 0.485 86 E N 0.150 120.360 120.200 0.017 0.000 2.171 86 E HA -0.350 4.000 4.350 -0.000 0.000 0.197 86 E C 1.727 178.492 176.600 0.274 0.000 0.997 86 E CA 0.876 57.373 56.400 0.161 0.000 0.810 86 E CB -0.229 29.494 29.700 0.039 0.000 0.738 86 E HN 0.415 nan 8.360 nan 0.000 0.467 87 R N 1.098 121.690 120.500 0.155 0.000 2.073 87 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 87 R C 2.396 178.772 176.300 0.126 0.000 1.134 87 R CA 2.028 58.202 56.100 0.123 0.000 0.952 87 R CB -0.014 30.324 30.300 0.063 0.000 0.850 87 R HN 0.268 nan 8.270 nan 0.000 0.433 88 Q N -1.423 118.455 119.800 0.130 0.000 2.230 88 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 88 Q C 1.667 177.762 176.000 0.158 0.000 0.963 88 Q CA 1.334 57.210 55.803 0.122 0.000 0.866 88 Q CB -0.183 28.627 28.738 0.120 0.000 0.931 88 Q HN 0.414 nan 8.270 nan 0.000 0.452 89 Y N 2.094 122.451 120.300 0.095 0.000 2.114 89 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 89 Y C 1.827 177.783 175.900 0.093 0.000 1.143 89 Y CA 1.577 59.744 58.100 0.111 0.000 1.135 89 Y CB 0.043 38.599 38.460 0.159 0.000 0.980 89 Y HN -0.146 nan 8.280 nan 0.000 0.499 90 K N -0.101 120.341 120.400 0.071 0.000 2.103 90 K HA -0.252 4.068 4.320 -0.000 0.000 0.207 90 K C 2.070 178.624 176.600 -0.076 0.000 1.048 90 K CA 2.024 58.280 56.287 -0.052 0.000 0.930 90 K CB -0.237 32.302 32.500 0.065 0.000 0.716 90 K HN 0.522 nan 8.250 nan 0.000 0.444 91 Q N 0.268 120.059 119.800 -0.016 0.000 2.079 91 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 91 Q C 2.175 178.153 176.000 -0.037 0.000 0.974 91 Q CA 1.115 56.911 55.803 -0.011 0.000 0.840 91 Q CB -0.050 28.699 28.738 0.019 0.000 0.898 91 Q HN 0.066 nan 8.270 nan 0.000 0.430 92 V N 0.850 120.729 119.914 -0.059 0.000 2.407 92 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 92 V C 2.023 178.053 176.094 -0.106 0.000 1.055 92 V CA 1.580 63.841 62.300 -0.066 0.000 1.049 92 V CB -0.315 31.482 31.823 -0.044 0.000 0.662 92 V HN 0.352 nan 8.190 nan 0.000 0.455 93 I N -0.551 119.894 120.570 -0.208 0.000 2.286 93 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 93 I C 2.594 178.675 176.117 -0.060 0.000 1.104 93 I CA 1.522 62.722 61.300 -0.167 0.000 1.397 93 I CB -0.320 37.489 38.000 -0.318 0.000 1.072 93 I HN 0.372 nan 8.210 nan 0.000 0.417 94 Q N 1.371 121.138 119.800 -0.056 0.000 2.050 94 Q HA -0.305 4.035 4.340 -0.000 0.000 0.202 94 Q C 2.161 178.164 176.000 0.004 0.000 0.980 94 Q CA 1.914 57.711 55.803 -0.010 0.000 0.840 94 Q CB 0.019 28.754 28.738 -0.005 0.000 0.898 94 Q HN 0.173 nan 8.270 nan 0.000 0.424 95 K N -0.163 120.234 120.400 -0.005 0.000 2.097 95 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 95 K C 1.903 178.507 176.600 0.007 0.000 1.049 95 K CA 2.050 58.339 56.287 0.003 0.000 0.933 95 K CB -0.482 32.018 32.500 -0.001 0.000 0.717 95 K HN 0.210 nan 8.250 nan 0.000 0.442 96 T N 1.374 115.930 114.554 0.005 0.000 2.788 96 T HA -0.086 4.263 4.350 -0.000 0.000 0.268 96 T C 1.570 176.284 174.700 0.024 0.000 1.044 96 T CA 1.306 63.416 62.100 0.016 0.000 1.139 96 T CB -0.108 68.777 68.868 0.028 0.000 0.867 96 T HN 0.073 nan 8.240 nan 0.000 0.454 97 I N 1.962 122.552 120.570 0.033 0.000 2.233 97 I HA -0.078 4.092 4.170 -0.000 0.000 0.243 97 I C 2.217 178.349 176.117 0.026 0.000 1.093 97 I CA 1.097 62.421 61.300 0.039 0.000 1.380 97 I CB -1.242 36.796 38.000 0.064 0.000 1.067 97 I HN 0.225 nan 8.210 nan 0.000 0.413 98 N N 0.708 119.423 118.700 0.025 0.000 2.166 98 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 98 N C 1.817 177.336 175.510 0.015 0.000 1.019 98 N CA 1.775 54.838 53.050 0.021 0.000 0.856 98 N CB -0.451 38.050 38.487 0.023 0.000 0.993 98 N HN 0.359 nan 8.380 nan 0.000 0.426 99 T N 2.028 116.589 114.554 0.013 0.000 2.737 99 T HA 0.028 4.378 4.350 -0.000 0.000 0.265 99 T C 2.206 176.909 174.700 0.006 0.000 1.038 99 T CA 0.529 62.635 62.100 0.009 0.000 1.144 99 T CB -0.307 68.565 68.868 0.006 0.000 0.866 99 T HN 0.120 nan 8.240 nan 0.000 0.434 100 L N 1.322 122.546 121.223 0.003 0.000 2.079 100 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 100 L C 2.300 179.167 176.870 -0.005 0.000 1.081 100 L CA 0.968 55.805 54.840 -0.005 0.000 0.752 100 L CB -0.571 41.481 42.059 -0.011 0.000 0.896 100 L HN 0.219 nan 8.230 nan 0.000 0.433 101 N N -0.426 118.273 118.700 -0.001 0.000 2.571 101 N HA -0.123 4.617 4.740 -0.000 0.000 0.189 101 N C 0.844 176.356 175.510 0.003 0.000 1.154 101 N CA 0.779 53.828 53.050 -0.002 0.000 0.907 101 N CB -0.057 38.431 38.487 0.002 0.000 0.977 101 N HN 0.330 nan 8.380 nan 0.000 0.449 102 D N -0.812 119.592 120.400 0.007 0.000 2.379 102 D HA 0.019 4.659 4.640 -0.000 0.000 0.208 102 D C 0.915 177.225 176.300 0.016 0.000 1.065 102 D CA 0.299 54.306 54.000 0.011 0.000 0.848 102 D CB 0.757 41.566 40.800 0.014 0.000 0.949 102 D HN 0.279 nan 8.370 nan 0.000 0.509 103 T N -3.526 111.037 114.554 0.015 0.000 2.893 103 T HA 0.518 4.868 4.350 -0.000 0.000 0.279 103 T C 1.254 175.964 174.700 0.016 0.000 0.991 103 T CA -0.447 61.669 62.100 0.027 0.000 0.950 103 T CB 1.697 70.582 68.868 0.029 0.000 1.223 103 T HN -0.135 nan 8.240 nan 0.000 0.585 104 G N 0.225 109.038 108.800 0.023 0.000 3.284 104 G HA2 0.303 4.263 3.960 -0.000 0.000 0.236 104 G HA3 0.303 4.263 3.960 -0.000 0.000 0.236 104 G C 0.258 175.158 174.900 -0.001 0.000 1.158 104 G CA -0.493 44.612 45.100 0.009 0.000 0.774 104 G HN 0.683 nan 8.290 nan 0.000 0.545 105 S N 0.422 116.120 115.700 -0.005 0.000 2.525 105 S HA 0.163 4.633 4.470 -0.000 0.000 0.285 105 S C 1.176 175.756 174.600 -0.033 0.000 1.283 105 S CA 0.040 58.228 58.200 -0.019 0.000 1.072 105 S CB 1.346 64.530 63.200 -0.025 0.000 0.867 105 S HN 0.254 nan 8.310 nan 0.000 0.492 106 M N 1.613 121.189 119.600 -0.040 0.000 2.492 106 M HA 0.102 4.582 4.480 -0.000 0.000 0.255 106 M C -0.059 176.195 176.300 -0.076 0.000 1.139 106 M CA 0.425 55.693 55.300 -0.053 0.000 1.096 106 M CB 0.363 32.937 32.600 -0.044 0.000 1.360 106 M HN 0.734 nan 8.290 nan 0.000 0.480 107 E N -1.142 119.013 120.200 -0.076 0.000 2.407 107 E HA 0.813 5.163 4.350 -0.000 0.000 0.279 107 E C -1.415 175.132 176.600 -0.088 0.000 1.012 107 E CA -1.045 55.293 56.400 -0.102 0.000 0.800 107 E CB 1.266 30.908 29.700 -0.097 0.000 1.276 107 E HN 0.016 nan 8.360 nan 0.000 0.452 108 A N 0.399 123.152 122.820 -0.112 0.000 2.593 108 A HA 0.760 5.080 4.320 -0.000 0.000 0.290 108 A C -1.452 176.063 177.584 -0.116 0.000 1.126 108 A CA -0.818 51.167 52.037 -0.086 0.000 0.695 108 A CB 1.754 20.711 19.000 -0.072 0.000 1.290 108 A HN 0.563 nan 8.150 nan 0.000 0.414 109 V N 0.366 120.236 119.914 -0.073 0.000 2.407 109 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 109 V C -0.544 175.468 176.094 -0.136 0.000 1.018 109 V CA -0.581 61.633 62.300 -0.143 0.000 0.842 109 V CB 0.981 32.759 31.823 -0.076 0.000 0.996 109 V HN 1.022 nan 8.190 nan 0.000 0.426 110 C N 5.718 124.892 119.300 -0.211 0.000 2.303 110 C HA 0.604 5.063 4.460 -0.000 0.000 0.326 110 C C 0.786 175.686 174.990 -0.149 0.000 1.285 110 C CA -0.374 58.622 59.018 -0.035 0.000 1.675 110 C CB -0.181 27.639 27.740 0.133 0.000 2.289 110 C HN 0.848 nan 8.230 nan 0.000 0.512 111 F N 4.357 124.386 119.950 0.131 0.000 2.664 111 F HA 0.251 4.778 4.527 -0.000 0.000 0.303 111 F C 1.596 177.484 175.800 0.147 0.000 1.092 111 F CA 0.044 58.123 58.000 0.132 0.000 1.305 111 F CB -0.067 38.986 39.000 0.088 0.000 1.054 111 F HN 0.541 nan 8.300 nan 0.000 0.565 112 L N -0.233 121.158 121.223 0.279 0.000 2.291 112 L HA -0.118 4.222 4.340 -0.000 0.000 0.214 112 L C 2.354 179.414 176.870 0.316 0.000 1.120 112 L CA 1.372 56.368 54.840 0.259 0.000 0.799 112 L CB -1.043 41.127 42.059 0.185 0.000 0.925 112 L HN 0.235 nan 8.230 nan 0.000 0.446 113 T N -3.718 110.987 114.554 0.251 0.000 3.098 113 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 113 T C 1.327 176.118 174.700 0.151 0.000 1.145 113 T CA 0.726 62.940 62.100 0.191 0.000 1.092 113 T CB -0.187 68.688 68.868 0.012 0.000 0.908 113 T HN 0.402 nan 8.240 nan 0.000 0.526 114 E N 0.306 120.622 120.200 0.194 0.000 2.479 114 E HA 0.254 4.604 4.350 -0.000 0.000 0.193 114 E C 0.149 176.859 176.600 0.183 0.000 1.049 114 E CA -0.291 56.214 56.400 0.175 0.000 0.870 114 E CB 0.067 29.898 29.700 0.219 0.000 0.944 114 E HN 0.564 nan 8.360 nan 0.000 0.492 115 L N 1.070 122.420 121.223 0.213 0.000 2.461 115 L HA 0.057 4.397 4.340 -0.000 0.000 0.272 115 L C 0.533 177.492 176.870 0.149 0.000 1.197 115 L CA -0.035 54.953 54.840 0.246 0.000 0.836 115 L CB 0.168 42.421 42.059 0.324 0.000 1.105 115 L HN 0.117 nan 8.230 nan 0.000 0.477 116 H N 1.768 120.890 119.070 0.086 0.000 3.015 116 H HA 0.295 4.851 4.556 -0.000 0.000 0.268 116 H C -0.945 174.367 175.328 -0.028 0.000 1.113 116 H CA -0.297 55.756 56.048 0.008 0.000 1.479 116 H CB 0.500 30.260 29.762 -0.002 0.000 1.493 116 H HN 0.197 nan 8.280 nan 0.000 0.486 117 V N 6.817 126.616 119.914 -0.191 0.000 2.334 117 V HA 0.093 4.213 4.120 -0.000 0.000 0.281 117 V C -0.035 175.898 176.094 -0.268 0.000 1.016 117 V CA -1.150 61.029 62.300 -0.201 0.000 0.832 117 V CB 1.021 32.616 31.823 -0.380 0.000 0.999 117 V HN 0.863 nan 8.190 nan 0.000 0.439 118 K N 4.151 124.470 120.400 -0.136 0.000 2.356 118 K HA -0.114 4.206 4.320 -0.000 0.000 0.252 118 K C 1.355 177.813 176.600 -0.237 0.000 1.187 118 K CA 1.045 57.252 56.287 -0.134 0.000 1.227 118 K CB -0.502 31.949 32.500 -0.081 0.000 0.758 118 K HN 1.249 nan 8.250 nan 0.000 0.510 119 G N 2.427 111.086 108.800 -0.235 0.000 2.166 119 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 119 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 119 G C -0.275 174.445 174.900 -0.300 0.000 0.986 119 G CA 0.034 44.993 45.100 -0.234 0.000 0.683 119 G HN 0.487 nan 8.290 nan 0.000 0.527 120 R N 0.433 120.714 120.500 -0.365 0.000 2.445 120 R HA 0.412 4.752 4.340 -0.000 0.000 0.308 120 R C 0.530 176.734 176.300 -0.160 0.000 0.961 120 R CA -0.593 55.294 56.100 -0.355 0.000 0.862 120 R CB 1.109 31.032 30.300 -0.628 0.000 1.144 120 R HN 0.512 nan 8.270 nan 0.000 0.447 121 N N 1.087 119.778 118.700 -0.014 0.000 2.322 121 N HA -0.042 4.697 4.740 -0.000 0.000 0.270 121 N C 0.677 176.252 175.510 0.107 0.000 1.286 121 N CA -0.385 52.689 53.050 0.041 0.000 0.948 121 N CB 0.363 38.899 38.487 0.081 0.000 1.164 121 N HN 0.520 nan 8.380 nan 0.000 0.551 122 N N -0.921 117.838 118.700 0.099 0.000 2.188 122 N HA -0.243 4.497 4.740 -0.000 0.000 0.184 122 N C 1.428 177.018 175.510 0.133 0.000 1.018 122 N CA 0.897 54.002 53.050 0.092 0.000 0.858 122 N CB -0.277 38.258 38.487 0.080 0.000 0.989 122 N HN 0.652 nan 8.380 nan 0.000 0.426 123 Y N 0.038 120.384 120.300 0.076 0.000 2.128 123 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 123 Y C 2.303 178.248 175.900 0.076 0.000 1.154 123 Y CA 2.086 60.238 58.100 0.086 0.000 1.149 123 Y CB -0.821 37.731 38.460 0.154 0.000 0.976 123 Y HN 0.203 nan 8.280 nan 0.000 0.505 124 W N 1.661 123.005 121.300 0.073 0.000 2.379 124 W HA -0.156 4.504 4.660 -0.000 0.000 0.307 124 W C 2.208 178.627 176.519 -0.166 0.000 1.200 124 W CA 2.312 59.627 57.345 -0.050 0.000 1.297 124 W CB -0.104 29.378 29.460 0.035 0.000 1.140 124 W HN -0.069 nan 8.180 nan 0.000 0.507 125 K N -0.490 120.018 120.400 0.180 0.000 2.057 125 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 125 K C 1.741 178.238 176.600 -0.172 0.000 1.050 125 K CA 1.733 58.033 56.287 0.021 0.000 0.935 125 K CB -0.729 31.713 32.500 -0.096 0.000 0.715 125 K HN 0.085 nan 8.250 nan 0.000 0.439 126 V N 1.359 121.107 119.914 -0.277 0.000 2.358 126 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 126 V C 2.422 178.184 176.094 -0.554 0.000 1.047 126 V CA 1.607 63.621 62.300 -0.476 0.000 1.035 126 V CB -0.458 31.191 31.823 -0.289 0.000 0.658 126 V HN 0.303 nan 8.190 nan 0.000 0.452 127 R N -0.074 120.078 120.500 -0.579 0.000 2.081 127 R HA -0.238 4.102 4.340 -0.000 0.000 0.235 127 R C 2.401 178.343 176.300 -0.596 0.000 1.131 127 R CA 1.965 57.691 56.100 -0.624 0.000 0.960 127 R CB -0.233 29.582 30.300 -0.809 0.000 0.856 127 R HN 0.461 nan 8.270 nan 0.000 0.436 128 Q N 0.280 119.647 119.800 -0.721 0.000 2.167 128 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 128 Q C 1.705 177.468 176.000 -0.394 0.000 0.970 128 Q CA 1.931 57.333 55.803 -0.669 0.000 0.855 128 Q CB -0.196 27.869 28.738 -1.122 0.000 0.911 128 Q HN 0.442 nan 8.270 nan 0.000 0.438 129 A N -0.766 121.816 122.820 -0.396 0.000 1.898 129 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 129 A C 2.249 179.626 177.584 -0.345 0.000 1.181 129 A CA 1.481 53.275 52.037 -0.405 0.000 0.620 129 A CB -0.722 17.818 19.000 -0.766 0.000 0.819 129 A HN 0.255 nan 8.150 nan 0.000 0.442 130 V N 0.026 119.640 119.914 -0.500 0.000 2.307 130 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 130 V C 2.435 178.289 176.094 -0.400 0.000 1.045 130 V CA 2.314 64.212 62.300 -0.669 0.000 1.024 130 V CB -0.786 30.599 31.823 -0.731 0.000 0.651 130 V HN 0.639 nan 8.190 nan 0.000 0.449 131 E N -0.261 119.750 120.200 -0.316 0.000 2.058 131 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 131 E C 2.296 178.823 176.600 -0.122 0.000 0.997 131 E CA 1.919 58.199 56.400 -0.200 0.000 0.801 131 E CB -0.278 29.292 29.700 -0.218 0.000 0.746 131 E HN 0.560 nan 8.360 nan 0.000 0.450 132 T N 0.661 115.135 114.554 -0.133 0.000 2.777 132 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 132 T C 1.936 176.632 174.700 -0.006 0.000 1.040 132 T CA 1.113 63.171 62.100 -0.070 0.000 1.141 132 T CB -0.213 68.597 68.868 -0.098 0.000 0.868 132 T HN 0.251 nan 8.240 nan 0.000 0.444 133 A N 1.985 124.817 122.820 0.021 0.000 1.877 133 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 133 A C 2.318 179.999 177.584 0.161 0.000 1.186 133 A CA 1.309 53.431 52.037 0.143 0.000 0.620 133 A CB -0.344 18.854 19.000 0.330 0.000 0.822 133 A HN 0.214 nan 8.150 nan 0.000 0.443 134 K N -0.337 120.149 120.400 0.145 0.000 2.057 134 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 134 K C 1.935 178.615 176.600 0.134 0.000 1.049 134 K CA 1.727 58.108 56.287 0.156 0.000 0.931 134 K CB -0.397 32.173 32.500 0.116 0.000 0.714 134 K HN 0.673 nan 8.250 nan 0.000 0.440 135 E N 0.571 120.820 120.200 0.082 0.000 2.118 135 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 135 E C 1.622 178.294 176.600 0.119 0.000 0.992 135 E CA 1.892 58.338 56.400 0.077 0.000 0.804 135 E CB -0.160 29.551 29.700 0.018 0.000 0.741 135 E HN 0.175 nan 8.360 nan 0.000 0.458 136 T N 0.514 115.128 114.554 0.099 0.000 2.833 136 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 136 T C 1.444 176.212 174.700 0.114 0.000 1.054 136 T CA 1.232 63.390 62.100 0.096 0.000 1.135 136 T CB -0.115 68.797 68.868 0.074 0.000 0.869 136 T HN 0.186 nan 8.240 nan 0.000 0.466 137 L N -0.543 120.759 121.223 0.130 0.000 2.591 137 L HA 0.266 4.606 4.340 -0.000 0.000 0.228 137 L C 0.737 177.685 176.870 0.129 0.000 1.133 137 L CA -0.301 54.605 54.840 0.110 0.000 0.880 137 L CB -0.498 41.618 42.059 0.095 0.000 1.033 137 L HN 0.222 nan 8.230 nan 0.000 0.450 138 Y N 2.140 122.479 120.300 0.066 0.000 2.597 138 Y HA 0.159 4.709 4.550 -0.000 0.000 0.336 138 Y C 0.660 176.612 175.900 0.087 0.000 1.216 138 Y CA -0.149 58.000 58.100 0.081 0.000 1.463 138 Y CB 0.623 39.133 38.460 0.083 0.000 1.303 138 Y HN 0.144 nan 8.280 nan 0.000 0.576 139 S N 5.088 120.361 115.700 -0.710 0.000 2.547 139 S HA 0.467 4.937 4.470 -0.000 0.000 0.270 139 S C -1.560 172.699 174.600 -0.567 0.000 1.150 139 S CA -0.964 56.989 58.200 -0.411 0.000 0.850 139 S CB 1.155 64.252 63.200 -0.172 0.000 1.118 139 S HN 0.611 nan 8.310 nan 0.000 0.461 140 F N 2.110 121.859 119.950 -0.335 0.000 2.550 140 F HA 0.489 5.016 4.527 -0.000 0.000 0.348 140 F C -0.317 175.426 175.800 -0.094 0.000 1.219 140 F CA -0.956 56.926 58.000 -0.196 0.000 1.203 140 F CB 0.783 39.786 39.000 0.005 0.000 1.436 140 F HN 0.693 nan 8.300 nan 0.000 0.541 141 D N 2.044 122.225 120.400 -0.364 0.000 2.395 141 D HA -0.051 4.589 4.640 -0.000 0.000 0.213 141 D C 1.881 177.966 176.300 -0.358 0.000 1.110 141 D CA 0.295 54.127 54.000 -0.280 0.000 0.835 141 D CB 0.331 41.033 40.800 -0.164 0.000 0.965 141 D HN 0.549 nan 8.370 nan 0.000 0.505 142 Q N 0.300 119.755 119.800 -0.574 0.000 2.297 142 Q HA -0.110 4.230 4.340 -0.000 0.000 0.208 142 Q C 1.518 177.332 176.000 -0.310 0.000 0.981 142 Q CA 0.846 56.397 55.803 -0.420 0.000 0.876 142 Q CB -0.329 28.150 28.738 -0.432 0.000 0.921 142 Q HN 0.373 nan 8.270 nan 0.000 0.446 143 L N -0.017 121.011 121.223 -0.325 0.000 2.769 143 L HA 0.293 4.633 4.340 -0.000 0.000 0.240 143 L C 0.235 177.045 176.870 -0.101 0.000 1.163 143 L CA -0.150 54.593 54.840 -0.161 0.000 0.962 143 L CB 0.334 42.340 42.059 -0.089 0.000 1.258 143 L HN -0.023 nan 8.230 nan 0.000 0.513 144 K N -0.124 120.210 120.400 -0.111 0.000 2.123 144 K HA 0.292 4.612 4.320 -0.000 0.000 0.259 144 K C 1.020 177.581 176.600 -0.064 0.000 0.960 144 K CA -0.102 56.144 56.287 -0.068 0.000 0.872 144 K CB 1.931 34.395 32.500 -0.059 0.000 1.079 144 K HN -0.070 nan 8.250 nan 0.000 0.440 145 T N -1.994 112.533 114.554 -0.046 0.000 3.023 145 T HA 0.027 4.377 4.350 -0.000 0.000 0.249 145 T C 1.112 175.791 174.700 -0.035 0.000 1.050 145 T CA 0.133 62.208 62.100 -0.041 0.000 1.088 145 T CB 0.053 68.901 68.868 -0.033 0.000 0.946 145 T HN 0.294 nan 8.240 nan 0.000 0.480 146 N N 2.756 121.438 118.700 -0.030 0.000 2.093 146 N HA 0.030 4.770 4.740 -0.000 0.000 0.186 146 N C 0.450 175.943 175.510 -0.029 0.000 1.080 146 N CA 1.175 54.211 53.050 -0.025 0.000 0.891 146 N CB -0.605 37.871 38.487 -0.018 0.000 1.050 146 N HN 0.771 nan 8.380 nan 0.000 0.444 147 K N -0.206 120.177 120.400 -0.028 0.000 2.300 147 K HA -0.234 4.086 4.320 -0.000 0.000 0.503 147 K C -0.314 176.268 176.600 -0.031 0.000 1.696 147 K CA 1.346 57.614 56.287 -0.032 0.000 1.293 147 K CB -0.792 31.680 32.500 -0.046 0.000 1.621 147 K HN 0.516 nan 8.250 nan 0.000 0.827 148 S N -0.078 115.604 115.700 -0.030 0.000 3.029 148 S HA 0.123 4.593 4.470 -0.000 0.000 0.244 148 S C -0.791 173.792 174.600 -0.029 0.000 0.814 148 S CA 0.215 58.399 58.200 -0.028 0.000 1.148 148 S CB -0.433 62.755 63.200 -0.021 0.000 1.253 148 S HN 1.188 nan 8.310 nan 0.000 0.555 149 E N -0.401 119.777 120.200 -0.036 0.000 7.586 149 E HA -0.134 4.215 4.350 -0.000 0.000 0.459 149 E C -2.859 173.725 176.600 -0.028 0.000 0.356 149 E CA -0.166 56.212 56.400 -0.037 0.000 0.644 149 E CB -2.280 27.397 29.700 -0.037 0.000 0.967 149 E HN 0.342 nan 8.360 nan 0.000 0.271 150 P HA 0.028 nan 4.420 nan 0.000 0.271 150 P C -0.519 176.772 177.300 -0.015 0.000 1.244 150 P CA -0.363 62.727 63.100 -0.017 0.000 0.793 150 P CB 0.463 32.154 31.700 -0.014 0.000 0.984 151 R N 2.910 123.405 120.500 -0.010 0.000 2.196 151 R HA 0.191 4.530 4.340 -0.000 0.000 0.340 151 R C -0.731 175.563 176.300 -0.010 0.000 1.043 151 R CA -0.189 55.905 56.100 -0.010 0.000 0.883 151 R CB 0.177 30.473 30.300 -0.007 0.000 1.078 151 R HN 0.395 nan 8.270 nan 0.000 0.462 152 R N 5.683 126.174 120.500 -0.016 0.000 2.547 152 R HA 0.256 4.596 4.340 -0.000 0.000 0.280 152 R C -2.114 174.169 176.300 -0.028 0.000 1.630 152 R CA -1.737 54.351 56.100 -0.019 0.000 1.470 152 R CB 1.417 31.705 30.300 -0.020 0.000 1.178 152 R HN 0.461 nan 8.270 nan 0.000 0.591 153 P HA -0.065 nan 4.420 nan 0.000 0.220 153 P C 0.453 177.725 177.300 -0.046 0.000 1.152 153 P CA 0.123 63.205 63.100 -0.031 0.000 0.812 153 P CB 0.354 32.040 31.700 -0.022 0.000 0.792 154 L N 1.081 122.273 121.223 -0.052 0.000 2.500 154 L HA 0.053 4.393 4.340 -0.000 0.000 0.272 154 L C 1.227 178.031 176.870 -0.109 0.000 1.149 154 L CA 0.642 55.435 54.840 -0.079 0.000 0.897 154 L CB 0.008 42.023 42.059 -0.075 0.000 1.178 154 L HN -0.152 nan 8.230 nan 0.000 0.473 155 R N 3.352 123.776 120.500 -0.127 0.000 2.250 155 R HA 0.259 4.599 4.340 -0.000 0.000 0.194 155 R C -0.141 176.023 176.300 -0.227 0.000 0.927 155 R CA 0.327 56.338 56.100 -0.148 0.000 1.052 155 R CB 0.244 30.478 30.300 -0.109 0.000 1.055 155 R HN 0.519 nan 8.270 nan 0.000 0.537 156 K N 0.438 120.694 120.400 -0.239 0.000 2.464 156 K HA 0.445 4.765 4.320 -0.000 0.000 0.253 156 K C -1.184 175.214 176.600 -0.337 0.000 0.933 156 K CA -0.445 55.654 56.287 -0.314 0.000 0.801 156 K CB 2.992 35.361 32.500 -0.217 0.000 1.271 156 K HN -0.169 nan 8.250 nan 0.000 0.430 157 M N 2.703 122.021 119.600 -0.471 0.000 2.197 157 M HA 0.365 4.845 4.480 -0.000 0.000 0.301 157 M C -1.753 174.237 176.300 -0.517 0.000 0.987 157 M CA -0.728 54.294 55.300 -0.463 0.000 0.921 157 M CB 1.664 33.971 32.600 -0.488 0.000 1.569 157 M HN 0.361 nan 8.290 nan 0.000 0.431 158 V N 5.635 125.297 119.914 -0.420 0.000 2.427 158 V HA 0.496 4.616 4.120 -0.000 0.000 0.286 158 V C -0.828 175.020 176.094 -0.410 0.000 1.034 158 V CA -0.367 61.732 62.300 -0.335 0.000 0.893 158 V CB 1.291 32.996 31.823 -0.197 0.000 0.982 158 V HN 0.684 nan 8.190 nan 0.000 0.452 159 F N 3.009 122.933 119.950 -0.043 0.000 2.420 159 F HA 0.441 4.968 4.527 -0.000 0.000 0.342 159 F C 0.435 176.151 175.800 -0.141 0.000 1.113 159 F CA -0.885 57.067 58.000 -0.081 0.000 1.059 159 F CB 1.188 40.179 39.000 -0.016 0.000 1.128 159 F HN 0.457 nan 8.300 nan 0.000 0.475 160 N N 1.674 120.343 118.700 -0.052 0.000 2.456 160 N HA 0.588 5.328 4.740 -0.000 0.000 0.288 160 N C -1.388 174.140 175.510 0.030 0.000 1.059 160 N CA -0.477 52.493 53.050 -0.132 0.000 0.946 160 N CB 1.223 39.393 38.487 -0.528 0.000 1.150 160 N HN 0.403 nan 8.380 nan 0.000 0.479 161 V N 2.221 122.172 119.914 0.060 0.000 2.628 161 V HA 0.586 4.706 4.120 -0.000 0.000 0.306 161 V C -1.935 174.219 176.094 0.099 0.000 1.045 161 V CA -1.886 60.465 62.300 0.083 0.000 0.905 161 V CB 1.672 33.540 31.823 0.075 0.000 0.997 161 V HN 0.592 nan 8.190 nan 0.000 0.436 162 P HA -0.142 nan 4.420 nan 0.000 0.220 162 P C 0.669 178.024 177.300 0.091 0.000 1.155 162 P CA 2.589 65.753 63.100 0.107 0.000 0.880 162 P CB -0.029 31.725 31.700 0.091 0.000 0.790 163 T N -6.637 107.961 114.554 0.075 0.000 2.762 163 T HA 0.368 4.718 4.350 -0.000 0.000 0.301 163 T C 0.684 175.418 174.700 0.057 0.000 1.299 163 T CA -1.023 61.115 62.100 0.064 0.000 1.005 163 T CB 1.201 70.101 68.868 0.053 0.000 1.377 163 T HN -0.150 nan 8.240 nan 0.000 0.504 164 R N -0.073 120.457 120.500 0.049 0.000 2.285 164 R HA 0.066 4.406 4.340 -0.000 0.000 0.213 164 R C 2.222 178.547 176.300 0.042 0.000 1.068 164 R CA 0.393 56.520 56.100 0.044 0.000 1.004 164 R CB -0.151 30.172 30.300 0.038 0.000 0.873 164 R HN 0.416 nan 8.270 nan 0.000 0.467 165 R N 1.080 121.604 120.500 0.041 0.000 2.148 165 R HA -0.090 4.250 4.340 -0.000 0.000 0.227 165 R C 0.803 177.129 176.300 0.044 0.000 1.103 165 R CA 1.102 57.224 56.100 0.037 0.000 0.983 165 R CB 0.126 30.446 30.300 0.032 0.000 0.874 165 R HN 0.250 nan 8.270 nan 0.000 0.451 166 E N 0.176 120.408 120.200 0.052 0.000 2.463 166 E HA 0.100 4.450 4.350 -0.000 0.000 0.193 166 E C 1.542 178.183 176.600 0.069 0.000 1.041 166 E CA -0.079 56.359 56.400 0.063 0.000 0.879 166 E CB 0.128 29.868 29.700 0.067 0.000 0.997 166 E HN 0.177 nan 8.360 nan 0.000 0.478 167 L N 0.010 121.269 121.223 0.060 0.000 2.056 167 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 167 L C 1.984 178.892 176.870 0.064 0.000 1.078 167 L CA 1.316 56.191 54.840 0.059 0.000 0.749 167 L CB -0.493 41.595 42.059 0.048 0.000 0.901 167 L HN 0.193 nan 8.230 nan 0.000 0.433 168 T N -0.532 114.060 114.554 0.064 0.000 2.708 168 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 168 T C 2.118 176.884 174.700 0.109 0.000 1.037 168 T CA 1.777 63.921 62.100 0.073 0.000 1.146 168 T CB -0.226 68.680 68.868 0.064 0.000 0.865 168 T HN 0.538 nan 8.240 nan 0.000 0.435 169 S N 1.228 117.006 115.700 0.130 0.000 2.399 169 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 169 S C 2.376 177.106 174.600 0.216 0.000 1.022 169 S CA 1.230 59.563 58.200 0.223 0.000 0.983 169 S CB -1.057 62.269 63.200 0.209 0.000 0.803 169 S HN 0.521 nan 8.310 nan 0.000 0.480 170 G N 1.581 110.453 108.800 0.119 0.000 2.418 170 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 170 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 170 G C 1.385 176.308 174.900 0.039 0.000 1.158 170 G CA 0.732 45.872 45.100 0.067 0.000 0.771 170 G HN 0.653 nan 8.290 nan 0.000 0.545 171 E N -0.082 120.145 120.200 0.046 0.000 2.106 171 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 171 E C 2.780 179.352 176.600 -0.047 0.000 0.984 171 E CA 0.258 56.668 56.400 0.016 0.000 0.806 171 E CB -0.007 29.709 29.700 0.026 0.000 0.750 171 E HN 0.091 nan 8.360 nan 0.000 0.458 172 R N 0.521 120.999 120.500 -0.038 0.000 2.075 172 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 172 R C 2.210 178.297 176.300 -0.354 0.000 1.126 172 R CA 1.218 57.186 56.100 -0.219 0.000 0.963 172 R CB -0.711 29.597 30.300 0.013 0.000 0.858 172 R HN 0.166 nan 8.270 nan 0.000 0.435 173 A N 0.865 123.577 122.820 -0.181 0.000 1.933 173 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 173 A C 2.318 179.709 177.584 -0.320 0.000 1.175 173 A CA 1.119 52.874 52.037 -0.469 0.000 0.628 173 A CB -0.453 18.219 19.000 -0.547 0.000 0.814 173 A HN 0.200 nan 8.150 nan 0.000 0.444 174 I N -0.667 119.794 120.570 -0.182 0.000 2.179 174 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 174 I C 2.818 178.873 176.117 -0.102 0.000 1.088 174 I CA 1.788 63.021 61.300 -0.111 0.000 1.357 174 I CB -0.316 37.696 38.000 0.020 0.000 1.051 174 I HN 0.532 nan 8.210 nan 0.000 0.409 175 Q N 0.503 120.230 119.800 -0.121 0.000 2.096 175 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 175 Q C 2.086 178.078 176.000 -0.013 0.000 0.982 175 Q CA 1.905 57.660 55.803 -0.080 0.000 0.850 175 Q CB -0.128 28.540 28.738 -0.117 0.000 0.901 175 Q HN 0.642 nan 8.270 nan 0.000 0.422 176 H N -1.631 117.357 119.070 -0.137 0.000 2.372 176 H HA 0.010 4.566 4.556 -0.000 0.000 0.301 176 H C 2.018 177.246 175.328 -0.166 0.000 1.065 176 H CA 0.331 56.285 56.048 -0.156 0.000 1.364 176 H CB 0.040 29.702 29.762 -0.165 0.000 1.406 176 H HN 0.451 nan 8.280 nan 0.000 0.521 177 G N 0.950 109.692 108.800 -0.096 0.000 2.418 177 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 177 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 177 G C 1.637 176.467 174.900 -0.118 0.000 1.158 177 G CA 0.573 45.568 45.100 -0.175 0.000 0.771 177 G HN 0.199 nan 8.290 nan 0.000 0.545 178 L N 0.602 121.781 121.223 -0.072 0.000 2.046 178 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 178 L C 3.385 180.259 176.870 0.007 0.000 1.077 178 L CA 1.047 55.884 54.840 -0.005 0.000 0.747 178 L CB -0.317 41.772 42.059 0.051 0.000 0.896 178 L HN 0.304 nan 8.230 nan 0.000 0.432 179 A N 0.070 122.888 122.820 -0.003 0.000 1.898 179 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 179 A C 2.203 179.766 177.584 -0.035 0.000 1.181 179 A CA 1.399 53.427 52.037 -0.014 0.000 0.620 179 A CB -0.571 18.413 19.000 -0.028 0.000 0.819 179 A HN 0.340 nan 8.150 nan 0.000 0.442 180 I N -0.310 120.230 120.570 -0.050 0.000 2.286 180 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 180 I C 2.950 179.045 176.117 -0.037 0.000 1.104 180 I CA 0.919 62.185 61.300 -0.057 0.000 1.397 180 I CB -0.304 37.651 38.000 -0.075 0.000 1.072 180 I HN 0.333 nan 8.210 nan 0.000 0.417 181 A N 0.817 123.614 122.820 -0.037 0.000 1.940 181 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 181 A C 2.513 180.116 177.584 0.033 0.000 1.176 181 A CA 1.990 54.021 52.037 -0.011 0.000 0.631 181 A CB -0.806 18.190 19.000 -0.008 0.000 0.814 181 A HN 0.442 nan 8.150 nan 0.000 0.446 182 A N -0.617 122.227 122.820 0.041 0.000 1.930 182 A HA 0.187 4.506 4.320 -0.000 0.000 0.217 182 A C 2.381 180.008 177.584 0.072 0.000 1.175 182 A CA 1.769 53.850 52.037 0.074 0.000 0.627 182 A CB -1.268 17.775 19.000 0.072 0.000 0.815 182 A HN 0.689 nan 8.150 nan 0.000 0.443 183 G N 0.172 108.989 108.800 0.028 0.000 2.421 183 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 183 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 183 G C 1.539 176.470 174.900 0.052 0.000 1.171 183 G CA 1.107 46.221 45.100 0.025 0.000 0.775 183 G HN 0.452 nan 8.290 nan 0.000 0.543 184 I N 0.522 121.105 120.570 0.022 0.000 2.163 184 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 184 I C 2.743 178.866 176.117 0.010 0.000 1.085 184 I CA 1.686 62.986 61.300 0.001 0.000 1.347 184 I CB -0.213 37.770 38.000 -0.029 0.000 1.044 184 I HN 0.176 nan 8.210 nan 0.000 0.408 185 K N 1.181 121.615 120.400 0.057 0.000 2.032 185 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 185 K C 2.192 178.902 176.600 0.183 0.000 1.048 185 K CA 1.746 58.112 56.287 0.132 0.000 0.927 185 K CB -0.170 32.464 32.500 0.222 0.000 0.712 185 K HN 0.311 nan 8.250 nan 0.000 0.441 186 A N 0.924 123.858 122.820 0.190 0.000 1.908 186 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 186 A C 2.318 180.014 177.584 0.187 0.000 1.181 186 A CA 1.972 54.150 52.037 0.235 0.000 0.627 186 A CB -0.821 18.395 19.000 0.360 0.000 0.818 186 A HN 0.516 nan 8.150 nan 0.000 0.445 187 A N -0.171 122.742 122.820 0.155 0.000 1.902 187 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 187 A C 2.119 179.742 177.584 0.065 0.000 1.181 187 A CA 1.731 53.836 52.037 0.113 0.000 0.623 187 A CB -0.419 18.631 19.000 0.084 0.000 0.818 187 A HN 0.539 nan 8.150 nan 0.000 0.443 188 K N -0.291 120.117 120.400 0.012 0.000 2.026 188 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 188 K C 1.576 178.208 176.600 0.053 0.000 1.048 188 K CA 1.500 57.748 56.287 -0.065 0.000 0.929 188 K CB -0.361 31.900 32.500 -0.398 0.000 0.713 188 K HN 0.418 nan 8.250 nan 0.000 0.439 189 D N 1.247 121.772 120.400 0.208 0.000 2.104 189 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 189 D C 2.061 178.437 176.300 0.127 0.000 0.994 189 D CA 1.063 55.235 54.000 0.286 0.000 0.830 189 D CB -0.298 40.735 40.800 0.389 0.000 0.959 189 D HN 0.127 nan 8.370 nan 0.000 0.452 190 L N 0.557 121.844 121.223 0.107 