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_F 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 0.000 176.071 176.300 -0.381 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.228 0.000 0.988 1 M CB 0.000 32.401 32.600 -0.331 0.000 1.302 2 E N 0.249 120.159 120.200 -0.483 0.000 2.227 2 E HA 0.808 5.157 4.350 -0.002 0.000 0.268 2 E C -1.772 174.359 176.600 -0.782 0.000 0.990 2 E CA -0.550 55.604 56.400 -0.410 0.000 0.856 2 E CB 1.856 31.432 29.700 -0.207 0.000 1.159 2 E HN 0.423 nan 8.360 nan 0.000 0.401 3 F N 0.044 119.969 119.950 -0.041 0.000 2.613 3 F HA 0.500 5.026 4.527 -0.002 0.000 0.314 3 F C -0.041 175.735 175.800 -0.040 0.000 1.075 3 F CA -0.626 57.331 58.000 -0.071 0.000 0.945 3 F CB 2.195 41.221 39.000 0.044 0.000 1.310 3 F HN 0.475 nan 8.300 nan 0.000 0.467 4 S N -0.120 115.663 115.700 0.138 0.000 2.595 4 S HA 0.799 5.268 4.470 -0.002 0.000 0.270 4 S C -1.547 173.109 174.600 0.093 0.000 1.145 4 S CA -0.895 57.360 58.200 0.091 0.000 0.825 4 S CB 1.233 64.445 63.200 0.021 0.000 1.107 4 S HN 1.109 nan 8.310 nan 0.000 0.461 5 V N -1.000 118.964 119.914 0.083 0.000 2.815 5 V HA 0.924 5.043 4.120 -0.002 0.000 0.314 5 V C -0.625 175.487 176.094 0.030 0.000 1.064 5 V CA -0.718 61.630 62.300 0.080 0.000 0.952 5 V CB 1.220 33.093 31.823 0.085 0.000 1.020 5 V HN 1.149 nan 8.190 nan 0.000 0.439 6 K N 0.904 121.311 120.400 0.011 0.000 2.548 6 K HA 0.675 4.994 4.320 -0.002 0.000 0.282 6 K C -1.252 175.352 176.600 0.007 0.000 1.006 6 K CA -0.663 55.626 56.287 0.004 0.000 0.892 6 K CB 2.264 34.757 32.500 -0.012 0.000 1.499 6 K HN 0.751 nan 8.250 nan 0.000 0.433 7 S N 0.347 116.064 115.700 0.027 0.000 2.539 7 S HA 0.647 5.116 4.470 -0.002 0.000 0.235 7 S C -0.830 173.815 174.600 0.075 0.000 1.326 7 S CA -0.405 57.826 58.200 0.051 0.000 1.183 7 S CB 0.483 63.713 63.200 0.051 0.000 1.073 7 S HN 0.747 nan 8.310 nan 0.000 0.480 8 G N 1.747 110.618 108.800 0.118 0.000 2.975 8 G HA2 0.694 4.653 3.960 -0.002 0.000 0.291 8 G HA3 0.694 4.653 3.960 -0.002 0.000 0.291 8 G C -0.775 174.284 174.900 0.266 0.000 1.334 8 G CA -0.442 44.749 45.100 0.152 0.000 0.843 8 G HN 0.890 nan 8.290 nan 0.000 0.548 9 S N -0.768 115.062 115.700 0.217 0.000 2.638 9 S HA 0.632 5.101 4.470 -0.002 0.000 0.298 9 S C -2.072 172.591 174.600 0.105 0.000 1.111 9 S CA -1.196 57.098 58.200 0.157 0.000 1.027 9 S CB 2.708 65.939 63.200 0.051 0.000 1.064 9 S HN 0.164 nan 8.310 nan 0.000 0.525 10 P HA -0.096 nan 4.420 nan 0.000 0.217 10 P C 1.404 178.641 177.300 -0.105 0.000 1.151 10 P CA 1.003 63.845 63.100 -0.431 0.000 0.828 10 P CB -0.016 31.179 31.700 -0.841 0.000 0.788 11 E N 0.458 120.605 120.200 -0.090 0.000 2.478 11 E HA -0.147 4.202 4.350 -0.002 0.000 0.198 11 E C 1.219 177.818 176.600 -0.001 0.000 1.046 11 E CA 1.075 57.452 56.400 -0.040 0.000 0.870 11 E CB -0.540 29.136 29.700 -0.039 0.000 0.818 11 E HN 0.289 nan 8.360 nan 0.000 0.527 12 K N 0.205 120.621 120.400 0.028 0.000 2.367 12 K HA 0.089 4.408 4.320 -0.002 0.000 0.194 12 K C 0.442 177.075 176.600 0.053 0.000 1.027 12 K CA -0.131 56.179 56.287 0.040 0.000 1.075 12 K CB 0.471 33.000 32.500 0.048 0.000 0.845 12 K HN 0.074 nan 8.250 nan 0.000 0.529 13 Q N 0.798 120.645 119.800 0.078 0.000 2.394 13 Q HA 0.120 4.459 4.340 -0.002 0.000 0.248 13 Q C -0.149 175.879 176.000 0.047 0.000 0.992 13 Q CA 0.480 56.332 55.803 0.082 0.000 0.888 13 Q CB 0.795 29.614 28.738 0.135 0.000 1.257 13 Q HN 0.021 nan 8.270 nan 0.000 0.462 14 R N 0.502 121.023 120.500 0.036 0.000 2.748 14 R HA 0.298 4.637 4.340 -0.002 0.000 0.283 14 R C -0.447 175.866 176.300 0.020 0.000 1.507 14 R CA -0.120 55.992 56.100 0.021 0.000 1.666 14 R CB 1.009 31.316 30.300 0.011 0.000 1.237 14 R HN 0.455 nan 8.270 nan 0.000 0.633 15 S N -0.625 115.092 115.700 0.029 0.000 2.664 15 S HA 0.536 5.005 4.470 -0.002 0.000 0.304 15 S C 1.143 175.758 174.600 0.026 0.000 1.099 15 S CA -0.332 57.882 58.200 0.023 0.000 1.003 15 S CB 1.655 64.873 63.200 0.030 0.000 1.092 15 S HN 0.488 nan 8.310 nan 0.000 0.525 16 A N 0.969 123.800 122.820 0.017 0.000 2.121 16 A HA 0.242 4.561 4.320 -0.002 0.000 0.218 16 A C 0.946 178.545 177.584 0.025 0.000 1.154 16 A CA 0.753 52.806 52.037 0.025 0.000 0.679 16 A CB -0.861 18.147 19.000 0.013 0.000 0.795 16 A HN 1.017 nan 8.150 nan 0.000 0.458 17 C N -0.150 119.162 119.300 0.021 0.000 3.178 17 C HA 0.481 4.940 4.460 -0.002 0.000 0.428 17 C C -1.214 173.804 174.990 0.047 0.000 0.967 17 C CA -1.185 57.845 59.018 0.020 0.000 1.205 17 C CB -0.066 27.676 27.740 0.003 0.000 1.584 17 C HN 0.570 nan 8.230 nan 0.000 0.591 18 I N 3.760 124.372 120.570 0.070 0.000 2.460 18 I HA 0.842 5.011 4.170 -0.002 0.000 0.298 18 I C -0.564 175.635 176.117 0.137 0.000 0.989 18 I CA -0.589 60.803 61.300 0.154 0.000 1.173 18 I CB 1.651 39.753 38.000 0.171 0.000 1.338 18 I HN 0.309 nan 8.210 nan 0.000 0.456 19 V N 6.516 126.565 119.914 0.225 0.000 2.357 19 V HA 0.523 4.642 4.120 -0.002 0.000 0.284 19 V C 0.230 176.464 176.094 0.233 0.000 1.018 19 V CA -0.504 61.899 62.300 0.171 0.000 0.841 19 V CB 1.242 33.147 31.823 0.137 0.000 0.991 19 V HN 0.702 nan 8.190 nan 0.000 0.437 20 V N 2.150 122.125 119.914 0.101 0.000 3.074 20 V HA 1.064 5.183 4.120 -0.002 0.000 0.314 20 V C 0.295 176.376 176.094 -0.021 0.000 1.117 20 V CA -0.507 61.822 62.300 0.049 0.000 1.014 20 V CB 1.897 33.685 31.823 -0.058 0.000 1.057 20 V HN 0.821 nan 8.190 nan 0.000 0.438 21 G N 0.206 108.952 108.800 -0.090 0.000 2.434 21 G HA2 0.651 4.610 3.960 -0.002 0.000 0.330 21 G HA3 0.651 4.610 3.960 -0.002 0.000 0.330 21 G C -1.218 173.479 174.900 -0.338 0.000 1.155 21 G CA -0.815 44.149 45.100 -0.227 0.000 0.917 21 G HN 1.085 nan 8.290 nan 0.000 0.493 22 V N 0.827 120.530 119.914 -0.353 0.000 2.588 22 V HA 0.507 4.626 4.120 -0.002 0.000 0.304 22 V C -0.986 174.928 176.094 -0.301 0.000 1.042 22 V CA -0.644 61.495 62.300 -0.268 0.000 0.877 22 V CB 1.360 33.121 31.823 -0.103 0.000 0.996 22 V HN 0.566 nan 8.190 nan 0.000 0.425 23 F N 1.177 121.146 119.950 0.032 0.000 2.440 23 F HA 0.498 5.025 4.527 -0.000 0.000 0.328 23 F C 0.818 176.631 175.800 0.022 0.000 1.070 23 F CA -0.894 57.124 58.000 0.031 0.000 1.011 23 F CB 0.912 39.930 39.000 0.030 0.000 1.226 23 F HN 0.413 nan 8.300 nan 0.000 0.491 24 E N 2.916 123.264 120.200 0.248 0.000 2.313 24 E HA 0.206 4.555 4.350 -0.002 0.000 0.276 24 E C -2.326 174.339 176.600 0.107 0.000 1.031 24 E CA -1.714 54.765 56.400 0.131 0.000 0.857 24 E CB 0.788 30.546 29.700 0.097 0.000 1.040 24 E HN 0.186 nan 8.360 nan 0.000 0.408 25 P HA 0.139 nan 4.420 nan 0.000 0.301 25 P C -1.097 176.238 177.300 0.058 0.000 1.338 25 P CA -0.513 62.622 63.100 0.058 0.000 0.834 25 P CB 0.747 32.469 31.700 0.037 0.000 0.967 26 R N 1.584 122.114 120.500 0.050 0.000 3.184 26 R HA -0.211 4.128 4.340 -0.002 0.000 0.242 26 R C -0.411 175.918 176.300 0.048 0.000 0.907 26 R CA 0.680 56.802 56.100 0.037 0.000 0.618 26 R CB -1.814 28.497 30.300 0.019 0.000 1.016 26 R HN 0.464 nan 8.270 nan 0.000 0.469 27 R N 1.404 121.954 120.500 0.083 0.000 2.360 27 R HA 0.265 4.604 4.340 -0.002 0.000 0.318 27 R C -0.478 175.885 176.300 0.105 0.000 0.950 27 R CA -1.179 54.987 56.100 0.110 0.000 0.837 27 R CB 1.030 31.428 30.300 0.163 0.000 1.165 27 R HN 0.235 nan 8.270 nan 0.000 0.458 28 L N 3.257 124.517 121.223 0.061 0.000 2.462 28 L HA 0.043 4.382 4.340 -0.002 0.000 0.272 28 L C 0.265 177.172 176.870 0.061 0.000 1.166 28 L CA 0.855 55.709 54.840 0.023 0.000 0.880 28 L CB 1.047 43.115 42.059 0.015 0.000 1.142 28 L HN 0.576 nan 8.230 nan 0.000 0.473 29 S N 6.215 121.901 115.700 -0.023 0.000 2.546 29 S HA 0.126 4.595 4.470 -0.002 0.000 0.290 29 S C -1.478 173.171 174.600 0.082 0.000 1.290 29 S CA -0.669 57.560 58.200 0.049 0.000 1.069 29 S CB 0.552 63.699 63.200 -0.090 0.000 0.846 29 S HN 0.650 nan 8.310 nan 0.000 0.495 30 P HA -0.074 nan 4.420 nan 0.000 0.221 30 P C 1.103 178.429 177.300 0.043 0.000 1.145 30 P CA 1.055 64.204 63.100 0.083 0.000 0.795 30 P CB 0.029 31.787 31.700 0.097 0.000 0.775 31 I N -1.069 119.528 120.570 0.044 0.000 2.361 31 I HA -0.196 3.973 4.170 -0.002 0.000 0.251 31 I C 1.898 177.958 176.117 -0.095 0.000 1.133 31 I CA 1.266 62.564 61.300 -0.004 0.000 1.413 31 I CB -0.429 37.589 38.000 0.030 0.000 1.073 31 I HN -0.070 nan 8.210 nan 0.000 0.424 32 A N -0.161 122.608 122.820 -0.085 0.000 2.307 32 A HA 0.053 4.372 4.320 -0.002 0.000 0.218 32 A C 1.870 179.419 177.584 -0.058 0.000 1.228 32 A CA 0.013 51.983 52.037 -0.112 0.000 0.857 32 A CB -0.359 18.579 19.000 -0.103 0.000 0.897 32 A HN 0.350 nan 8.150 nan 0.000 0.495 33 E N 0.386 120.569 120.200 -0.028 0.000 2.106 33 E HA -0.236 4.113 4.350 -0.002 0.000 0.192 33 E C 1.868 178.459 176.600 -0.014 0.000 0.984 33 E CA 1.434 57.828 56.400 -0.009 0.000 0.806 33 E CB -0.190 29.516 29.700 0.009 0.000 0.750 33 E HN 0.858 nan 8.360 nan 0.000 0.458 34 Q N 0.691 120.476 119.800 -0.024 0.000 2.084 34 Q HA -0.160 4.179 4.340 -0.002 0.000 0.202 34 Q C 2.296 178.278 176.000 -0.029 0.000 0.978 34 Q CA 0.963 56.752 55.803 -0.022 0.000 0.844 34 Q CB -0.288 28.434 28.738 -0.027 0.000 0.898 34 Q HN 0.143 nan 8.270 nan 0.000 0.426 35 L N 1.764 122.957 121.223 -0.051 0.000 2.017 35 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 35 L C 1.860 178.717 176.870 -0.021 0.000 1.073 35 L CA 2.246 57.054 54.840 -0.053 0.000 0.745 35 L CB -0.611 41.393 42.059 -0.092 0.000 0.894 35 L HN 0.156 nan 8.230 nan 0.000 0.432 36 D N -0.744 119.651 120.400 -0.008 0.000 2.117 36 D HA -0.210 4.429 4.640 -0.002 0.000 0.197 36 D C 2.118 178.434 176.300 0.026 0.000 0.987 36 D CA 1.406 55.418 54.000 0.021 0.000 0.829 36 D CB 0.051 40.863 40.800 0.021 0.000 0.961 36 D HN 0.328 nan 8.370 nan 0.000 0.460 37 K N -0.149 120.259 120.400 0.012 0.000 2.097 37 K HA -0.081 4.238 4.320 -0.002 0.000 0.206 37 K C 2.039 178.646 176.600 0.011 0.000 1.049 37 K CA 0.648 56.944 56.287 0.013 0.000 0.933 37 K CB 0.030 32.534 32.500 0.007 0.000 0.717 37 K HN 0.237 nan 8.250 nan 0.000 0.442 38 I N 1.392 121.962 120.570 0.001 0.000 2.286 38 I HA -0.208 3.961 4.170 -0.002 0.000 0.248 38 I C 2.266 178.380 176.117 -0.004 0.000 1.115 38 I CA 1.555 62.851 61.300 -0.006 0.000 1.392 38 I CB -1.405 36.584 38.000 -0.017 0.000 1.065 38 I HN 0.125 nan 8.210 nan 0.000 0.418 39 S N -0.672 115.032 115.700 0.007 0.000 2.650 39 S HA -0.018 4.451 4.470 -0.002 0.000 0.219 39 S C 0.491 175.133 174.600 0.069 0.000 0.960 39 S CA -0.183 58.027 58.200 0.016 0.000 0.925 39 S CB -0.510 62.712 63.200 0.037 0.000 0.775 39 S HN 0.452 nan 8.310 nan 0.000 0.525 40 D N 1.164 121.595 120.400 0.052 0.000 2.699 40 D HA -0.159 4.480 4.640 -0.002 0.000 0.239 40 D C 0.903 177.250 176.300 0.079 0.000 1.136 40 D CA 0.884 54.919 54.000 0.058 0.000 0.668 40 D CB -1.668 39.167 40.800 0.058 0.000 1.060 40 D HN 0.959 nan 8.370 nan 0.000 0.429 41 G N -0.506 108.339 108.800 0.075 0.000 2.168 41 G HA2 -0.458 3.501 3.960 -0.002 0.000 0.257 41 G HA3 -0.458 3.501 3.960 -0.002 0.000 0.257 41 G C 0.607 175.561 174.900 0.090 0.000 0.997 41 G CA 0.984 46.124 45.100 0.066 0.000 0.708 41 G HN 0.558 nan 8.290 nan 0.000 0.520 42 Y N 0.547 120.847 120.300 0.000 0.000 2.081 42 Y HA -0.123 4.426 4.550 -0.002 0.000 0.280 42 Y C 2.707 178.606 175.900 -0.000 0.000 1.163 42 Y CA 2.450 60.552 58.100 0.003 0.000 1.135 42 Y CB -0.259 38.204 38.460 0.005 0.000 0.970 42 Y HN 0.398 nan 8.280 nan 0.000 0.498 43 I N -0.314 120.359 120.570 0.172 0.000 2.142 43 I HA -0.342 3.826 4.170 -0.002 0.000 0.240 43 I C 2.628 178.737 176.117 -0.014 0.000 1.078 43 I CA 1.775 63.117 61.300 0.069 0.000 1.343 43 I CB -0.805 37.244 38.000 0.081 0.000 1.046 43 I HN 0.311 nan 8.210 nan 0.000 0.405 44 S N 1.231 116.933 115.700 0.002 0.000 2.442 44 S HA -0.065 4.404 4.470 -0.002 0.000 0.236 44 S C 2.102 176.682 174.600 -0.033 0.000 1.007 44 S CA 0.752 58.947 58.200 -0.010 0.000 0.965 44 S CB -0.503 62.701 63.200 0.005 0.000 0.773 44 S HN 0.417 nan 8.310 nan 0.000 0.504 45 A N 1.692 124.477 122.820 -0.059 0.000 1.968 45 A HA 0.283 4.602 4.320 -0.002 0.000 0.217 45 A C 2.226 179.745 177.584 -0.108 0.000 1.169 45 A CA 0.879 52.868 52.037 -0.080 0.000 0.638 45 A CB -0.622 18.318 19.000 -0.100 0.000 0.812 45 A HN 0.528 nan 8.150 nan 0.000 0.446 46 L N -0.576 120.557 121.223 -0.151 0.000 2.072 46 L HA -0.100 4.239 4.340 -0.002 0.000 0.205 46 L C 2.478 179.303 176.870 -0.075 0.000 1.079 46 L CA 0.722 55.478 54.840 -0.140 0.000 0.752 46 L CB -0.418 41.536 42.059 -0.176 0.000 0.906 46 L HN 0.368 nan 8.230 nan 0.000 0.436 47 L N -0.570 120.621 121.223 -0.054 0.000 2.046 47 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 47 L C 2.657 179.514 176.870 -0.023 0.000 1.077 47 L CA 1.293 56.116 54.840 -0.028 0.000 0.747 47 L CB -0.473 41.577 42.059 -0.015 0.000 0.896 47 L HN 0.214 nan 8.230 nan 0.000 0.432 48 R N -0.158 120.326 120.500 -0.026 0.000 2.241 48 R HA -0.099 4.240 4.340 -0.002 0.000 0.224 48 R C 1.917 178.203 176.300 -0.022 0.000 1.101 48 R CA 0.876 56.964 56.100 -0.019 0.000 0.995 48 R CB -0.006 30.282 30.300 -0.019 0.000 0.870 48 R HN 0.276 nan 8.270 nan 0.000 0.463 49 R N -0.997 119.484 120.500 -0.032 0.000 2.334 49 R HA 0.136 4.475 4.340 -0.002 0.000 0.220 49 R C 0.485 176.772 176.300 -0.022 0.000 0.917 49 R CA 0.516 56.598 56.100 -0.030 0.000 1.073 49 R CB 0.854 31.128 30.300 -0.043 0.000 1.056 49 R HN 0.274 nan 8.270 nan 0.000 0.506 50 G N 1.501 110.291 108.800 -0.018 0.000 2.225 50 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.264 50 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.264 50 G C 0.441 175.334 174.900 -0.012 0.000 1.060 50 G CA 0.000 45.093 45.100 -0.011 0.000 0.833 50 G HN 0.288 nan 8.290 nan 0.000 0.498 51 E N -1.425 118.763 120.200 -0.019 0.000 2.481 51 E HA 0.217 4.566 4.350 -0.002 0.000 0.195 51 E C 0.691 177.285 176.600 -0.011 0.000 1.047 51 E CA 0.468 56.857 56.400 -0.017 0.000 0.867 51 E CB 0.445 30.128 29.700 -0.028 0.000 0.858 51 E HN 0.714 nan 8.360 nan 0.000 0.513 52 L N 0.638 121.856 121.223 -0.009 0.000 2.849 52 L HA 0.122 4.461 4.340 -0.002 0.000 0.256 52 L C 0.261 177.133 176.870 0.002 0.000 0.951 52 L CA 0.028 54.865 54.840 -0.004 0.000 1.003 52 L CB 1.491 43.544 42.059 -0.010 0.000 1.408 52 L HN -0.343 nan 8.230 nan 0.000 0.463 53 E N 3.047 123.252 120.200 0.009 0.000 2.216 53 E HA 0.239 4.588 4.350 -0.002 0.000 0.192 53 E C 1.349 177.967 176.600 0.030 0.000 0.988 53 E CA 1.037 57.448 56.400 0.019 0.000 0.834 53 E CB 0.332 30.043 29.700 0.019 0.000 0.772 53 E HN 0.990 nan 8.360 nan 0.000 0.479 54 G N 1.327 110.142 108.800 0.024 0.000 2.168 54 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.197 54 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.197 54 G C 0.070 175.002 174.900 0.053 0.000 0.997 54 G CA -0.124 44.997 45.100 0.035 0.000 0.658 54 G HN 0.161 nan 8.290 nan 0.000 0.513 55 K N 1.250 121.675 120.400 0.042 0.000 2.350 55 K HA 0.367 4.686 4.320 -0.002 0.000 0.279 55 K C -2.355 174.269 