0.000 2.046 190 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 190 L C 2.628 179.508 176.870 0.017 0.000 1.077 190 L CA 1.443 56.327 54.840 0.073 0.000 0.747 190 L CB -0.776 41.303 42.059 0.033 0.000 0.896 190 L HN 0.089 nan 8.230 nan 0.000 0.432 191 G N -0.221 108.602 108.800 0.039 0.000 2.418 191 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 191 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 191 G C 1.390 176.271 174.900 -0.032 0.000 1.158 191 G CA 0.589 45.747 45.100 0.097 0.000 0.771 191 G HN 0.309 nan 8.290 nan 0.000 0.545 192 N N 0.079 118.686 118.700 -0.156 0.000 2.331 192 N HA 0.018 4.758 4.740 -0.000 0.000 0.180 192 N C 1.120 176.280 175.510 -0.583 0.000 1.019 192 N CA 0.290 53.045 53.050 -0.490 0.000 0.881 192 N CB -0.172 37.718 38.487 -0.996 0.000 0.972 192 N HN 0.166 nan 8.380 nan 0.000 0.435 193 M N 1.998 121.396 119.600 -0.336 0.000 2.251 193 M HA 0.087 4.567 4.480 -0.000 0.000 0.343 193 M C -2.041 174.150 176.300 -0.182 0.000 1.245 193 M CA -1.608 53.633 55.300 -0.099 0.000 1.061 193 M CB -0.330 32.220 32.600 -0.084 0.000 1.723 193 M HN -0.104 nan 8.290 nan 0.000 0.449 194 P HA 0.179 nan 4.420 nan 0.000 0.272 194 P C -2.152 175.043 177.300 -0.174 0.000 1.223 194 P CA -1.122 61.880 63.100 -0.164 0.000 0.784 194 P CB -0.317 31.313 31.700 -0.116 0.000 0.923 195 P HA -0.148 nan 4.420 nan 0.000 0.225 195 P C 1.255 178.475 177.300 -0.133 0.000 1.148 195 P CA 1.151 64.176 63.100 -0.124 0.000 0.779 195 P CB -0.161 31.458 31.700 -0.134 0.000 0.780 196 N N -0.242 118.363 118.700 -0.158 0.000 2.104 196 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 196 N C 1.400 176.833 175.510 -0.129 0.000 1.024 196 N CA 1.574 54.542 53.050 -0.136 0.000 0.853 196 N CB -0.463 37.944 38.487 -0.133 0.000 1.008 196 N HN 0.122 nan 8.380 nan 0.000 0.424 197 I N -1.688 118.774 120.570 -0.179 0.000 3.443 197 I HA 0.123 4.293 4.170 -0.000 0.000 0.277 197 I C 0.390 176.244 176.117 -0.437 0.000 1.169 197 I CA -0.070 61.069 61.300 -0.268 0.000 1.419 197 I CB 0.235 38.055 38.000 -0.301 0.000 1.331 197 I HN 0.082 nan 8.210 nan 0.000 0.458 198 C N 4.263 123.316 119.300 -0.413 0.000 2.210 198 C HA 0.300 4.760 4.460 -0.000 0.000 0.377 198 C C 0.337 175.290 174.990 -0.062 0.000 1.037 198 C CA -0.687 58.128 59.018 -0.340 0.000 1.405 198 C CB -2.511 25.099 27.740 -0.217 0.000 1.802 198 C HN 0.424 nan 8.230 nan 0.000 0.495 199 N N 3.437 122.161 118.700 0.040 0.000 2.815 199 N HA 0.625 5.365 4.740 -0.000 0.000 0.315 199 N C 0.795 176.377 175.510 0.120 0.000 1.320 199 N CA -0.216 52.876 53.050 0.070 0.000 0.846 199 N CB 0.534 39.050 38.487 0.048 0.000 1.344 199 N HN 0.291 nan 8.380 nan 0.000 0.593 200 A N -0.321 122.555 122.820 0.093 0.000 1.917 200 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 200 A C 2.088 179.727 177.584 0.090 0.000 1.182 200 A CA 2.446 54.539 52.037 0.092 0.000 0.633 200 A CB -1.649 17.401 19.000 0.083 0.000 0.819 200 A HN 0.839 nan 8.150 nan 0.000 0.448 201 A N -1.882 120.992 122.820 0.089 0.000 1.972 201 A HA -0.101 4.218 4.320 -0.000 0.000 0.219 201 A C 2.118 179.760 177.584 0.097 0.000 1.169 201 A CA 1.642 53.725 52.037 0.077 0.000 0.635 201 A CB -0.724 18.317 19.000 0.068 0.000 0.810 201 A HN 0.713 nan 8.150 nan 0.000 0.446 202 Y N 0.438 120.739 120.300 0.002 0.000 2.200 202 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 202 Y C 1.975 177.864 175.900 -0.018 0.000 1.137 202 Y CA 1.739 59.834 58.100 -0.008 0.000 1.163 202 Y CB -0.229 38.222 38.460 -0.014 0.000 0.988 202 Y HN 0.219 nan 8.280 nan 0.000 0.518 203 L N -0.640 120.629 121.223 0.076 0.000 2.083 203 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 203 L C 2.728 179.578 176.870 -0.033 0.000 1.083 203 L CA 1.142 55.975 54.840 -0.011 0.000 0.752 203 L CB -0.970 41.126 42.059 0.063 0.000 0.899 203 L HN 0.321 nan 8.230 nan 0.000 0.433 204 A N -0.873 121.948 122.820 0.001 0.000 1.898 204 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 204 A C 2.549 180.121 177.584 -0.021 0.000 1.181 204 A CA 1.985 54.029 52.037 0.011 0.000 0.620 204 A CB -0.676 18.336 19.000 0.021 0.000 0.819 204 A HN 0.363 nan 8.150 nan 0.000 0.442 205 S N -1.003 114.652 115.700 -0.075 0.000 2.368 205 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 205 S C 2.170 176.693 174.600 -0.128 0.000 1.030 205 S CA 1.627 59.765 58.200 -0.103 0.000 0.999 205 S CB -0.372 62.742 63.200 -0.144 0.000 0.844 205 S HN 0.574 nan 8.310 nan 0.000 0.459 206 Q N 0.704 120.360 119.800 -0.239 0.000 2.119 206 Q HA 0.045 4.385 4.340 -0.000 0.000 0.201 206 Q C 2.510 178.577 176.000 0.113 0.000 0.972 206 Q CA 1.417 57.111 55.803 -0.183 0.000 0.847 206 Q CB -0.889 27.565 28.738 -0.473 0.000 0.903 206 Q HN 0.672 nan 8.270 nan 0.000 0.433 207 A N 1.380 124.271 122.820 0.119 0.000 1.902 207 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 207 A C 2.153 179.814 177.584 0.127 0.000 1.181 207 A CA 1.146 53.303 52.037 0.201 0.000 0.623 207 A CB -0.379 18.707 19.000 0.143 0.000 0.818 207 A HN 0.233 nan 8.150 nan 0.000 0.443 208 R N -0.492 120.052 120.500 0.073 0.000 2.096 208 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 208 R C 2.299 178.640 176.300 0.068 0.000 1.127 208 R CA 1.531 57.667 56.100 0.059 0.000 0.968 208 R CB -0.350 29.969 30.300 0.033 0.000 0.861 208 R HN 0.692 nan 8.270 nan 0.000 0.440 209 Q N 0.361 120.203 119.800 0.069 0.000 2.224 209 Q HA -0.117 4.223 4.340 -0.000 0.000 0.203 209 Q C 2.068 178.143 176.000 0.126 0.000 0.970 209 Q CA 0.790 56.639 55.803 0.075 0.000 0.865 209 Q CB -0.044 28.726 28.738 0.053 0.000 0.922 209 Q HN 0.163 nan 8.270 nan 0.000 0.445 210 L N 0.598 121.928 121.223 0.178 0.000 2.027 210 L HA -0.068 4.272 4.340 -0.000 0.000 0.206 210 L C 2.184 179.186 176.870 0.220 0.000 1.074 210 L CA 1.898 56.864 54.840 0.210 0.000 0.745 210 L CB -0.731 41.391 42.059 0.105 0.000 0.898 210 L HN 0.095 nan 8.230 nan 0.000 0.433 211 A N -0.614 122.293 122.820 0.144 0.000 1.883 211 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 211 A C 1.972 179.629 177.584 0.122 0.000 1.186 211 A CA 1.991 54.105 52.037 0.129 0.000 0.624 211 A CB -0.935 18.116 19.000 0.086 0.000 0.822 211 A HN 0.541 nan 8.150 nan 0.000 0.444 212 D N 0.005 120.457 120.400 0.087 0.000 2.178 212 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 212 D C 2.111 178.423 176.300 0.020 0.000 0.980 212 D CA 1.541 55.570 54.000 0.048 0.000 0.842 212 D CB -0.347 40.472 40.800 0.032 0.000 0.948 212 D HN 0.407 nan 8.370 nan 0.000 0.472 213 S N -0.700 115.014 115.700 0.023 0.000 2.461 213 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 213 S C 0.269 174.644 174.600 -0.376 0.000 1.005 213 S CA 0.403 58.498 58.200 -0.175 0.000 0.942 213 S CB 0.021 63.093 63.200 -0.213 0.000 0.776 213 S HN 0.324 nan 8.310 nan 0.000 0.514 214 Y N 0.473 120.790 120.300 0.028 0.000 2.555 214 Y HA 0.260 4.810 4.550 -0.000 0.000 0.317 214 Y C 1.303 177.226 175.900 0.039 0.000 0.928 214 Y CA -0.938 57.185 58.100 0.039 0.000 1.116 214 Y CB -0.369 38.122 38.460 0.052 0.000 1.169 214 Y HN 0.154 nan 8.280 nan 0.000 0.627 215 S N -1.253 114.522 115.700 0.124 0.000 2.500 215 S HA -0.167 4.303 4.470 -0.000 0.000 0.239 215 S C 1.748 176.390 174.600 0.071 0.000 0.989 215 S CA 0.834 59.084 58.200 0.084 0.000 0.951 215 S CB 0.045 63.273 63.200 0.047 0.000 0.759 215 S HN 0.487 nan 8.310 nan 0.000 0.523 216 K N 1.412 121.864 120.400 0.085 0.000 2.057 216 K HA 0.023 4.343 4.320 -0.000 0.000 0.206 216 K C 1.264 177.888 176.600 0.040 0.000 1.050 216 K CA 1.397 57.719 56.287 0.059 0.000 0.935 216 K CB -0.169 32.374 32.500 0.072 0.000 0.715 216 K HN 0.403 nan 8.250 nan 0.000 0.439 217 N N -0.444 118.304 118.700 0.079 0.000 2.332 217 N HA 0.042 4.782 4.740 -0.000 0.000 0.190 217 N C -0.147 175.368 175.510 0.008 0.000 1.117 217 N CA 0.197 53.240 53.050 -0.011 0.000 0.883 217 N CB 0.965 39.460 38.487 0.014 0.000 1.089 217 N HN -0.135 nan 8.380 nan 0.000 0.480 218 V N 1.995 121.976 119.914 0.112 0.000 2.547 218 V HA 0.525 4.645 4.120 -0.000 0.000 0.299 218 V C -0.045 176.088 176.094 0.065 0.000 1.040 218 V CA -0.612 61.749 62.300 0.100 0.000 0.913 218 V CB 2.340 34.240 31.823 0.130 0.000 0.992 218 V HN -0.048 nan 8.190 nan 0.000 0.449 219 I N 2.365 122.960 120.570 0.042 0.000 2.569 219 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 219 I C -0.462 175.679 176.117 0.040 0.000 1.088 219 I CA -0.191 61.132 61.300 0.038 0.000 1.047 219 I CB 2.680 40.694 38.000 0.023 0.000 1.237 219 I HN 0.546 nan 8.210 nan 0.000 0.421 220 T N 5.597 120.181 114.554 0.050 0.000 2.829 220 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 220 T C -0.475 174.261 174.700 0.060 0.000 0.999 220 T CA -0.716 61.417 62.100 0.056 0.000 0.983 220 T CB 1.597 70.503 68.868 0.063 0.000 0.968 220 T HN 0.466 nan 8.240 nan 0.000 0.446 221 R N 1.139 121.682 120.500 0.073 0.000 2.807 221 R HA 0.814 5.154 4.340 -0.000 0.000 0.276 221 R C -1.473 174.870 176.300 0.071 0.000 0.979 221 R CA -0.954 55.193 56.100 0.078 0.000 0.928 221 R CB 2.193 32.561 30.300 0.114 0.000 1.191 221 R HN 0.334 nan 8.270 nan 0.000 0.471 222 V N 3.399 123.343 119.914 0.050 0.000 2.525 222 V HA 0.382 4.502 4.120 -0.000 0.000 0.299 222 V C -0.808 175.287 176.094 0.002 0.000 1.034 222 V CA -0.767 61.550 62.300 0.027 0.000 0.863 222 V CB 1.777 33.613 31.823 0.021 0.000 0.999 222 V HN 0.523 nan 8.190 nan 0.000 0.423 223 I N 4.269 124.816 120.570 -0.038 0.000 2.321 223 I HA 0.665 4.835 4.170 -0.000 0.000 0.291 223 I C 0.940 176.983 176.117 -0.124 0.000 0.998 223 I CA 0.570 61.816 61.300 -0.089 0.000 1.227 223 I CB 1.485 39.378 38.000 -0.178 0.000 1.368 223 I HN 0.692 nan 8.210 nan 0.000 0.466 224 G N 3.897 112.636 108.800 -0.101 0.000 2.557 224 G HA2 0.318 4.278 3.960 -0.000 0.000 0.302 224 G HA3 0.318 4.278 3.960 -0.000 0.000 0.302 224 G C 0.527 175.342 174.900 -0.142 0.000 1.311 224 G CA -0.312 44.724 45.100 -0.106 0.000 1.030 224 G HN 0.634 nan 8.290 nan 0.000 0.509 225 E N -0.937 119.192 120.200 -0.119 0.000 2.085 225 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 225 E C 2.343 178.888 176.600 -0.092 0.000 0.994 225 E CA 1.383 57.709 56.400 -0.123 0.000 0.801 225 E CB 0.064 29.716 29.700 -0.081 0.000 0.743 225 E HN 0.462 nan 8.360 nan 0.000 0.453 226 Q N 1.217 120.981 119.800 -0.060 0.000 2.084 226 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 226 Q C 1.868 177.841 176.000 -0.046 0.000 0.978 226 Q CA 1.716 57.496 55.803 -0.038 0.000 0.844 226 Q CB -0.056 28.668 28.738 -0.022 0.000 0.898 226 Q HN 0.266 nan 8.270 nan 0.000 0.426 227 Q N -0.834 118.931 119.800 -0.059 0.000 2.124 227 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 227 Q C 2.124 178.072 176.000 -0.087 0.000 0.977 227 Q CA 1.642 57.412 55.803 -0.055 0.000 0.850 227 Q CB -0.121 28.586 28.738 -0.052 0.000 0.901 227 Q HN 0.429 nan 8.270 nan 0.000 0.429 228 M N 0.245 119.756 119.600 -0.148 0.000 2.159 228 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 228 M C 2.216 178.419 176.300 -0.161 0.000 1.063 228 M CA 1.366 56.542 55.300 -0.207 0.000 1.110 228 M CB -0.110 32.298 32.600 -0.319 0.000 1.374 228 M HN 0.055 nan 8.290 nan 0.000 0.411 229 K N 0.497 120.838 120.400 -0.098 0.000 2.057 229 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 229 K C 1.628 178.215 176.600 -0.022 0.000 1.050 229 K CA 1.531 57.798 56.287 -0.034 0.000 0.935 229 K CB 0.038 32.555 32.500 0.028 0.000 0.715 229 K HN 0.303 nan 8.250 nan 0.000 0.439 230 E N 0.452 120.640 120.200 -0.020 0.000 2.153 230 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 230 E C 1.728 178.319 176.600 -0.016 0.000 0.988 230 E CA 1.047 57.445 56.400 -0.003 0.000 0.811 230 E CB 0.041 29.740 29.700 -0.001 0.000 0.746 230 E HN 0.283 nan 8.360 nan 0.000 0.466 231 L N -0.825 120.372 121.223 -0.044 0.000 2.554 231 L HA 0.116 4.456 4.340 -0.000 0.000 0.226 231 L C 1.324 178.140 176.870 -0.091 0.000 1.137 231 L CA 0.379 55.200 54.840 -0.032 0.000 0.863 231 L CB 0.041 42.107 42.059 0.011 0.000 0.985 231 L HN 0.292 nan 8.230 nan 0.000 0.451 232 G N 0.150 108.822 108.800 -0.213 0.000 2.147 232 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.244 232 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.244 232 G C 0.377 174.918 174.900 -0.598 0.000 1.005 232 G CA -0.012 44.822 45.100 -0.442 0.000 0.713 232 G HN 0.319 nan 8.290 nan 0.000 0.515 233 M N 1.520 120.853 119.600 -0.444 0.000 3.709 233 M HA 0.251 4.730 4.480 -0.000 0.000 0.202 233 M C 1.415 177.583 176.300 -0.221 0.000 1.360 233 M CA -0.289 54.863 55.300 -0.246 0.000 1.600 233 M CB -0.203 32.299 32.600 -0.164 0.000 1.061 233 M HN 0.235 nan 8.290 nan 0.000 0.575 234 H N -1.258 117.826 119.070 0.023 0.000 2.524 234 H HA -0.031 4.525 4.556 -0.000 0.000 0.282 234 H C 2.239 177.580 175.328 0.021 0.000 1.016 234 H CA 1.043 57.101 56.048 0.017 0.000 1.270 234 H CB 0.057 29.835 29.762 0.026 0.000 1.394 234 H HN 0.492 nan 8.280 nan 0.000 0.568 235 S N 0.217 115.986 115.700 0.116 0.000 2.348 235 S HA -0.162 4.308 4.470 -0.000 0.000 0.219 235 S C 2.072 176.696 174.600 0.041 0.000 1.033 235 S CA 0.440 58.681 58.200 0.069 0.000 0.974 235 S CB -0.407 62.826 63.200 0.055 0.000 0.868 235 S HN 0.357 nan 8.310 nan 0.000 0.459 236 Y N 2.265 122.508 120.300 -0.095 0.000 2.081 236 Y HA -0.086 4.464 4.550 -0.000 0.000 0.280 236 Y C 2.021 177.848 175.900 -0.121 0.000 1.163 236 Y CA 1.541 59.574 58.100 -0.111 0.000 1.135 236 Y CB -0.944 37.454 38.460 -0.104 0.000 0.970 236 Y HN 0.275 nan 8.280 nan 0.000 0.498 237 L N -0.518 120.769 121.223 0.106 0.000 2.012 237 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 237 L C 2.762 179.620 176.870 -0.019 0.000 1.073 237 L CA 1.381 56.230 54.840 0.016 0.000 0.748 237 L CB -1.017 41.047 42.059 0.008 0.000 0.891 237 L HN 0.289 nan 8.230 nan 0.000 0.431 238 A N -0.496 122.288 122.820 -0.060 0.000 1.940 238 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 238 A C 2.316 179.600 177.584 -0.499 0.000 1.176 238 A CA 1.982 53.904 52.037 -0.192 0.000 0.631 238 A CB -0.874 18.026 19.000 -0.167 0.000 0.814 238 A HN 0.231 nan 8.150 nan 0.000 0.446 239 V N -0.443 119.148 119.914 -0.538 0.000 2.343 239 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 239 V C 2.633 178.602 176.094 -0.208 0.000 1.051 239 V CA 2.018 63.965 62.300 -0.587 0.000 1.036 239 V CB -1.128 30.501 31.823 -0.323 0.000 0.654 239 V HN 0.632 nan 8.190 nan 0.000 0.451 240 G N -1.791 106.968 108.800 -0.068 0.000 2.777 240 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.211 240 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.211 240 G C 1.357 176.263 174.900 0.011 0.000 1.149 240 G CA 0.507 45.615 45.100 0.012 0.000 0.785 240 G HN 0.501 nan 8.290 nan 0.000 0.536 241 Q N 0.328 120.121 119.800 -0.013 0.000 2.118 241 Q HA -0.176 4.163 4.340 -0.000 0.000 0.211 241 Q C 2.494 178.521 176.000 0.044 0.000 0.998 241 Q CA 2.053 57.866 55.803 0.017 0.000 0.872 241 Q CB -0.583 28.167 28.738 0.019 0.000 0.925 241 Q HN 0.379 nan 8.270 nan 0.000 0.414 242 G N -0.046 108.796 108.800 0.070 0.000 2.484 242 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.218 242 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.218 242 G C 0.573 175.510 174.900 0.062 0.000 1.130 242 G CA 0.528 45.675 45.100 0.078 0.000 0.784 242 G HN 0.356 nan 8.290 nan 0.000 0.543 243 S N -0.379 115.356 115.700 0.058 0.000 2.586 243 S HA 0.230 4.700 4.470 -0.000 0.000 0.274 243 S C 1.549 176.172 174.600 0.037 0.000 1.281 243 S CA 0.106 58.338 58.200 0.053 0.000 1.035 243 S CB 1.428 64.666 63.200 0.063 0.000 0.962 243 S HN 0.519 nan 8.310 nan 0.000 0.512 244 Q N 3.047 122.865 119.800 0.030 0.000 2.297 244 Q HA 0.036 4.376 4.340 -0.000 0.000 0.204 244 Q C 0.070 176.082 176.000 0.020 0.000 0.962 244 Q CA 0.831 56.646 55.803 0.020 0.000 0.879 244 Q CB -0.445 28.301 28.738 0.013 0.000 0.947 244 Q HN 0.706 nan 8.270 nan 0.000 0.462 245 N N 2.019 120.735 118.700 0.027 0.000 2.513 245 N HA 0.008 4.747 4.740 -0.000 0.000 0.268 245 N C -0.964 174.564 175.510 0.029 0.000 1.180 245 N CA -0.190 52.878 53.050 0.029 0.000 0.948 245 N CB 0.677 39.188 38.487 0.040 0.000 1.083 245 N HN 0.264 nan 8.380 nan 0.000 0.455 246 E N 1.424 121.638 120.200 0.022 0.000 2.290 246 E HA 0.042 4.392 4.350 -0.000 0.000 0.277 246 E C -0.714 175.896 176.600 0.017 0.000 1.035 246 E CA -0.480 55.926 56.400 0.011 0.000 0.873 246 E CB 0.606 30.306 29.700 -0.001 0.000 1.029 246 E HN 0.412 nan 8.360 nan 0.000 0.419 247 S N 4.437 120.140 115.700 0.005 0.000 2.525 247 S HA 0.153 4.623 4.470 -0.000 0.000 0.285 247 S C -0.233 174.334 174.600 -0.054 0.000 1.283 247 S CA -0.040 58.174 58.200 0.024 0.000 1.072 247 S CB 0.081 63.268 63.200 -0.021 0.000 0.867 247 S HN 0.398 nan 8.310 nan 0.000 0.492 248 L N 3.698 124.931 121.223 0.016 0.000 2.409 248 L HA 0.504 4.844 4.340 -0.000 0.000 0.272 248 L C -0.434 176.462 176.870 0.043 0.000 0.980 248 L CA -0.276 54.556 54.840 -0.014 0.000 0.826 248 L CB 1.832 43.900 42.059 0.015 0.000 1.268 248 L HN 0.570 nan 8.230 nan 0.000 0.407 249 M N 3.052 122.636 119.600 -0.027 0.000 2.061 249 M HA 0.416 4.896 4.480 -0.000 0.000 0.346 249 M C -0.912 175.405 176.300 0.028 0.000 1.112 249 M CA -0.024 55.297 55.300 0.035 0.000 1.021 249 M CB 1.145 33.707 32.600 -0.062 0.000 1.530 249 M HN 0.511 nan 8.290 nan 0.000 0.437 250 S N 3.910 119.653 115.700 0.071 0.000 2.457 250 S HA 0.526 4.995 4.470 -0.000 0.000 0.289 250 S C -0.617 174.040 174.600 0.095 0.000 1.163 250 S CA -0.747 57.499 58.200 0.076 0.000 1.078 250 S CB 1.297 64.548 63.200 0.085 0.000 0.987 250 S HN 0.596 nan 8.310 nan 0.000 0.482 251 V N 5.267 125.241 119.914 0.101 0.000 2.357 251 V HA 0.425 4.544 4.120 -0.000 0.000 0.284 251 V C -0.334 175.796 176.094 0.059 0.000 1.018 251 V CA -0.484 61.882 62.300 0.110 0.000 0.841 251 V CB 0.795 32.741 31.823 0.204 0.000 0.991 251 V HN 0.775 nan 8.190 nan 0.000 0.437 252 I N 4.544 125.130 120.570 0.026 0.000 2.330 252 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 252 I C 0.119 176.217 176.117 -0.032 0.000 1.001 252 I CA -0.293 61.012 61.300 0.009 0.000 1.193 252 I CB 1.354 39.357 38.000 0.006 0.000 1.345 252 I HN 0.593 nan 8.210 nan 0.000 0.461 253 E N 5.909 126.092 120.200 -0.029 0.000 2.133 253 E HA 0.239 4.589 4.350 -0.000 0.000 0.274 253 E C -1.428 175.179 176.600 0.011 0.000 0.930 253 E CA -0.698 55.668 56.400 -0.057 0.000 0.770 253 E CB 2.033 31.679 29.700 -0.090 0.000 1.104 253 E HN 0.411 nan 8.360 nan 0.000 0.403 254 Y N 3.307 123.542 120.300 -0.108 0.000 2.334 254 Y HA 0.268 4.818 4.550 -0.000 0.000 0.336 254 Y C -0.738 175.116 175.900 -0.077 0.000 0.960 254 Y CA -0.953 57.090 58.100 -0.094 0.000 1.164 254 Y CB 0.913 39.303 38.460 -0.116 0.000 1.155 254 Y HN 0.285 nan 8.280 nan 0.000 0.478 255 K N 4.376 124.378 120.400 -0.664 0.000 2.316 255 K HA 0.508 4.827 4.320 -0.000 0.000 0.267 255 K C 0.293 176.398 176.600 -0.824 0.000 1.025 255 K CA -0.235 55.725 56.287 -0.545 0.000 0.896 255 K CB 0.547 32.879 32.500 -0.280 0.000 1.124 255 K HN 0.959 nan 8.250 nan 0.000 0.451 256 G N 3.065 111.457 108.800 -0.680 0.000 3.441 256 G HA2 0.028 3.988 3.960 -0.000 0.000 0.263 256 G HA3 0.028 3.988 3.960 -0.000 0.000 0.263 256 G C -0.416 174.398 174.900 -0.143 0.000 1.014 256 G CA -0.272 44.580 45.100 -0.414 0.000 0.833 256 G HN 0.691 nan 8.290 nan 0.000 0.514 257 N N -0.631 117.985 118.700 -0.140 0.000 2.500 257 N HA 0.478 5.218 4.740 -0.000 0.000 0.291 257 N C 0.816 176.284 175.510 -0.070 0.000 1.092 257 N CA -0.241 52.766 53.050 -0.071 0.000 0.890 257 N CB 1.552 40.014 38.487 -0.041 0.000 1.466 257 N HN -0.095 nan 8.380 nan 0.000 0.507 258 A N 2.209 124.998 122.820 -0.052 0.000 2.169 258 A HA 0.074 4.394 4.320 -0.000 0.000 0.212 258 A C 1.013 178.581 177.584 -0.027 0.000 1.153 258 A CA 0.087 52.099 52.037 -0.042 0.000 0.756 258 A CB -0.176 18.803 19.000 -0.035 0.000 0.813 258 A HN 0.584 nan 8.150 nan 0.000 0.471 259 S N -0.096 115.590 115.700 -0.022 0.000 2.558 259 S HA -0.029 4.441 4.470 -0.000 0.000 0.291 259 S C 1.163 175.756 174.600 -0.012 0.000 1.306 259 S CA -0.068 58.124 58.200 -0.014 0.000 1.056 259 S CB 0.409 63.603 63.200 -0.010 0.000 0.836 259 S HN 0.457 nan 8.310 nan 0.000 0.504 260 E N 1.844 122.040 120.200 -0.007 0.000 2.107 260 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 260 E C 0.937 177.537 176.600 0.000 0.000 0.982 260 E CA 1.170 57.568 56.400 -0.003 0.000 0.809 260 E CB -0.199 29.500 29.700 -0.002 0.000 0.756 260 E HN 0.912 nan 8.360 nan 0.000 0.459 261 D N -0.477 119.924 120.400 0.001 0.000 2.370 261 D HA 0.120 4.760 4.640 -0.000 0.000 0.230 261 D C -0.026 176.277 176.300 0.005 0.000 1.143 261 D CA -0.195 53.808 54.000 0.005 0.000 0.834 261 D CB -0.229 40.575 40.800 0.006 0.000 0.944 261 D HN -0.055 nan 8.370 nan 0.000 0.504 262 A N 0.575 123.396 122.820 0.001 0.000 2.354 262 A HA 0.612 4.932 4.320 -0.000 0.000 0.269 262 A C 0.209 177.796 177.584 0.006 0.000 1.109 262 A CA -0.563 51.474 52.037 -0.001 0.000 0.800 262 A CB 0.510 19.503 19.000 -0.011 0.000 1.045 262 A HN 0.202 nan 8.150 nan 0.000 0.489 263 R N 1.961 122.467 120.500 0.011 0.000 2.778 263 R HA 0.603 4.942 4.340 -0.000 0.000 0.277 263 R C -2.749 173.561 176.300 0.017 0.000 0.977 263 R CA -1.680 54.432 56.100 0.021 0.000 0.950 263 R CB 1.996 32.315 30.300 0.031 0.000 1.165 263 R HN 0.601 nan 8.270 nan 0.000 0.474 264 P HA 0.311 nan 4.420 nan 0.000 0.287 264 P C -0.703 176.609 177.300 0.020 0.000 1.270 264 P CA -0.502 62.601 63.100 0.004 0.000 0.844 264 P CB 1.218 32.897 31.700 -0.035 0.000 1.068 265 I N 1.730 122.321 120.570 0.035 0.000 2.371 265 I HA 0.176 4.346 4.170 -0.000 0.000 0.290 265 I C 0.120 176.259 176.117 0.037 0.000 1.028 265 I CA -0.650 60.694 61.300 0.073 0.000 1.345 265 I CB 1.200 39.279 38.000 0.133 0.000 1.407 265 I HN 0.004 nan 8.210 nan 0.000 0.501 266 V N 7.909 127.836 119.914 0.022 0.000 2.384 266 V HA 0.387 4.507 4.120 -0.000 0.000 0.287 266 V C -0.019 176.097 176.094 0.036 0.000 1.020 266 V CA -0.589 61.713 62.300 0.005 0.000 0.850 266 V CB 1.483 33.306 31.823 -0.001 0.000 0.987 266 V HN 0.451 nan 8.190 nan 0.000 0.436 267 L N 5.658 126.905 121.223 0.040 0.000 2.287 267 L HA 0.613 4.953 4.340 -0.000 0.000 0.287 267 L C -0.628 176.289 176.870 0.078 0.000 1.022 267 L CA -0.689 54.183 54.840 0.054 0.000 0.814 267 L CB 1.757 43.840 42.059 0.039 0.000 1.217 267 L HN 0.339 nan 8.230 nan 0.000 0.420 268 V N 2.368 122.345 119.914 0.106 0.000 2.334 268 V HA 0.535 4.655 4.120 -0.000 0.000 0.281 268 V C 0.586 176.747 176.094 0.112 0.000 1.016 268 V CA -0.465 61.909 62.300 0.124 0.000 0.832 268 V CB 1.468 33.386 31.823 0.158 0.000 0.999 268 V HN 0.861 nan 8.190 nan 0.000 0.439 269 G N 3.338 112.196 108.800 0.096 0.000 2.343 269 G HA2 0.442 4.402 3.960 -0.000 0.000 0.319 269 G HA3 0.442 4.402 3.960 -0.000 0.000 0.319 269 G C -0.393 174.547 174.900 0.067 0.000 1.126 269 G CA -0.649 44.503 45.100 0.087 0.000 0.889 269 G HN 0.672 nan 8.290 nan 0.000 0.457 270 K N 1.721 122.158 120.400 0.061 0.000 2.412 270 K HA 0.267 4.587 4.320 -0.000 0.000 0.284 270 K C 0.725 177.339 176.600 0.024 0.000 1.046 270 K CA -0.052 56.247 56.287 0.021 0.000 0.999 270 K CB 0.355 32.876 32.500 0.035 0.000 0.941 270 K HN 0.426 nan 8.250 nan 0.000 0.474 271 G N 6.023 114.823 108.800 0.001 0.000 4.637 271 G HA2 0.185 4.145 3.960 -0.000 0.000 0.308 271 G HA3 0.185 4.145 3.960 -0.000 0.000 0.308 271 G C -0.262 174.645 174.900 0.011 0.000 1.377 271 G CA -0.498 44.617 45.100 0.025 0.000 1.176 271 G HN 0.484 nan 8.290 nan 0.000 0.601 272 L N 2.895 124.111 121.223 -0.012 0.000 2.454 272 L HA 0.109 4.448 4.340 -0.000 0.000 0.284 272 L C 2.075 178.938 176.870 -0.010 0.000 1.139 272 L CA 0.457 55.283 54.840 -0.024 0.000 0.911 272 L CB 0.002 42.025 42.059 -0.059 0.000 1.262 272 L HN 0.470 nan 8.230 nan 0.000 0.453 273 T N 0.818 115.391 114.554 0.030 0.000 2.929 273 T HA -0.116 4.234 4.350 -0.000 0.000 0.271 273 T C 0.368 175.133 174.700 0.108 0.000 1.085 273 T CA 0.710 62.838 62.100 0.046 0.000 1.125 273 T CB 0.002 68.904 68.868 0.056 0.000 0.874 273 T HN 0.227 nan 8.240 nan 0.000 0.494 274 F N 0.565 120.478 119.950 -0.061 0.000 2.650 274 F HA 0.508 5.035 4.527 -0.000 0.000 0.310 274 F C -2.374 173.402 175.800 -0.040 0.000 1.112 274 F CA -1.805 56.151 58.000 -0.073 0.000 0.986 274 F CB 2.103 41.060 39.000 -0.072 0.000 1.285 274 F HN -0.071 nan 8.300 nan 0.000 0.440 275 D N 2.030 121.742 120.400 -1.146 0.000 2.473 275 D HA 0.281 4.921 4.640 -0.000 0.000 0.253 275 D C 0.007 175.794 176.300 -0.856 0.000 1.233 275 D CA -0.015 53.578 54.000 -0.679 0.000 0.908 275 D CB 1.556 42.133 40.800 -0.371 0.000 1.170 275 D HN 0.429 nan 8.370 nan 0.000 0.558 276 S N 1.964 117.423 115.700 -0.402 0.000 2.558 276 S HA 0.343 4.813 4.470 -0.000 0.000 0.217 276 S C 1.698 176.269 174.600 -0.049 0.000 0.975 276 S CA 0.468 58.620 58.200 -0.081 0.000 0.912 276 S CB 0.305 63.630 63.200 0.208 0.000 0.776 276 S HN 0.863 nan 8.310 nan 0.000 0.526 277 G N 0.693 109.449 108.800 -0.074 0.000 2.258 277 G HA2 0.142 4.102 3.960 -0.000 0.000 0.233 277 G HA3 0.142 4.102 3.960 -0.000 0.000 0.233 277 G C 1.116 176.018 174.900 0.003 0.000 1.006 277 G CA 0.224 45.304 45.100 -0.033 0.000 0.620 277 G HN 1.838 nan 8.290 nan 0.000 0.511 278 G N 0.150 108.968 108.800 0.031 0.000 2.542 278 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.235 278 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.235 278 G C 0.864 175.767 174.900 0.004 0.000 1.286 278 G CA 0.313 45.444 45.100 0.050 0.000 0.904 278 G HN 0.975 nan 8.290 nan 0.000 0.577 279 I N 1.053 121.602 120.570 -0.036 0.000 2.248 279 I HA -0.101 4.069 4.170 -0.000 0.000 0.248 279 I C 2.254 178.338 176.117 -0.056 0.000 1.107 279 I CA 2.201 63.470 61.300 -0.052 0.000 1.373 279 I CB -1.358 36.584 38.000 -0.096 0.000 1.055 279 I HN 0.349 nan 8.210 nan 0.000 0.418 280 S N 1.757 117.410 115.700 -0.079 0.000 3.811 280 S HA 0.221 4.691 4.470 -0.000 0.000 0.205 280 S C 0.629 175.209 174.600 -0.033 0.000 1.445 280 S CA -0.252 57.911 58.200 -0.062 0.000 1.097 280 S CB -0.910 62.241 63.200 -0.082 0.000 1.350 280 S HN 0.201 nan 8.310 nan 0.000 0.471 281 I N 2.274 122.834 120.570 -0.017 0.000 2.815 281 I HA -0.039 4.131 4.170 -0.000 0.000 0.291 281 I C 0.537 176.657 176.117 0.004 0.000 1.209 281 I CA 0.179 61.480 61.300 0.002 0.000 1.431 281 I CB 0.471 38.480 38.000 0.015 0.000 1.351 281 I HN 0.277 nan 8.210 nan 0.000 0.585 282 K N 7.068 127.474 120.400 0.009 0.000 2.138 282 K HA 0.327 4.647 4.320 -0.000 0.000 0.251 282 K C -2.249 174.367 176.600 0.028 0.000 1.015 282 K CA -1.181 55.114 56.287 0.013 0.000 0.917 282 K CB -0.070 32.434 32.500 0.006 0.000 1.021 282 K HN 0.410 nan 8.250 nan 0.000 0.485 283 P HA 0.099 nan 4.420 nan 0.000 0.274 283 P C -0.037 177.290 177.300 0.045 0.000 1.246 283 P CA -0.209 62.910 63.100 0.033 0.000 0.795 283 P CB 0.814 32.533 31.700 0.032 0.000 1.006 284 S N -0.764 114.961 115.700 0.042 0.000 2.383 284 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 284 S C 0.745 175.378 174.600 0.055 0.000 1.026 284 S CA 0.922 59.151 58.200 0.049 0.000 0.981 284 S CB -0.558 62.665 63.200 0.037 0.000 0.818 284 S HN 0.577 nan 8.310 nan 0.000 0.472 285 E N 1.138 121.368 120.200 0.050 0.000 2.606 285 E HA 0.283 4.633 4.350 -0.000 0.000 0.248 285 E C 0.994 177.638 176.600 0.072 0.000 1.005 285 E CA 0.687 57.120 56.400 0.055 0.000 0.946 285 E CB -0.463 29.266 29.700 0.049 0.000 0.928 285 E HN 0.352 nan 8.360 nan 0.000 0.494 286 G N 4.706 113.552 108.800 0.077 0.000 2.187 286 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.261 286 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.261 286 G C 0.845 175.809 174.900 0.106 0.000 1.000 286 G CA 0.581 45.740 45.100 0.099 0.000 0.718 286 G HN 0.625 nan 8.290 nan 0.000 0.519 287 M N 0.790 120.450 119.600 0.099 0.000 2.446 287 M HA -0.052 4.428 4.480 -0.000 0.000 0.263 287 M C 2.387 178.788 176.300 0.168 0.000 1.066 287 M CA 2.186 57.560 55.300 0.124 0.000 1.087 287 M CB -0.272 32.421 32.600 0.156 0.000 1.406 287 M HN 0.526 nan 8.290 nan 0.000 0.459 288 D N -0.469 119.998 120.400 0.113 0.000 2.310 288 D HA -0.216 4.424 4.640 -0.000 0.000 0.212 288 D C 0.872 177.162 176.300 -0.016 0.000 0.965 288 D CA 1.004 55.047 54.000 0.071 0.000 0.879 288 D CB -0.566 40.235 40.800 0.001 0.000 0.921 288 D HN 0.524 nan 8.370 nan 0.000 0.510 289 E N -0.438 119.754 120.200 -0.012 0.000 2.482 289 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 289 E C 1.588 177.986 176.600 -0.336 0.000 1.047 289 E CA 0.034 56.349 56.400 -0.142 0.000 0.869 289 E CB 0.016 29.775 29.700 0.097 0.000 0.836 289 E HN 0.227 nan 8.360 nan 0.000 0.520 290 M N 0.935 120.429 119.600 -0.176 0.000 2.686 290 M HA -0.074 4.406 4.480 -0.000 0.000 0.246 290 M C 1.723 177.841 176.300 -0.304 0.000 1.096 290 M CA 1.031 56.148 55.300 -0.305 0.000 1.076 290 M CB -0.544 31.765 32.600 -0.485 0.000 1.504 290 M HN 0.081 nan 8.290 nan 0.000 0.524 291 K N -0.993 119.256 120.400 -0.252 0.000 2.439 291 K HA -0.124 4.196 4.320 -0.000 0.000 0.197 291 K C 0.782 177.116 176.600 -0.444 0.000 1.041 291 K CA 1.037 57.173 56.287 -0.252 0.000 0.970 291 K CB -0.317 31.954 32.500 -0.381 0.000 0.773 291 K HN 0.189 nan 8.250 nan 0.000 0.479 292 Y N 1.532 121.564 120.300 -0.447 0.000 2.490 292 Y HA 0.044 4.594 4.550 -0.000 0.000 0.281 292 Y C 1.117 176.841 175.900 -0.294 0.000 1.174 292 Y CA -0.122 57.671 58.100 -0.513 0.000 1.295 292 Y CB -0.114 37.637 38.460 -1.182 0.000 1.062 292 Y HN 0.157 nan 8.280 nan 0.000 0.522 293 D N 0.302 120.623 120.400 -0.132 0.000 2.392 293 D HA -0.085 4.555 4.640 -0.000 0.000 0.228 293 D C 1.327 177.632 176.300 0.009 0.000 1.003 293 D CA 0.724 54.703 54.000 -0.035 0.000 0.917 293 D CB 0.050 40.786 40.800 -0.105 0.000 0.890 293 D HN 0.345 nan 8.370 nan 0.000 0.532 294 M N -2.659 116.947 119.600 0.011 0.000 2.356 294 M HA 0.290 4.770 4.480 -0.000 0.000 0.262 294 M C 1.394 177.739 176.300 0.075 0.000 1.097 294 M CA -0.259 55.063 55.300 0.037 0.000 0.991 294 M CB -0.733 