176.600 0.040 0.000 1.027 55 K CA -1.619 54.696 56.287 0.046 0.000 0.969 55 K CB 0.632 33.152 32.500 0.033 0.000 0.954 55 K HN -0.004 nan 8.250 nan 0.000 0.474 56 P HA -0.174 nan 4.420 nan 0.000 0.257 56 P C 0.546 177.861 177.300 0.025 0.000 1.153 56 P CA 1.327 64.453 63.100 0.044 0.000 0.762 56 P CB 0.231 31.962 31.700 0.051 0.000 0.743 57 G N 1.793 110.603 108.800 0.017 0.000 2.175 57 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.244 57 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.244 57 G C 0.040 174.945 174.900 0.008 0.000 0.982 57 G CA -0.369 44.737 45.100 0.009 0.000 0.641 57 G HN 0.564 nan 8.290 nan 0.000 0.527 58 Q N 0.520 120.325 119.800 0.008 0.000 2.227 58 Q HA 0.634 4.973 4.340 -0.002 0.000 0.245 58 Q C 0.381 176.381 176.000 0.000 0.000 0.926 58 Q CA 0.306 56.112 55.803 0.006 0.000 0.895 58 Q CB 1.574 30.316 28.738 0.007 0.000 1.230 58 Q HN 0.576 nan 8.270 nan 0.000 0.450 59 T N -1.361 113.194 114.554 0.001 0.000 2.864 59 T HA 0.704 5.053 4.350 -0.002 0.000 0.299 59 T C -1.494 173.204 174.700 -0.003 0.000 1.166 59 T CA -0.893 61.205 62.100 -0.003 0.000 1.007 59 T CB 1.398 70.266 68.868 0.001 0.000 1.219 59 T HN 0.361 nan 8.240 nan 0.000 0.506 60 L N 1.712 122.930 121.223 -0.009 0.000 2.580 60 L HA 0.724 5.063 4.340 -0.002 0.000 0.266 60 L C -1.987 174.870 176.870 -0.022 0.000 0.955 60 L CA -0.822 54.013 54.840 -0.008 0.000 0.886 60 L CB 1.761 43.815 42.059 -0.009 0.000 1.263 60 L HN 0.881 nan 8.230 nan 0.000 0.406 61 L N 5.853 127.058 121.223 -0.030 0.000 2.265 61 L HA 0.655 4.994 4.340 -0.002 0.000 0.289 61 L C -1.428 175.351 176.870 -0.152 0.000 1.033 61 L CA -0.038 54.741 54.840 -0.101 0.000 0.814 61 L CB 1.035 43.040 42.059 -0.091 0.000 1.203 61 L HN 0.599 nan 8.230 nan 0.000 0.423 62 L N 5.263 126.372 121.223 -0.189 0.000 2.329 62 L HA 0.508 4.847 4.340 -0.002 0.000 0.279 62 L C -0.840 175.852 176.870 -0.296 0.000 1.014 62 L CA -0.789 53.982 54.840 -0.115 0.000 0.814 62 L CB 1.477 43.570 42.059 0.057 0.000 1.257 62 L HN 0.627 nan 8.230 nan 0.000 0.424 63 H N 0.378 119.452 119.070 0.008 0.000 2.492 63 H HA 0.341 4.896 4.556 -0.002 0.000 0.345 63 H C -0.606 174.712 175.328 -0.016 0.000 1.136 63 H CA -0.665 55.337 56.048 -0.077 0.000 1.202 63 H CB 0.894 30.522 29.762 -0.223 0.000 1.524 63 H HN 0.535 nan 8.280 nan 0.000 0.506 64 H N 0.077 119.185 119.070 0.063 0.000 2.394 64 H HA -0.143 4.412 4.556 -0.002 0.000 0.322 64 H C -0.582 174.659 175.328 -0.146 0.000 1.012 64 H CA -0.378 55.655 56.048 -0.024 0.000 1.084 64 H CB -1.102 28.662 29.762 0.003 0.000 1.597 64 H HN 0.176 nan 8.280 nan 0.000 0.375 65 V N 2.061 121.912 119.914 -0.105 0.000 2.572 65 V HA 0.038 4.157 4.120 -0.002 0.000 0.291 65 V C -1.429 174.460 176.094 -0.341 0.000 1.039 65 V CA -1.194 60.852 62.300 -0.422 0.000 1.055 65 V CB 0.772 32.434 31.823 -0.268 0.000 0.969 65 V HN 0.253 nan 8.190 nan 0.000 0.482 66 P HA -0.029 nan 4.420 nan 0.000 0.257 66 P C 0.494 177.711 177.300 -0.139 0.000 1.162 66 P CA 0.767 63.731 63.100 -0.227 0.000 0.762 66 P CB -0.004 31.581 31.700 -0.193 0.000 0.753 67 N N -0.639 118.003 118.700 -0.097 0.000 2.936 67 N HA -0.147 4.592 4.740 -0.002 0.000 0.236 67 N C -0.312 175.162 175.510 -0.059 0.000 0.930 67 N CA 0.705 53.715 53.050 -0.066 0.000 0.966 67 N CB -1.698 36.761 38.487 -0.047 0.000 1.090 67 N HN 0.213 nan 8.380 nan 0.000 0.592 68 V N 2.413 122.285 119.914 -0.070 0.000 2.498 68 V HA 0.168 4.287 4.120 -0.002 0.000 0.279 68 V C 2.133 178.203 176.094 -0.039 0.000 1.048 68 V CA -0.368 61.902 62.300 -0.050 0.000 0.967 68 V CB 1.491 33.282 31.823 -0.053 0.000 0.988 68 V HN 0.109 nan 8.190 nan 0.000 0.473 69 L N 2.420 123.628 121.223 -0.025 0.000 2.017 69 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 69 L C 1.453 178.321 176.870 -0.004 0.000 1.073 69 L CA 0.984 55.814 54.840 -0.017 0.000 0.745 69 L CB -0.323 41.732 42.059 -0.006 0.000 0.894 69 L HN 0.633 nan 8.230 nan 0.000 0.432 70 S N 0.151 115.857 115.700 0.010 0.000 2.579 70 S HA -0.029 4.440 4.470 -0.002 0.000 0.275 70 S C 1.265 175.893 174.600 0.046 0.000 1.345 70 S CA -0.361 57.855 58.200 0.027 0.000 1.031 70 S CB 1.001 64.222 63.200 0.035 0.000 0.892 70 S HN 0.358 nan 8.310 nan 0.000 0.529 71 E N 1.683 121.928 120.200 0.076 0.000 2.285 71 E HA -0.023 4.326 4.350 -0.002 0.000 0.194 71 E C 0.070 176.756 176.600 0.144 0.000 0.997 71 E CA 0.652 57.154 56.400 0.169 0.000 0.845 71 E CB 0.212 30.032 29.700 0.200 0.000 0.782 71 E HN 0.435 nan 8.360 nan 0.000 0.491 72 R N 0.242 120.766 120.500 0.040 0.000 2.771 72 R HA 0.616 4.955 4.340 -0.002 0.000 0.274 72 R C -0.909 175.360 176.300 -0.052 0.000 0.987 72 R CA -0.648 55.412 56.100 -0.066 0.000 0.908 72 R CB 2.249 32.473 30.300 -0.126 0.000 1.213 72 R HN -0.033 nan 8.270 nan 0.000 0.468 73 I N 2.818 123.338 120.570 -0.085 0.000 2.447 73 I HA 0.255 4.424 4.170 -0.002 0.000 0.287 73 I C -1.218 174.865 176.117 -0.058 0.000 1.023 73 I CA -1.024 60.251 61.300 -0.042 0.000 1.083 73 I CB 1.979 39.967 38.000 -0.020 0.000 1.245 73 I HN 0.275 nan 8.210 nan 0.000 0.434 74 L N 8.132 129.338 121.223 -0.028 0.000 2.276 74 L HA 0.467 4.806 4.340 -0.002 0.000 0.286 74 L C -0.992 175.873 176.870 -0.009 0.000 1.024 74 L CA -0.318 54.506 54.840 -0.026 0.000 0.826 74 L CB 0.802 42.853 42.059 -0.012 0.000 1.211 74 L HN 0.351 nan 8.230 nan 0.000 0.422 75 L N 6.198 127.410 121.223 -0.018 0.000 2.292 75 L HA 0.452 4.791 4.340 -0.002 0.000 0.284 75 L C -0.127 176.729 176.870 -0.023 0.000 1.065 75 L CA -0.171 54.655 54.840 -0.023 0.000 0.806 75 L CB 1.341 43.384 42.059 -0.027 0.000 1.175 75 L HN 0.485 nan 8.230 nan 0.000 0.431 76 I N 2.293 122.843 120.570 -0.033 0.000 2.436 76 I HA 0.321 4.490 4.170 -0.002 0.000 0.289 76 I C 0.749 176.832 176.117 -0.056 0.000 1.010 76 I CA -0.468 60.815 61.300 -0.028 0.000 1.098 76 I CB 1.692 39.687 38.000 -0.009 0.000 1.266 76 I HN 0.566 nan 8.210 nan 0.000 0.434 77 G N 4.289 113.069 108.800 -0.033 0.000 2.365 77 G HA2 0.261 4.220 3.960 -0.002 0.000 0.249 77 G HA3 0.261 4.220 3.960 -0.002 0.000 0.249 77 G C 0.308 175.201 174.900 -0.012 0.000 1.288 77 G CA -0.149 44.934 45.100 -0.029 0.000 0.887 77 G HN 0.832 nan 8.290 nan 0.000 0.524 78 C N 2.357 121.646 119.300 -0.017 0.000 3.125 78 C HA 0.626 5.085 4.460 -0.002 0.000 0.284 78 C C 1.738 176.867 174.990 0.232 0.000 1.386 78 C CA 0.095 59.161 59.018 0.080 0.000 1.763 78 C CB -1.310 26.426 27.740 -0.008 0.000 2.377 78 C HN 1.388 nan 8.230 nan 0.000 0.620 79 G N 2.131 111.049 108.800 0.197 0.000 2.514 79 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.265 79 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.265 79 G C -0.555 174.513 174.900 0.279 0.000 1.150 79 G CA -0.181 45.037 45.100 0.196 0.000 0.959 79 G HN 0.470 nan 8.290 nan 0.000 0.556 80 K N 1.323 121.830 120.400 0.177 0.000 2.345 80 K HA 0.439 4.758 4.320 -0.002 0.000 0.255 80 K C -0.177 176.344 176.600 -0.132 0.000 0.934 80 K CA -0.682 55.626 56.287 0.036 0.000 0.801 80 K CB 2.192 34.689 32.500 -0.005 0.000 1.137 80 K HN 0.582 nan 8.250 nan 0.000 0.424 81 E N 2.394 122.230 120.200 -0.606 0.000 2.653 81 E HA -0.183 4.166 4.350 -0.002 0.000 0.264 81 E C 0.087 176.536 176.600 -0.252 0.000 0.949 81 E CA 0.833 56.836 56.400 -0.661 0.000 0.953 81 E CB 0.189 29.406 29.700 -0.805 0.000 0.925 81 E HN 0.545 nan 8.360 nan 0.000 0.475 82 R N 1.848 122.290 120.500 -0.097 0.000 3.997 82 R HA -0.267 4.072 4.340 -0.002 0.000 0.431 82 R C 0.224 176.572 176.300 0.081 0.000 1.066 82 R CA 1.706 57.805 56.100 -0.002 0.000 1.382 82 R CB -1.064 29.026 30.300 -0.350 0.000 1.978 82 R HN 0.589 nan 8.270 nan 0.000 0.550 83 E N 0.850 121.068 120.200 0.031 0.000 2.370 83 E HA 0.112 4.461 4.350 -0.002 0.000 0.194 83 E C -0.499 176.143 176.600 0.071 0.000 1.057 83 E CA -0.201 56.222 56.400 0.038 0.000 1.011 83 E CB 0.278 29.983 29.700 0.009 0.000 1.132 83 E HN 0.018 nan 8.360 nan 0.000 0.450 84 L N 2.331 123.619 121.223 0.108 0.000 2.280 84 L HA 0.224 4.563 4.340 -0.002 0.000 0.287 84 L C -0.578 176.333 176.870 0.067 0.000 1.023 84 L CA -0.732 54.174 54.840 0.110 0.000 0.819 84 L CB 0.825 42.982 42.059 0.164 0.000 1.212 84 L HN -0.052 nan 8.230 nan 0.000 0.420 85 D N 1.967 122.400 120.400 0.056 0.000 2.332 85 D HA 0.167 4.806 4.640 -0.002 0.000 0.252 85 D C 0.833 177.166 176.300 0.055 0.000 1.050 85 D CA -0.334 53.680 54.000 0.023 0.000 0.970 85 D CB 0.588 41.394 40.800 0.009 0.000 1.141 85 D HN 0.654 nan 8.370 nan 0.000 0.485 86 E N 0.335 120.550 120.200 0.025 0.000 2.171 86 E HA -0.354 3.995 4.350 -0.002 0.000 0.197 86 E C 1.726 178.401 176.600 0.125 0.000 0.997 86 E CA 0.846 57.300 56.400 0.091 0.000 0.810 86 E CB -0.161 29.552 29.700 0.022 0.000 0.738 86 E HN 0.481 nan 8.360 nan 0.000 0.467 87 R N 1.111 121.645 120.500 0.057 0.000 2.070 87 R HA -0.166 4.173 4.340 -0.002 0.000 0.233 87 R C 2.473 178.801 176.300 0.047 0.000 1.137 87 R CA 2.236 58.355 56.100 0.032 0.000 0.945 87 R CB -0.062 30.238 30.300 -0.001 0.000 0.845 87 R HN 0.281 nan 8.270 nan 0.000 0.430 88 Q N -1.126 118.713 119.800 0.065 0.000 2.167 88 Q HA -0.214 4.125 4.340 -0.002 0.000 0.202 88 Q C 1.843 177.899 176.000 0.094 0.000 0.970 88 Q CA 1.561 57.405 55.803 0.067 0.000 0.855 88 Q CB -0.359 28.424 28.738 0.076 0.000 0.911 88 Q HN 0.427 nan 8.270 nan 0.000 0.438 89 Y N 2.136 122.443 120.300 0.012 0.000 2.128 89 Y HA -0.223 4.326 4.550 -0.001 0.000 0.284 89 Y C 1.790 177.692 175.900 0.004 0.000 1.154 89 Y CA 1.599 59.706 58.100 0.013 0.000 1.149 89 Y CB -0.001 38.460 38.460 0.001 0.000 0.976 89 Y HN -0.139 nan 8.280 nan 0.000 0.505 90 K N -0.168 120.166 120.400 -0.111 0.000 2.209 90 K HA -0.210 4.109 4.320 -0.002 0.000 0.204 90 K C 2.089 178.600 176.600 -0.148 0.000 1.048 90 K CA 1.726 57.894 56.287 -0.199 0.000 0.940 90 K CB -0.154 32.314 32.500 -0.053 0.000 0.729 90 K HN 0.536 nan 8.250 nan 0.000 0.451 91 Q N 0.122 119.875 119.800 -0.078 0.000 2.083 91 Q HA -0.088 4.251 4.340 -0.002 0.000 0.198 91 Q C 2.122 178.085 176.000 -0.061 0.000 0.969 91 Q CA 0.945 56.719 55.803 -0.049 0.000 0.838 91 Q CB 0.047 28.775 28.738 -0.016 0.000 0.900 91 Q HN 0.054 nan 8.270 nan 0.000 0.436 92 V N 1.082 120.949 119.914 -0.078 0.000 2.332 92 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 92 V C 2.065 178.100 176.094 -0.098 0.000 1.055 92 V CA 1.683 63.942 62.300 -0.068 0.000 1.038 92 V CB -0.374 31.422 31.823 -0.044 0.000 0.651 92 V HN 0.374 nan 8.190 nan 0.000 0.450 93 I N -0.651 119.800 120.570 -0.200 0.000 2.353 93 I HA -0.263 3.906 4.170 -0.002 0.000 0.248 93 I C 2.608 178.694 176.117 -0.051 0.000 1.119 93 I CA 1.589 62.798 61.300 -0.151 0.000 1.417 93 I CB -0.307 37.520 38.000 -0.289 0.000 1.078 93 I HN 0.391 nan 8.210 nan 0.000 0.421 94 Q N 1.255 121.021 119.800 -0.058 0.000 2.084 94 Q HA -0.297 4.042 4.340 -0.002 0.000 0.202 94 Q C 2.159 178.162 176.000 0.004 0.000 0.978 94 Q CA 1.855 57.651 55.803 -0.011 0.000 0.844 94 Q CB 0.049 28.778 28.738 -0.015 0.000 0.898 94 Q HN 0.156 nan 8.270 nan 0.000 0.426 95 K N -0.178 120.218 120.400 -0.007 0.000 2.057 95 K HA -0.097 4.222 4.320 -0.002 0.000 0.207 95 K C 1.906 178.513 176.600 0.012 0.000 1.049 95 K CA 2.158 58.447 56.287 0.004 0.000 0.931 95 K CB -0.582 31.918 32.500 -0.001 0.000 0.714 95 K HN 0.206 nan 8.250 nan 0.000 0.440 96 T N 1.680 116.241 114.554 0.012 0.000 2.684 96 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 96 T C 1.665 176.388 174.700 0.038 0.000 1.036 96 T CA 1.486 63.603 62.100 0.028 0.000 1.148 96 T CB -0.179 68.715 68.868 0.042 0.000 0.863 96 T HN 0.062 nan 8.240 nan 0.000 0.436 97 I N 2.175 122.775 120.570 0.050 0.000 2.142 97 I HA -0.139 4.030 4.170 -0.002 0.000 0.240 97 I C 2.276 178.418 176.117 0.041 0.000 1.078 97 I CA 1.313 62.648 61.300 0.059 0.000 1.343 97 I CB -1.335 36.716 38.000 0.086 0.000 1.046 97 I HN 0.255 nan 8.210 nan 0.000 0.405 98 N N 0.535 119.258 118.700 0.037 0.000 2.166 98 N HA -0.133 4.606 4.740 -0.002 0.000 0.186 98 N C 1.814 177.339 175.510 0.024 0.000 1.019 98 N CA 1.785 54.854 53.050 0.031 0.000 0.856 98 N CB -0.442 38.063 38.487 0.029 0.000 0.993 98 N HN 0.372 nan 8.380 nan 0.000 0.426 99 T N 2.047 116.614 114.554 0.021 0.000 2.746 99 T HA 0.009 4.358 4.350 -0.002 0.000 0.267 99 T C 2.174 176.884 174.700 0.017 0.000 1.039 99 T CA 0.548 62.659 62.100 0.018 0.000 1.142 99 T CB -0.196 68.680 68.868 0.014 0.000 0.866 99 T HN 0.143 nan 8.240 nan 0.000 0.444 100 L N 1.173 122.406 121.223 0.016 0.000 2.083 100 L HA -0.092 4.247 4.340 -0.002 0.000 0.209 100 L C 2.407 179.282 176.870 0.009 0.000 1.083 100 L CA 0.910 55.757 54.840 0.010 0.000 0.752 100 L CB -0.518 41.545 42.059 0.006 0.000 0.899 100 L HN 0.200 nan 8.230 nan 0.000 0.433 101 N N -0.309 118.398 118.700 0.012 0.000 2.520 101 N HA -0.140 4.599 4.740 -0.002 0.000 0.185 101 N C 0.921 176.437 175.510 0.011 0.000 1.068 101 N CA 0.865 53.920 53.050 0.009 0.000 0.911 101 N CB -0.121 38.374 38.487 0.014 0.000 0.961 101 N HN 0.297 nan 8.380 nan 0.000 0.446 102 D N -0.443 119.967 120.400 0.016 0.000 2.339 102 D HA 0.013 4.652 4.640 -0.002 0.000 0.217 102 D C 0.836 177.149 176.300 0.023 0.000 1.050 102 D CA 0.272 54.283 54.000 0.017 0.000 0.856 102 D CB 0.518 41.330 40.800 0.020 0.000 0.922 102 D HN 0.312 nan 8.370 nan 0.000 0.518 103 T N -4.120 110.448 114.554 0.024 0.000 2.870 103 T HA 0.546 4.895 4.350 -0.002 0.000 0.277 103 T C 1.145 175.858 174.700 0.022 0.000 1.000 103 T CA -0.629 61.492 62.100 0.035 0.000 0.982 103 T CB 1.798 70.694 68.868 0.046 0.000 1.249 103 T HN -0.155 nan 8.240 nan 0.000 0.589 104 G N 0.372 109.189 108.800 0.028 0.000 3.434 104 G HA2 0.329 4.288 3.960 -0.002 0.000 0.258 104 G HA3 0.329 4.288 3.960 -0.002 0.000 0.258 104 G C 0.172 175.079 174.900 0.012 0.000 1.128 104 G CA -0.509 44.600 45.100 0.015 0.000 0.792 104 G HN 0.690 nan 8.290 nan 0.000 0.539 105 S N 0.655 116.362 115.700 0.012 0.000 2.498 105 S HA 0.139 4.608 4.470 -0.002 0.000 0.281 105 S C 1.332 175.923 174.600 -0.015 0.000 1.265 105 S CA -0.077 58.124 58.200 0.002 0.000 1.071 105 S CB 1.263 64.462 63.200 -0.001 0.000 0.894 105 S HN 0.269 nan 8.310 nan 0.000 0.491 106 M N 1.758 121.346 119.600 -0.020 0.000 2.514 106 M HA 0.034 4.513 4.480 -0.002 0.000 0.258 106 M C 0.166 176.432 176.300 -0.057 0.000 1.119 106 M CA 0.684 55.963 55.300 -0.035 0.000 1.111 106 M CB 0.144 32.727 32.600 -0.029 0.000 1.390 106 M HN 0.728 nan 8.290 nan 0.000 0.475 107 E N -1.360 118.807 120.200 -0.056 0.000 2.429 107 E HA 0.798 5.147 4.350 -0.002 0.000 0.280 107 E C -1.480 175.080 176.600 -0.068 0.000 1.068 107 E CA -1.074 55.277 56.400 -0.082 0.000 0.837 107 E CB 1.109 30.758 29.700 -0.084 0.000 1.357 107 E HN 0.010 nan 8.360 nan 0.000 0.455 108 A N 0.122 122.886 122.820 -0.094 0.000 2.594 108 A HA 0.752 5.071 4.320 -0.002 0.000 0.291 108 A C -1.470 176.057 177.584 -0.095 0.000 1.105 108 A CA -0.788 51.209 52.037 -0.067 0.000 0.694 108 A CB 1.764 20.732 19.000 -0.053 0.000 1.291 108 A HN 0.583 nan 8.150 