31.883 32.600 0.025 0.000 1.450 294 M HN -0.176 nan 8.290 nan 0.000 0.495 295 C N 1.490 120.857 119.300 0.112 0.000 2.410 295 C HA 0.010 4.470 4.460 -0.000 0.000 0.281 295 C C 2.786 177.844 174.990 0.112 0.000 1.318 295 C CA 1.412 60.511 59.018 0.135 0.000 1.776 295 C CB -1.690 26.168 27.740 0.197 0.000 1.942 295 C HN 0.838 nan 8.230 nan 0.000 0.508 296 G N 0.439 109.302 108.800 0.106 0.000 2.421 296 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.216 296 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.216 296 G C 1.882 176.836 174.900 0.090 0.000 1.171 296 G CA 0.980 46.135 45.100 0.091 0.000 0.775 296 G HN 0.601 nan 8.290 nan 0.000 0.543 297 A N 0.985 123.859 122.820 0.090 0.000 1.972 297 A HA 0.319 4.639 4.320 -0.000 0.000 0.219 297 A C 2.770 180.432 177.584 0.130 0.000 1.169 297 A CA 2.076 54.174 52.037 0.103 0.000 0.635 297 A CB -0.626 18.428 19.000 0.090 0.000 0.810 297 A HN 0.750 nan 8.150 nan 0.000 0.446 298 A N -0.020 122.870 122.820 0.116 0.000 1.877 298 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 298 A C 2.503 180.181 177.584 0.157 0.000 1.186 298 A CA 2.055 54.170 52.037 0.129 0.000 0.620 298 A CB -0.985 18.076 19.000 0.102 0.000 0.822 298 A HN 1.004 nan 8.150 nan 0.000 0.443 299 A N -0.639 122.248 122.820 0.112 0.000 1.898 299 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 299 A C 2.227 179.860 177.584 0.082 0.000 1.181 299 A CA 1.665 53.753 52.037 0.085 0.000 0.620 299 A CB -0.937 18.096 19.000 0.055 0.000 0.819 299 A HN 0.372 nan 8.150 nan 0.000 0.442 300 V N -1.206 118.763 119.914 0.090 0.000 2.287 300 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 300 V C 2.370 178.505 176.094 0.070 0.000 1.053 300 V CA 2.238 64.580 62.300 0.069 0.000 1.027 300 V CB -1.061 30.811 31.823 0.080 0.000 0.646 300 V HN 0.730 nan 8.190 nan 0.000 0.447 301 Y N 1.835 122.146 120.300 0.018 0.000 2.128 301 Y HA -0.166 4.383 4.550 -0.000 0.000 0.284 301 Y C 2.343 178.241 175.900 -0.003 0.000 1.154 301 Y CA 1.881 59.988 58.100 0.012 0.000 1.149 301 Y CB -0.874 37.603 38.460 0.030 0.000 0.976 301 Y HN 0.192 nan 8.280 nan 0.000 0.505 302 G N -0.419 108.478 108.800 0.161 0.000 2.440 302 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 302 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 302 G C 1.700 176.548 174.900 -0.087 0.000 1.154 302 G CA 1.424 46.560 45.100 0.060 0.000 0.767 302 G HN 0.385 nan 8.290 nan 0.000 0.552 303 V N 1.322 121.191 119.914 -0.074 0.000 2.343 303 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 303 V C 2.981 178.955 176.094 -0.200 0.000 1.051 303 V CA 1.804 64.040 62.300 -0.106 0.000 1.036 303 V CB -0.356 31.434 31.823 -0.055 0.000 0.654 303 V HN 0.280 nan 8.190 nan 0.000 0.451 304 M N -0.577 118.877 119.600 -0.244 0.000 2.108 304 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 304 M C 2.268 178.303 176.300 -0.441 0.000 1.066 304 M CA 1.618 56.721 55.300 -0.330 0.000 1.107 304 M CB -1.417 30.999 32.600 -0.308 0.000 1.356 304 M HN 0.277 nan 8.290 nan 0.000 0.406 305 R N -0.023 120.198 120.500 -0.465 0.000 2.096 305 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 305 R C 2.218 178.314 176.300 -0.340 0.000 1.127 305 R CA 1.329 57.180 56.100 -0.416 0.000 0.968 305 R CB -0.248 29.883 30.300 -0.282 0.000 0.861 305 R HN 0.295 nan 8.270 nan 0.000 0.440 306 M N 0.505 119.947 119.600 -0.263 0.000 2.099 306 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 306 M C 2.104 178.224 176.300 -0.300 0.000 1.067 306 M CA 1.477 56.648 55.300 -0.215 0.000 1.124 306 M CB -0.664 31.843 32.600 -0.154 0.000 1.353 306 M HN 0.123 nan 8.290 nan 0.000 0.410 307 V N 1.168 120.845 119.914 -0.395 0.000 2.427 307 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 307 V C 2.483 178.108 176.094 -0.781 0.000 1.051 307 V CA 1.938 63.906 62.300 -0.553 0.000 1.048 307 V CB -0.863 30.582 31.823 -0.631 0.000 0.666 307 V HN 0.572 nan 8.190 nan 0.000 0.456 308 A N -0.574 121.758 122.820 -0.813 0.000 1.933 308 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 308 A C 2.210 179.475 177.584 -0.532 0.000 1.175 308 A CA 2.027 53.571 52.037 -0.821 0.000 0.628 308 A CB -0.571 17.686 19.000 -1.238 0.000 0.814 308 A HN 0.753 nan 8.150 nan 0.000 0.444 309 E N -0.136 119.822 120.200 -0.402 0.000 2.046 309 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 309 E C 1.745 178.324 176.600 -0.035 0.000 0.982 309 E CA 0.892 57.248 56.400 -0.074 0.000 0.800 309 E CB -0.186 29.497 29.700 -0.027 0.000 0.756 309 E HN 0.593 nan 8.360 nan 0.000 0.449 310 L N 0.431 121.592 121.223 -0.104 0.000 2.478 310 L HA -0.011 4.328 4.340 -0.000 0.000 0.223 310 L C 0.525 177.380 176.870 -0.025 0.000 1.140 310 L CA 0.424 55.232 54.840 -0.054 0.000 0.842 310 L CB -0.206 41.792 42.059 -0.101 0.000 0.953 310 L HN 0.251 nan 8.230 nan 0.000 0.452 311 Q N 0.805 120.583 119.800 -0.038 0.000 2.452 311 Q HA -0.191 4.149 4.340 -0.000 0.000 0.318 311 Q C -0.377 175.702 176.000 0.132 0.000 1.386 311 Q CA 0.192 56.062 55.803 0.110 0.000 0.872 311 Q CB -1.700 27.116 28.738 0.130 0.000 1.151 311 Q HN 0.469 nan 8.270 nan 0.000 0.417 312 L N 1.801 123.058 121.223 0.056 0.000 2.490 312 L HA 0.070 4.410 4.340 -0.000 0.000 0.274 312 L C -1.028 175.947 176.870 0.175 0.000 1.201 312 L CA -1.102 53.778 54.840 0.067 0.000 0.869 312 L CB -0.122 41.920 42.059 -0.027 0.000 1.123 312 L HN 0.069 nan 8.230 nan 0.000 0.484 313 P HA 0.131 nan 4.420 nan 0.000 0.228 313 P C -0.645 176.684 177.300 0.049 0.000 1.748 313 P CA 0.332 63.471 63.100 0.065 0.000 0.909 313 P CB -0.452 31.273 31.700 0.040 0.000 1.882 314 I N -2.725 117.901 120.570 0.095 0.000 3.191 314 I HA 0.571 4.741 4.170 -0.000 0.000 0.313 314 I C -1.123 175.043 176.117 0.081 0.000 1.193 314 I CA -1.506 59.830 61.300 0.059 0.000 0.968 314 I CB 2.133 40.154 38.000 0.036 0.000 1.262 314 I HN -0.302 nan 8.210 nan 0.000 0.456 315 N N 1.908 120.630 118.700 0.036 0.000 2.392 315 N HA 0.670 5.410 4.740 -0.000 0.000 0.283 315 N C -1.146 174.401 175.510 0.061 0.000 1.003 315 N CA -0.384 52.677 53.050 0.019 0.000 0.892 315 N CB 2.491 40.953 38.487 -0.042 0.000 1.193 315 N HN 0.469 nan 8.380 nan 0.000 0.487 316 V N 2.660 122.642 119.914 0.115 0.000 2.709 316 V HA 0.547 4.667 4.120 -0.000 0.000 0.308 316 V C -0.169 175.926 176.094 0.003 0.000 1.062 316 V CA -0.711 61.628 62.300 0.064 0.000 0.901 316 V CB 2.128 33.993 31.823 0.070 0.000 1.003 316 V HN 0.487 nan 8.190 nan 0.000 0.425 317 I N 3.089 123.618 120.570 -0.068 0.000 2.418 317 I HA 0.655 4.825 4.170 -0.000 0.000 0.287 317 I C 0.542 176.612 176.117 -0.078 0.000 1.008 317 I CA -0.300 60.910 61.300 -0.149 0.000 1.104 317 I CB 2.015 39.777 38.000 -0.397 0.000 1.264 317 I HN 0.762 nan 8.210 nan 0.000 0.438 318 G N 5.841 114.613 108.800 -0.046 0.000 2.368 318 G HA2 0.607 4.567 3.960 -0.000 0.000 0.320 318 G HA3 0.607 4.567 3.960 -0.000 0.000 0.320 318 G C -0.896 174.027 174.900 0.040 0.000 1.158 318 G CA -0.337 44.764 45.100 0.001 0.000 0.912 318 G HN 0.321 nan 8.290 nan 0.000 0.456 319 V N 3.535 123.496 119.914 0.079 0.000 2.417 319 V HA 0.404 4.524 4.120 -0.000 0.000 0.291 319 V C -0.023 176.138 176.094 0.112 0.000 1.024 319 V CA -0.658 61.711 62.300 0.115 0.000 0.861 319 V CB 1.514 33.437 31.823 0.166 0.000 0.985 319 V HN 0.612 nan 8.190 nan 0.000 0.436 320 L N 4.432 125.724 121.223 0.115 0.000 2.277 320 L HA 0.641 4.981 4.340 -0.000 0.000 0.284 320 L C 0.616 177.555 176.870 0.114 0.000 1.028 320 L CA -0.517 54.390 54.840 0.112 0.000 0.835 320 L CB 1.298 43.429 42.059 0.121 0.000 1.215 320 L HN 0.713 nan 8.230 nan 0.000 0.425 321 A N 3.013 125.890 122.820 0.094 0.000 2.807 321 A HA 0.539 4.859 4.320 -0.000 0.000 0.307 321 A C 0.777 178.412 177.584 0.084 0.000 1.532 321 A CA -0.235 51.861 52.037 0.099 0.000 1.215 321 A CB -0.353 18.599 19.000 -0.080 0.000 1.127 321 A HN 0.747 nan 8.150 nan 0.000 0.543 322 G N -0.002 108.903 108.800 0.174 0.000 2.415 322 G HA2 0.472 4.432 3.960 -0.000 0.000 0.269 322 G HA3 0.472 4.432 3.960 -0.000 0.000 0.269 322 G C -0.425 174.586 174.900 0.186 0.000 1.209 322 G CA -0.027 45.154 45.100 0.135 0.000 0.835 322 G HN 1.038 nan 8.290 nan 0.000 0.534 323 C N 1.019 120.384 119.300 0.109 0.000 3.259 323 C HA 0.752 5.212 4.460 -0.000 0.000 0.344 323 C C -1.378 173.653 174.990 0.068 0.000 1.401 323 C CA -0.707 58.382 59.018 0.118 0.000 1.219 323 C CB 1.430 29.219 27.740 0.082 0.000 1.521 323 C HN 0.895 nan 8.230 nan 0.000 0.455 324 E N 1.982 122.223 120.200 0.068 0.000 2.290 324 E HA 0.356 4.706 4.350 -0.000 0.000 0.274 324 E C -1.621 175.020 176.600 0.069 0.000 0.889 324 E CA -0.321 56.125 56.400 0.077 0.000 0.760 324 E CB 1.330 31.091 29.700 0.101 0.000 1.206 324 E HN 0.573 nan 8.360 nan 0.000 0.419 325 N N 5.176 123.911 118.700 0.058 0.000 2.589 325 N HA 0.243 4.983 4.740 -0.000 0.000 0.232 325 N C -1.174 174.402 175.510 0.109 0.000 1.015 325 N CA -0.076 53.014 53.050 0.068 0.000 0.931 325 N CB 0.403 38.905 38.487 0.025 0.000 1.150 325 N HN 0.439 nan 8.380 nan 0.000 0.512 326 M N 3.078 122.753 119.600 0.125 0.000 2.602 326 M HA 0.535 5.015 4.480 -0.000 0.000 0.312 326 M C -2.375 173.990 176.300 0.108 0.000 1.181 326 M CA -2.020 53.356 55.300 0.127 0.000 0.910 326 M CB 1.768 34.437 32.600 0.114 0.000 1.723 326 M HN 0.276 nan 8.290 nan 0.000 0.459 327 P HA 0.703 nan 4.420 nan 0.000 0.278 327 P C -0.394 176.940 177.300 0.057 0.000 1.258 327 P CA 0.018 63.156 63.100 0.063 0.000 0.811 327 P CB 1.662 33.390 31.700 0.048 0.000 1.063 328 G N -1.021 107.806 108.800 0.045 0.000 2.336 328 G HA2 0.330 4.290 3.960 -0.000 0.000 0.300 328 G HA3 0.330 4.290 3.960 -0.000 0.000 0.300 328 G C 0.419 175.339 174.900 0.034 0.000 1.375 328 G CA -0.144 44.979 45.100 0.038 0.000 0.885 328 G HN 0.479 nan 8.290 nan 0.000 0.599 329 G N -0.977 107.839 108.800 0.027 0.000 2.679 329 G HA2 0.133 4.093 3.960 -0.000 0.000 0.212 329 G HA3 0.133 4.093 3.960 -0.000 0.000 0.212 329 G C 1.107 176.025 174.900 0.030 0.000 1.137 329 G CA 0.716 45.830 45.100 0.023 0.000 0.787 329 G HN 0.548 nan 8.290 nan 0.000 0.534 330 R N -0.306 120.218 120.500 0.040 0.000 2.543 330 R HA 0.401 4.741 4.340 -0.000 0.000 0.323 330 R C 0.639 176.984 176.300 0.075 0.000 1.002 330 R CA -0.123 56.005 56.100 0.048 0.000 1.106 330 R CB 0.900 31.223 30.300 0.040 0.000 1.280 330 R HN 0.213 nan 8.270 nan 0.000 0.549 331 A N 1.414 124.288 122.820 0.090 0.000 2.371 331 A HA 0.241 4.561 4.320 -0.000 0.000 0.257 331 A C -0.123 177.586 177.584 0.208 0.000 1.089 331 A CA -0.444 51.686 52.037 0.156 0.000 0.794 331 A CB 0.011 19.089 19.000 0.130 0.000 1.029 331 A HN 0.294 nan 8.150 nan 0.000 0.488 332 Y N 1.292 121.602 120.300 0.017 0.000 2.357 332 Y HA 0.614 5.164 4.550 -0.000 0.000 0.340 332 Y C 0.388 176.291 175.900 0.006 0.000 1.260 332 Y CA -1.296 56.812 58.100 0.014 0.000 1.425 332 Y CB 0.391 38.864 38.460 0.022 0.000 1.326 332 Y HN 0.750 nan 8.280 nan 0.000 0.580 333 R N 0.500 120.933 120.500 -0.112 0.000 2.867 333 R HA 0.603 4.943 4.340 -0.000 0.000 0.268 333 R C -3.509 172.640 176.300 -0.250 0.000 1.014 333 R CA -2.851 53.105 56.100 -0.239 0.000 0.946 333 R CB -0.182 30.053 30.300 -0.108 0.000 1.208 333 R HN 0.427 nan 8.270 nan 0.000 0.477 334 P HA 0.109 nan 4.420 nan 0.000 0.262 334 P C 0.626 177.855 177.300 -0.119 0.000 1.182 334 P CA 1.960 64.958 63.100 -0.170 0.000 0.761 334 P CB 0.300 31.921 31.700 -0.131 0.000 0.795 335 G N 2.092 110.835 108.800 -0.095 0.000 2.254 335 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.225 335 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.225 335 G C -0.009 174.849 174.900 -0.070 0.000 1.003 335 G CA -0.365 44.672 45.100 -0.104 0.000 0.622 335 G HN 0.497 nan 8.290 nan 0.000 0.507 336 D N 0.436 120.819 120.400 -0.029 0.000 2.423 336 D HA 0.428 5.067 4.640 -0.000 0.000 0.238 336 D C 0.361 176.697 176.300 0.061 0.000 1.142 336 D CA 0.332 54.349 54.000 0.028 0.000 0.884 336 D CB 1.678 42.535 40.800 0.094 0.000 1.199 336 D HN 0.210 nan 8.370 nan 0.000 0.438 337 V N 3.657 123.611 119.914 0.068 0.000 2.334 337 V HA 0.178 4.298 4.120 -0.000 0.000 0.281 337 V C -0.267 175.892 176.094 0.108 0.000 1.016 337 V CA -0.788 61.571 62.300 0.099 0.000 0.832 337 V CB 1.193 33.073 31.823 0.094 0.000 0.999 337 V HN 0.276 nan 8.190 nan 0.000 0.439 338 L N 4.224 125.532 121.223 0.141 0.000 2.325 338 L HA 0.532 4.872 4.340 -0.000 0.000 0.279 338 L C 0.712 177.673 176.870 0.153 0.000 1.054 338 L CA 0.270 55.197 54.840 0.144 0.000 0.804 338 L CB 1.622 43.781 42.059 0.167 0.000 1.200 338 L HN 0.549 nan 8.230 nan 0.000 0.436 339 T N 1.654 116.300 114.554 0.154 0.000 2.781 339 T HA 0.336 4.686 4.350 -0.000 0.000 0.305 339 T C 0.525 175.358 174.700 0.223 0.000 1.001 339 T CA -0.570 61.634 62.100 0.173 0.000 0.950 339 T CB 0.286 69.245 68.868 0.151 0.000 0.955 339 T HN 0.779 nan 8.240 nan 0.000 0.471 340 T N 1.404 116.074 114.554 0.192 0.000 2.701 340 T HA 0.166 4.515 4.350 -0.000 0.000 0.303 340 T C 1.657 176.430 174.700 0.123 0.000 1.030 340 T CA -0.678 61.517 62.100 0.158 0.000 1.010 340 T CB 0.483 69.477 68.868 0.210 0.000 1.007 340 T HN 0.553 nan 8.240 nan 0.000 0.532 341 M N 1.199 120.837 119.600 0.064 0.000 2.213 341 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 341 M C 2.184 178.529 176.300 0.076 0.000 1.062 341 M CA 2.115 57.437 55.300 0.037 0.000 1.105 341 M CB -0.483 32.134 32.600 0.027 0.000 1.385 341 M HN 0.894 nan 8.290 nan 0.000 0.417 342 S N -1.026 114.753 115.700 0.131 0.000 2.481 342 S HA 0.125 4.594 4.470 -0.000 0.000 0.231 342 S C 1.587 176.228 174.600 0.068 0.000 0.996 342 S CA 0.922 59.189 58.200 0.112 0.000 0.942 342 S CB -0.244 63.065 63.200 0.183 0.000 0.768 342 S HN 0.794 nan 8.310 nan 0.000 0.520 343 G N 0.269 109.124 108.800 0.092 0.000 2.279 343 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.223 343 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.223 343 G C -0.080 174.860 174.900 0.067 0.000 1.015 343 G CA -0.046 45.096 45.100 0.069 0.000 0.621 343 G HN 0.610 nan 8.290 nan 0.000 0.506 344 Q N 1.874 121.712 119.800 0.063 0.000 2.364 344 Q HA 0.471 4.811 4.340 -0.000 0.000 0.267 344 Q C 0.606 176.674 176.000 0.113 0.000 0.999 344 Q CA 0.715 56.539 55.803 0.035 0.000 0.886 344 Q CB 0.733 29.422 28.738 -0.082 0.000 1.243 344 Q HN 0.532 nan 8.270 nan 0.000 0.415 345 T N -1.545 113.066 114.554 0.094 0.000 2.882 345 T HA 0.552 4.902 4.350 -0.000 0.000 0.287 345 T C -0.207 174.593 174.700 0.167 0.000 0.992 345 T CA -0.835 61.343 62.100 0.130 0.000 1.076 345 T CB 0.963 69.894 68.868 0.105 0.000 0.961 345 T HN 0.268 nan 8.240 nan 0.000 0.490 346 V N 2.656 122.697 119.914 0.212 0.000 2.531 346 V HA 0.422 4.542 4.120 -0.000 0.000 0.301 346 V C 0.057 176.283 176.094 0.219 0.000 1.034 346 V CA -0.946 61.515 62.300 0.269 0.000 0.865 346 V CB 1.529 33.586 31.823 0.389 0.000 0.995 346 V HN 1.055 nan 8.190 nan 0.000 0.424 347 E N 3.687 124.011 120.200 0.206 0.000 2.194 347 E HA 0.424 4.774 4.350 -0.000 0.000 0.284 347 E C -1.026 175.654 176.600 0.133 0.000 1.035 347 E CA -0.480 56.018 56.400 0.162 0.000 0.836 347 E CB 1.547 31.358 29.700 0.185 0.000 1.070 347 E HN 0.517 nan 8.360 nan 0.000 0.401 348 V N 7.271 127.243 119.914 0.097 0.000 2.408 348 V HA 0.050 4.170 4.120 -0.000 0.000 0.267 348 V C 1.059 177.147 176.094 -0.010 0.000 1.047 348 V CA 0.052 62.384 62.300 0.053 0.000 0.937 348 V CB 0.899 32.748 31.823 0.045 0.000 0.999 348 V HN 0.842 nan 8.190 nan 0.000 0.472 349 L N 3.178 124.394 121.223 -0.012 0.000 2.470 349 L HA 0.337 4.677 4.340 -0.000 0.000 0.219 349 L C 0.840 177.674 176.870 -0.060 0.000 1.071 349 L CA 0.486 55.311 54.840 -0.025 0.000 0.850 349 L CB 0.291 42.355 42.059 0.008 0.000 1.040 349 L HN 0.662 nan 8.230 nan 0.000 0.475 350 N N -0.462 118.193 118.700 -0.075 0.000 2.519 350 N HA 0.050 4.790 4.740 -0.000 0.000 0.291 350 N C 0.555 175.994 175.510 -0.117 0.000 1.107 350 N CA 0.132 53.128 53.050 -0.090 0.000 0.904 350 N CB 1.802 40.257 38.487 -0.055 0.000 1.500 350 N HN -0.056 nan 8.380 nan 0.000 0.510 351 T N -0.807 113.630 114.554 -0.196 0.000 3.113 351 T HA -0.063 4.287 4.350 -0.000 0.000 0.263 351 T C 0.896 175.592 174.700 -0.006 0.000 1.143 351 T CA 0.812 62.773 62.100 -0.231 0.000 1.090 351 T CB 0.083 68.670 68.868 -0.468 0.000 0.922 351 T HN 0.337 nan 8.240 nan 0.000 0.521 352 D N 1.479 121.861 120.400 -0.030 0.000 2.349 352 D HA 0.248 4.888 4.640 -0.000 0.000 0.215 352 D C 0.980 177.271 176.300 -0.015 0.000 1.016 352 D CA 0.061 54.053 54.000 -0.014 0.000 0.870 352 D CB -0.189 40.596 40.800 -0.026 0.000 0.917 352 D HN 0.539 nan 8.370 nan 0.000 0.524 353 A N 1.160 123.966 122.820 -0.024 0.000 3.245 353 A HA 0.199 4.519 4.320 -0.000 0.000 0.282 353 A C 1.188 178.741 177.584 -0.051 0.000 1.417 353 A CA -0.393 51.609 52.037 -0.060 0.000 1.149 353 A CB -0.135 18.804 19.000 -0.102 0.000 1.155 353 A HN 0.152 nan 8.150 nan 0.000 0.602 354 E N 0.370 120.566 120.200 -0.006 0.000 2.364 354 E HA 0.012 4.362 4.350 -0.000 0.000 0.196 354 E C 1.402 177.955 176.600 -0.078 0.000 0.990 354 E CA 1.062 57.466 56.400 0.006 0.000 0.886 354 E CB -0.780 28.960 29.700 0.067 0.000 0.866 354 E HN 0.385 nan 8.360 nan 0.000 0.493 355 G N 2.786 111.542 108.800 -0.073 0.000 2.432 355 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 355 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 355 G C 1.855 176.699 174.900 -0.093 0.000 1.135 355 G CA 1.081 46.133 45.100 -0.081 0.000 0.767 355 G HN 0.439 nan 8.290 nan 0.000 0.550 356 R N 0.102 120.536 120.500 -0.111 0.000 2.153 356 R HA 0.218 4.558 4.340 -0.000 0.000 0.218 356 R C 2.146 178.419 176.300 -0.046 0.000 1.072 356 R CA 0.628 56.677 56.100 -0.086 0.000 0.990 356 R CB -0.554 29.589 30.300 -0.261 0.000 0.889 356 R HN 0.361 nan 8.270 nan 0.000 0.452 357 L N 0.982 122.138 121.223 -0.111 0.000 2.217 357 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 357 L C 2.267 179.055 176.870 -0.137 0.000 1.107 357 L CA 0.462 55.264 54.840 -0.063 0.000 0.783 357 L CB -0.110 41.919 42.059 -0.048 0.000 0.919 357 L HN 0.019 nan 8.230 nan 0.000 0.442 358 V N -0.155 119.620 119.914 -0.231 0.000 2.446 358 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 358 V C 2.293 178.180 176.094 -0.346 0.000 1.039 358 V CA 1.079 63.099 62.300 -0.468 0.000 1.045 358 V CB -0.038 31.373 31.823 -0.686 0.000 0.681 358 V HN 0.299 nan 8.190 nan 0.000 0.459 359 L N 0.607 121.708 121.223 -0.203 0.000 2.083 359 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 359 L C 2.811 179.608 176.870 -0.122 0.000 1.083 359 L CA 1.764 56.542 54.840 -0.104 0.000 0.752 359 L CB -0.892 41.159 42.059 -0.013 0.000 0.899 359 L HN 0.653 nan 8.230 nan 0.000 0.433 360 C N -1.403 117.750 119.300 -0.246 0.000 2.429 360 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 360 C C 2.179 176.938 174.990 -0.385 0.000 1.262 360 C CA 0.453 59.101 59.018 -0.615 0.000 1.733 360 C CB -0.904 25.985 27.740 -1.418 0.000 2.010 360 C HN 0.461 nan 8.230 nan 0.000 0.483 361 D N 1.025 121.313 120.400 -0.187 0.000 2.269 361 D HA -0.014 4.626 4.640 -0.000 0.000 0.208 361 D C 2.360 178.717 176.300 0.095 0.000 0.963 361 D CA 1.015 55.004 54.000 -0.018 0.000 0.864 361 D CB -0.085 40.753 40.800 0.062 0.000 0.936 361 D HN 0.492 nan 8.370 nan 0.000 0.505 362 V N 0.615 120.587 119.914 0.097 0.000 2.535 362 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 362 V C 2.525 178.756 176.094 0.228 0.000 1.045 362 V CA 0.684 63.099 62.300 0.191 0.000 1.058 362 V CB -0.235 31.677 31.823 0.148 0.000 0.689 362 V HN 0.171 nan 8.190 nan 0.000 0.461 363 L N -0.007 121.306 121.223 0.149 0.000 2.083 363 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 363 L C 2.591 179.613 176.870 0.253 0.000 1.083 363 L CA 1.823 56.791 54.840 0.213 0.000 0.752 363 L CB -0.820 41.312 42.059 0.120 0.000 0.899 363 L HN 0.370 nan 8.230 nan 0.000 0.433 364 T N -1.605 113.053 114.554 0.173 0.000 2.770 364 T HA -0.227 4.123 4.350 -0.000 0.000 0.263 364 T C 1.685 176.467 174.700 0.137 0.000 1.039 364 T CA 1.161 63.351 62.100 0.150 0.000 1.142 364 T CB -0.392 68.551 68.868 0.125 0.000 0.868 364 T HN 0.299 nan 8.240 nan 0.000 0.435 365 Y N 2.822 123.143 120.300 0.036 0.000 2.165 365 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 365 Y C 2.248 178.102 175.900 -0.077 0.000 1.155 365 Y CA 1.231 59.320 58.100 -0.019 0.000 1.164 365 Y CB -0.489 37.980 38.460 0.014 0.000 0.978 365 Y HN 0.114 nan 8.280 nan 0.000 0.513 366 V N -1.960 118.007 119.914 0.088 0.000 3.444 366 V HA -0.108 4.011 4.120 -0.000 0.000 0.271 366 V C 1.665 177.710 176.094 -0.080 0.000 1.188 366 V CA 1.525 63.833 62.300 0.013 0.000 1.168 366 V CB -0.767 31.228 31.823 0.286 0.000 0.810 366 V HN 0.425 nan 8.190 nan 0.000 0.500 367 E N 1.765 121.952 120.200 -0.021 0.000 2.160 367 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 367 E C 2.378 178.894 176.600 -0.140 0.000 0.991 367 E CA 1.704 58.130 56.400 0.044 0.000 0.810 367 E CB -0.219 29.509 29.700 0.047 0.000 0.742 367 E HN 0.842 nan 8.360 nan 0.000 0.466 368 R N 0.276 120.528 120.500 -0.412 0.000 2.200 368 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 368 R C 1.157 177.203 176.300 -0.424 0.000 1.127 368 R CA 1.262 57.061 56.100 -0.501 0.000 0.989 368 R CB -0.388 29.448 30.300 -0.773 0.000 0.869 368 R HN 0.127 nan 8.270 nan 0.000 0.459 369 F N 1.575 121.467 119.950 -0.096 0.000 2.797 369 F HA 0.233 4.760 4.527 -0.000 0.000 0.302 369 F C 0.058 175.837 175.800 -0.035 0.000 1.130 369 F CA -0.416 57.547 58.000 -0.062 0.000 1.387 369 F CB -0.206 38.761 39.000 -0.055 0.000 1.107 369 F HN 0.026 nan 8.300 nan 0.000 0.577 370 E N 0.541 120.800 120.200 0.097 0.000 2.210 370 E HA -0.196 4.154 4.350 -0.000 0.000 0.201 370 E C -2.257 174.399 176.600 0.094 0.000 1.339 370 E CA -0.142 56.309 56.400 0.086 0.000 0.699 370 E CB -1.510 28.226 29.700 0.060 0.000 1.126 370 E HN 0.244 nan 8.360 nan 0.000 0.355 371 P HA -0.084 nan 4.420 nan 0.000 0.269 371 P C 0.702 178.031 177.300 0.048 0.000 1.215 371 P CA 0.248 63.369 63.100 0.034 0.000 0.780 371 P CB 0.894 32.541 31.700 -0.088 0.000 0.898 372 E N 1.229 121.457 120.200 0.046 0.000 2.072 372 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 372 E C 0.163 176.810 176.600 0.078 0.000 0.982 372 E CA 0.873 57.309 56.400 0.060 0.000 0.803 372 E CB 0.180 29.915 29.700 0.058 0.000 0.755 372 E HN 0.606 nan 8.360 nan 0.000 0.453 373 A N -0.048 122.817 122.820 0.074 0.000 2.589 373 A HA 0.529 4.849 4.320 -0.000 0.000 0.296 373 A C -1.416 176.183 177.584 0.025 0.000 1.062 373 A CA -0.618 51.480 52.037 0.101 0.000 0.686 373 A CB 1.867 20.971 19.000 0.173 0.000 1.282 373 A HN -0.046 nan 8.150 nan 0.000 0.404 374 V N 2.121 122.049 119.914 0.025 0.000 2.495 374 V HA 0.574 4.694 4.120 -0.000 0.000 0.298 374 V C -0.620 175.581 176.094 0.178 0.000 1.031 374 V CA -0.224 62.077 62.300 0.001 0.000 0.871 374 V CB 1.450 33.106 31.823 -0.278 0.000 0.988 374 V HN 0.682 nan 8.190 nan 0.000 0.432 375 I N 4.234 124.866 120.570 0.102 0.000 2.439 375 I HA 0.412 4.582 4.170 -0.000 0.000 0.285 375 I C -0.826 175.352 176.117 0.102 0.000 1.021 375 I CA -0.569 60.744 61.300 0.021 0.000 1.091 375 I CB 2.026 39.955 38.000 -0.118 0.000 1.242 375 I HN 0.784 nan 8.210 nan 0.000 0.439 376 D N 6.029 126.539 120.400 0.183 0.000 2.181 376 D HA 0.562 5.202 4.640 -0.000 0.000 0.248 376 D C -0.887 175.509 176.300 0.159 0.000 1.020 376 D CA -0.544 53.598 54.000 0.236 0.000 0.891 376 D CB 2.086 43.117 40.800 0.386 0.000 1.187 376 D HN 0.145 nan 8.370 nan 0.000 0.443 377 V N 0.589 120.582 119.914 0.131 0.000 2.409 377 V HA 0.792 4.912 4.120 -0.000 0.000 0.290 377 V C -0.376 175.783 176.094 0.109 0.000 1.017 377 V CA -0.643 61.704 62.300 0.078 0.000 0.841 377 V CB 0.599 32.449 31.823 0.046 0.000 1.003 377 V HN 0.976 nan 8.190 nan 0.000 0.426 378 A N 2.715 125.605 122.820 0.117 0.000 2.520 378 A HA 0.780 5.100 4.320 -0.000 0.000 0.298 378 A C -0.030 177.628 177.584 0.124 0.000 1.051 378 A CA -0.456 51.663 52.037 0.135 0.000 0.690 378 A CB 1.817 20.927 19.000 0.184 0.000 1.281 378 A HN 0.893 nan 8.150 nan 0.000 0.402 379 T N 1.233 115.868 114.554 0.136 0.000 3.414 379 T HA 0.361 4.711 4.350 -0.000 0.000 0.304 379 T C 0.634 175.416 174.700 0.137 0.000 1.241 379 T CA -0.120 62.082 62.100 0.169 0.000 1.076 379 T CB -0.117 68.929 68.868 0.297 0.000 1.134 379 T HN 0.520 nan 8.240 nan 0.000 0.759 380 L N 2.969 124.266 121.223 0.123 0.000 2.200 380 L HA 0.334 4.674 4.340 -0.000 0.000 0.200 380 L C 1.132 178.048 176.870 0.077 0.000 1.072 380 L CA 1.157 56.065 54.840 0.113 0.000 0.787 380 L CB 0.149 42.324 42.059 0.192 0.000 0.957 380 L HN 0.859 nan 8.230 nan 0.000 0.459 381 T N -4.739 109.855 114.554 0.066 0.000 2.912 381 T HA 0.510 4.860 4.350 -0.000 0.000 0.299 381 T C 0.832 175.539 174.700 0.012 0.000 1.052 381 T CA -0.311 61.812 62.100 0.038 0.000 0.996 381 T CB 1.387 70.279 68.868 0.039 0.000 1.070 381 T HN 0.100 nan 8.240 nan 0.000 0.465 382 G N 0.637 109.442 108.800 0.008 0.000 2.443 382 G HA2 0.117 4.077 3.960 -0.000 0.000 0.219 382 G HA3 0.117 4.077 3.960 -0.000 0.000 0.219 382 G C 1.586 176.463 174.900 -0.039 0.000 1.131 382 G CA 0.647 45.738 45.100 -0.015 0.000 0.775 382 G HN 1.146 nan 8.290 nan 0.000 0.547 383 A N 0.010 122.819 122.820 -0.020 0.000 1.940 383 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 383 A C 2.539 180.096 177.584 -0.044 0.000 1.176 383 A CA 1.722 53.745 52.037 -0.022 0.000 0.631 383 A CB -1.175 17.827 19.000 0.004 0.000 0.814 383 A HN 0.457 nan 8.150 nan 0.000 0.446 384 C N -0.786 118.487 119.300 -0.044 0.000 2.425 384 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 384 C C 2.723 177.635 174.990 -0.129 0.000 1.280 384 C CA 1.337 60.315 59.018 -0.068 0.000 1.744 384 C CB -1.359 26.346 27.740 -0.058 0.000 1.989 384 C HN 0.450 nan 8.230 nan 0.000 0.491 385 V N 0.735 120.550 119.914 -0.166 0.000 2.427 385 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 385 V C 2.173 178.114 176.094 -0.255 0.000 1.051 385 V CA 2.207 64.338 62.300 -0.280 0.000 1.048 385 V CB -0.608 31.036 31.823 -0.298 0.000 0.666 385 V HN 0.538 nan 8.190 nan 0.000 0.456 386 I N 0.435 120.908 120.570 -0.161 0.000 2.315 386 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 386 I C 2.581 178.627 176.117 -0.118 0.000 1.117 386 I CA 1.389 62.612 61.300 -0.127 0.000 1.404 386 I CB -0.435 37.520 38.000 -0.076 0.000 1.071 386 I HN 0.261 nan 8.210 nan 0.000 0.419 387 A N 0.261 123.019 122.820 -0.104 0.000 1.854 387 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 387 A C 2.060 179.572 177.584 -0.121 0.000 1.192 387 A CA 1.329 53.313 52.037 -0.088 0.000 0.611 387 A CB -0.447 18.519 19.000 -0.056 0.000 0.832 387 A HN 0.396 nan 8.150 nan 0.000 0.442 388 L N -1.767 119.369 121.223 -0.145 0.000 2.766 388 L HA 0.371 4.711 4.340 -0.000 0.000 0.242 388 L C 1.263 178.004 176.870 -0.215 0.000 1.136 388 L CA 0.190 54.931 54.840 -0.164 0.000 0.933 388 L CB 0.069 42.056 42.059 -0.120 0.000 1.241 388 L HN 0.668 nan 8.230 nan 0.000 0.522 389 G N 0.345 108.964 108.800 -0.301 0.000 2.598 389 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 389 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 389 G C 0.190 174.711 174.900 -0.632 0.000 1.302 389 G CA 0.057 44.858 45.100 -0.497 0.000 0.903 389 G HN 0.282 nan 8.290 nan 0.000 0.575 390 H N 0.573 119.293 119.070 -0.583 0.000 2.551 390 H HA 0.146 4.702 4.556 -0.000 0.000 0.271 390 H C 1.892 176.965 175.328 -0.425 0.000 0.984 390 H CA 1.198 56.930 56.048 -0.528 0.000 1.164 390 H CB 0.201 29.651 29.762 -0.520 0.000 1.437 390 H HN 0.613 nan 8.280 nan 0.000 0.550 391 H N -0.498 118.549 119.070 -0.037 0.000 2.604 391 H HA 0.277 4.833 4.556 -0.000 0.000 0.273 391 H C 0.633 175.938 175.328 -0.037 0.000 0.971 391 H CA 0.278 56.307 56.048 -0.032 0.000 1.249 391 H CB 1.706 31.445 29.762 -0.038 0.000 1.449 391 H HN 0.144 nan 8.280 nan 0.000 0.512 392 I N 1.717 122.312 120.570 0.041 0.000 2.533 392 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 392 I C -0.158 175.956 176.117 -0.006 0.000 1.056 392 I CA -0.554 60.764 61.300 0.031 0.000 1.057 392 I CB 2.466 40.483 38.000 0.029 0.000 1.240 392 I HN -0.150 nan 8.210 nan 0.000 0.423 393 T N 4.011 118.566 114.554 0.002 0.000 2.919 393 T HA 0.268 4.618 4.350 -0.000 0.000 0.302 393 T C 0.497 175.184 174.700 -0.023 0.000 1.031 393 T CA -0.280 61.799 62.100 -0.036 0.000 1.127 393 T CB 1.029 69.868 68.868 -0.050 0.000 0.952 393 T HN 0.772 nan 8.240 nan 0.000 0.540 394 G N 1.529 110.287 108.800 -0.069 0.000 2.372 394 G HA2 0.523 4.483 3.960 -0.000 0.000 0.283 394 G HA3 0.523 4.483 3.960 -0.000 0.000 0.283 394 G C -1.103 173.704 174.900 -0.155 0.000 1.177 394 G CA -0.381 44.681 45.100 -0.064 0.000 0.842 394 G HN 0.584 nan 8.290 nan 0.000 0.503 395 L N 2.215 123.359 121.223 -0.132 0.000 2.385 395 L HA 0.838 5.178 4.340 -0.000 0.000 0.273 395 L C -0.461 176.291 176.870 -0.196 0.000 0.990 395 L CA -0.751 53.962 54.840 -0.212 0.000 0.821 395 L CB 1.893 43.833 42.059 -0.198 0.000 1.279 395 L HN 0.564 nan 8.230 nan 0.000 0.412 396 M N 3.969 123.430 119.600 -0.233 0.000 2.619 396 M HA 0.953 5.433 4.480 -0.000 0.000 0.297 396 M C -0.799 175.260 176.300 -0.402 0.000 1.229 396 M CA -0.363 54.821 55.300 -0.192 0.000 0.860 396 M CB 2.469 35.063 32.600 -0.009 0.000 1.741 396 M HN 0.805 nan 8.290 nan 0.000 0.462 397 A N 1.002 123.625 122.820 -0.329 0.000 2.566 397 A HA 0.629 4.949 4.320 -0.000 0.000 0.290 397 A C -1.256 176.325 177.584 -0.005 0.000 1.071 397 A CA -0.757 51.050 52.037 -0.383 0.000 0.658 397 A CB 0.932 19.761 19.000 -0.284 0.000 1.285 397 A HN 0.911 nan 8.150 nan 0.000 0.427 398 N N -0.054 118.774 118.700 0.214 0.000 2.200 398 N HA 0.228 4.968 4.740 -0.000 0.000 0.224 398 N C -0.433 175.235 175.510 0.263 0.000 1.179 398 N CA 0.251 53.482 53.050 0.302 0.000 0.877 398 N CB 0.237 38.987 38.487 0.439 0.000 1.072 398 N HN 0.694 nan 8.380 nan 0.000 0.519 399 H N -0.182 118.924 119.070 0.060 0.000 3.181 399 H HA 0.427 4.983 4.556 -0.000 0.000 0.331 399 H C 0.117 175.427 175.328 -0.029 0.000 0.988 399 H CA -0.634 55.440 56.048 0.042 0.000 1.449 399 H CB 0.822 30.635 29.762 0.085 0.000 1.749 399 H HN -0.172 nan 8.280 nan 0.000 0.501 400 N N 4.931 123.456 118.700 -0.291 0.000 2.069 400 N HA -0.102 4.638 4.740 -0.000 0.000 0.191 400 N C -1.156 174.133 175.510 -0.367 0.000 1.031 400 N CA 1.344 54.193 53.050 -0.336 0.000 0.852 400 N CB -0.997 37.385 38.487 -0.176 0.000 1.018 400 N HN 0.546 nan 8.380 nan 0.000 0.423 401 P HA -0.105 nan 4.420 nan 0.000 0.216 401 P C 1.781 179.064 177.300 -0.028 0.000 1.150 401 P CA 0.655 63.670 63.100 -0.142 0.000 0.837 401 P CB 0.019 31.592 31.700 -0.211 0.000 0.786 402 L N -0.458 120.763 121.223 -0.003 0.000 2.056 402 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 402 L C 2.203 179.041 176.870 -0.054 0.000 1.078 402 L CA 1.947 56.855 54.840 0.112 0.000 0.749 402 L CB -1.544 40.639 42.059 0.206 0.000 0.901 402 L HN -0.129 nan 8.230 nan 0.000 0.433 403 A N -1.124 121.587 122.820 -0.181 0.000 1.883 403 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 403 A C 2.216 179.649 177.584 -0.251 0.000 1.186 403 A CA 1.859 53.726 52.037 -0.282 0.000 0.624 403 A CB -1.052 17.713 19.000 -0.392 0.000 0.822 403 A HN 0.662 nan 8.150 nan 0.000 0.444 404 H N -0.253 118.761 119.070 -0.094 0.000 2.319 404 H HA -0.130 4.426 4.556 -0.000 0.000 0.297 404 H C 2.088 177.404 175.328 -0.019 0.000 1.097 404 H CA 1.785 57.790 56.048 -0.073 0.000 1.285 404 H CB -0.416 29.305 29.762 -0.069 0.000 1.368 404 H HN 0.681 nan 8.280 nan 0.000 0.495 405 E N 0.322 120.611 120.200 0.147 0.000 2.051 405 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 405 E C 2.509 179.221 176.600 0.186 0.000 0.991 405 E CA 0.702 57.226 56.400 0.207 0.000 0.799 405 E CB -0.059 29.857 29.700 0.359 0.000 0.748 405 E HN 0.325 nan 8.360 nan 0.000 0.449 406 L N 0.741 121.978 121.223 0.023 0.000 2.056 406 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 406 L C 2.418 179.265 176.870 -0.038 0.000 1.078 406 L CA 0.521 55.303 54.840 -0.098 0.000 0.749 406 L CB -0.278 41.611 42.059 -0.284 0.000 0.901 406 L HN 0.205 nan 8.230 nan 0.000 0.433 407 I N 0.160 120.702 120.570 -0.046 0.000 2.315 407 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 407 I C 2.808 178.938 176.117 0.022 0.000 1.117 407 I CA 1.494 62.773 61.300 -0.035 0.000 1.404 407 I CB -1.283 36.667 38.000 -0.083 0.000 1.071 407 I HN 0.184 nan 8.210 nan 0.000 0.419 408 A N 0.915 123.766 122.820 0.051 0.000 1.902 408 A HA -0.095 4.224 4.320 -0.000 0.000 0.217 408 A C 2.556 180.193 177.584 0.089 0.000 1.181 408 A CA 1.826 53.902 52.037 0.065 0.000 0.623 408 A CB -0.688 18.353 19.000 0.069 0.000 0.818 408 A HN 0.403 nan 8.150 nan 0.000 0.443 409 A N 0.209 123.098 122.820 0.116 0.000 1.969 409 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 409 A C 2.502 180.152 177.584 0.111 0.000 1.169 409 A CA 2.204 54.323 52.037 0.138 0.000 0.635 409 A CB -0.884 18.238 19.000 0.203 0.000 0.810 409 A HN 0.979 nan 8.150 nan 0.000 0.445 410 S N -0.177 115.569 115.700 0.077 0.000 2.368 410 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 410 S C 1.732 176.391 174.600 0.098 0.000 1.029 410 S CA 1.598 59.840 58.200 0.071 0.000 0.988 410 S CB -0.408 62.819 63.200 0.045 0.000 0.838 410 S HN 0.613 nan 8.310 nan 0.000 0.462 411 E N 0.915 121.170 120.200 0.092 0.000 2.106 411 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 411 E C 2.500 179.173 176.600 0.123 0.000 0.984 411 E CA 1.240 57.697 56.400 0.095 0.000 0.806 411 E CB -0.156 29.583 29.700 0.066 0.000 0.750 411 E HN 0.669 nan 8.360 nan 0.000 0.458 412 Q N -0.134 119.751 119.800 0.142 0.000 2.050 412 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 412 Q C 2.245 178.459 176.000 0.357 0.000 0.980 412 Q CA 1.834 57.764 55.803 0.212 0.000 0.840 412 Q CB -0.028 28.829 28.738 0.198 0.000 0.898 412 Q HN 0.252 nan 8.270 nan 0.000 0.424 413 S N -0.925 114.931 115.700 0.259 0.000 2.515 413 S HA 0.057 4.527 4.470 -0.000 0.000 0.231 413 S C 1.418 176.172 174.600 0.256 0.000 0.987 413 S CA 0.421 58.758 58.200 0.228 0.000 0.936 413 S CB -0.049 63.225 63.200 0.122 0.000 0.766 413 S HN 0.541 nan 8.310 nan 0.000 0.528 414 G N 1.427 110.389 108.800 0.271 0.000 2.221 414 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.265 414 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.265 414 G C -0.239 174.749 174.900 0.146 0.000 1.041 414 G CA 0.303 45.545 45.100 0.238 0.000 0.807 414 G HN 0.675 nan 8.290 nan 0.000 0.502 415 D N -0.082 120.384 120.400 0.111 0.000 2.513 415 D HA 0.221 4.861 4.640 -0.000 0.000 0.295 415 D C 1.015 177.354 176.300 0.065 0.000 1.202 415 D CA -0.645 53.398 54.000 0.071 0.000 0.849 415 D CB 0.088 40.917 40.800 0.049 0.000 1.116 415 D HN 0.390 nan 8.370 nan 0.000 0.502 416 R N 0.699 121.245 120.500 0.077 0.000 2.698 416 R HA 0.493 4.833 4.340 -0.000 0.000 0.266 416 R C 0.037 176.383 176.300 0.076 0.000 1.026 416 R CA 0.093 56.246 56.100 0.088 0.000 1.102 416 R CB 0.851 31.216 30.300 0.108 0.000 0.978 416 R HN 0.340 nan 8.270 nan 0.000 0.436 417 A N 2.876 125.750 122.820 0.090 0.000 2.527 417 A HA 0.668 4.988 4.320 -0.000 0.000 0.293 417 A C -1.787 175.907 177.584 0.183 0.000 1.117 417 A CA -0.680 51.400 52.037 0.072 0.000 0.723 417 A CB 2.166 21.157 19.000 -0.015 0.000 1.313 417 A HN 0.776 nan 8.150 nan 0.000 0.411 418 W N 1.810 123.064 121.300 -0.075 0.000 3.259 418 W HA 0.469 5.129 4.660 -0.000 0.000 0.331 418 W C -0.877 175.589 176.519 -0.088 0.000 1.144 418 W CA -0.444 56.862 57.345 -0.065 0.000 1.227 418 W CB 1.561 30.990 29.460 -0.051 0.000 1.371 418 W HN 0.931 nan 8.180 nan 0.000 0.491 419 R N 4.504 124.752 120.500 -0.420 0.000 2.438 419 R HA 0.498 4.838 4.340 -0.000 0.000 0.287 419 R C -0.808 175.406 176.300 -0.143 0.000 1.077 419 R CA 0.143 56.070 56.100 -0.289 0.000 1.034 419 R CB 0.625 30.706 30.300 -0.364 0.000 0.993 419 R HN 0.540 nan 8.270 nan 0.000 0.459 420 L N 6.375 127.561 121.223 -0.062 0.000 2.342 420 L HA 0.587 4.927 4.340 -0.000 0.000 0.271 420 L C -1.948 174.876 176.870 -0.076 0.000 1.008 420 L CA -2.370 52.458 54.840 -0.020 0.000 0.818 420 L CB 2.181 44.233 42.059 -0.011 0.000 1.296 420 L HN 0.646 nan 8.230 nan 0.000 0.427 421 P HA 0.305 nan 4.420 nan 0.000 0.281 421 P C -0.761 176.460 177.300 -0.131 0.000 1.249 421 P CA -0.403 62.653 63.100 -0.073 0.000 0.810 421 P CB 1.719 33.413 31.700 -0.010 0.000 1.008 422 L N 0.490 121.692 121.223 -0.035 0.000 2.935 422 L HA 0.830 5.170 4.340 -0.000 0.000 0.214 422 L C 0.906 177.855 176.870 0.131 0.000 1.574 422 L CA -0.486 54.357 54.840 0.005 0.000 1.628 422 L CB 0.431 42.544 42.059 0.090 0.000 2.455 422 L HN 0.710 nan 8.230 nan 0.000 0.578 423 G N -0.612 108.309 108.800 0.201 0.000 2.326 423 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.478 423 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.478 423 G C -0.635 174.399 174.900 0.223 0.000 1.551 423 G CA -0.559 44.683 45.100 0.238 0.000 0.946 423 G HN 0.475 nan 8.290 nan 0.000 0.671 424 D N 0.225 120.696 120.400 0.119 0.000 2.158 424 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 424 D C 2.186 178.509 176.300 0.038 0.000 0.995 424 D CA 1.786 55.826 54.000 0.067 0.000 0.846 424 D CB 0.171 40.990 40.800 0.031 0.000 0.941 424 D HN 0.728 nan 8.370 nan 0.000 0.456 425 E N -0.821 119.369 120.200 -0.017 0.000 2.150 425 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 425 E C 1.859 178.354 176.600 -0.176 0.000 0.985 425 E CA 0.639 56.956 56.400 -0.139 0.000 0.814 425 E CB -0.082 29.464 29.700 -0.256 0.000 0.752 425 E HN 0.436 nan 8.360 nan 0.000 0.466 426 Y N 0.913 121.237 120.300 0.041 0.000 2.243 426 Y HA -0.113 4.437 4.550 -0.000 0.000 0.293 426 Y C 2.532 178.467 175.900 0.058 0.000 1.124 426 Y CA 0.654 58.786 58.100 0.053 0.000 1.159 426 Y CB -0.127 38.372 38.460 0.065 0.000 1.008 426 Y HN -0.072 nan 8.280 nan 0.000 0.527 427 Q N 0.797 120.717 119.800 0.200 0.000 2.133 427 Q HA -0.257 4.083 4.340 -0.000 0.000 0.208 427 Q C 1.832 177.884 176.000 0.086 0.000 0.991 427 Q CA 1.834 57.712 55.803 0.126 0.000 0.867 427 Q CB -0.432 28.353 28.738 0.078 0.000 0.911 427 Q HN 0.648 nan 8.270 nan 0.000 0.417 428 E N 0.310 120.543 120.200 0.055 0.000 2.268 428 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 428 E C 1.853 178.478 176.600 0.042 0.000 0.995 428 E CA 0.417 56.836 56.400 0.031 0.000 0.836 428 E CB -0.004 29.696 29.700 0.002 0.000 0.763 428 E HN 0.451 nan 8.360 nan 0.000 0.491 429 Q N 0.008 119.846 119.800 0.063 0.000 2.436 429 Q HA -0.025 4.315 4.340 -0.000 0.000 0.209 429 Q C 1.686 177.739 176.000 0.090 0.000 0.965 429 Q CA 0.522 56.367 55.803 0.070 0.000 0.910 429 Q CB 0.177 28.969 28.738 0.091 0.000 0.980 429 Q HN 0.333 nan 8.270 nan 0.000 0.491 430 L N 0.565 121.853 121.223 0.107 0.000 2.592 430 L HA 0.077 4.417 4.340 -0.000 0.000 0.227 430 L C 0.281 177.215 176.870 0.108 0.000 1.127 430 L CA -0.083 54.837 54.840 0.134 0.000 0.884 430 L CB 0.067 42.236 42.059 0.185 0.000 1.065 430 L HN 0.151 nan 8.230 nan 0.000 0.457 431 E N 0.656 120.897 120.200 0.069 0.000 2.442 431 E HA 0.037 4.387 4.350 -0.000 0.000 0.262 431 E C 0.057 176.688 176.600 0.052 0.000 1.004 431 E CA 0.204 56.631 56.400 0.045 0.000 0.928 431 E CB 0.787 30.497 29.700 0.016 0.000 0.937 431 E HN 0.010 nan 8.360 nan 0.000 0.446 432 S N 1.494 117.217 115.700 0.038 0.000 2.548 432 S HA 0.248 4.718 4.470 -0.000 0.000 0.286 432 S C 0.078 174.622 174.600 -0.093 0.000 1.098 432 S CA -0.857 57.369 58.200 0.044 0.000 0.930 432 S CB 1.004 64.287 63.200 0.138 0.000 1.070 432 S HN 0.420 nan 8.310 nan 0.000 0.480 433 N N 1.998 120.514 118.700 -0.307 0.000 2.398 433 N HA 0.192 4.932 4.740 -0.000 0.000 0.188 433 N C 0.073 175.072 175.510 -0.852 0.000 1.122 433 N CA 0.603 53.266 53.050 -0.644 0.000 0.866 433 N CB -0.181 37.730 38.487 -0.960 0.000 0.970 433 N HN 0.612 nan 8.380 nan 0.000 0.462 434 F N -0.761 119.204 119.950 0.026 0.000 2.752 434 F HA 0.532 5.059 4.527 -0.000 0.000 0.310 434 F C 0.901 176.721 175.800 0.034 0.000 1.097 434 F CA -0.440 57.577 58.000 0.028 0.000 1.238 434 F CB 0.363 39.380 39.000 0.029 0.000 1.061 434 F HN -0.135 nan 8.300 nan 0.000 0.591 435 A N -0.407 122.514 122.820 0.169 0.000 2.567 435 A HA 0.467 4.787 4.320 -0.000 0.000 0.289 435 A C 0.081 177.713 177.584 0.080 0.000 1.177 435 A CA -0.466 51.650 52.037 0.132 0.000 0.694 435 A CB 0.280 19.381 19.000 0.169 0.000 1.292 435 A HN -0.069 nan 8.150 nan 0.000 0.425 436 D N 0.040 120.479 120.400 0.066 0.000 2.182 436 D HA -0.020 4.620 4.640 -0.000 0.000 0.201 436 D C 0.781 177.103 176.300 0.037 0.000 0.986 436 D CA 2.378 56.394 54.000 0.025 0.000 0.847 436 D CB -0.144 40.653 40.800 -0.005 0.000 0.942 436 D HN 0.643 nan 8.370 nan 0.000 0.467 437 M N -2.312 117.346 119.600 0.097 0.000 2.603 437 M HA 0.627 5.107 4.480 -0.000 0.000 0.275 437 M C -1.830 174.600 176.300 0.215 0.000 1.226 437 M CA -1.041 54.343 55.300 0.140 0.000 0.870 437 M CB 2.434 35.115 32.600 0.134 0.000 1.716 437 M HN -0.230 nan 8.290 nan 0.000 0.482 438 A N 1.369 124.318 122.820 0.215 0.000 2.269 438 A HA 0.582 4.902 4.320 -0.000 0.000 0.319 438 A C 0.401 178.127 177.584 0.236 0.000 1.110 438 A CA -0.420 51.736 52.037 0.198 0.000 0.847 438 A CB 0.396 19.484 19.000 0.146 0.000 1.161 438 A HN 0.998 nan 8.150 nan 0.000 0.497 439 N N 0.062 118.827 118.700 0.108 0.000 2.336 439 N HA 0.083 4.823 4.740 -0.000 0.000 0.189 439 N C -0.057 175.346 175.510 -0.179 0.000 1.113 439 N CA 0.642 53.614 53.050 -0.131 0.000 0.858 439 N CB -0.342 38.027 38.487 -0.196 0.000 0.970 439 N HN 0.731 nan 8.380 nan 0.000 0.471 440 I N -6.601 113.956 120.570 -0.021 0.000 3.006 440 I HA 0.646 4.816 4.170 -0.000 0.000 0.306 440 I C 0.227 176.378 176.117 0.056 0.000 1.250 440 I CA -1.363 59.933 61.300 -0.007 0.000 0.996 440 I CB 1.969 39.959 38.000 -0.017 0.000 1.261 440 I HN -0.246 nan 8.210 nan 0.000 0.442 441 G N 1.357 110.198 108.800 0.068 0.000 3.519 441 G HA2 0.622 4.582 3.960 -0.000 0.000 0.269 441 G HA3 0.622 4.582 3.960 -0.000 0.000 0.269 441 G C 0.484 175.426 174.900 0.070 0.000 1.028 441 G CA -0.102 45.050 45.100 0.087 0.000 0.809 441 G HN 1.547 nan 8.290 nan 0.000 0.521 442 G N -0.118 108.713 108.800 0.052 0.000 2.655 442 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.680 442 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.680 442 G C 0.532 175.458 174.900 0.044 0.000 1.302 442 G CA -0.108 45.018 45.100 0.043 0.000 0.872 442 G HN 0.279 nan 8.290 nan 0.000 0.540 443 R N 0.481 121.003 120.500 0.036 0.000 2.081 443 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 443 R C -1.211 175.118 176.300 0.048 0.000 1.131 443 R CA 1.681 57.802 56.100 0.034 0.000 0.960 443 R CB -1.088 29.226 30.300 0.025 0.000 0.856 443 R HN 0.462 nan 8.270 nan 0.000 0.436 444 P HA 0.090 nan 4.420 nan 0.000 0.266 444 P C -0.156 177.223 177.300 0.131 0.000 1.215 444 P CA 0.760 63.908 63.100 0.080 0.000 0.763 444 P CB 0.895 32.634 31.700 0.065 0.000 0.806 445 G N 3.112 112.001 108.800 0.148 0.000 2.221 445 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.265 445 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.265 445 G C 1.212 176.177 174.900 0.109 0.000 1.041 445 G CA 0.192 45.400 45.100 0.180 0.000 0.807 445 G HN 0.747 nan 8.290 nan 0.000 0.502 446 G N 0.234 109.079 108.800 0.075 0.000 2.505 446 G HA2 0.052 4.012 3.960 -0.000 0.000 0.220 446 G HA3 0.052 4.012 3.960 -0.000 0.000 0.220 446 G C 1.915 176.847 174.900 0.053 0.000 1.145 446 G CA 2.508 47.642 45.100 0.057 0.000 0.761 446 G HN 1.672 nan 8.290 nan 0.000 0.571 447 A N 0.120 122.964 122.820 0.040 0.000 1.970 447 A HA 0.271 4.591 4.320 -0.000 0.000 0.216 447 A C 2.379 179.999 177.584 0.060 0.000 1.170 447 A CA 0.889 52.959 52.037 0.055 0.000 0.645 447 A CB -0.162 18.856 19.000 0.030 0.000 0.816 447 A HN 0.374 nan 8.150 nan 0.000 0.447 448 I N 0.408 120.969 120.570 -0.015 0.000 2.286 448 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 448 I C 2.807 178.927 176.117 0.005 0.000 1.104 448 I CA 1.732 62.969 61.300 -0.105 0.000 1.397 448 I CB -0.452 37.266 38.000 -0.470 0.000 1.072 448 I HN 0.504 nan 8.210 nan 0.000 0.417 449 T N -0.650 113.953 114.554 0.081 0.000 2.821 449 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 449 T C 2.017 176.821 174.700 0.174 0.000 1.046 449 T CA 0.939 63.135 62.100 0.160 0.000 1.139 449 T CB -0.478 68.494 68.868 0.174 0.000 0.871 449 T HN 0.318 nan 8.240 nan 0.000 0.454 450 A N 1.916 124.814 122.820 0.131 0.000 1.902 450 A HA 0.238 4.558 4.320 -0.000 0.000 0.217 450 A C 2.726 180.416 177.584 0.176 0.000 1.181 450 A CA 1.671 53.782 52.037 0.124 0.000 0.623 450 A CB -1.610 17.437 19.000 0.077 0.000 0.818 450 A HN 0.607 nan 8.150 nan 0.000 0.443 451 G N -0.964 107.942 108.800 0.176 0.000 2.418 451 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 451 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 451 G C 1.589 176.667 174.900 0.297 0.000 1.158 451 G CA 1.262 46.507 45.100 0.241 0.000 0.771 451 G HN 0.513 nan 8.290 nan 