nan 0.000 0.410 109 V N 0.383 120.272 119.914 -0.042 0.000 2.407 109 V HA 0.456 4.575 4.120 -0.002 0.000 0.291 109 V C -0.495 175.556 176.094 -0.073 0.000 1.018 109 V CA -0.600 61.641 62.300 -0.097 0.000 0.842 109 V CB 1.043 32.855 31.823 -0.018 0.000 0.996 109 V HN 1.061 nan 8.190 nan 0.000 0.426 110 C N 5.843 125.037 119.300 -0.176 0.000 2.303 110 C HA 0.634 5.093 4.460 -0.002 0.000 0.326 110 C C 0.577 175.482 174.990 -0.142 0.000 1.285 110 C CA -0.420 58.591 59.018 -0.011 0.000 1.675 110 C CB -0.098 27.718 27.740 0.126 0.000 2.289 110 C HN 0.821 nan 8.230 nan 0.000 0.512 111 F N 5.000 125.024 119.950 0.123 0.000 2.668 111 F HA 0.290 4.816 4.527 -0.002 0.000 0.297 111 F C 1.349 177.227 175.800 0.130 0.000 1.124 111 F CA -0.018 58.054 58.000 0.120 0.000 1.353 111 F CB -0.133 38.913 39.000 0.076 0.000 0.992 111 F HN 0.535 nan 8.300 nan 0.000 0.524 112 L N -0.542 120.831 121.223 0.250 0.000 2.375 112 L HA -0.062 4.277 4.340 -0.002 0.000 0.215 112 L C 2.248 179.276 176.870 0.264 0.000 1.108 112 L CA 0.936 55.916 54.840 0.235 0.000 0.830 112 L CB -0.827 41.346 42.059 0.190 0.000 0.959 112 L HN 0.200 nan 8.230 nan 0.000 0.457 113 T N -2.602 112.073 114.554 0.201 0.000 2.897 113 T HA -0.195 4.154 4.350 -0.002 0.000 0.271 113 T C 1.480 176.229 174.700 0.081 0.000 1.084 113 T CA 1.048 63.217 62.100 0.116 0.000 1.123 113 T CB -0.203 68.658 68.868 -0.013 0.000 0.865 113 T HN 0.381 nan 8.240 nan 0.000 0.496 114 E N 0.303 120.579 120.200 0.127 0.000 2.435 114 E HA 0.207 4.556 4.350 -0.002 0.000 0.195 114 E C 0.296 176.975 176.600 0.130 0.000 1.029 114 E CA -0.287 56.187 56.400 0.122 0.000 0.865 114 E CB -0.144 29.659 29.700 0.171 0.000 0.833 114 E HN 0.525 nan 8.360 nan 0.000 0.510 115 L N 1.613 122.930 121.223 0.157 0.000 2.573 115 L HA -0.098 4.241 4.340 -0.002 0.000 0.290 115 L C 0.601 177.520 176.870 0.082 0.000 1.247 115 L CA 0.197 55.148 54.840 0.186 0.000 0.876 115 L CB 0.009 42.208 42.059 0.233 0.000 1.123 115 L HN 0.214 nan 8.230 nan 0.000 0.505 116 H N 2.548 121.661 119.070 0.071 0.000 2.819 116 H HA 0.361 4.916 4.556 -0.001 0.000 0.303 116 H C -0.999 174.306 175.328 -0.038 0.000 1.058 116 H CA -0.301 55.750 56.048 0.005 0.000 1.471 116 H CB 0.664 30.430 29.762 0.006 0.000 1.480 116 H HN 0.207 nan 8.280 nan 0.000 0.517 117 V N 6.725 126.308 119.914 -0.552 0.000 2.443 117 V HA 0.141 4.260 4.120 -0.002 0.000 0.293 117 V C -0.195 175.644 176.094 -0.426 0.000 1.021 117 V CA -1.195 60.862 62.300 -0.406 0.000 0.848 117 V CB 1.374 32.891 31.823 -0.510 0.000 0.998 117 V HN 0.855 nan 8.190 nan 0.000 0.424 118 K N 3.418 123.680 120.400 -0.230 0.000 2.476 118 K HA 0.084 4.403 4.320 -0.002 0.000 0.273 118 K C 1.384 177.905 176.600 -0.131 0.000 1.056 118 K CA 1.127 57.342 56.287 -0.122 0.000 1.150 118 K CB -0.093 32.392 32.500 -0.026 0.000 0.838 118 K HN 1.204 nan 8.250 nan 0.000 0.486 119 G N 2.811 111.547 108.800 -0.106 0.000 2.200 119 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.268 119 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.268 119 G C -0.225 174.624 174.900 -0.085 0.000 0.986 119 G CA 0.247 45.300 45.100 -0.079 0.000 0.677 119 G HN 0.491 nan 8.290 nan 0.000 0.532 120 R N 0.467 120.897 120.500 -0.117 0.000 2.393 120 R HA 0.378 4.717 4.340 -0.002 0.000 0.315 120 R C 0.457 176.760 176.300 0.004 0.000 0.952 120 R CA -0.535 55.544 56.100 -0.034 0.000 0.842 120 R CB 1.155 31.401 30.300 -0.090 0.000 1.163 120 R HN 0.527 nan 8.270 nan 0.000 0.450 121 N N 1.185 119.985 118.700 0.167 0.000 2.366 121 N HA -0.011 4.728 4.740 -0.002 0.000 0.277 121 N C 0.757 176.323 175.510 0.093 0.000 1.275 121 N CA -0.431 52.689 53.050 0.116 0.000 0.964 121 N CB 0.301 38.880 38.487 0.153 0.000 1.167 121 N HN 0.484 nan 8.380 nan 0.000 0.568 122 N N -0.846 117.892 118.700 0.063 0.000 2.061 122 N HA -0.291 4.448 4.740 -0.002 0.000 0.193 122 N C 1.505 177.029 175.510 0.024 0.000 1.030 122 N CA 1.414 54.483 53.050 0.032 0.000 0.856 122 N CB -0.333 38.177 38.487 0.038 0.000 1.023 122 N HN 0.634 nan 8.380 nan 0.000 0.424 123 Y N 0.190 120.442 120.300 -0.080 0.000 2.097 123 Y HA -0.223 4.326 4.550 -0.002 0.000 0.282 123 Y C 2.066 177.854 175.900 -0.186 0.000 1.152 123 Y CA 2.150 60.146 58.100 -0.173 0.000 1.136 123 Y CB -0.933 37.377 38.460 -0.249 0.000 0.975 123 Y HN 0.152 nan 8.280 nan 0.000 0.498 124 W N 1.079 122.411 121.300 0.053 0.000 2.363 124 W HA -0.163 4.496 4.660 -0.002 0.000 0.296 124 W C 2.411 178.834 176.519 -0.161 0.000 1.212 124 W CA 1.561 58.864 57.345 -0.071 0.000 1.260 124 W CB -0.126 29.366 29.460 0.054 0.000 1.131 124 W HN -0.025 nan 8.180 nan 0.000 0.530 125 K N -0.285 120.138 120.400 0.038 0.000 2.057 125 K HA -0.138 4.181 4.320 -0.002 0.000 0.206 125 K C 1.760 178.311 176.600 -0.082 0.000 1.050 125 K CA 1.514 57.762 56.287 -0.065 0.000 0.935 125 K CB -0.763 31.613 32.500 -0.207 0.000 0.715 125 K HN 0.060 nan 8.250 nan 0.000 0.439 126 V N 1.458 121.240 119.914 -0.220 0.000 2.379 126 V HA -0.197 3.922 4.120 -0.002 0.000 0.245 126 V C 2.449 178.289 176.094 -0.423 0.000 1.044 126 V CA 1.547 63.604 62.300 -0.405 0.000 1.036 126 V CB -0.449 31.192 31.823 -0.303 0.000 0.664 126 V HN 0.306 nan 8.190 nan 0.000 0.453 127 R N -0.072 120.188 120.500 -0.400 0.000 2.073 127 R HA -0.208 4.131 4.340 -0.002 0.000 0.234 127 R C 2.345 178.534 176.300 -0.186 0.000 1.134 127 R CA 1.892 57.771 56.100 -0.369 0.000 0.952 127 R CB -0.226 29.745 30.300 -0.549 0.000 0.850 127 R HN 0.563 nan 8.270 nan 0.000 0.433 128 Q N -0.384 119.386 119.800 -0.051 0.000 2.124 128 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 128 Q C 2.110 178.059 176.000 -0.085 0.000 0.977 128 Q CA 1.592 57.410 55.803 0.026 0.000 0.850 128 Q CB -0.076 28.771 28.738 0.183 0.000 0.901 128 Q HN 0.477 nan 8.270 nan 0.000 0.429 129 A N 0.093 122.800 122.820 -0.188 0.000 1.933 129 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 129 A C 2.254 179.665 177.584 -0.288 0.000 1.175 129 A CA 1.183 53.022 52.037 -0.330 0.000 0.628 129 A CB -0.450 18.140 19.000 -0.683 0.000 0.814 129 A HN 0.212 nan 8.150 nan 0.000 0.444 130 V N -0.101 119.577 119.914 -0.393 0.000 2.323 130 V HA -0.214 3.905 4.120 -0.002 0.000 0.244 130 V C 2.370 178.301 176.094 -0.271 0.000 1.041 130 V CA 2.093 64.077 62.300 -0.527 0.000 1.025 130 V CB -0.758 30.721 31.823 -0.573 0.000 0.656 130 V HN 0.621 nan 8.190 nan 0.000 0.451 131 E N -0.078 120.026 120.200 -0.161 0.000 2.077 131 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 131 E C 2.291 178.876 176.600 -0.026 0.000 0.989 131 E CA 1.815 58.178 56.400 -0.063 0.000 0.800 131 E CB -0.244 29.437 29.700 -0.031 0.000 0.746 131 E HN 0.552 nan 8.360 nan 0.000 0.452 132 T N 0.746 115.274 114.554 -0.043 0.000 2.777 132 T HA -0.112 4.237 4.350 -0.002 0.000 0.266 132 T C 1.988 176.704 174.700 0.027 0.000 1.040 132 T CA 1.150 63.238 62.100 -0.021 0.000 1.141 132 T CB -0.180 68.648 68.868 -0.067 0.000 0.868 132 T HN 0.235 nan 8.240 nan 0.000 0.444 133 A N 1.717 124.569 122.820 0.052 0.000 1.933 133 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 133 A C 2.314 180.012 177.584 0.190 0.000 1.175 133 A CA 1.235 53.369 52.037 0.162 0.000 0.628 133 A CB -0.294 18.901 19.000 0.326 0.000 0.814 133 A HN 0.186 nan 8.150 nan 0.000 0.444 134 K N -0.309 120.192 120.400 0.168 0.000 2.057 134 K HA -0.144 4.175 4.320 -0.002 0.000 0.206 134 K C 1.942 178.642 176.600 0.166 0.000 1.050 134 K CA 1.629 58.028 56.287 0.187 0.000 0.935 134 K CB -0.373 32.220 32.500 0.154 0.000 0.715 134 K HN 0.616 nan 8.250 nan 0.000 0.439 135 E N 0.519 120.790 120.200 0.118 0.000 2.058 135 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 135 E C 1.682 178.368 176.600 0.143 0.000 0.997 135 E CA 2.020 58.484 56.400 0.107 0.000 0.801 135 E CB -0.205 29.523 29.700 0.047 0.000 0.746 135 E HN 0.186 nan 8.360 nan 0.000 0.450 136 T N 0.619 115.243 114.554 0.117 0.000 2.788 136 T HA -0.101 4.248 4.350 -0.002 0.000 0.268 136 T C 1.595 176.371 174.700 0.127 0.000 1.044 136 T CA 1.262 63.427 62.100 0.108 0.000 1.139 136 T CB -0.161 68.757 68.868 0.085 0.000 0.867 136 T HN 0.167 nan 8.240 nan 0.000 0.454 137 L N -0.478 120.831 121.223 0.142 0.000 2.478 137 L HA 0.178 4.517 4.340 -0.002 0.000 0.223 137 L C 0.918 177.865 176.870 0.129 0.000 1.140 137 L CA -0.134 54.778 54.840 0.119 0.000 0.842 137 L CB -0.481 41.644 42.059 0.111 0.000 0.953 137 L HN 0.281 nan 8.230 nan 0.000 0.452 138 Y N 1.767 122.113 120.300 0.077 0.000 2.702 138 Y HA 0.074 4.623 4.550 -0.002 0.000 0.336 138 Y C 0.665 176.622 175.900 0.094 0.000 1.235 138 Y CA 0.102 58.255 58.100 0.090 0.000 1.492 138 Y CB 0.584 39.099 38.460 0.092 0.000 1.308 138 Y HN 0.111 nan 8.280 nan 0.000 0.589 139 S N 5.341 120.595 115.700 -0.744 0.000 2.547 139 S HA 0.489 4.958 4.470 -0.002 0.000 0.270 139 S C -1.634 172.668 174.600 -0.497 0.000 1.150 139 S CA -0.954 57.016 58.200 -0.383 0.000 0.850 139 S CB 1.099 64.206 63.200 -0.156 0.000 1.118 139 S HN 0.639 nan 8.310 nan 0.000 0.461 140 F N 2.208 122.000 119.950 -0.263 0.000 2.660 140 F HA 0.492 5.018 4.527 -0.002 0.000 0.352 140 F C -0.342 175.419 175.800 -0.065 0.000 1.257 140 F CA -0.810 57.106 58.000 -0.141 0.000 1.200 140 F CB 0.953 39.987 39.000 0.058 0.000 1.473 140 F HN 0.696 nan 8.300 nan 0.000 0.561 141 D N 2.146 122.375 120.400 -0.285 0.000 2.395 141 D HA -0.050 4.589 4.640 -0.002 0.000 0.213 141 D C 1.884 177.995 176.300 -0.314 0.000 1.110 141 D CA 0.287 54.151 54.000 -0.226 0.000 0.835 141 D CB 0.332 41.053 40.800 -0.133 0.000 0.965 141 D HN 0.555 nan 8.370 nan 0.000 0.505 142 Q N 0.375 119.855 119.800 -0.533 0.000 2.234 142 Q HA -0.120 4.219 4.340 -0.002 0.000 0.206 142 Q C 1.590 177.417 176.000 -0.287 0.000 0.980 142 Q CA 0.924 56.483 55.803 -0.408 0.000 0.869 142 Q CB -0.392 28.063 28.738 -0.471 0.000 0.912 142 Q HN 0.376 nan 8.270 nan 0.000 0.436 143 L N -0.029 121.021 121.223 -0.288 0.000 2.667 143 L HA 0.281 4.620 4.340 -0.002 0.000 0.232 143 L C 0.295 177.118 176.870 -0.078 0.000 1.138 143 L CA -0.210 54.550 54.840 -0.133 0.000 0.921 143 L CB 0.246 42.267 42.059 -0.063 0.000 1.180 143 L HN -0.046 nan 8.230 nan 0.000 0.487 144 K N 0.120 120.467 120.400 -0.088 0.000 2.118 144 K HA 0.243 4.562 4.320 -0.002 0.000 0.267 144 K C 1.144 177.714 176.600 -0.050 0.000 0.991 144 K CA -0.009 56.248 56.287 -0.050 0.000 0.916 144 K CB 1.611 34.087 32.500 -0.041 0.000 1.041 144 K HN -0.048 nan 8.250 nan 0.000 0.455 145 T N -2.226 112.307 114.554 -0.034 0.000 3.014 145 T HA 0.042 4.391 4.350 -0.002 0.000 0.250 145 T C 0.902 175.586 174.700 -0.027 0.000 1.060 145 T CA -0.038 62.043 62.100 -0.032 0.000 1.040 145 T CB 0.034 68.886 68.868 -0.026 0.000 0.971 145 T HN 0.342 nan 8.240 nan 0.000 0.497 146 N N 2.869 121.556 118.700 -0.023 0.000 2.075 146 N HA 0.048 4.787 4.740 -0.002 0.000 0.192 146 N C -0.068 175.428 175.510 -0.023 0.000 1.081 146 N CA 0.634 53.673 53.050 -0.019 0.000 0.985 146 N CB -0.520 37.960 38.487 -0.013 0.000 1.154 146 N HN 0.693 nan 8.380 nan 0.000 0.484 147 K N 0.190 120.578 120.400 -0.021 0.000 6.987 147 K HA -0.167 4.152 4.320 -0.002 0.000 0.613 147 K C -0.451 176.133 176.600 -0.026 0.000 2.559 147 K CA 0.967 57.239 56.287 -0.025 0.000 1.952 147 K CB -0.964 31.514 32.500 -0.036 0.000 1.920 147 K HN 0.514 nan 8.250 nan 0.000 0.278 148 S N 1.771 117.457 115.700 -0.023 0.000 2.741 148 S HA 0.198 4.667 4.470 -0.002 0.000 0.247 148 S C -0.589 173.997 174.600 -0.024 0.000 1.050 148 S CA 0.027 58.214 58.200 -0.022 0.000 1.025 148 S CB -0.421 62.769 63.200 -0.017 0.000 0.897 148 S HN 1.093 nan 8.310 nan 0.000 0.508 149 E N -0.791 119.391 120.200 -0.029 0.000 7.825 149 E HA -0.140 4.209 4.350 -0.002 0.000 0.465 149 E C -2.877 173.709 176.600 -0.024 0.000 0.585 149 E CA -0.436 55.944 56.400 -0.032 0.000 1.026 149 E CB -2.425 27.255 29.700 -0.033 0.000 0.978 149 E HN 0.333 nan 8.360 nan 0.000 0.265 150 P HA -0.008 nan 4.420 nan 0.000 0.270 150 P C -0.486 176.807 177.300 -0.012 0.000 1.227 150 P CA -0.334 62.757 63.100 -0.014 0.000 0.788 150 P CB 0.467 32.160 31.700 -0.012 0.000 0.926 151 R N 2.852 123.349 120.500 -0.006 0.000 2.408 151 R HA 0.131 4.470 4.340 -0.002 0.000 0.308 151 R C -0.737 175.560 176.300 -0.006 0.000 1.210 151 R CA -0.226 55.870 56.100 -0.006 0.000 1.115 151 R CB -0.091 30.207 30.300 -0.003 0.000 1.127 151 R HN 0.327 nan 8.270 nan 0.000 0.523 152 R N 4.954 125.448 120.500 -0.011 0.000 2.396 152 R HA 0.271 4.610 4.340 -0.002 0.000 0.292 152 R C -2.021 174.267 176.300 -0.021 0.000 1.240 152 R CA -2.073 54.019 56.100 -0.013 0.000 1.270 152 R CB 1.247 31.538 30.300 -0.015 0.000 1.108 152 R HN 0.426 nan 8.270 nan 0.000 0.573 153 P HA 0.012 nan 4.420 nan 0.000 0.234 153 P C 0.257 177.536 177.300 -0.036 0.000 1.175 153 P CA -0.109 62.978 63.100 -0.023 0.000 0.801 153 P CB 0.404 32.096 31.700 -0.014 0.000 0.891 154 L N 1.414 122.613 121.223 -0.040 0.000 2.485 154 L HA 0.104 4.443 4.340 -0.002 0.000 0.279 154 L C 1.126 177.939 176.870 -0.094 0.000 1.124 154 L CA 0.554 55.356 54.840 -0.063 0.000 0.888 154 L CB -0.207 41.819 42.059 -0.055 0.000 1.217 154 L HN -0.129 nan 8.230 nan 0.000 0.464 155 R N 3.142 123.576 120.500 -0.110 0.000 2.225 155 R HA 0.219 4.558 4.340 -0.002 0.000 0.194 155 R C -0.142 176.032 176.300 -0.210 0.000 0.957 155 R CA 0.198 56.217 56.100 -0.135 0.000 1.042 155 R CB 0.435 30.677 30.300 -0.096 0.000 1.004 155 R HN 0.482 nan 8.270 nan 0.000 0.509 156 K N 0.729 120.993 120.400 -0.226 0.000 2.469 156 K HA 0.428 4.747 4.320 -0.002 0.000 0.254 156 K C -1.328 175.075 176.600 -0.327 0.000 0.939 156 K CA -0.590 55.517 56.287 -0.300 0.000 0.812 156 K CB 2.864 35.245 32.500 -0.199 0.000 1.301 156 K HN -0.172 nan 8.250 nan 0.000 0.433 157 M N 2.016 121.342 119.600 -0.456 0.000 2.327 157 M HA 0.412 4.891 4.480 -0.002 0.000 0.298 157 M C -1.870 174.162 176.300 -0.448 0.000 1.065 157 M CA -0.690 54.347 55.300 -0.439 0.000 0.916 157 M CB 1.937 34.246 32.600 -0.485 0.000 1.630 157 M HN 0.373 nan 8.290 nan 0.000 0.442 158 V N 5.578 125.258 119.914 -0.390 0.000 2.384 158 V HA 0.509 4.628 4.120 -0.002 0.000 0.287 158 V C -0.969 174.908 176.094 -0.361 0.000 1.020 158 V CA -0.410 61.711 62.300 -0.299 0.000 0.850 158 V CB 1.206 32.925 31.823 -0.172 0.000 0.987 158 V HN 0.711 nan 8.190 nan 0.000 0.436 159 F N 3.032 122.962 119.950 -0.033 0.000 2.404 159 F HA 0.439 4.965 4.527 -0.001 0.000 0.339 159 F C 0.540 176.247 175.800 -0.156 0.000 1.105 159 F CA -0.673 57.277 58.000 -0.084 0.000 1.087 159 F CB 1.023 40.010 39.000 -0.021 0.000 1.143 159 F HN 0.446 nan 8.300 nan 0.000 0.491 160 N N 1.561 120.208 118.700 -0.089 0.000 2.498 160 N HA 0.552 5.291 4.740 -0.002 0.000 0.287 160 N C -1.368 174.138 175.510 -0.008 0.000 1.097 160 N CA -0.438 52.510 53.050 -0.170 0.000 0.973 160 N CB 1.183 39.350 38.487 -0.533 0.000 1.153 160 N HN 0.424 nan 8.380 nan 0.000 0.472 161 V N 2.066 121.994 119.914 0.024 0.000 2.628 161 V HA 0.591 4.710 4.120 -0.002 0.000 0.306 161 V C -1.971 