0.000 0.545 452 C N -0.110 119.327 119.300 0.228 0.000 2.413 452 C HA -0.039 4.420 4.460 -0.000 0.000 0.276 452 C C 2.432 177.531 174.990 0.181 0.000 1.248 452 C CA 0.785 59.921 59.018 0.197 0.000 1.742 452 C CB -1.196 26.656 27.740 0.187 0.000 2.017 452 C HN 0.490 nan 8.230 nan 0.000 0.481 453 F N 1.386 121.395 119.950 0.099 0.000 2.102 453 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 453 F C 2.088 177.996 175.800 0.180 0.000 1.105 453 F CA 1.639 59.715 58.000 0.126 0.000 1.239 453 F CB -0.504 38.573 39.000 0.128 0.000 0.991 453 F HN 0.111 nan 8.300 nan 0.000 0.474 454 L N 0.227 121.647 121.223 0.328 0.000 2.131 454 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 454 L C 2.679 179.401 176.870 -0.246 0.000 1.092 454 L CA 1.402 56.326 54.840 0.140 0.000 0.759 454 L CB -1.021 41.134 42.059 0.159 0.000 0.903 454 L HN 0.357 nan 8.230 nan 0.000 0.435 455 S N -0.342 115.171 115.700 -0.312 0.000 2.469 455 S HA -0.146 4.324 4.470 -0.000 0.000 0.238 455 S C 1.863 176.195 174.600 -0.448 0.000 0.998 455 S CA 0.556 58.413 58.200 -0.570 0.000 0.957 455 S CB -0.379 62.775 63.200 -0.076 0.000 0.764 455 S HN 0.422 nan 8.310 nan 0.000 0.514 456 R N -0.369 119.866 120.500 -0.441 0.000 2.323 456 R HA 0.169 4.508 4.340 -0.000 0.000 0.198 456 R C 0.244 176.009 176.300 -0.891 0.000 0.988 456 R CA 0.661 56.362 56.100 -0.665 0.000 1.041 456 R CB -0.243 29.539 30.300 -0.863 0.000 0.926 456 R HN 0.556 nan 8.270 nan 0.000 0.476 457 F N -0.962 118.719 119.950 -0.448 0.000 2.706 457 F HA 0.095 4.622 4.527 -0.000 0.000 0.313 457 F C 1.334 176.863 175.800 -0.452 0.000 1.096 457 F CA 0.002 57.778 58.000 -0.373 0.000 1.219 457 F CB 0.908 39.727 39.000 -0.302 0.000 1.051 457 F HN -0.134 nan 8.300 nan 0.000 0.568 458 T N -3.671 110.580 114.554 -0.504 0.000 3.266 458 T HA 0.248 4.598 4.350 -0.000 0.000 0.278 458 T C 1.387 175.669 174.700 -0.697 0.000 1.010 458 T CA -0.304 61.334 62.100 -0.770 0.000 0.909 458 T CB -0.110 68.160 68.868 -0.997 0.000 1.122 458 T HN 0.105 nan 8.240 nan 0.000 0.536 459 R N 1.235 121.439 120.500 -0.492 0.000 2.189 459 R HA 0.145 4.485 4.340 -0.000 0.000 0.218 459 R C 1.824 177.932 176.300 -0.320 0.000 1.074 459 R CA 0.802 56.706 56.100 -0.327 0.000 0.991 459 R CB -0.091 30.063 30.300 -0.243 0.000 0.883 459 R HN 0.376 nan 8.270 nan 0.000 0.457 460 K N -0.013 120.115 120.400 -0.453 0.000 2.525 460 K HA -0.012 4.308 4.320 -0.000 0.000 0.192 460 K C -0.662 175.836 176.600 -0.170 0.000 1.029 460 K CA 0.455 56.570 56.287 -0.286 0.000 1.029 460 K CB 0.279 32.663 32.500 -0.193 0.000 0.814 460 K HN 0.155 nan 8.250 nan 0.000 0.503 461 Y N -3.180 117.126 120.300 0.009 0.000 2.656 461 Y HA 0.344 4.894 4.550 -0.000 0.000 0.334 461 Y C -1.021 174.920 175.900 0.069 0.000 1.179 461 Y CA -2.083 56.037 58.100 0.032 0.000 1.050 461 Y CB 0.116 38.613 38.460 0.063 0.000 1.308 461 Y HN -0.257 nan 8.280 nan 0.000 0.456 462 N N 1.177 120.053 118.700 0.293 0.000 2.497 462 N HA 0.204 4.944 4.740 -0.000 0.000 0.268 462 N C -1.367 174.425 175.510 0.469 0.000 1.171 462 N CA 0.240 53.418 53.050 0.214 0.000 0.948 462 N CB 1.043 39.462 38.487 -0.114 0.000 1.069 462 N HN 0.901 nan 8.380 nan 0.000 0.460 463 W N 1.759 123.193 121.300 0.224 0.000 3.107 463 W HA 0.669 5.329 4.660 -0.000 0.000 0.331 463 W C -1.764 174.840 176.519 0.142 0.000 1.204 463 W CA -0.644 56.836 57.345 0.226 0.000 1.184 463 W CB 1.041 30.710 29.460 0.348 0.000 1.421 463 W HN 0.527 nan 8.180 nan 0.000 0.544 464 A N 2.894 125.223 122.820 -0.819 0.000 2.539 464 A HA 0.661 4.981 4.320 -0.000 0.000 0.296 464 A C -2.269 174.722 177.584 -0.988 0.000 1.073 464 A CA -0.643 50.806 52.037 -0.978 0.000 0.700 464 A CB 1.640 20.353 19.000 -0.479 0.000 1.296 464 A HN 1.014 nan 8.150 nan 0.000 0.405 465 H N 0.724 119.298 119.070 -0.827 0.000 2.689 465 H HA 0.661 5.217 4.556 -0.000 0.000 0.346 465 H C -1.957 173.243 175.328 -0.212 0.000 1.037 465 H CA -0.663 55.167 56.048 -0.363 0.000 1.234 465 H CB 0.929 30.581 29.762 -0.183 0.000 1.572 465 H HN 0.500 nan 8.280 nan 0.000 0.524 466 L N 4.657 125.611 121.223 -0.447 0.000 2.280 466 L HA 0.268 4.607 4.340 -0.000 0.000 0.287 466 L C -0.325 176.276 176.870 -0.449 0.000 1.023 466 L CA -0.760 53.831 54.840 -0.416 0.000 0.819 466 L CB 1.314 43.249 42.059 -0.205 0.000 1.212 466 L HN 0.664 nan 8.230 nan 0.000 0.420 467 D N 4.902 125.016 120.400 -0.477 0.000 2.396 467 D HA 0.221 4.861 4.640 -0.000 0.000 0.225 467 D C 0.561 176.791 176.300 -0.115 0.000 1.121 467 D CA -0.308 53.554 54.000 -0.230 0.000 0.853 467 D CB 1.167 41.874 40.800 -0.155 0.000 1.043 467 D HN 0.530 nan 8.370 nan 0.000 0.500 468 I N 0.868 121.409 120.570 -0.049 0.000 3.889 468 I HA 0.352 4.522 4.170 -0.000 0.000 0.332 468 I C 1.514 177.612 176.117 -0.031 0.000 1.493 468 I CA -0.587 60.691 61.300 -0.037 0.000 1.158 468 I CB 0.526 38.524 38.000 -0.003 0.000 1.117 468 I HN 0.192 nan 8.210 nan 0.000 0.411 469 A N 1.792 124.594 122.820 -0.030 0.000 2.032 469 A HA -0.087 4.233 4.320 -0.000 0.000 0.221 469 A C 2.196 179.592 177.584 -0.314 0.000 1.165 469 A CA 2.115 54.115 52.037 -0.061 0.000 0.645 469 A CB -0.948 18.036 19.000 -0.026 0.000 0.807 469 A HN 0.618 nan 8.150 nan 0.000 0.453 470 G N -2.103 106.536 108.800 -0.268 0.000 2.850 470 G HA2 0.151 4.111 3.960 -0.000 0.000 0.211 470 G HA3 0.151 4.111 3.960 -0.000 0.000 0.211 470 G C 1.345 176.108 174.900 -0.228 0.000 1.124 470 G CA 1.248 46.160 45.100 -0.313 0.000 0.769 470 G HN 0.649 nan 8.290 nan 0.000 0.535 471 T N -2.179 112.268 114.554 -0.180 0.000 3.022 471 T HA 0.454 4.804 4.350 -0.000 0.000 0.250 471 T C 2.301 176.943 174.700 -0.098 0.000 1.060 471 T CA 1.012 63.041 62.100 -0.117 0.000 1.013 471 T CB 0.608 69.438 68.868 -0.064 0.000 0.982 471 T HN 0.157 nan 8.240 nan 0.000 0.508 472 A N 1.047 123.821 122.820 -0.075 0.000 2.014 472 A HA 0.435 4.754 4.320 -0.000 0.000 0.218 472 A C 0.708 178.344 177.584 0.087 0.000 1.163 472 A CA 0.331 52.406 52.037 0.063 0.000 0.652 472 A CB -0.571 18.571 19.000 0.237 0.000 0.808 472 A HN 0.896 nan 8.150 nan 0.000 0.449 473 W N -2.066 119.069 121.300 -0.275 0.000 3.075 473 W HA 0.752 5.412 4.660 -0.000 0.000 0.334 473 W C -0.965 175.347 176.519 -0.344 0.000 1.243 473 W CA -1.302 55.770 57.345 -0.455 0.000 1.170 473 W CB 0.677 29.556 29.460 -0.968 0.000 1.452 473 W HN -0.135 nan 8.180 nan 0.000 0.572 474 R N 1.636 122.071 120.500 -0.108 0.000 2.732 474 R HA 0.735 5.075 4.340 -0.000 0.000 0.278 474 R C -0.040 176.268 176.300 0.012 0.000 0.976 474 R CA -0.673 55.313 56.100 -0.191 0.000 0.963 474 R CB 2.068 32.302 30.300 -0.110 0.000 1.150 474 R HN 0.679 nan 8.270 nan 0.000 0.478 475 S N -0.088 115.567 115.700 -0.075 0.000 2.801 475 S HA 0.908 5.378 4.470 -0.000 0.000 0.312 475 S C 0.462 175.078 174.600 0.027 0.000 1.112 475 S CA -0.211 58.037 58.200 0.080 0.000 0.943 475 S CB 1.632 64.902 63.200 0.117 0.000 1.269 475 S HN 0.936 nan 8.310 nan 0.000 0.558 476 G N 1.112 109.945 108.800 0.055 0.000 2.568 476 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.222 476 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.222 476 G C 0.268 175.197 174.900 0.049 0.000 1.321 476 G CA 0.396 45.520 45.100 0.039 0.000 0.893 476 G HN 0.946 nan 8.290 nan 0.000 0.569 477 K N 0.216 120.640 120.400 0.039 0.000 2.147 477 K HA 0.262 4.582 4.320 -0.000 0.000 0.205 477 K C 2.335 178.966 176.600 0.051 0.000 1.049 477 K CA 2.704 59.017 56.287 0.043 0.000 0.936 477 K CB -0.629 31.892 32.500 0.035 0.000 0.722 477 K HN 1.484 nan 8.250 nan 0.000 0.446 478 A N 0.670 123.517 122.820 0.045 0.000 2.577 478 A HA 0.128 4.448 4.320 -0.000 0.000 0.280 478 A C -0.157 177.464 177.584 0.061 0.000 1.331 478 A CA -0.449 51.619 52.037 0.053 0.000 0.935 478 A CB -0.527 18.496 19.000 0.038 0.000 1.082 478 A HN 0.205 nan 8.150 nan 0.000 0.525 479 K N 0.884 121.331 120.400 0.079 0.000 2.511 479 K HA 0.220 4.540 4.320 -0.000 0.000 0.277 479 K C 0.240 176.912 176.600 0.120 0.000 1.025 479 K CA 1.169 57.525 56.287 0.115 0.000 1.112 479 K CB -0.136 32.450 32.500 0.143 0.000 0.859 479 K HN 0.564 nan 8.250 nan 0.000 0.485 480 G N 1.730 110.577 108.800 0.079 0.000 2.411 480 G HA2 0.442 4.402 3.960 -0.000 0.000 0.295 480 G HA3 0.442 4.402 3.960 -0.000 0.000 0.295 480 G C -1.580 173.226 174.900 -0.156 0.000 1.542 480 G CA -0.419 44.707 45.100 0.044 0.000 0.814 480 G HN 0.744 nan 8.290 nan 0.000 0.557 481 A N -0.153 122.562 122.820 -0.175 0.000 2.386 481 A HA 0.643 4.963 4.320 -0.000 0.000 0.248 481 A C 1.575 179.063 177.584 -0.159 0.000 1.082 481 A CA 0.881 52.778 52.037 -0.233 0.000 0.789 481 A CB 0.443 19.408 19.000 -0.057 0.000 1.025 481 A HN 1.904 nan 8.150 nan 0.000 0.490 482 T N -1.715 112.769 114.554 -0.117 0.000 3.040 482 T HA 0.405 4.755 4.350 -0.000 0.000 0.252 482 T C 1.434 176.075 174.700 -0.098 0.000 1.064 482 T CA 1.145 63.182 62.100 -0.105 0.000 1.110 482 T CB 0.043 68.869 68.868 -0.071 0.000 0.921 482 T HN 2.391 nan 8.240 nan 0.000 0.480 483 G N 1.942 110.703 108.800 -0.066 0.000 2.217 483 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.246 483 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.246 483 G C 0.250 175.141 174.900 -0.014 0.000 0.990 483 G CA -0.097 44.978 45.100 -0.041 0.000 0.627 483 G HN 0.706 nan 8.290 nan 0.000 0.522 484 R N 1.158 121.648 120.500 -0.015 0.000 2.594 484 R HA 0.406 4.746 4.340 -0.000 0.000 0.272 484 R C -2.039 174.265 176.300 0.007 0.000 1.074 484 R CA -0.614 55.482 56.100 -0.006 0.000 1.105 484 R CB 0.763 31.056 30.300 -0.011 0.000 1.008 484 R HN 0.170 nan 8.270 nan 0.000 0.472 485 P HA 0.095 nan 4.420 nan 0.000 0.215 485 P C 0.440 177.740 177.300 -0.001 0.000 1.872 485 P CA -0.107 62.991 63.100 -0.004 0.000 0.996 485 P CB 0.486 32.175 31.700 -0.019 0.000 1.772 486 V N 1.322 121.238 119.914 0.002 0.000 2.332 486 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 486 V C 2.680 178.770 176.094 -0.006 0.000 1.055 486 V CA 2.710 65.009 62.300 -0.001 0.000 1.038 486 V CB -1.248 30.574 31.823 -0.002 0.000 0.651 486 V HN 0.290 nan 8.190 nan 0.000 0.450 487 A N -0.611 122.205 122.820 -0.006 0.000 1.930 487 A HA -0.142 4.177 4.320 -0.000 0.000 0.217 487 A C 2.235 179.834 177.584 0.024 0.000 1.175 487 A CA 1.859 53.894 52.037 -0.003 0.000 0.627 487 A CB -0.453 18.541 19.000 -0.010 0.000 0.815 487 A HN 0.522 nan 8.150 nan 0.000 0.443 488 L N -0.410 120.829 121.223 0.027 0.000 1.994 488 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 488 L C 2.388 179.296 176.870 0.063 0.000 1.071 488 L CA 1.656 56.521 54.840 0.042 0.000 0.745 488 L CB -0.299 41.767 42.059 0.012 0.000 0.892 488 L HN 0.412 nan 8.230 nan 0.000 0.431 489 L N -0.070 121.177 121.223 0.040 0.000 2.083 489 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 489 L C 2.883 179.818 176.870 0.108 0.000 1.083 489 L CA 1.079 55.967 54.840 0.081 0.000 0.752 489 L CB -0.962 41.117 42.059 0.033 0.000 0.899 489 L HN 0.375 nan 8.230 nan 0.000 0.433 490 A N -0.207 122.634 122.820 0.034 0.000 1.883 490 A HA -0.309 4.010 4.320 -0.000 0.000 0.217 490 A C 2.256 179.841 177.584 0.003 0.000 1.186 490 A CA 2.057 54.085 52.037 -0.015 0.000 0.624 490 A CB -0.609 18.361 19.000 -0.051 0.000 0.822 490 A HN 0.398 nan 8.150 nan 0.000 0.444 491 Q N -1.120 118.710 119.800 0.050 0.000 2.096 491 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 491 Q C 1.711 177.776 176.000 0.110 0.000 0.982 491 Q CA 2.165 58.016 55.803 0.080 0.000 0.850 491 Q CB -0.626 28.183 28.738 0.118 0.000 0.901 491 Q HN 0.633 nan 8.270 nan 0.000 0.422 492 F N -0.050 119.898 119.950 -0.003 0.000 2.126 492 F HA -0.150 4.376 4.527 -0.000 0.000 0.299 492 F C 1.530 177.324 175.800 -0.009 0.000 1.096 492 F CA 1.434 59.433 58.000 -0.001 0.000 1.255 492 F CB -0.225 38.770 39.000 -0.008 0.000 0.997 492 F HN 0.121 nan 8.300 nan 0.000 0.479 493 L N -0.456 120.735 121.223 -0.054 0.000 2.141 493 L HA -0.201 4.138 4.340 -0.000 0.000 0.209 493 L C 2.496 179.266 176.870 -0.166 0.000 1.094 493 L CA 0.893 55.634 54.840 -0.165 0.000 0.763 493 L CB -0.746 41.271 42.059 -0.070 0.000 0.908 493 L HN 0.246 nan 8.230 nan 0.000 0.437 494 L N -0.273 120.875 121.223 -0.124 0.000 2.027 494 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 494 L C 2.429 179.277 176.870 -0.037 0.000 1.074 494 L CA 1.102 55.877 54.840 -0.107 0.000 0.745 494 L CB -0.568 41.413 42.059 -0.130 0.000 0.898 494 L HN 0.340 nan 8.230 nan 0.000 0.433 495 N N -0.121 118.547 118.700 -0.052 0.000 2.069 495 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 495 N C 1.885 177.320 175.510 -0.124 0.000 1.031 495 N CA 1.053 54.069 53.050 -0.057 0.000 0.852 495 N CB -0.333 38.123 38.487 -0.052 0.000 1.018 495 N HN 0.140 nan 8.380 nan 0.000 0.423 496 R N 0.888 121.236 120.500 -0.254 0.000 2.152 496 R HA 0.059 4.399 4.340 -0.000 0.000 0.232 496 R C 1.639 177.861 176.300 -0.130 0.000 1.117 496 R CA 0.745 56.691 56.100 -0.257 0.000 0.981 496 R CB -0.801 29.245 30.300 -0.422 0.000 0.870 496 R HN 0.247 nan 8.270 nan 0.000 0.451 497 A N -0.650 122.115 122.820 -0.091 0.000 2.208 497 A HA 0.253 4.573 4.320 -0.000 0.000 0.209 497 A C 1.412 179.002 177.584 0.011 0.000 1.161 497 A CA 1.081 53.100 52.037 -0.030 0.000 0.782 497 A CB -0.007 18.980 19.000 -0.021 0.000 0.816 497 A HN 0.408 nan 8.150 nan 0.000 0.477 498 G N -2.006 106.797 108.800 0.005 0.000 2.195 498 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.224 498 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.224 498 G C 0.077 175.000 174.900 0.037 0.000 0.990 498 G CA 0.040 45.146 45.100 0.011 0.000 0.639 498 G HN 0.665 nan 8.290 nan 0.000 0.514 499 F N 2.366 122.283 119.950 -0.055 0.000 2.504 499 F HA 0.585 5.112 4.527 -0.000 0.000 0.369 499 F C 0.453 176.203 175.800 -0.083 0.000 1.082 499 F CA -0.907 57.064 58.000 -0.049 0.000 1.216 499 F CB 0.774 39.765 39.000 -0.015 0.000 1.108 499 F HN 0.066 nan 8.300 nan 0.000 0.554 500 N N 4.401 122.596 118.700 -0.842 0.000 2.521 500 N HA 0.180 4.920 4.740 -0.000 0.000 0.236 500 N C 0.788 175.780 175.510 -0.862 0.000 1.067 500 N CA 0.079 52.758 53.050 -0.619 0.000 0.939 500 N CB 1.064 39.281 38.487 -0.450 0.000 1.201 500 N HN 0.819 nan 8.380 nan 0.000 0.511 501 G N 2.126 110.675 108.800 -0.419 0.000 2.848 501 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.208 501 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.208 501 G C 0.740 175.504 174.900 -0.226 0.000 1.152 501 G CA 0.115 44.985 45.100 -0.384 0.000 0.789 501 G HN 0.652 nan 8.290 nan 0.000 0.531 502 E N -0.278 119.809 120.200 -0.188 0.000 2.472 502 E HA 0.096 4.446 4.350 -0.000 0.000 0.196 502 E C 0.822 177.359 176.600 -0.105 0.000 1.033 502 E CA -0.264 56.082 56.400 -0.089 0.000 0.886 502 E CB 0.702 30.359 29.700 -0.072 0.000 0.944 502 E HN 0.519 nan 8.360 nan 0.000 0.492 503 E N 0.000 120.086 120.200 -0.190 0.000 2.725 503 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 503 E CA 0.000 56.305 56.400 -0.159 0.000 0.976 503 E CB 0.000 29.548 29.700 -0.253 0.000 0.812 503 E HN 0.000 nan 8.360 nan 0.000 0.440