174.163 176.094 0.067 0.000 1.045 161 V CA -1.874 60.455 62.300 0.049 0.000 0.905 161 V CB 1.744 33.593 31.823 0.042 0.000 0.997 161 V HN 0.576 nan 8.190 nan 0.000 0.436 162 P HA -0.132 nan 4.420 nan 0.000 0.217 162 P C 0.688 178.032 177.300 0.074 0.000 1.162 162 P CA 2.614 65.766 63.100 0.086 0.000 0.901 162 P CB -0.041 31.705 31.700 0.076 0.000 0.793 163 T N -6.149 108.440 114.554 0.058 0.000 2.778 163 T HA 0.400 4.749 4.350 -0.002 0.000 0.293 163 T C 0.766 175.491 174.700 0.042 0.000 1.144 163 T CA -1.004 61.126 62.100 0.049 0.000 1.010 163 T CB 1.398 70.291 68.868 0.042 0.000 1.325 163 T HN -0.146 nan 8.240 nan 0.000 0.515 164 R N -0.097 120.425 120.500 0.036 0.000 2.285 164 R HA 0.058 4.397 4.340 -0.002 0.000 0.213 164 R C 2.184 178.501 176.300 0.027 0.000 1.068 164 R CA 0.669 56.787 56.100 0.030 0.000 1.004 164 R CB -0.205 30.111 30.300 0.027 0.000 0.873 164 R HN 0.576 nan 8.270 nan 0.000 0.467 165 R N 0.667 121.183 120.500 0.027 0.000 2.235 165 R HA -0.076 4.263 4.340 -0.002 0.000 0.213 165 R C 1.093 177.408 176.300 0.025 0.000 1.059 165 R CA 0.869 56.982 56.100 0.023 0.000 0.997 165 R CB 0.035 30.348 30.300 0.021 0.000 0.884 165 R HN 0.138 nan 8.270 nan 0.000 0.462 166 E N 0.416 120.635 120.200 0.031 0.000 2.489 166 E HA 0.055 4.404 4.350 -0.002 0.000 0.193 166 E C 1.366 177.986 176.600 0.034 0.000 1.057 166 E CA 0.138 56.559 56.400 0.034 0.000 0.866 166 E CB 0.170 29.892 29.700 0.038 0.000 0.916 166 E HN 0.239 nan 8.360 nan 0.000 0.500 167 L N -0.184 121.057 121.223 0.030 0.000 2.093 167 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 167 L C 2.103 178.988 176.870 0.025 0.000 1.085 167 L CA 1.220 56.077 54.840 0.028 0.000 0.755 167 L CB -0.388 41.686 42.059 0.025 0.000 0.904 167 L HN 0.159 nan 8.230 nan 0.000 0.435 168 T N -0.766 113.803 114.554 0.025 0.000 2.737 168 T HA -0.154 4.195 4.350 -0.002 0.000 0.265 168 T C 2.139 176.861 174.700 0.037 0.000 1.038 168 T CA 1.680 63.794 62.100 0.024 0.000 1.144 168 T CB -0.117 68.764 68.868 0.021 0.000 0.866 168 T HN 0.537 nan 8.240 nan 0.000 0.434 169 S N 1.079 116.812 115.700 0.055 0.000 2.383 169 S HA 0.005 4.474 4.470 -0.002 0.000 0.227 169 S C 2.404 177.068 174.600 0.107 0.000 1.026 169 S CA 1.302 59.571 58.200 0.114 0.000 0.981 169 S CB -1.053 62.215 63.200 0.113 0.000 0.818 169 S HN 0.491 nan 8.310 nan 0.000 0.472 170 G N 1.442 110.269 108.800 0.044 0.000 2.442 170 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.219 170 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.219 170 G C 1.373 176.260 174.900 -0.022 0.000 1.141 170 G CA 0.845 45.946 45.100 0.001 0.000 0.763 170 G HN 0.668 nan 8.290 nan 0.000 0.554 171 E N -0.259 119.935 120.200 -0.010 0.000 2.152 171 E HA 0.027 4.376 4.350 -0.002 0.000 0.192 171 E C 2.684 179.225 176.600 -0.099 0.000 0.983 171 E CA 0.210 56.592 56.400 -0.029 0.000 0.818 171 E CB -0.025 29.667 29.700 -0.013 0.000 0.758 171 E HN 0.297 nan 8.360 nan 0.000 0.467 172 R N 0.340 120.766 120.500 -0.124 0.000 2.090 172 R HA -0.001 4.338 4.340 -0.002 0.000 0.228 172 R C 2.334 178.367 176.300 -0.445 0.000 1.110 172 R CA 0.908 56.807 56.100 -0.334 0.000 0.973 172 R CB -0.159 29.967 30.300 -0.290 0.000 0.869 172 R HN 0.093 nan 8.270 nan 0.000 0.440 173 A N 1.126 123.789 122.820 -0.262 0.000 1.940 173 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 173 A C 2.069 179.448 177.584 -0.342 0.000 1.176 173 A CA 1.314 53.032 52.037 -0.533 0.000 0.631 173 A CB -0.439 18.209 19.000 -0.586 0.000 0.814 173 A HN 0.203 nan 8.150 nan 0.000 0.446 174 I N -0.975 119.472 120.570 -0.204 0.000 2.233 174 I HA -0.265 3.904 4.170 -0.002 0.000 0.243 174 I C 2.798 178.867 176.117 -0.080 0.000 1.093 174 I CA 1.615 62.850 61.300 -0.109 0.000 1.380 174 I CB -0.310 37.695 38.000 0.008 0.000 1.067 174 I HN 0.527 nan 8.210 nan 0.000 0.413 175 Q N 0.618 120.352 119.800 -0.111 0.000 2.030 175 Q HA -0.264 4.075 4.340 -0.002 0.000 0.204 175 Q C 2.180 178.184 176.000 0.007 0.000 0.986 175 Q CA 2.035 57.799 55.803 -0.065 0.000 0.843 175 Q CB -0.172 28.495 28.738 -0.119 0.000 0.904 175 Q HN 0.615 nan 8.270 nan 0.000 0.420 176 H N -1.427 117.557 119.070 -0.145 0.000 2.293 176 H HA -0.091 4.464 4.556 -0.002 0.000 0.300 176 H C 2.052 177.305 175.328 -0.125 0.000 1.082 176 H CA 0.455 56.409 56.048 -0.157 0.000 1.308 176 H CB -0.229 29.410 29.762 -0.205 0.000 1.375 176 H HN 0.500 nan 8.280 nan 0.000 0.495 177 G N 0.922 109.708 108.800 -0.023 0.000 2.469 177 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.219 177 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.219 177 G C 1.698 176.575 174.900 -0.039 0.000 1.150 177 G CA 0.839 45.894 45.100 -0.075 0.000 0.763 177 G HN 0.201 nan 8.290 nan 0.000 0.561 178 L N 0.440 121.654 121.223 -0.015 0.000 2.056 178 L HA -0.007 4.332 4.340 -0.002 0.000 0.207 178 L C 3.425 180.321 176.870 0.043 0.000 1.078 178 L CA 0.981 55.844 54.840 0.039 0.000 0.749 178 L CB -0.409 41.696 42.059 0.077 0.000 0.901 178 L HN 0.312 nan 8.230 nan 0.000 0.433 179 A N 0.232 123.067 122.820 0.026 0.000 1.902 179 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 179 A C 2.201 179.783 177.584 -0.003 0.000 1.181 179 A CA 1.487 53.527 52.037 0.006 0.000 0.623 179 A CB -0.625 18.359 19.000 -0.026 0.000 0.818 179 A HN 0.339 nan 8.150 nan 0.000 0.443 180 I N -0.303 120.264 120.570 -0.004 0.000 2.202 180 I HA -0.256 3.913 4.170 -0.002 0.000 0.242 180 I C 2.951 179.081 176.117 0.022 0.000 1.091 180 I CA 1.045 62.345 61.300 0.000 0.000 1.368 180 I CB -0.294 37.709 38.000 0.005 0.000 1.058 180 I HN 0.345 nan 8.210 nan 0.000 0.410 181 A N 0.587 123.425 122.820 0.029 0.000 1.972 181 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 181 A C 2.470 180.102 177.584 0.080 0.000 1.169 181 A CA 1.840 53.907 52.037 0.051 0.000 0.635 181 A CB -0.709 18.325 19.000 0.055 0.000 0.810 181 A HN 0.450 nan 8.150 nan 0.000 0.446 182 A N -0.653 122.215 122.820 0.080 0.000 1.968 182 A HA 0.244 4.563 4.320 -0.002 0.000 0.217 182 A C 2.332 179.978 177.584 0.104 0.000 1.169 182 A CA 1.575 53.676 52.037 0.106 0.000 0.638 182 A CB -1.128 17.933 19.000 0.101 0.000 0.812 182 A HN 0.642 nan 8.150 nan 0.000 0.446 183 G N 0.258 109.095 108.800 0.062 0.000 2.404 183 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.215 183 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.215 183 G C 1.522 176.472 174.900 0.084 0.000 1.174 183 G CA 1.092 46.226 45.100 0.057 0.000 0.780 183 G HN 0.448 nan 8.290 nan 0.000 0.537 184 I N 0.589 121.193 120.570 0.058 0.000 2.163 184 I HA -0.197 3.972 4.170 -0.002 0.000 0.243 184 I C 2.727 178.868 176.117 0.040 0.000 1.085 184 I CA 1.654 62.975 61.300 0.035 0.000 1.347 184 I CB -0.204 37.802 38.000 0.011 0.000 1.044 184 I HN 0.186 nan 8.210 nan 0.000 0.408 185 K N 1.349 121.805 120.400 0.093 0.000 2.063 185 K HA -0.215 4.104 4.320 -0.002 0.000 0.208 185 K C 2.197 178.926 176.600 0.216 0.000 1.048 185 K CA 1.629 58.020 56.287 0.173 0.000 0.928 185 K CB -0.129 32.531 32.500 0.266 0.000 0.713 185 K HN 0.295 nan 8.250 nan 0.000 0.442 186 A N 1.096 124.046 122.820 0.216 0.000 1.877 186 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 186 A C 2.358 180.066 177.584 0.207 0.000 1.186 186 A CA 1.909 54.101 52.037 0.258 0.000 0.620 186 A CB -0.901 18.335 19.000 0.394 0.000 0.822 186 A HN 0.510 nan 8.150 nan 0.000 0.443 187 A N 0.163 123.091 122.820 0.180 0.000 1.865 187 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 187 A C 2.113 179.746 177.584 0.082 0.000 1.191 187 A CA 1.910 54.026 52.037 0.132 0.000 0.623 187 A CB -0.534 18.524 19.000 0.097 0.000 0.826 187 A HN 0.553 nan 8.150 nan 0.000 0.444 188 K N -0.517 119.900 120.400 0.028 0.000 2.063 188 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 188 K C 1.569 178.212 176.600 0.071 0.000 1.048 188 K CA 1.504 57.762 56.287 -0.047 0.000 0.928 188 K CB -0.397 31.899 32.500 -0.340 0.000 0.713 188 K HN 0.406 nan 8.250 nan 0.000 0.442 189 D N 1.187 121.721 120.400 0.223 0.000 2.117 189 D HA -0.119 4.520 4.640 -0.002 0.000 0.197 189 D C 2.014 178.431 176.300 0.195 0.000 0.987 189 D CA 0.999 55.201 54.000 0.337 0.000 0.829 189 D CB -0.213 40.818 40.800 0.385 0.000 0.961 189 D HN 0.122 nan 8.370 nan 0.000 0.460 190 L N 0.198 121.502 121.223 0.135 0.000 2.093 190 L HA -0.016 4.323 4.340 -0.002 0.000 0.208 190 L C 2.554 179.452 176.870 0.046 0.000 1.085 190 L CA 1.269 56.167 54.840 0.097 0.000 0.755 190 L CB -0.649 41.442 42.059 0.052 0.000 0.904 190 L HN 0.076 nan 8.230 nan 0.000 0.435 191 G N -0.073 108.767 108.800 0.066 0.000 2.402 191 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.216 191 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.216 191 G C 1.363 176.287 174.900 0.041 0.000 1.162 191 G CA 0.483 45.660 45.100 0.129 0.000 0.777 191 G HN 0.307 nan 8.290 nan 0.000 0.539 192 N N 0.211 118.861 118.700 -0.084 0.000 2.381 192 N HA 0.007 4.746 4.740 -0.002 0.000 0.182 192 N C 1.111 176.296 175.510 -0.542 0.000 1.025 192 N CA 0.355 53.147 53.050 -0.429 0.000 0.888 192 N CB -0.149 37.757 38.487 -0.967 0.000 0.965 192 N HN 0.194 nan 8.380 nan 0.000 0.438 193 M N 1.849 121.282 119.600 -0.278 0.000 2.249 193 M HA 0.120 4.599 4.480 -0.002 0.000 0.340 193 M C -2.076 174.124 176.300 -0.167 0.000 1.166 193 M CA -1.550 53.712 55.300 -0.063 0.000 1.115 193 M CB -0.185 32.386 32.600 -0.048 0.000 1.606 193 M HN -0.149 nan 8.290 nan 0.000 0.448 194 P HA 0.161 nan 4.420 nan 0.000 0.271 194 P C -2.151 175.045 177.300 -0.173 0.000 1.218 194 P CA -1.054 61.950 63.100 -0.160 0.000 0.780 194 P CB -0.284 31.346 31.700 -0.117 0.000 0.901 195 P HA -0.121 nan 4.420 nan 0.000 0.230 195 P C 1.102 178.318 177.300 -0.139 0.000 1.158 195 P CA 1.042 64.068 63.100 -0.124 0.000 0.769 195 P CB -0.151 31.472 31.700 -0.130 0.000 0.807 196 N N -0.374 118.229 118.700 -0.162 0.000 2.270 196 N HA -0.063 4.676 4.740 -0.002 0.000 0.181 196 N C 1.332 176.765 175.510 -0.129 0.000 1.016 196 N CA 1.331 54.297 53.050 -0.140 0.000 0.870 196 N CB -0.315 38.090 38.487 -0.137 0.000 0.979 196 N HN 0.143 nan 8.380 nan 0.000 0.431 197 I N -1.801 118.661 120.570 -0.180 0.000 4.033 197 I HA 0.149 4.318 4.170 -0.002 0.000 0.296 197 I C 0.207 176.063 176.117 -0.435 0.000 1.210 197 I CA -0.095 61.051 61.300 -0.257 0.000 1.341 197 I CB 0.478 38.305 38.000 -0.289 0.000 1.369 197 I HN 0.028 nan 8.210 nan 0.000 0.453 198 C N 4.236 123.269 119.300 -0.446 0.000 2.210 198 C HA 0.319 4.778 4.460 -0.002 0.000 0.377 198 C C 0.385 175.328 174.990 -0.079 0.000 1.037 198 C CA -0.657 58.124 59.018 -0.396 0.000 1.405 198 C CB -2.527 25.038 27.740 -0.291 0.000 1.802 198 C HN 0.408 nan 8.230 nan 0.000 0.495 199 N N 3.311 122.028 118.700 0.029 0.000 2.813 199 N HA 0.620 5.359 4.740 -0.002 0.000 0.320 199 N C 0.887 176.468 175.510 0.118 0.000 1.315 199 N CA -0.187 52.902 53.050 0.065 0.000 0.871 199 N CB 0.311 38.827 38.487 0.049 0.000 1.241 199 N HN 0.281 nan 8.380 nan 0.000 0.602 200 A N -0.406 122.471 122.820 0.095 0.000 1.908 200 A HA -0.019 4.300 4.320 -0.002 0.000 0.218 200 A C 2.113 179.754 177.584 0.095 0.000 1.181 200 A CA 2.402 54.497 52.037 0.096 0.000 0.627 200 A CB -1.647 17.406 19.000 0.088 0.000 0.818 200 A HN 0.806 nan 8.150 nan 0.000 0.445 201 A N -1.591 121.283 122.820 0.090 0.000 1.908 201 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 201 A C 2.162 179.803 177.584 0.096 0.000 1.181 201 A CA 1.741 53.825 52.037 0.078 0.000 0.627 201 A CB -0.862 18.180 19.000 0.070 0.000 0.818 201 A HN 0.737 nan 8.150 nan 0.000 0.445 202 Y N 0.368 120.672 120.300 0.007 0.000 2.181 202 Y HA -0.149 4.400 4.550 -0.002 0.000 0.288 202 Y C 1.982 177.875 175.900 -0.012 0.000 1.146 202 Y CA 1.845 59.944 58.100 -0.003 0.000 1.164 202 Y CB -0.206 38.250 38.460 -0.007 0.000 0.982 202 Y HN 0.223 nan 8.280 nan 0.000 0.515 203 L N -0.699 120.596 121.223 0.119 0.000 2.141 203 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 203 L C 2.722 179.586 176.870 -0.010 0.000 1.094 203 L CA 0.986 55.843 54.840 0.027 0.000 0.763 203 L CB -0.854 41.255 42.059 0.084 0.000 0.908 203 L HN 0.328 nan 8.230 nan 0.000 0.437 204 A N -0.895 121.934 122.820 0.016 0.000 1.898 204 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 204 A C 2.543 180.119 177.584 -0.014 0.000 1.181 204 A CA 1.959 54.008 52.037 0.021 0.000 0.620 204 A CB -0.663 18.354 19.000 0.028 0.000 0.819 204 A HN 0.351 nan 8.150 nan 0.000 0.442 205 S N -0.999 114.658 115.700 -0.073 0.000 2.368 205 S HA -0.198 4.271 4.470 -0.002 0.000 0.225 205 S C 2.171 176.693 174.600 -0.130 0.000 1.030 205 S CA 1.631 59.764 58.200 -0.112 0.000 0.999 205 S CB -0.358 62.737 63.200 -0.175 0.000 0.844 205 S HN 0.579 nan 8.310 nan 0.000 0.459 206 Q N 0.736 120.406 119.800 -0.217 0.000 2.119 206 Q HA 0.072 4.411 4.340 -0.002 0.000 0.201 206 Q C 2.553 178.627 176.000 0.123 0.000 0.972 206 Q CA 1.357 57.067 55.803 -0.154 0.000 0.847 206 Q CB -0.953 27.536 28.738 -0.415 0.000 0.903 206 Q HN 0.658 nan 8.270 nan 0.000 0.433 207 A N 1.478 124.377 122.820 0.132 0.000 1.908 207 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 207 A C 2.194 179.863 177.584 0.142 0.000 1.181 207 A CA 1.536 53.699 52.037 0.209 0.000 0.627 207 A CB -0.445 18.642 19.000 0.144 0.000 0.818 207 A HN 0.258 nan 8.150 nan 0.000 0.445 208 R N -0.771 119.778 120.500 0.083 0.000 2.075 208 R HA -0.122 4.217 4.340 -0.002 0.000 0.232 208 R C 2.455 178.796 176.300 0.068 0.000 1.126 208 R CA 1.585 57.723 56.100 0.063 0.000 0.963 208 R CB -0.344 29.976 30.300 0.033 0.000 0.858 208 R HN 0.695 nan 8.270 nan 0.000 0.435 209 Q N 0.387 120.226 119.800 0.064 0.000 2.170 209 Q HA -0.158 4.181 4.340 -0.002 0.000 0.203 209 Q C 2.062 178.128 176.000 0.110 0.000 0.976 209 Q CA 0.925 56.766 55.803 0.063 0.000 0.858 209 Q CB -0.101 28.662 28.738 0.041 0.000 0.907 209 Q HN 0.169 nan 8.270 nan 0.000 0.433 210 L N 0.736 122.066 121.223 0.178 0.000 1.994 210 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 210 L C 2.215 179.209 176.870 0.206 0.000 1.071 210 L CA 2.104 57.071 54.840 0.212 0.000 0.745 210 L CB -0.852 41.294 42.059 0.146 0.000 0.892 210 L HN 0.125 nan 8.230 nan 0.000 0.431 211 A N -0.934 121.973 122.820 0.145 0.000 1.940 211 A HA -0.234 4.085 4.320 -0.002 0.000 0.219 211 A C 1.984 179.630 177.584 0.104 0.000 1.176 211 A CA 1.934 54.049 52.037 0.130 0.000 0.631 211 A CB -0.844 18.212 19.000 0.092 0.000 0.814 211 A HN 0.546 nan 8.150 nan 0.000 0.446 212 D N -0.238 120.202 120.400 0.066 0.000 2.144 212 D HA -0.061 4.578 4.640 -0.002 0.000 0.199 212 D C 2.135 178.418 176.300 -0.028 0.000 0.984 212 D CA 1.488 55.501 54.000 0.022 0.000 0.834 212 D CB -0.270 40.536 40.800 0.010 0.000 0.955 212 D HN 0.374 nan 8.370 nan 0.000 0.465 213 S N -0.714 114.947 115.700 -0.065 0.000 2.453 213 S HA -0.083 4.386 4.470 -0.002 0.000 0.231 213 S C 0.325 174.578 174.600 -0.579 0.000 1.005 213 S CA 0.477 58.483 58.200 -0.325 0.000 0.949 213 S CB 0.027 62.992 63.200 -0.392 0.000 0.774 213 S HN 0.324 nan 8.310 nan 0.000 0.510 214 Y N 0.678 120.997 120.300 0.032 0.000 2.517 214 Y HA 0.251 4.800 4.550 -0.002 0.000 0.330 214 Y C 1.440 177.367 175.900 0.045 0.000 0.917 214 Y CA -0.797 57.328 58.100 0.042 0.000 1.131 214 Y CB -0.249 38.242 38.460 0.052 0.000 1.175 214 Y HN 0.149 nan 8.280 nan 0.000 0.620 215 S N -0.816 114.946 115.700 0.103 0.000 2.420 215 S HA -0.254 4.215 4.470 -0.002 0.000 0.237 215 S C 1.678 176.322 174.600 0.073 0.000 1.023 215 S CA 1.318 59.563 58.200 0.074 0.000 0.991 215 S CB -0.055 63.165 63.200 0.034 0.000 0.792 215 S HN 0.528 nan 8.310 nan 0.000 0.488 216 K N 0.942 121.393 120.400 0.086 0.000 2.365 216 K HA 0.145 4.464 4.320 -0.002 0.000 0.199 216 K C 0.974 177.602 176.600 0.047 0.000 1.045 216 K CA 0.857 57.181 56.287 0.061 0.000 0.962 216 K CB -0.037 32.499 32.500 0.061 0.000 0.759 216 K HN 0.427 nan 8.250 nan 0.000 0.469 217 N N -0.541 118.209 118.700 0.083 0.000 2.129 217 N HA 0.054 4.793 4.740 -0.002 0.000 0.222 217 N C -0.761 174.774 175.510 0.043 0.000 1.303 217 N CA 0.144 53.200 53.050 0.010 0.000 0.897 217 N CB 1.615 40.120 38.487 0.029 0.000 1.093 217 N HN -0.170 nan 8.380 nan 0.000 0.501 218 V N 2.403 122.392 119.914 0.126 0.000 2.555 218 V HA 0.585 4.704 4.120 -0.002 0.000 0.302 218 V C -0.270 175.875 176.094 0.085 0.000 1.038 218 V CA -0.575 61.801 62.300 0.127 0.000 0.887 218 V CB 2.387 34.314 31.823 0.173 0.000 0.991 218 V HN -0.041 nan 8.190 nan 0.000 0.434 219 I N 2.693 123.300 120.570 0.062 0.000 2.619 219 I HA 0.552 4.721 4.170 -0.002 0.000 0.292 219 I C -0.497 175.653 176.117 0.055 0.000 1.100 219 I CA -0.316 61.016 61.300 0.053 0.000 1.043 219 I CB 2.686 40.709 38.000 0.038 0.000 1.239 219 I HN 0.498 nan 8.210 nan 0.000 0.420 220 T N 5.141 119.731 114.554 0.060 0.000 2.848 220 T HA 0.582 4.931 4.350 -0.002 0.000 0.285 220 T C -0.524 174.215 174.700 0.065 0.000 0.995 220 T CA -0.795 61.343 62.100 0.065 0.000 0.970 220 T CB 1.466 70.377 68.868 0.072 0.000 0.976 220 T HN 0.475 nan 8.240 nan 0.000 0.441 221 R N 1.387 121.932 120.500 0.075 0.000 2.670 221 R HA 0.809 5.148 4.340 -0.002 0.000 0.289 221 R C -1.266 175.075 176.300 0.068 0.000 0.965 221 R CA -0.948 55.198 56.100 0.077 0.000 0.899 221 R CB 2.006 32.371 30.300 0.108 0.000 1.173 221 R HN 0.333 nan 8.270 nan 0.000 0.456 222 V N 3.824 123.767 119.914 0.048 0.000 2.487 222 V HA 0.395 4.514 4.120 -0.002 0.000 0.298 222 V C -0.699 175.400 176.094 0.007 0.000 1.028 222 V CA -0.833 61.485 62.300 0.029 0.000 0.860 222 V CB 1.783 33.620 31.823 0.024 0.000 0.991 222 V HN 0.521 nan 8.190 nan 0.000 0.427 223 I N 4.316 124.869 120.570 -0.028 0.000 2.339 223 I HA 0.647 4.816 4.170 -0.002 0.000 0.290 223 I C 0.885 176.940 176.117 -0.104 0.000 0.994 223 I CA 0.381 61.636 61.300 -0.073 0.000 1.191 223 I CB 1.328 39.236 38.000 -0.153 0.000 1.343 223 I HN 0.687 nan 8.210 nan 0.000 0.458 224 G N 3.986 112.735 108.800 -0.086 0.000 2.568 224 G HA2 0.333 4.292 3.960 -0.002 0.000 0.293 224 G HA3 0.333 4.292 3.960 -0.002 0.000 0.293 224 G C 0.538 175.359 174.900 -0.132 0.000 1.347 224 G CA -0.306 44.739 45.100 -0.093 0.000 1.039 224 G HN 0.625 nan 8.290 nan 0.000 0.523 225 E N -0.946 119.186 120.200 -0.113 0.000 2.077 225 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 225 E C 2.338 178.887 176.600 -0.085 0.000 0.989 225 E CA 1.288 57.617 56.400 -0.118 0.000 0.800 225 E CB 0.050 29.703 29.700 -0.077 0.000 0.746 225 E HN 0.453 nan 8.360 nan 0.000 0.452 226 Q N 1.221 120.988 119.800 -0.054 0.000 2.084 226 Q HA -0.211 4.128 4.340 -0.002 0.000 0.202 226 Q C 1.926 177.902 176.000 -0.039 0.000 0.978 226 Q CA 1.702 57.485 55.803 -0.033 0.000 0.844 226 Q CB -0.118 28.609 28.738 -0.019 0.000 0.898 226 Q HN 0.255 nan 8.270 nan 0.000 0.426 227 Q N -1.140 118.628 119.800 -0.053 0.000 2.230 227 Q HA -0.062 4.277 4.340 -0.002 0.000 0.202 227 Q C 1.876 177.828 176.000 -0.080 0.000 0.963 227 Q CA 1.112 56.886 55.803 -0.049 0.000 0.866 227 Q CB 0.023 28.736 28.738 -0.041 0.000 0.931 227 Q HN 0.469 nan 8.270 nan 0.000 0.452 228 M N -0.182 119.336 119.600 -0.136 0.000 2.200 228 M HA -0.136 4.343 4.480 -0.002 0.000 0.265 228 M C 2.167 178.369 176.300 -0.164 0.000 1.066 228 M CA 1.227 56.411 55.300 -0.194 0.000 1.127 228 M CB -0.039 32.375 32.600 -0.309 0.000 1.379 228 M HN 0.044 nan 8.290 nan 0.000 0.420 229 K N 0.765 121.105 120.400 -0.100 0.000 2.002 229 K HA -0.188 4.131 4.320 -0.002 0.000 0.209 229 K C 1.689 178.270 176.600 -0.031 0.000 1.048 229 K CA 1.674 57.938 56.287 -0.038 0.000 0.930 229 K CB 0.022 32.539 32.500 0.027 0.000 0.714 229 K HN 0.282 nan 8.250 nan 0.000 0.438 230 E N 0.497 120.685 120.200 -0.020 0.000 2.118 230 E HA -0.186 4.163 4.350 -0.002 0.000 0.195 230 E C 1.765 178.354 176.600 -0.018 0.000 0.992 230 E CA 1.233 57.631 56.400 -0.004 0.000 0.804 230 E CB -0.024 29.677 29.700 0.000 0.000 0.741 230 E HN 0.281 nan 8.360 nan 0.000 0.458 231 L N -0.474 120.723 121.223 -0.042 0.000 2.610 231 L HA 0.093 4.432 4.340 -0.002 0.000 0.232 231 L C 1.233 178.048 176.870 -0.092 0.000 1.149 231 L CA 0.299 55.121 54.840 -0.029 0.000 0.872 231 L CB -0.125 41.945 42.059 0.019 0.000 0.992 231 L HN 0.305 nan 8.230 nan 0.000 0.447 232 G N 0.389 109.061 108.800 -0.213 0.000 2.198 232 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.260 232 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.260 232 G C 0.362 174.903 174.900 -0.598 0.000 1.025 232 G CA 0.074 44.893 45.100 -0.469 0.000 0.769 232 G HN 0.358 nan 8.290 nan 0.000 0.507 233 M N 1.285 120.621 119.600 -0.441 0.000 3.709 233 M HA 0.257 4.736 4.480 -0.002 0.000 0.202 233 M C 1.435 177.610 176.300 -0.209 0.000 1.360 233 M CA -0.378 54.782 55.300 -0.233 0.000 1.600 233 M CB -0.118 32.395 32.600 -0.145 0.000 1.061 233 M HN 0.238 nan 8.290 nan 0.000 0.575 234 H N -1.162 117.926 119.070 0.030 0.000 2.491 234 H HA -0.062 4.493 4.556 -0.002 0.000 0.290 234 H C 2.240 177.587 175.328 0.031 0.000 1.050 234 H CA 1.180 57.243 56.048 0.025 0.000 1.309 234 H CB 0.021 29.803 29.762 0.034 0.000 1.392 234 H HN 0.496 nan 8.280 nan 0.000 0.554 235 S N 0.212 115.995 115.700 0.139 0.000 2.345 235 S HA -0.171 4.298 4.470 -0.002 0.000 0.219 235 S C 2.084 176.722 174.600 0.063 0.000 1.031 235 S CA 0.620 58.875 58.200 0.091 0.000 0.984 235 S CB -0.445 62.801 63.200 0.076 0.000 0.874 235 S HN 0.384 nan 8.310 nan 0.000 0.451 236 Y N 2.272 122.524 120.300 -0.080 0.000 2.114 236 Y HA -0.089 4.460 4.550 -0.002 0.000 0.282 236 Y C 2.002 177.835 175.900 -0.111 0.000 1.165 236 Y CA 1.489 59.528 58.100 -0.101 0.000 1.148 236 Y CB -0.986 37.421 38.460 -0.090 0.000 0.972 236 Y HN 0.279 nan 8.280 nan 0.000 0.504 237 L N -0.443 120.840 121.223 0.100 0.000 2.079 237 L HA -0.276 4.063 4.340 -0.002 0.000 0.210 237 L C 2.748 179.607 176.870 -0.018 0.000 1.081 237 L CA 1.313 56.158 54.840 0.009 0.000 0.752 237 L CB -0.939 41.123 42.059 0.006 0.000 0.896 237 L HN 0.299 nan 8.230 nan 0.000 0.433 238 A N -0.503 122.279 122.820 -0.063 0.000 1.902 238 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 238 A C 2.324 179.599 177.584 -0.516 0.000 1.181 238 A CA 1.708 53.626 52.037 -0.198 0.000 0.623 238 A CB -0.824 18.076 19.000 -0.166 0.000 0.818 238 A HN 0.191 nan 8.150 nan 0.000 0.443 239 V N -0.207 119.358 119.914 -0.582 0.000 2.324 239 V HA -0.219 3.900 4.120 -0.002 0.000 0.250 239 V C 2.610 178.572 176.094 -0.220 0.000 1.060 239 V CA 2.110 64.046 62.300 -0.607 0.000 1.042 239 V CB -1.161 30.475 31.823 -0.312 0.000 0.650 239 V HN 0.636 nan 8.190 nan 0.000 0.450 240 G N -2.047 106.710 108.800 -0.072 0.000 2.880 240 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.209 240 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.209 240 G C 1.352 176.259 174.900 0.012 0.000 1.157 240 G CA 0.443 45.549 45.100 0.011 0.000 0.779 240 G HN 0.498 nan 8.290 nan 0.000 0.539 241 Q N 0.286 120.080 119.800 -0.010 0.000 2.133 241 Q HA -0.148 4.191 4.340 -0.002 0.000 0.208 241 Q C 2.483 178.511 176.000 0.046 0.000 0.991 241 Q CA 1.839 57.654 55.803 0.020 0.000 0.867 241 Q CB -0.454 28.299 28.738 0.026 0.000 0.911 241 Q HN 0.404 nan 8.270 nan 0.000 0.417 242 G N -0.167 108.675 108.800 0.070 0.000 2.511 242 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.217 242 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.217 242 G C 0.515 175.453 174.900 0.062 0.000 1.133 242 G CA 0.437 45.584 45.100 0.078 0.000 0.792 242 G HN 0.315 nan 8.290 nan 0.000 0.539 243 S N -0.221 115.513 115.700 0.058 0.000 2.586 243 S HA 0.204 4.673 4.470 -0.002 0.000 0.274 243 S C 1.553 176.175 174.600 0.037 0.000 1.281 243 S CA 0.044 58.276 58.200 0.052 0.000 1.035 243 S CB 1.396 64.633 63.200 0.062 0.000 0.962 243 S HN 0.518 nan 8.310 nan 0.000 0.512 244 Q N 3.255 123.072 119.800 0.029 0.000 2.369 244 Q HA -0.009 4.330 4.340 -0.002 0.000 0.206 244 Q C -0.025 175.987 176.000 0.021 0.000 0.963 244 Q CA 0.844 56.660 55.803 0.020 0.000 0.894 244 Q CB -0.430 28.316 28.738 0.013 0.000 0.965 244 Q HN 0.718 nan 8.270 nan 0.000 0.475 245 N N 2.154 120.871 118.700 0.027 0.000 2.513 245 N HA 0.004 4.743 4.740 -0.002 0.000 0.268 245 N C -0.920 174.608 175.510 0.031 0.000 1.180 245 N CA -0.157 52.911 53.050 0.030 0.000 0.948 245 N CB 0.677 39.188 38.487 0.040 0.000 1.083 245 N HN 0.278 nan 8.380 nan 0.000 0.455 246 E N 1.477 121.692 120.200 0.024 0.000 2.316 246 E HA 0.048 4.397 4.350 -0.002 0.000 0.275 246 E C -0.710 175.902 176.600 0.021 0.000 1.029 246 E CA -0.514 55.894 56.400 0.013 0.000 0.871 246 E CB 0.641 30.343 29.700 0.003 0.000 1.022 246 E HN 0.409 nan 8.360 nan 0.000 0.418 247 S N 4.303 120.008 115.700 0.008 0.000 2.533 247 S HA 0.213 4.682 4.470 -0.002 0.000 0.282 247 S C -0.221 174.359 174.600 -0.033 0.000 1.304 247 S CA -0.191 58.028 58.200 0.032 0.000 1.063 247 S CB 0.202 63.397 63.200 -0.007 0.000 0.881 247 S HN 0.406 nan 8.310 nan 0.000 0.493 248 L N 3.487 124.731 121.223 0.035 0.000 2.406 248 L HA 0.494 4.833 4.340 -0.002 0.000 0.272 248 L C -0.489 176.416 176.870 0.058 0.000 0.980 248 L CA -0.226 54.617 54.840 0.005 0.000 0.831 248 L CB 1.797 43.872 42.059 0.028 0.000 1.253 248 L HN 0.561 nan 8.230 nan 0.000 0.406 249 M N 2.924 122.520 119.600 -0.006 0.000 2.088 249 M HA 0.410 4.889 4.480 -0.002 0.000 0.346 249 M C -0.865 175.452 176.300 0.029 0.000 1.111 249 M CA -0.076 55.252 55.300 0.047 0.000 1.017 249 M CB 1.194 33.781 32.600 -0.022 0.000 1.568 249 M HN 0.516 nan 8.290 nan 0.000 0.445 250 S N 4.072 119.814 115.700 0.069 0.000 2.438 250 S HA 0.519 4.988 4.470 -0.002 0.000 0.293 250 S C -0.640 174.013 174.600 0.089 0.000 1.141 250 S CA -0.749 57.496 58.200 0.075 0.000 1.080 250 S CB 1.180 64.432 63.200 0.088 0.000 0.978 250 S HN 0.585 nan 8.310 nan 0.000 0.479 251 V N 5.319 125.288 119.914 0.092 0.000 2.357 251 V HA 0.436 4.555 4.120 -0.002 0.000 0.284 251 V C -0.295 175.835 176.094 0.061 0.000 1.018 251 V CA -0.520 61.837 62.300 0.097 0.000 0.841 251 V CB 0.839 32.767 31.823 0.176 0.000 0.991 251 V HN 0.783 nan 8.190 nan 0.000 0.437 252 I N 4.410 125.000 120.570 0.034 0.000 2.339 252 I HA 0.438 4.607 4.170 -0.002 0.000 0.290 252 I C 0.113 176.223 176.117 -0.011 0.000 0.994 252 I CA -0.276 61.040 61.300 0.025 0.000 1.191 252 I CB 1.457 39.472 38.000 0.025 0.000 1.343 252 I HN 0.601 nan 8.210 nan 0.000 0.458 253 E N 5.776 125.974 120.200 -0.002 0.000 2.145 253 E HA 0.281 4.630 4.350 -0.002 0.000 0.270 253 E C -1.521 175.104 176.600 0.043 0.000 0.906 253 E CA -0.721 55.664 56.400 -0.025 0.000 0.761 253 E CB 2.221 31.886 29.700 -0.058 0.000 1.116 253 E HN 0.415 nan 8.360 nan 0.000 0.408 254 Y N 2.949 123.201 120.300 -0.080 0.000 2.328 254 Y HA 0.329 4.878 4.550 -0.002 0.000 0.336 254 Y C -0.927 174.938 175.900 -0.057 0.000 0.960 254 Y CA -0.856 57.203 58.100 -0.069 0.000 1.134 254 Y CB 1.058 39.463 38.460 -0.092 0.000 1.166 254 Y HN 0.264 nan 8.280 nan 0.000 0.464 255 K N 4.339 124.304 120.400 -0.724 0.000 2.389 255 K HA 0.437 4.756 4.320 -0.002 0.000 0.261 255 K C 0.243 176.347 176.600 -0.827 0.000 1.014 255 K CA -0.258 55.684 56.287 -0.575 0.000 0.920 255 K CB 0.659 32.991 32.500 -0.281 0.000 1.149 255 K HN 1.017 nan 8.250 nan 0.000 0.444 256 G N 2.728 111.092 108.800 -0.728 0.000 3.192 256 G HA2 0.009 3.968 3.960 -0.002 0.000 0.239 256 G HA3 0.009 3.968 3.960 -0.002 0.000 0.239 256 G C -0.169 174.646 174.900 -0.141 0.000 1.084 256 G CA -0.148 44.706 45.100 -0.409 0.000 0.784 256 G HN 0.641 nan 8.290 nan 0.000 0.540 257 N N -0.738 117.880 118.700 -0.136 0.000 2.430 257 N HA 0.489 5.228 4.740 -0.002 0.000 0.290 257 N C 1.034 176.505 175.510 -0.066 0.000 1.063 257 N CA -0.174 52.836 53.050 -0.067 0.000 0.883 257 N CB 1.626 40.091 38.487 -0.037 0.000 1.465 257 N HN -0.108 nan 8.380 nan 0.000 0.493 258 A N 1.954 124.746 122.820 -0.047 0.000 1.929 258 A HA 0.073 4.392 4.320 -0.002 0.000 0.216 258 A C 0.689 178.258 177.584 -0.025 0.000 1.176 258 A CA 0.563 52.577 52.037 -0.038 0.000 0.628 258 A CB -0.415 18.568 19.000 -0.028 0.000 0.816 258 A HN 0.624 nan 8.150 nan 0.000 0.444 259 S N 1.152 116.841 115.700 -0.018 0.000 2.715 259 S HA -0.071 4.398 4.470 -0.002 0.000 0.318 259 S C 0.722 175.318 174.600 -0.008 0.000 1.242 259 S CA 0.286 58.480 58.200 -0.010 0.000 1.044 259 S CB 0.308 63.504 63.200 -0.007 0.000 0.760 259 S HN 0.566 nan 8.310 nan 0.000 0.501 260 E N 1.244 121.441 120.200 -0.003 0.000 2.333 260 E HA -0.162 4.187 4.350 -0.002 0.000 0.198 260 E C 0.481 177.084 176.600 0.005 0.000 1.007 260 E CA 1.003 57.404 56.400 0.001 0.000 0.845 260 E CB -0.064 29.637 29.700 0.002 0.000 0.766 260 E HN 0.747 nan 8.360 nan 0.000 0.507 261 D N -0.506 119.897 120.400 0.005 0.000 2.463 261 D HA 0.120 4.759 4.640 -0.002 0.000 0.224 261 D C -0.161 176.145 176.300 0.010 0.000 1.174 261 D CA -0.278 53.727 54.000 0.009 0.000 0.829 261 D CB 0.258 41.063 40.800 0.009 0.000 0.993 261 D HN -0.055 nan 8.370 nan 0.000 0.497 262 A N 1.334 124.158 122.820 0.006 0.000 2.798 262 A HA 0.329 4.648 4.320 -0.002 0.000 0.316 262 A C 0.361 177.952 177.584 0.012 0.000 1.506 262 A CA -0.723 51.317 52.037 0.005 0.000 1.162 262 A CB 0.123 19.119 19.000 -0.007 0.000 1.138 262 A HN -0.068 nan 8.150 nan 0.000 0.532 263 R N 2.452 122.966 120.500 0.023 0.000 2.623 263 R HA 0.233 4.572 4.340 -0.002 0.000 0.271 263 R C -2.463 173.856 176.300 0.032 0.000 1.043 263 R CA -1.702 54.419 56.100 0.035 0.000 1.083 263 R CB -0.114 30.211 30.300 0.043 0.000 0.974 263 R HN 0.505 nan 8.270 nan 0.000 0.436 264 P HA 0.300 nan 4.420 nan 0.000 0.281 264 P C -0.298 177.022 177.300 0.033 0.000 1.249 264 P CA -0.396 62.715 63.100 0.019 0.000 0.810 264 P CB 0.949 32.638 31.700 -0.018 0.000 1.008 265 I N 1.690 122.288 120.570 0.046 0.000 2.315 265 I HA 0.209 4.378 4.170 -0.002 0.000 0.291 265 I C 0.034 176.174 176.117 0.038 0.000 1.006 265 I CA -0.874 60.474 61.300 0.081 0.000 1.265 265 I CB 1.461 39.553 38.000 0.154 0.000 1.387 265 I HN -0.003 nan 8.210 nan 0.000 0.475 266 V N 7.788 127.712 119.914 0.016 0.000 2.398 266 V HA 0.400 4.519 4.120 -0.002 0.000 0.286 266 V C 0.025 176.136 176.094 0.029 0.000 1.026 266 V CA -0.586 61.714 62.300 0.001 0.000 0.868 266 V CB 1.643 33.469 31.823 0.006 0.000 0.982 266 V HN 0.466 nan 8.190 nan 0.000 0.443 267 L N 5.500 126.745 121.223 0.035 0.000 2.287 267 L HA 0.612 4.951 4.340 -0.002 0.000 0.287 267 L C -0.663 176.251 176.870 0.074 0.000 1.022 267 L CA -0.693 54.175 54.840 0.047 0.000 0.814 267 L CB 1.775 43.855 42.059 0.034 0.000 1.217 267 L HN 0.345 nan 8.230 nan 0.000 0.420 268 V N 2.369 122.343 119.914 0.101 0.000 2.334 268 V HA 0.513 4.632 4.120 -0.002 0.000 0.281 268 V C 0.563 176.722 176.094 0.108 0.000 1.016 268 V CA -0.473 61.900 62.300 0.121 0.000 0.832 268 V CB 1.447 33.366 31.823 0.160 0.000 0.999 268 V HN 0.866 nan 8.190 nan 0.000 0.439 269 G N 3.419 112.274 108.800 0.092 0.000 2.335 269 G HA2 0.435 4.394 3.960 -0.002 0.000 0.316 269 G HA3 0.435 4.394 3.960 -0.002 0.000 0.316 269 G C -0.335 174.602 174.900 0.062 0.000 1.129 269 G CA -0.644 44.506 45.100 0.083 0.000 0.899 269 G HN 0.684 nan 8.290 nan 0.000 0.448 270 K N 1.897 122.329 120.400 0.054 0.000 2.402 270 K HA 0.274 4.593 4.320 -0.002 0.000 0.285 270 K C 0.652 177.264 176.600 0.020 0.000 1.054 270 K CA -0.089 56.206 56.287 0.014 0.000 1.001 270 K CB 0.340 32.856 32.500 0.025 0.000 0.946 270 K HN 0.410 nan 8.250 nan 0.000 0.473 271 G N 6.120 114.920 108.800 0.001 0.000 4.873 271 G HA2 0.191 4.150 3.960 -0.002 0.000 0.314 271 G HA3 0.191 4.150 3.960 -0.002 0.000 0.314 271 G C -0.364 174.542 174.900 0.010 0.000 1.426 271 G CA -0.526 44.589 45.100 0.025 0.000 1.136 271 G HN 0.490 nan 8.290 nan 0.000 0.589 272 L N 2.850 124.066 121.223 -0.013 0.000 2.433 272 L HA 0.124 4.463 4.340 -0.002 0.000 0.284 272 L C 2.078 178.945 176.870 -0.006 0.000 1.120 272 L CA 0.450 55.277 54.840 -0.021 0.000 0.879 272 L CB 0.219 42.245 42.059 -0.056 0.000 1.232 272 L HN 0.489 nan 8.230 nan 0.000 0.454 273 T N 1.159 115.733 114.554 0.033 0.000 2.929 273 T HA -0.107 4.242 4.350 -0.002 0.000 0.271 273 T C 0.361 175.130 174.700 0.115 0.000 1.085 273 T CA 0.690 62.820 62.100 0.049 0.000 1.125 273 T CB -0.000 68.901 68.868 0.054 0.000 0.874 273 T HN 0.230 nan 8.240 nan 0.000 0.494 274 F N 0.484 120.397 119.950 -0.062 0.000 2.650 274 F HA 0.501 5.027 4.527 -0.002 0.000 0.310 274 F C -2.330 173.444 175.800 -0.043 0.000 1.112 274 F CA -1.827 56.129 58.000 -0.074 0.000 0.986 274 F CB 2.123 41.080 39.000 -0.071 0.000 1.285 274 F HN -0.088 nan 8.300 nan 0.000 0.440 275 D N 2.058 121.837 120.400 -1.034 0.000 2.389 275 D HA 0.240 4.879 4.640 -0.002 0.000 0.256 275 D C 0.216 176.055 176.300 -0.768 0.000 1.239 275 D CA 0.125 53.759 54.000 -0.609 0.000 0.925 275 D CB 1.478 42.069 40.800 -0.349 0.000 1.145 275 D HN 0.449 nan 8.370 nan 0.000 0.542 276 S N 1.941 117.413 115.700 -0.380 0.000 2.527 276 S HA 0.278 4.747 4.470 -0.002 0.000 0.222 276 S C 1.676 176.240 174.600 -0.061 0.000 0.985 276 S CA 0.733 58.876 58.200 -0.095 0.000 0.921 276 S CB 0.220 63.535 63.200 0.191 0.000 0.772 276 S HN 0.819 nan 8.310 nan 0.000 0.529 277 G N 0.431 109.188 108.800 -0.072 0.000 2.232 277 G HA2 0.186 4.145 3.960 -0.002 0.000 0.226 277 G HA3 0.186 4.145 3.960 -0.002 0.000 0.226 277 G C 1.163 176.067 174.900 0.006 0.000 0.996 277 G CA 0.239 45.319 45.100 -0.033 0.000 0.626 277 G HN 1.830 nan 8.290 nan 0.000 0.509 278 G N 0.163 108.984 108.800 0.035 0.000 2.553 278 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.242 278 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.242 278 G C 0.853 175.758 174.900 0.007 0.000 1.277 278 G CA 0.249 45.383 45.100 0.057 0.000 0.910 278 G HN 0.952 nan 8.290 nan 0.000 0.576 279 I N 1.166 121.718 120.570 -0.030 0.000 2.248 279 I HA -0.103 4.066 4.170 -0.002 0.000 0.248 279 I C 2.292 178.376 176.117 -0.055 0.000 1.107 279 I CA 2.184 63.455 61.300 -0.049 0.000 1.373 279 I CB -1.289 36.657 38.000 -0.090 0.000 1.055 279 I HN 0.357 nan 8.210 nan 0.000 0.418 280 S N 1.533 117.186 115.700 -0.077 0.000 3.811 280 S HA 0.206 4.675 4.470 -0.002 0.000 0.205 280 S C 0.632 175.213 174.600 -0.031 0.000 1.445 280 S CA -0.301 57.864 58.200 -0.059 0.000 1.097 280 S CB -0.906 62.247 63.200 -0.077 0.000 1.350 280 S HN 0.203 nan 8.310 nan 0.000 0.471 281 I N 2.327 122.888 120.570 -0.016 0.000 2.880 281 I HA -0.085 4.084 4.170 -0.002 0.000 0.296 281 I C 0.558 176.675 176.117 0.001 0.000 1.220 281 I CA 0.404 61.704 61.300 0.001 0.000 1.435 281 I CB 0.465 38.473 38.000 0.014 0.000 1.339 281 I HN 0.267 nan 8.210 nan 0.000 0.583 282 K N 7.238 127.640 120.400 0.003 0.000 2.138 282 K HA 0.345 4.664 4.320 -0.002 0.000 0.251 282 K C -2.209 174.403 176.600 0.020 0.000 1.015 282 K CA -1.205 55.085 56.287 0.004 0.000 0.917 282 K CB 0.028 32.523 32.500 -0.010 0.000 1.021 282 K HN 0.409 nan 8.250 nan 0.000 0.485 283 P HA 0.105 nan 4.420 nan 0.000 0.274 283 P C -0.016 177.307 177.300 0.039 0.000 1.256 283 P CA -0.256 62.861 63.100 0.028 0.000 0.795 283 P CB 0.772 32.488 31.700 0.027 0.000 1.038 284 S N -0.971 114.752 115.700 0.038 0.000 2.368 284 S HA -0.113 4.356 4.470 -0.002 0.000 0.224 284 S C 0.703 175.333 174.600 0.050 0.000 1.029 284 S CA 0.927 59.153 58.200 0.045 0.000 0.988 284 S CB -0.590 62.630 63.200 0.035 0.000 0.838 284 S HN 0.569 nan 8.310 nan 0.000 0.462 285 E N 1.202 121.429 120.200 0.045 0.000 2.729 285 E HA 0.246 4.595 4.350 -0.002 0.000 0.246 285 E C 0.962 177.601 176.600 0.065 0.000 0.984 285 E CA 0.651 57.081 56.400 0.050 0.000 0.951 285 E CB -0.500 29.227 29.700 0.045 0.000 0.914 285 E HN 0.385 nan 8.360 nan 0.000 0.509 286 G N 4.753 113.595 108.800 0.070 0.000 2.258 286 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.274 286 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.274 286 G C 0.795 175.751 174.900 0.092 0.000 1.021 286 G CA 0.614 45.767 45.100 0.090 0.000 0.798 286 G HN 0.623 nan 8.290 nan 0.000 0.507 287 M N 0.686 120.338 119.600 0.086 0.000 2.557 287 M HA -0.022 4.457 4.480 -0.002 0.000 0.259 287 M C 2.335 178.723 176.300 0.147 0.000 1.086 287 M CA 1.957 57.317 55.300 0.101 0.000 1.096 287 M CB -0.266 32.413 32.600 0.133 0.000 1.424 287 M HN 0.523 nan 8.290 nan 0.000 0.488 288 D N -0.190 120.271 120.400 0.101 0.000 2.219 288 D HA -0.226 4.413 4.640 -0.002 0.000 0.205 288 D C 0.867 177.137 176.300 -0.051 0.000 0.970 288 D CA 1.077 55.113 54.000 0.060 0.000 0.851 288 D CB -0.643 40.153 40.800 -0.006 0.000 0.943 288 D HN 0.529 nan 8.370 nan 0.000 0.488 289 E N -0.267 119.895 120.200 -0.063 0.000 2.472 289 E HA -0.038 4.311 4.350 -0.002 0.000 0.200 289 E C 1.526 177.875 176.600 -0.417 0.000 1.046 289 E CA 0.153 56.416 56.400 -0.229 0.000 0.871 289 E CB -0.062 29.677 29.700 0.066 0.000 0.806 289 E HN 0.264 nan 8.360 nan 0.000 0.533 290 M N 0.982 120.439 119.600 -0.239 0.000 2.722 290 M HA -0.062 4.417 4.480 -0.002 0.000 0.238 290 M C 1.645 177.751 176.300 -0.323 0.000 1.098 290 M CA 1.000 56.079 55.300 -0.368 0.000 1.062 290 M CB -0.593 31.637 32.600 -0.615 0.000 1.573 290 M HN 0.089 nan 8.290 nan 0.000 0.531 291 K N -1.219 119.007 120.400 -0.289 0.000 2.432 291 K HA -0.100 4.219 4.320 -0.002 0.000 0.196 291 K C 0.811 177.173 176.600 -0.398 0.000 1.038 291 K CA 0.934 57.070 56.287 -0.252 0.000 0.986 291 K CB -0.255 32.015 32.500 -0.384 0.000 0.782 291 K HN 0.170 nan 8.250 nan 0.000 0.485 292 Y N 1.597 121.642 120.300 -0.426 0.000 2.490 292 Y HA 0.052 4.601 4.550 -0.001 0.000 0.281 292 Y C 1.089 176.806 175.900 -0.305 0.000 1.174 292 Y CA -0.248 57.551 58.100 -0.501 0.000 1.295 292 Y CB -0.134 37.636 38.460 -1.149 0.000 1.062 292 Y HN 0.135 nan 8.280 nan 0.000 0.522 293 D N 0.327 120.647 120.400 -0.134 0.000 2.390 293 D HA -0.078 4.561 4.640 -0.002 0.000 0.235 293 D C 1.119 177.421 176.300 0.003 0.000 1.040 293 D CA 0.666 54.640 54.000 -0.043 0.000 0.923 293 D CB -0.008 40.726 40.800 -0.110 0.000 0.886 293 D HN 0.347 nan 8.370 nan 0.000 0.532 294 M N -3.023 116.587 119.600 0.017 0.000 2.347 294 M HA 0.295 4.774 4.480 -0.002 0.000 0.302 294 M C 1.362 177.707 176.300 0.074 0.000 1.051 294 M CA -0.311 55.014 55.300 0.040 0.000 0.988 294 M CB -0.634 31.985 32.600 0.032 0.000 1.475 294 M HN -0.182 nan 8.290 nan 0.000 0.530 295 C N 1.487 120.848 119.300 0.103 0.000 2.409 295 C HA 0.046 4.505 4.460 -0.002 0.000 0.284 295 C C 2.741 177.792 174.990 0.101 0.000 1.354 295 C CA 1.387 60.477 59.018 0.119 0.000 1.787 295 C CB -1.674 26.165 27.740 0.164 0.000 1.900 295 C HN 0.844 nan 8.230 nan 0.000 0.520 296 G N 0.474 109.330 108.800 0.094 0.000 2.414 296 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.215 296 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.215 296 G C 1.901 176.852 174.900 0.086 0.000 1.188 296 G CA 0.952 46.101 45.100 0.082 0.000 0.783 296 G HN 0.579 nan 8.290 nan 0.000 0.537 297 A N 1.311 124.184 122.820 0.088 0.000 1.883 297 A HA 0.185 4.504 4.320 -0.002 0.000 0.217 297 A C 2.847 180.511 177.584 0.133 0.000 1.186 297 A CA 2.485 54.584 52.037 0.103 0.000 0.624 297 A CB -0.962 18.092 19.000 0.091 0.000 0.822 297 A HN 0.882 nan 8.150 nan 0.000 0.444 298 A N -0.070 122.820 122.820 0.117 0.000 1.873 298 A HA 0.024 4.343 4.320 -0.002 0.000 0.218 298 A C 2.549 180.230 177.584 0.162 0.000 1.193 298 A CA 2.682 54.798 52.037 0.132 0.000 0.629 298 A CB -1.187 17.876 19.000 0.105 0.000 0.826 298 A HN 1.194 nan 8.150 nan 0.000 0.447 299 A N -0.898 121.992 122.820 0.116 0.000 1.902 299 A HA 0.028 4.347 4.320 -0.002 0.000 0.217 299 A C 2.239 179.878 177.584 0.091 0.000 1.181 299 A CA 1.750 53.842 52.037 0.092 0.000 0.623 299 A CB -0.925 18.110 19.000 0.059 0.000 0.818 299 A HN 0.429 nan 8.150 nan 0.000 0.443 300 V N -1.341 118.632 119.914 0.098 0.000 2.343 300 V HA -0.286 3.833 4.120 -0.002 0.000 0.247 300 V C 2.352 178.495 176.094 0.081 0.000 1.051 300 V CA 2.147 64.493 62.300 0.076 0.000 1.036 300 V CB -0.998 30.875 31.823 0.084 0.000 0.654 300 V HN 0.737 nan 8.190 nan 0.000 0.451 301 Y N 1.837 122.156 120.300 0.033 0.000 2.181 301 Y HA -0.108 4.441 4.550 -0.002 0.000 0.288 301 Y C 2.339 178.251 175.900 0.020 0.000 1.146 301 Y CA 1.740 59.859 58.100 0.032 0.000 1.164 301 Y CB -0.833 37.657 38.460 0.050 0.000 0.982 301 Y HN 0.192 nan 8.280 nan 0.000 0.515 302 G N -0.471 108.441 108.800 0.186 0.000 2.442 302 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.219 302 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.219 302 G C 1.676 176.538 174.900 -0.065 0.000 1.141 302 G CA 1.354 46.502 45.100 0.081 0.000 0.763 302 G HN 0.379 nan 8.290 nan 0.000 0.554 303 V N 1.176 121.056 119.914 -0.057 0.000 2.427 303 V HA -0.148 3.971 4.120 -0.002 0.000 0.248 303 V C 2.945 178.930 176.094 -0.183 0.000 1.051 303 V CA 1.591 63.838 62.300 -0.088 0.000 1.048 303 V CB -0.296 31.503 31.823 -0.039 0.000 0.666 303 V HN 0.269 nan 8.190 nan 0.000 0.456 304 M N -0.531 118.934 119.600 -0.225 0.000 2.117 304 M HA -0.147 4.332 4.480 -0.002 0.000 0.262 304 M C 2.272 178.327 176.300 -0.409 0.000 1.065 304 M CA 1.630 56.748 55.300 -0.303 0.000 1.114 304 M CB -1.353 31.076 32.600 -0.285 0.000 1.361 304 M HN 0.261 nan 8.290 nan 0.000 0.408 305 R N -0.089 120.148 120.500 -0.438 0.000 2.092 305 R HA -0.137 4.202 4.340 -0.002 0.000 0.231 305 R C 2.252 178.354 176.300 -0.330 0.000 1.119 305 R CA 1.189 57.056 56.100 -0.387 0.000 0.970 305 R CB -0.213 29.927 30.300 -0.265 0.000 0.864 305 R HN 0.283 nan 8.270 nan 0.000 0.440 306 M N 0.513 119.966 119.600 -0.245 0.000 2.059 306 M HA -0.148 4.331 4.480 -0.002 0.000 0.259 306 M C 2.106 178.229 176.300 -0.296 0.000 1.072 306 M CA 1.612 56.791 55.300 -0.201 0.000 1.117 306 M CB -0.735 31.784 32.600 -0.135 0.000 1.320 306 M HN 0.126 nan 8.290 nan 0.000 0.408 307 V N 1.172 120.862 119.914 -0.373 0.000 2.469 307 V HA -0.231 3.888 4.120 -0.002 0.000 0.251 307 V C 2.569 178.202 176.094 -0.768 0.000 1.064 307 V CA 2.029 64.010 62.300 -0.532 0.000 1.066 307 V CB -0.885 30.586 31.823 -0.588 0.000 0.667 307 V HN 0.637 nan 8.190 nan 0.000 0.461 308 A N -1.000 121.356 122.820 -0.775 0.000 1.968 308 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 308 A C 2.229 179.416 177.584 -0.662 0.000 1.169 308 A CA 1.742 53.275 52.037 -0.841 0.000 0.638 308 A CB -0.469 17.821 19.000 -1.185 0.000 0.812 308 A HN 0.695 nan 8.150 nan 0.000 0.446 309 E N -0.126 119.770 120.200 -0.505 0.000 2.072 309 E HA -0.067 4.282 4.350 -0.002 0.000 0.190 309 E C 1.732 178.279 176.600 -0.088 0.000 0.982 309 E CA 0.741 57.032 56.400 -0.181 0.000 0.803 309 E CB -0.136 29.518 29.700 -0.077 0.000 0.755 309 E HN 0.599 nan 8.360 nan 0.000 0.453 310 L N 0.283 121.424 121.223 -0.136 0.000 2.395 310 L HA 0.011 4.350 4.340 -0.002 0.000 0.218 310 L C 0.615 177.458 176.870 -0.046 0.000 1.130 310 L CA 0.376 55.173 54.840 -0.072 0.000 0.826 310 L CB -0.128 41.870 42.059 -0.102 0.000 0.941 310 L HN 0.239 nan 8.230 nan 0.000 0.451 311 Q N 1.045 120.800 119.800 -0.075 0.000 2.452 311 Q HA -0.183 4.156 4.340 -0.002 0.000 0.318 311 Q C -0.474 175.588 176.000 0.105 0.000 1.386 311 Q CA 0.127 55.971 55.803 0.069 0.000 0.872 311 Q CB -1.451 27.348 28.738 0.102 0.000 1.151 311 Q HN 0.450 nan 8.270 nan 0.000 0.417 312 L N 1.414 122.661 121.223 0.040 0.000 2.461 312 L HA 0.156 4.495 4.340 -0.002 0.000 0.272 312 L C -1.155 175.822 176.870 0.178 0.000 1.197 312 L CA -1.356 53.522 54.840 0.063 0.000 0.836 312 L CB -0.066 41.983 42.059 -0.017 0.000 1.105 312 L HN 0.091 nan 8.230 nan 0.000 0.477 313 P HA 0.179 nan 4.420 nan 0.000 0.218 313 P C -0.769 176.563 177.300 0.055 0.000 1.793 313 P CA 0.255 63.396 63.100 0.069 0.000 0.941 313 P CB -0.394 31.329 31.700 0.040 0.000 1.919 314 I N -2.515 118.118 120.570 0.106 0.000 3.279 314 I HA 0.571 4.740 4.170 -0.002 0.000 0.315 314 I C -1.040 175.133 176.117 0.092 0.000 1.187 314 I CA -1.496 59.848 61.300 0.074 0.000 0.953 314 I CB 2.023 40.056 38.000 0.056 0.000 1.279 314 I HN -0.287 nan 8.210 nan 0.000 0.465 315 N N 1.767 120.498 118.700 0.052 0.000 2.417 315 N HA 0.635 5.374 4.740 -0.002 0.000 0.274 315 N C -1.206 174.350 175.510 0.077 0.000 0.987 315 N CA -0.349 52.721 53.050 0.032 0.000 0.912 315 N CB 2.511 40.981 38.487 -0.027 0.000 1.177 315 N HN 0.441 nan 8.380 nan 0.000 0.490 316 V N 3.107 123.104 119.914 0.139 0.000 2.638 316 V HA 0.547 4.666 4.120 -0.002 0.000 0.306 316 V C -0.056 176.050 176.094 0.019 0.000 1.052 316 V CA -0.706 61.645 62.300 0.085 0.000 0.885 316 V CB 2.145 34.025 31.823 0.094 0.000 0.999 316 V HN 0.482 nan 8.190 nan 0.000 0.424 317 I N 3.163 123.696 120.570 -0.061 0.000 2.433 317 I HA 0.704 4.873 4.170 -0.002 0.000 0.292 317 I C 0.484 176.558 176.117 -0.073 0.000 1.001 317 I CA -0.393 60.821 61.300 -0.144 0.000 1.119 317 I CB 2.135 39.902 38.000 -0.389 0.000 1.289 317 I HN 0.758 nan 8.210 nan 0.000 0.438 318 G N 5.573 114.348 108.800 -0.041 0.000 2.478 318 G HA2 0.612 4.571 3.960 -0.002 0.000 0.317 318 G HA3 0.612 4.571 3.960 -0.002 0.000 0.317 318 G C -1.066 173.858 174.900 0.041 0.000 1.259 318 G CA -0.339 44.765 45.100 0.007 0.000 0.933 318 G HN 0.316 nan 8.290 nan 0.000 0.478 319 V N 3.451 123.410 119.914 0.075 0.000 2.417 319 V HA 0.409 4.528 4.120 -0.002 0.000 0.291 319 V C 0.022 176.179 176.094 0.106 0.000 1.024 319 V CA -0.667 61.696 62.300 0.105 0.000 0.861 319 V CB 1.492 33.402 31.823 0.145 0.000 0.985 319 V HN 0.606 nan 8.190 nan 0.000 0.436 320 L N 4.517 125.806 121.223 0.110 0.000 2.272 320 L HA 0.596 4.935 4.340 -0.002 0.000 0.284 320 L C 0.657 177.593 176.870 0.109 0.000 1.045 320 L CA -0.485 54.422 54.840 0.111 0.000 0.842 320 L CB 1.247 43.381 42.059 0.125 0.000 1.224 320 L HN 0.727 nan 8.230 nan 0.000 0.430 321 A N 3.053 125.926 122.820 0.087 0.000 2.922 321 A HA 0.511 4.830 4.320 -0.002 0.000 0.298 321 A C 0.839 178.463 177.584 0.067 0.000 1.588 321 A CA -0.249 51.838 52.037 0.083 0.000 1.288 321 A CB -0.406 18.552 19.000 -0.070 0.000 1.130 321 A HN 0.744 nan 8.150 nan 0.000 0.557 322 G N -0.115 108.778 108.800 0.156 0.000 2.403 322 G HA2 0.456 4.415 3.960 -0.002 0.000 0.259 322 G HA3 0.456 4.415 3.960 -0.002 0.000 0.259 322 G C -0.408 174.598 174.900 0.176 0.000 1.244 322 G CA 0.019 45.197 45.100 0.129 0.000 0.849 322 G HN 1.004 nan 8.290 nan 0.000 0.532 323 C N 1.103 120.466 119.300 0.105 0.000 3.292 323 C HA 0.714 5.173 4.460 -0.002 0.000 0.338 323 C C -1.286 173.744 174.990 0.067 0.000 1.323 323 C CA -0.744 58.342 59.018 0.114 0.000 1.232 323 C CB 1.462 29.248 27.740 0.077 0.000 1.517 323 C HN 0.905 nan 8.230 nan 0.000 0.470 324 E N 2.187 122.429 120.200 0.070 0.000 2.263 324 E HA 0.376 4.725 4.350 -0.002 0.000 0.268 324 E C -1.562 175.082 176.600 0.073 0.000 0.884 324 E CA -0.320 56.128 56.400 0.080 0.000 0.766 324 E CB 1.316 31.076 29.700 0.101 0.000 1.196 324 E HN 0.578 nan 8.360 nan 0.000 0.416 325 N N 5.283 124.023 118.700 0.066 0.000 2.527 325 N HA 0.251 4.990 4.740 -0.002 0.000 0.236 325 N C -1.221 174.356 175.510 0.112 0.000 0.999 325 N CA -0.135 52.959 53.050 0.073 0.000 0.935 325 N CB 0.454 38.963 38.487 0.037 0.000 1.132 325 N HN 0.441 nan 8.380 nan 0.000 0.511 326 M N 3.182 122.858 119.600 0.127 0.000 2.602 326 M HA 0.536 5.015 4.480 -0.002 0.000 0.312 326 M C -2.399 173.967 176.300 0.110 0.000 1.181 326 M CA -2.046 53.332 55.300 0.129 0.000 0.910 326 M CB 1.763 34.431 32.600 0.114 0.000 1.723 326 M HN 0.290 nan 8.290 nan 0.000 0.459 327 P HA 0.721 nan 4.420 nan 0.000 0.278 327 P C -0.335 177.000 177.300 0.057 0.000 1.258 327 P CA 0.047 63.187 63.100 0.066 0.000 0.811 327 P CB 1.727 33.456 31.700 0.049 0.000 1.063 328 G N -0.974 107.854 108.800 0.046 0.000 2.341 328 G HA2 0.304 4.263 3.960 -0.002 0.000 0.293 328 G HA3 0.304 4.263 3.960 -0.002 0.000 0.293 328 G C 0.436 175.356 174.900 0.035 0.000 1.298 328 G CA -0.143 44.980 45.100 0.038 0.000 0.868 328 G HN 0.484 nan 8.290 nan 0.000 0.540 329 G N -0.962 107.855 108.800 0.028 0.000 2.679 329 G HA2 0.190 4.149 3.960 -0.002 0.000 0.212 329 G HA3 0.190 4.149 3.960 -0.002 0.000 0.212 329 G C 1.075 175.994 174.900 0.031 0.000 1.137 329 G CA 0.866 45.981 45.100 0.025 0.000 0.787 329 G HN 0.572 nan 8.290 nan 0.000 0.534 330 R N -0.505 120.021 120.500 0.042 0.000 2.572 330 R HA 0.402 4.741 4.340 -0.002 0.000 0.370 330 R C 0.636 176.983 176.300 0.079 0.000 1.005 330 R CA -0.120 56.010 56.100 0.050 0.000 1.146 330 R CB 0.912 31.237 30.300 0.042 0.000 1.390 330 R HN 0.199 nan 8.270 nan 0.000 0.553 331 A N 1.406 124.281 122.820 0.091 0.000 2.386 331 A HA 0.265 4.584 4.320 -0.002 0.000 0.248 331 A C -0.120 177.588 177.584 0.208 0.000 1.082 331 A CA -0.420 51.710 52.037 0.155 0.000 0.789 331 A CB 0.018 19.097 19.000 0.132 0.000 1.025 331 A HN 0.292 nan 8.150 nan 0.000 0.490 332 Y N 0.784 121.096 120.300 0.020 0.000 2.330 332 Y HA 0.590 5.139 4.550 -0.002 0.000 0.341 332 Y C 0.461 176.367 175.900 0.009 0.000 1.278 332 Y CA -1.084 57.027 58.100 0.017 0.000 1.453 332 Y CB 0.483 38.958 38.460 0.026 0.000 1.342 332 Y HN 0.779 nan 8.280 nan 0.000 0.590 333 R N 0.691 121.120 120.500 -0.117 0.000 2.888 333 R HA 0.605 4.944 4.340 -0.002 0.000 0.266 333 R C -3.244 172.906 176.300 -0.250 0.000 1.020 333 R CA -2.287 53.673 56.100 -0.233 0.000 0.963 333 R CB 1.116 31.358 30.300 -0.097 0.000 1.197 333 R HN 0.344 nan 8.270 nan 0.000 0.481 334 P HA 0.035 nan 4.420 nan 0.000 0.265 334 P C 0.536 177.772 177.300 -0.106 0.000 1.193 334 P CA 1.646 64.651 63.100 -0.158 0.000 0.765 334 P CB 0.679 32.305 31.700 -0.124 0.000 0.823 335 G N 2.408 111.160 108.800 -0.079 0.000 2.313 335 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.215 335 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.215 335 G C -0.065 174.803 174.900 -0.054 0.000 1.023 335 G CA -0.404 44.644 45.100 -0.087 0.000 0.626 335 G HN 0.498 nan 8.290 nan 0.000 0.503 336 D N 0.770 121.159 120.400 -0.019 0.000 2.488 336 D HA 0.414 5.053 4.640 -0.002 0.000 0.238 336 D C 0.339 176.683 176.300 0.073 0.000 1.138 336 D CA 0.398 54.421 54.000 0.037 0.000 0.873 336 D CB 1.628 42.489 40.800 0.100 0.000 1.183 336 D HN 0.252 nan 8.370 nan 0.000 0.458 337 V N 4.133 124.092 119.914 0.074 0.000 2.357 337 V HA 0.198 4.317 4.120 -0.002 0.000 0.284 337 V C -0.250 175.910 176.094 0.110 0.000 1.018 337 V CA -0.793 61.569 62.300 0.103 0.000 0.841 337 V CB 1.236 33.117 31.823 0.096 0.000 0.991 337 V HN 0.291 nan 8.190 nan 0.000 0.437 338 L N 4.204 125.513 121.223 0.143 0.000 2.334 338 L HA 0.563 4.902 4.340 -0.002 0.000 0.275 338 L C 0.628 177.590 176.870 0.154 0.000 1.036 338 L CA 0.138 55.065 54.840 0.145 0.000 0.807 338 L CB 1.795 43.957 42.059 0.171 0.000 1.231 338 L HN 0.553 nan 8.230 nan 0.000 0.438 339 T N 1.613 116.258 114.554 0.151 0.000 2.762 339 T HA 0.337 4.686 4.350 -0.002 0.000 0.303 339 T C 0.479 175.315 174.700 0.227 0.000 0.977 339 T CA -0.550 61.653 62.100 0.171 0.000 0.961 339 T CB 0.279 69.233 68.868 0.144 0.000 0.944 339 T HN 0.758 nan 8.240 nan 0.000 0.481 340 T N 1.549 116.229 114.554 0.210 0.000 2.802 340 T HA 0.174 4.523 4.350 -0.002 0.000 0.305 340 T C 1.669 176.467 174.700 0.164 0.000 1.053 340 T CA -0.717 61.500 62.100 0.195 0.000 1.058 340 T CB 0.540 69.579 68.868 0.284 0.000 0.988 340 T HN 0.552 nan 8.240 nan 0.000 0.539 341 M N 1.446 121.109 119.600 0.105 0.000 2.202 341 M HA -0.154 4.325 4.480 -0.002 0.000 0.262 341 M C 2.238 178.600 176.300 0.104 0.000 1.063 341 M CA 2.259 57.601 55.300 0.071 0.000 1.097 341 M CB -0.520 32.116 32.600 0.060 0.000 1.382 341 M HN 0.918 nan 8.290 nan 0.000 0.413 342 S N -1.032 114.769 115.700 0.169 0.000 2.474 342 S HA 0.080 4.549 4.470 -0.002 0.000 0.235 342 S C 1.581 176.221 174.600 0.066 0.000 0.997 342 S CA 1.010 59.284 58.200 0.123 0.000 0.949 342 S CB -0.363 62.934 63.200 0.160 0.000 0.766 342 S HN 0.811 nan 8.310 nan 0.000 0.517 343 G N 0.208 109.067 108.800 0.097 0.000 2.254 343 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.225 343 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.225 343 G C -0.074 174.863 174.900 0.062 0.000 1.003 343 G CA -0.035 45.106 45.100 0.068 0.000 0.622 343 G HN 0.613 nan 8.290 nan 0.000 0.507 344 Q N 1.781 121.611 119.800 0.050 0.000 2.364 344 Q HA 0.468 4.807 4.340 -0.002 0.000 0.267 344 Q C 0.586 176.651 176.000 0.109 0.000 0.999 344 Q CA 0.736 56.551 55.803 0.021 0.000 0.886 344 Q CB 0.700 29.366 28.738 -0.120 0.000 1.243 344 Q HN 0.532 nan 8.270 nan 0.000 0.415 345 T N -1.582 113.025 114.554 0.088 0.000 2.845 345 T HA 0.550 4.899 4.350 -0.002 0.000 0.288 345 T C -0.219 174.580 174.700 0.164 0.000 0.980 345 T CA -0.829 61.347 62.100 0.127 0.000 1.071 345 T CB 0.941 69.870 68.868 0.102 0.000 0.941 345 T HN 0.267 nan 8.240 nan 0.000 0.487 346 V N 2.793 122.835 119.914 0.213 0.000 2.487 346 V HA 0.438 4.557 4.120 -0.002 0.000 0.298 346 V C 0.076 176.305 176.094 0.224 0.000 1.028 346 V CA -0.952 61.512 62.300 0.272 0.000 0.860 346 V CB 1.558 33.621 31.823 0.400 0.000 0.991 346 V HN 1.050 nan 8.190 nan 0.000 0.427 347 E N 3.545 123.873 120.200 0.213 0.000 2.200 347 E HA 0.443 4.792 4.350 -0.002 0.000 0.283 347 E C -1.090 175.598 176.600 0.147 0.000 1.015 347 E CA -0.511 55.993 56.400 0.173 0.000 0.819 347 E CB 1.646 31.465 29.700 0.198 0.000 1.081 347 E HN 0.514 nan 8.360 nan 0.000 0.397 348 V N 7.264 127.243 119.914 0.108 0.000 2.408 348 V HA 0.047 4.166 4.120 -0.002 0.000 0.267 348 V C 1.133 177.229 176.094 0.004 0.000 1.047 348 V CA 0.013 62.351 62.300 0.063 0.000 0.937 348 V CB 0.848 32.700 31.823 0.049 0.000 0.999 348 V HN 0.838 nan 8.190 nan 0.000 0.472 349 L N 3.032 124.257 121.223 0.004 0.000 2.357 349 L HA 0.291 4.630 4.340 -0.002 0.000 0.211 349 L C 0.904 177.744 176.870 -0.051 0.000 1.075 349 L CA 0.599 55.433 54.840 -0.010 0.000 0.830 349 L CB 0.200 42.271 42.059 0.020 0.000 0.996 349 L HN 0.675 nan 8.230 nan 0.000 0.467 350 N N -0.480 118.180 118.700 -0.066 0.000 2.454 350 N HA 0.052 4.791 4.740 -0.002 0.000 0.291 350 N C 0.561 176.004 175.510 -0.112 0.000 1.079 350 N CA 0.113 53.112 53.050 -0.085 0.000 0.893 350 N CB 1.861 40.318 38.487 -0.050 0.000 1.512 350 N HN -0.053 nan 8.380 nan 0.000 0.497 351 T N -0.780 113.660 114.554 -0.190 0.000 3.113 351 T HA -0.067 4.282 4.350 -0.002 0.000 0.263 351 T C 0.919 175.625 174.700 0.010 0.000 1.143 351 T CA 0.816 62.781 62.100 -0.224 0.000 1.090 351 T CB 0.067 68.650 68.868 -0.474 0.000 0.922 351 T HN 0.355 nan 8.240 nan 0.000 0.521 352 D N 1.567 121.954 120.400 -0.022 0.000 2.349 352 D HA 0.231 4.870 4.640 -0.002 0.000 0.215 352 D C 1.042 177.334 176.300 -0.013 0.000 1.016 352 D CA 0.105 54.099 54.000 -0.010 0.000 0.870 352 D CB -0.224 40.561 40.800 -0.025 0.000 0.917 352 D HN 0.547 nan 8.370 nan 0.000 0.524 353 A N 1.114 123.923 122.820 -0.019 0.000 3.293 353 A HA 0.177 4.496 4.320 -0.002 0.000 0.282 353 A C 1.254 178.808 177.584 -0.051 0.000 1.394 353 A CA -0.392 51.611 52.037 -0.057 0.000 1.118 353 A CB -0.149 18.790 19.000 -0.100 0.000 1.133 353 A HN 0.138 nan 8.150 nan 0.000 0.627 354 E N 0.119 120.317 120.200 -0.003 0.000 2.340 354 E HA -0.005 4.344 4.350 -0.002 0.000 0.194 354 E C 1.466 178.017 176.600 -0.082 0.000 0.996 354 E CA 1.068 57.471 56.400 0.005 0.000 0.869 354 E CB -0.901 28.832 29.700 0.055 0.000 0.835 354 E HN 0.368 nan 8.360 nan 0.000 0.493 355 G N 2.962 111.716 108.800 -0.077 0.000 2.469 355 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.219 355 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.219 355 G C 1.861 176.700 174.900 -0.102 0.000 1.150 355 G CA 1.451 46.501 45.100 -0.083 0.000 0.763 355 G HN 0.473 nan 8.290 nan 0.000 0.561 356 R N 0.171 120.597 120.500 -0.124 0.000 2.189 356 R HA 0.201 4.540 4.340 -0.002 0.000 0.218 356 R C 2.192 178.440 176.300 -0.087 0.000 1.074 356 R CA 0.816 56.844 56.100 -0.120 0.000 0.991 356 R CB -0.519 29.595 30.300 -0.310 0.000 0.883 356 R HN 0.388 nan 8.270 nan 0.000 0.457 357 L N 0.776 121.920 121.223 -0.131 0.000 2.240 357 L HA -0.008 4.331 4.340 -0.002 0.000 0.211 357 L C 2.268 179.060 176.870 -0.129 0.000 1.106 357 L CA 0.305 55.102 54.840 -0.072 0.000 0.793 357 L CB -0.077 41.952 42.059 -0.050 0.000 0.927 357 L HN 0.011 nan 8.230 nan 0.000 0.446 358 V N 0.015 119.795 119.914 -0.223 0.000 2.346 358 V HA -0.195 3.924 4.120 -0.002 0.000 0.244 358 V C 2.342 178.231 176.094 -0.343 0.000 1.037 358 V CA 1.239 63.264 62.300 -0.458 0.000 1.029 358 V CB -0.092 31.341 31.823 -0.650 0.000 0.663 358 V HN 0.284 nan 8.190 nan 0.000 0.454 359 L N 0.562 121.665 121.223 -0.201 0.000 1.989 359 L HA -0.252 4.087 4.340 -0.002 0.000 0.211 359 L C 2.925 179.731 176.870 -0.107 0.000 1.071 359 L CA 2.044 56.828 54.840 -0.094 0.000 0.749 359 L CB -1.062 40.993 42.059 -0.006 0.000 0.890 359 L HN 0.659 nan 8.230 nan 0.000 0.431 360 C N -0.699 118.458 119.300 -0.237 0.000 2.385 360 C HA -0.218 4.241 4.460 -0.002 0.000 0.275 360 C C 2.285 177.047 174.990 -0.380 0.000 1.207 360 C CA 0.945 59.581 59.018 -0.636 0.000 1.760 360 C CB -1.131 25.689 27.740 -1.533 0.000 2.051 360 C HN 0.504 nan 8.230 nan 0.000 0.467 361 D N 0.915 121.201 120.400 -0.191 0.000 2.144 361 D HA -0.060 4.579 4.640 -0.002 0.000 0.199 361 D C 2.410 178.780 176.300 0.118 0.000 0.984 361 D CA 1.487 55.490 54.000 0.005 0.000 0.834 361 D CB -0.328 40.525 40.800 0.090 0.000 0.955 361 D HN 0.487 nan 8.370 nan 0.000 0.465 362 V N 0.791 120.775 119.914 0.117 0.000 2.515 362 V HA -0.155 3.964 4.120 -0.002 0.000 0.250 362 V C 2.506 178.751 176.094 0.251 0.000 1.058 362 V CA 0.892 63.308 62.300 0.194 0.000 1.064 362 V CB -0.313 31.592 31.823 0.136 0.000 0.675 362 V HN 0.209 nan 8.190 nan 0.000 0.461 363 L N -0.494 120.834 121.223 0.176 0.000 2.109 363 L HA -0.124 4.215 4.340 -0.002 0.000 0.207 363 L C 2.595 179.633 176.870 0.279 0.000 1.086 363 L CA 1.640 56.626 54.840 0.242 0.000 0.760 363 L CB -0.793 41.356 42.059 0.149 0.000 0.910 363 L HN 0.324 nan 8.230 nan 0.000 0.437 364 T N -1.323 113.354 114.554 0.205 0.000 2.770 364 T HA -0.226 4.123 4.350 -0.002 0.000 0.263 364 T C 1.689 176.489 174.700 0.166 0.000 1.039 364 T CA 1.224 63.429 62.100 0.175 0.000 1.142 364 T CB -0.332 68.633 68.868 0.161 0.000 0.868 364 T HN 0.303 nan 8.240 nan 0.000 0.435 365 Y N 2.680 123.024 120.300 0.073 0.000 2.114 365 Y HA -0.217 4.332 4.550 -0.002 0.000 0.282 365 Y C 2.285 178.180 175.900 -0.009 0.000 1.165 365 Y CA 1.496 59.612 58.100 0.027 0.000 1.148 365 Y CB -0.552 37.941 38.460 0.056 0.000 0.972 365 Y HN 0.105 nan 8.280 nan 0.000 0.504 366 V N 0.316 120.353 119.914 0.204 0.000 3.241 366 V HA -0.184 3.935 4.120 -0.002 0.000 0.269 366 V C 1.767 177.860 176.094 -0.001 0.000 1.151 366 V CA 1.665 64.048 62.300 0.138 0.000 1.158 366 V CB -1.275 30.782 31.823 0.391 0.000 0.764 366 V HN 0.675 nan 8.190 nan 0.000 0.508 367 E N 2.853 123.087 120.200 0.057 0.000 2.409 367 E HA -0.273 4.076 4.350 -0.002 0.000 0.198 367 E C 2.131 178.671 176.600 -0.100 0.000 1.024 367 E CA 1.107 57.583 56.400 0.127 0.000 0.861 367 E CB -0.475 29.333 29.700 0.180 0.000 0.788 367 E HN 0.828 nan 8.360 nan 0.000 0.521 368 R N 0.366 120.634 120.500 -0.388 0.000 2.285 368 R HA -0.061 4.278 4.340 -0.002 0.000 0.213 368 R C 0.668 176.678 176.300 -0.482 0.000 1.068 368 R CA 0.883 56.682 56.100 -0.502 0.000 1.004 368 R CB -0.349 29.491 30.300 -0.766 0.000 0.873 368 R HN 0.136 nan 8.270 nan 0.000 0.467 369 F N 1.728 121.638 119.950 -0.067 0.000 2.727 369 F HA 0.264 4.790 4.527 -0.002 0.000 0.302 369 F C -0.047 175.744 175.800 -0.015 0.000 1.097 369 F CA -0.637 57.340 58.000 -0.038 0.000 1.330 369 F CB -0.098 38.885 39.000 -0.028 0.000 1.084 369 F HN 0.027 nan 8.300 nan 0.000 0.578 370 E N 0.528 120.789 120.200 0.101 0.000 2.199 370 E HA -0.202 4.147 4.350 -0.002 0.000 0.208 370 E C -2.292 174.372 176.600 0.107 0.000 1.310 370 E CA -0.199 56.259 56.400 0.097 0.000 0.709 370 E CB -1.522 28.217 29.700 0.065 0.000 1.127 370 E HN 0.239 nan 8.360 nan 0.000 0.354 371 P HA -0.101 nan 4.420 nan 0.000 0.268 371 P C 0.589 177.916 177.300 0.045 0.000 1.208 371 P CA 0.359 63.481 63.100 0.036 0.000 0.777 371 P CB 0.906 32.543 31.700 -0.104 0.000 0.875 372 E N 1.398 121.626 120.200 0.047 0.000 2.190 372 E HA 0.054 4.403 4.350 -0.002 0.000 0.191 372 E C -0.044 176.599 176.600 0.072 0.000 0.978 372 E CA 0.537 56.974 56.400 0.062 0.000 0.839 372 E CB 0.360 30.099 29.700 0.065 0.000 0.787 372 E HN 0.563 nan 8.360 nan 0.000 0.473 373 A N 0.358 123.213 122.820 0.060 0.000 2.517 373 A HA 0.545 4.864 4.320 -0.002 0.000 0.297 373 A C -1.434 176.148 177.584 -0.004 0.000 1.050 373 A CA -0.603 51.480 52.037 0.076 0.000 0.694 373 A CB 1.905 21.006 19.000 0.170 0.000 1.277 373 A HN -0.053 nan 8.150 nan 0.000 0.400 374 V N 2.777 122.676 119.914 -0.026 0.000 2.531 374 V HA 0.548 4.667 4.120 -0.002 0.000 0.301 374 V C -0.709 175.447 176.094 0.103 0.000 1.034 374 V CA -0.184 62.087 62.300 -0.047 0.000 0.865 374 V CB 1.443 33.076 31.823 -0.317 0.000 0.995 374 V HN 0.712 nan 8.190 nan 0.000 0.424 375 I N 4.323 124.926 120.570 0.054 0.000 2.418 375 I HA 0.420 4.589 4.170 -0.002 0.000 0.287 375 I C -0.619 175.549 176.117 0.085 0.000 1.008 375 I CA -0.523 60.775 61.300 -0.003 0.000 1.104 375 I CB 2.014 39.928 38.000 -0.143 0.000 1.264 375 I HN 0.792 nan 8.210 nan 0.000 0.438 376 D N 6.085 126.588 120.400 0.172 0.000 2.193 376 D HA 0.531 5.170 4.640 -0.002 0.000 0.249 376 D C -0.890 175.493 176.300 0.138 0.000 1.034 376 D CA -0.509 53.624 54.000 0.221 0.000 0.902 376 D CB 1.875 42.901 40.800 0.378 0.000 1.182 376 D HN 0.154 nan 8.370 nan 0.000 0.436 377 V N 0.690 120.669 119.914 0.109 0.000 2.407 377 V HA 0.799 4.918 4.120 -0.002 0.000 0.291 377 V C -0.236 175.911 176.094 0.089 0.000 1.018 377 V CA -0.694 61.639 62.300 0.056 0.000 0.842 377 V CB 0.541 32.384 31.823 0.034 0.000 0.996 377 V HN 0.963 nan 8.190 nan 0.000 0.426 378 A N 2.754 125.628 122.820 0.089 0.000 2.520 378 A HA 0.778 5.097 4.320 -0.002 0.000 0.298 378 A C -0.037 177.608 177.584 0.102 0.000 1.051 378 A CA -0.517 51.588 52.037 0.114 0.000 0.690 378 A CB 1.764 20.864 19.000 0.167 0.000 1.281 378 A HN 0.896 nan 8.150 nan 0.000 0.402 379 T N 1.261 115.887 114.554 0.119 0.000 3.185 379 T HA 0.371 4.720 4.350 -0.002 0.000 0.287 379 T C 0.569 175.344 174.700 0.125 0.000 1.051 379 T CA -0.076 62.116 62.100 0.153 0.000 1.051 379 T CB 0.033 69.060 68.868 0.266 0.000 1.034 379 T HN 0.543 nan 8.240 nan 0.000 0.685 380 L N 3.120 124.409 121.223 0.109 0.000 2.349 380 L HA 0.347 4.686 4.340 -0.002 0.000 0.200 380 L C 1.104 178.016 176.870 0.071 0.000 1.064 380 L CA 0.984 55.886 54.840 0.104 0.000 0.821 380 L CB 0.294 42.459 42.059 0.177 0.000 1.027 380 L HN 0.870 nan 8.230 nan 0.000 0.476 381 T N -4.417 110.173 114.554 0.059 0.000 2.893 381 T HA 0.515 4.864 4.350 -0.002 0.000 0.293 381 T C 0.870 175.575 174.700 0.008 0.000 1.027 381 T CA -0.302 61.818 62.100 0.034 0.000 0.988 381 T CB 1.443 70.332 68.868 0.036 0.000 1.043 381 T HN 0.105 nan 8.240 nan 0.000 0.461 382 G N 0.704 109.507 108.800 0.005 0.000 2.443 382 G HA2 0.099 4.058 3.960 -0.002 0.000 0.219 382 G HA3 0.099 4.058 3.960 -0.002 0.000 0.219 382 G C 1.596 176.471 174.900 -0.041 0.000 1.131 382 G CA 0.649 45.739 45.100 -0.016 0.000 0.775 382 G HN 1.128 nan 8.290 nan 0.000 0.547 383 A N 0.121 122.927 122.820 -0.023 0.000 1.908 383 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 383 A C 2.567 180.119 177.584 -0.053 0.000 1.181 383 A CA 1.807 53.828 52.037 -0.027 0.000 0.627 383 A CB -1.256 17.743 19.000 -0.002 0.000 0.818 383 A HN 0.480 nan 8.150 nan 0.000 0.445 384 C N -0.720 118.548 119.300 -0.053 0.000 2.425 384 C HA -0.058 4.401 4.460 -0.002 0.000 0.277 384 C C 2.710 177.612 174.990 -0.146 0.000 1.280 384 C CA 1.306 60.277 59.018 -0.079 0.000 1.744 384 C CB -1.427 26.274 27.740 -0.066 0.000 1.989 384 C HN 0.444 nan 8.230 nan 0.000 0.491 385 V N 0.772 120.579 119.914 -0.178 0.000 2.407 385 V HA -0.185 3.934 4.120 -0.002 0.000 0.248 385 V C 2.173 178.103 176.094 -0.274 0.000 1.055 385 V CA 2.193 64.313 62.300 -0.300 0.000 1.049 385 V CB -0.605 31.022 31.823 -0.326 0.000 0.662 385 V HN 0.558 nan 8.190 nan 0.000 0.455 386 I N 0.308 120.774 120.570 -0.174 0.000 2.439 386 I HA -0.132 4.037 4.170 -0.002 0.000 0.251 386 I C 2.542 178.582 176.117 -0.128 0.000 1.139 386 I CA 1.231 62.448 61.300 -0.139 0.000 1.438 386 I CB -0.370 37.579 38.000 -0.085 0.000 1.085 386 I HN 0.265 nan 8.210 nan 0.000 0.427 387 A N 0.286 123.037 122.820 -0.116 0.000 1.874 387 A HA 0.063 4.381 4.320 -0.002 0.000 0.214 387 A C 1.945 179.448 177.584 -0.135 0.000 1.189 387 A CA 1.140 53.118 52.037 -0.099 0.000 0.615 387 A CB -0.274 18.688 19.000 -0.063 0.000 0.830 387 A HN 0.399 nan 8.150 nan 0.000 0.443 388 L N -1.466 119.658 121.223 -0.165 0.000 3.069 388 L HA 0.379 4.718 4.340 -0.002 0.000 0.271 388 L C 1.216 177.933 176.870 -0.254 0.000 1.201 388 L CA 0.074 54.801 54.840 -0.189 0.000 1.015 388 L CB 0.058 42.034 42.059 -0.138 0.000 1.371 388 L HN 0.615 nan 8.230 nan 0.000 0.574 389 G N 0.630 109.228 108.800 -0.336 0.000 2.575 389 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.267 389 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.267 389 G C 0.244 174.740 174.900 -0.673 0.000 1.264 389 G CA 0.176 44.953 45.100 -0.539 0.000 0.935 389 G HN 0.387 nan 8.290 nan 0.000 0.568 390 H N 0.480 119.174 119.070 -0.627 0.000 2.586 390 H HA 0.151 4.706 4.556 -0.002 0.000 0.273 390 H C 1.782 176.867 175.328 -0.405 0.000 0.997 390 H CA 0.929 56.675 56.048 -0.503 0.000 1.177 390 H CB 0.281 29.770 29.762 -0.455 0.000 1.471 390 H HN 0.601 nan 8.280 nan 0.000 0.538 391 H N -0.160 118.879 119.070 -0.052 0.000 2.516 391 H HA 0.261 4.816 4.556 -0.002 0.000 0.284 391 H C 0.713 176.000 175.328 -0.068 0.000 0.999 391 H CA 0.288 56.301 56.048 -0.058 0.000 1.303 391 H CB 1.505 31.226 29.762 -0.068 0.000 1.452 391 H HN 0.157 nan 8.280 nan 0.000 0.530 392 I N 1.431 122.002 120.570 0.001 0.000 2.498 392 I HA 0.135 4.304 4.170 -0.002 0.000 0.290 392 I C -0.105 175.989 176.117 -0.039 0.000 1.032 392 I CA -0.528 60.768 61.300 -0.007 0.000 1.073 392 I CB 2.490 40.487 38.000 -0.005 0.000 1.251 392 I HN -0.151 nan 8.210 nan 0.000 0.426 393 T N 4.166 118.704 114.554 -0.026 0.000 2.884 393 T HA 0.264 4.613 4.350 -0.002 0.000 0.298 393 T C 0.462 175.137 174.700 -0.042 0.000 0.998 393 T CA -0.303 61.762 62.100 -0.057 0.000 1.124 393 T CB 0.898 69.726 68.868 -0.067 0.000 0.931 393 T HN 0.769 nan 8.240 nan 0.000 0.531 394 G N 2.133 110.884 108.800 -0.080 0.000 2.370 394 G HA2 0.503 4.462 3.960 -0.002 0.000 0.272 394 G HA3 0.503 4.462 3.960 -0.002 0.000 0.272 394 G C -0.968 173.841 174.900 -0.151 0.000 1.208 394 G CA -0.352 44.707 45.100 -0.068 0.000 0.856 394 G HN 0.566 nan 8.290 nan 0.000 0.500 395 L N 2.479 123.630 121.223 -0.121 0.000 2.386 395 L HA 0.879 5.218 4.340 -0.002 0.000 0.271 395 L C -0.489 176.280 176.870 -0.168 0.000 0.993 395 L CA -0.991 53.733 54.840 -0.194 0.000 0.819 395 L CB 1.913 43.860 42.059 -0.186 0.000 1.294 395 L HN 0.563 nan 8.230 nan 0.000 0.414 396 M N 3.945 123.424 119.600 -0.202 0.000 2.550 396 M HA 0.920 5.399 4.480 -0.002 0.000 0.292 396 M C -0.941 175.139 176.300 -0.367 0.000 1.221 396 M CA -0.319 54.883 55.300 -0.164 0.000 0.873 396 M CB 2.497 35.102 32.600 0.007 0.000 1.727 396 M HN 0.827 nan 8.290 nan 0.000 0.459 397 A N 1.010 123.667 122.820 -0.272 0.000 2.601 397 A HA 0.646 4.965 4.320 -0.002 0.000 0.291 397 A C -1.040 176.584 177.584 0.067 0.000 1.075 397 A CA -0.759 51.089 52.037 -0.315 0.000 0.671 397 A CB 0.971 19.845 19.000 -0.209 0.000 1.277 397 A HN 0.926 nan 8.150 nan 0.000 0.417 398 N N -0.098 118.786 118.700 0.306 0.000 2.203 398 N HA 0.196 4.935 4.740 -0.002 0.000 0.207 398 N C -0.337 175.361 175.510 0.314 0.000 1.130 398 N CA 0.350 53.621 53.050 0.368 0.000 0.861 398 N CB 0.177 38.948 38.487 0.473 0.000 1.005 398 N HN 0.648 nan 8.380 nan 0.000 0.507 399 H N -0.131 119.011 119.070 0.120 0.000 3.108 399 H HA 0.423 4.978 4.556 -0.001 0.000 0.329 399 H C 0.151 175.509 175.328 0.049 0.000 0.978 399 H CA -0.721 55.382 56.048 0.090 0.000 1.413 399 H CB 0.732 30.565 29.762 0.118 0.000 1.670 399 H HN -0.151 nan 8.280 nan 0.000 0.512 400 N N 4.838 123.420 118.700 -0.195 0.000 2.094 400 N HA -0.118 4.621 4.740 -0.002 0.000 0.191 400 N C -1.146 174.256 175.510 -0.180 0.000 1.023 400 N CA 1.430 54.380 53.050 -0.167 0.000 0.857 400 N CB -0.927 37.484 38.487 -0.127 0.000 1.013 400 N HN 0.547 nan 8.380 nan 0.000 0.426 401 P HA -0.086 nan 4.420 nan 0.000 0.216 401 P C 1.789 179.101 177.300 0.020 0.000 1.153 401 P CA 0.570 63.566 63.100 -0.173 0.000 0.848 401 P CB -0.014 31.553 31.700 -0.221 0.000 0.787 402 L N -0.225 121.047 121.223 0.082 0.000 2.083 402 L HA -0.108 4.231 4.340 -0.002 0.000 0.209 402 L C 2.179 179.074 176.870 0.042 0.000 1.083 402 L CA 2.032 56.972 54.840 0.166 0.000 0.752 402 L CB -1.602 40.596 42.059 0.231 0.000 0.899 402 L HN -0.116 nan 8.230 nan 0.000 0.433 403 A N -1.410 121.404 122.820 -0.010 0.000 1.877 403 A HA -0.284 4.035 4.320 -0.002 0.000 0.216 403 A C 2.415 179.974 177.584 -0.042 0.000 1.186 403 A CA 1.713 53.705 52.037 -0.074 0.000 0.620 403 A CB -1.135 17.809 19.000 -0.094 0.000 0.822 403 A HN 0.694 nan 8.150 nan 0.000 0.443 404 H N -0.072 118.947 119.070 -0.085 0.000 2.352 404 H HA -0.118 4.437 4.556 -0.002 0.000 0.299 404 H C 2.005 177.325 175.328 -0.012 0.000 1.097 404 H CA 2.053 58.060 56.048 -0.068 0.000 1.311 404 H CB -0.063 29.660 29.762 -0.066 0.000 1.377 404 H HN 0.674 nan 8.280 nan 0.000 0.504 405 E N 0.104 120.440 120.200 0.227 0.000 2.031 405 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 405 E C 2.690 179.424 176.600 0.223 0.000 0.994 405 E CA 1.104 57.666 56.400 0.270 0.000 0.800 405 E CB -0.003 29.949 29.700 0.421 0.000 0.752 405 E HN 0.381 nan 8.360 nan 0.000 0.447 406 L N 0.776 122.044 121.223 0.074 0.000 2.046 406 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 406 L C 2.404 179.247 176.870 -0.045 0.000 1.077 406 L CA 0.583 55.389 54.840 -0.057 0.000 0.747 406 L CB -0.342 41.567 42.059 -0.251 0.000 0.896 406 L HN 0.232 nan 8.230 nan 0.000 0.432 407 I N 0.154 120.667 120.570 -0.095 0.000 2.226 407 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 407 I C 2.784 178.842 176.117 -0.100 0.000 1.100 407 I CA 1.643 62.862 61.300 -0.136 0.000 1.374 407 I CB -1.329 36.520 38.000 -0.252 0.000 1.057 407 I HN 0.205 nan 8.210 nan 0.000 0.413 408 A N 0.714 123.489 122.820 -0.075 0.000 1.930 408 A HA -0.047 4.272 4.320 -0.002 0.000 0.217 408 A C 2.566 180.161 177.584 0.018 0.000 1.175 408 A CA 1.666 53.683 52.037 -0.034 0.000 0.627 408 A CB -0.638 18.378 19.000 0.026 0.000 0.815 408 A HN 0.401 nan 8.150 nan 0.000 0.443 409 A N 0.319 123.187 122.820 0.079 0.000 1.902 409 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 409 A C 2.523 180.139 177.584 0.053 0.000 1.181 409 A CA 2.283 54.390 52.037 0.117 0.000 0.623 409 A CB -0.982 18.154 19.000 0.227 0.000 0.818 409 A HN 1.021 nan 8.150 nan 0.000 0.443 410 S N -0.255 115.453 115.700 0.014 0.000 2.399 410 S HA -0.192 4.277 4.470 -0.002 0.000 0.231 410 S C 1.645 176.225 174.600 -0.033 0.000 1.022 410 S CA 1.624 59.818 58.200 -0.010 0.000 0.983 410 S CB -0.355 62.831 63.200 -0.024 0.000 0.803 410 S HN 0.663 nan 8.310 nan 0.000 0.480 411 E N 0.720 120.889 120.200 -0.052 0.000 2.122 411 E HA -0.024 4.325 4.350 -0.002 0.000 0.190 411 E C 2.467 178.963 176.600 -0.174 0.000 0.977 411 E CA 0.877 57.224 56.400 -0.089 0.000 0.820 411 E CB -0.135 29.517 29.700 -0.080 0.000 0.770 411 E HN 0.644 nan 8.360 nan 0.000 0.462 412 Q N 0.256 119.948 119.800 -0.179 0.000 2.124 412 Q HA -0.122 4.217 4.340 -0.002 0.000 0.202 412 Q C 2.129 177.818 176.000 -0.518 0.000 0.977 412 Q CA 1.773 57.343 55.803 -0.389 0.000 0.850 412 Q CB 0.014 28.674 28.738 -0.130 0.000 0.901 412 Q HN 0.185 nan 8.270 nan 0.000 0.429 413 S N -1.173 114.431 115.700 -0.161 0.000 2.593 413 S HA 0.169 4.638 4.470 -0.002 0.000 0.217 413 S C 1.357 175.926 174.600 -0.053 0.000 0.966 413 S CA 0.231 58.411 58.200 -0.032 0.000 0.914 413 S CB 0.288 63.540 63.200 0.088 0.000 0.776 413 S HN 0.498 nan 8.310 nan 0.000 0.523 414 G N 1.389 110.124 108.800 -0.108 0.000 2.225 414 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.267 414 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.267 414 G C -0.176 174.706 174.900 -0.030 0.000 1.024 414 G CA 0.344 45.402 45.100 -0.070 0.000 0.784 414 G HN 0.630 nan 8.290 nan 0.000 0.507 415 D N -0.029 120.358 120.400 -0.021 0.000 2.607 415 D HA 0.212 4.851 4.640 -0.002 0.000 0.318 415 D C 1.034 177.329 176.300 -0.009 0.000 1.212 415 D CA -0.577 53.418 54.000 -0.009 0.000 0.861 415 D CB 0.051 40.852 40.800 0.002 0.000 1.064 415 D HN 0.403 nan 8.370 nan 0.000 0.500 416 R N 0.445 120.943 120.500 -0.004 0.000 2.698 416 R HA 0.473 4.812 4.340 -0.002 0.000 0.266 416 R C 0.076 176.390 176.300 0.024 0.000 1.026 416 R CA 0.144 56.253 56.100 0.015 0.000 1.102 416 R CB 0.852 31.172 30.300 0.034 0.000 0.978 416 R HN 0.292 nan 8.270 nan 0.000 0.436 417 A N 2.662 125.506 122.820 0.041 0.000 2.527 417 A HA 0.644 4.963 4.320 -0.002 0.000 0.293 417 A C -1.822 175.852 177.584 0.149 0.000 1.117 417 A CA -0.671 51.389 52.037 0.038 0.000 0.723 417 A CB 2.097 21.072 19.000 -0.042 0.000 1.313 417 A HN 0.777 nan 8.150 nan 0.000 0.411 418 W N 2.021 123.257 121.300 -0.107 0.000 3.211 418 W HA 0.443 5.101 4.660 -0.002 0.000 0.335 418 W C -0.729 175.728 176.519 -0.103 0.000 1.113 418 W CA -0.435 56.852 57.345 -0.097 0.000 1.235 418 W CB 1.472 30.883 29.460 -0.082 0.000 1.365 418 W HN 0.937 nan 8.180 nan 0.000 0.476 419 R N 4.542 124.732 120.500 -0.516 0.000 2.491 419 R HA 0.445 4.784 4.340 -0.002 0.000 0.283 419 R C -0.760 175.441 176.300 -0.164 0.000 1.072 419 R CA 0.203 56.110 56.100 -0.321 0.000 1.048 419 R CB 0.600 30.686 30.300 -0.357 0.000 0.983 419 R HN 0.557 nan 8.270 nan 0.000 0.450 420 L N 6.208 127.392 121.223 -0.065 0.000 2.342 420 L HA 0.579 4.918 4.340 -0.002 0.000 0.271 420 L C -1.948 174.888 176.870 -0.055 0.000 1.008 420 L CA -2.360 52.471 54.840 -0.015 0.000 0.818 420 L CB 2.171 44.227 42.059 -0.005 0.000 1.296 420 L HN 0.636 nan 8.230 nan 0.000 0.427 421 P HA 0.326 nan 4.420 nan 0.000 0.279 421 P C -0.840 176.405 177.300 -0.091 0.000 1.252 421 P CA -0.419 62.658 63.100 -0.039 0.000 0.811 421 P CB 1.708 33.422 31.700 0.024 0.000 1.035 422 L N 0.009 121.236 121.223 0.006 0.000 2.793 422 L HA 0.856 5.195 4.340 -0.002 0.000 0.242 422 L C 0.837 177.821 176.870 0.189 0.000 1.315 422 L CA -0.594 54.274 54.840 0.047 0.000 1.263 422 L CB 0.864 42.997 42.059 0.123 0.000 2.076 422 L HN 0.705 nan 8.230 nan 0.000 0.575 423 G N -0.649 108.298 108.800 0.245 0.000 2.312 423 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.347 423 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.347 423 G C -0.765 174.267 174.900 0.220 0.000 1.564 423 G CA -0.575 44.683 45.100 0.264 0.000 0.981 423 G HN 0.471 nan 8.290 nan 0.000 0.678 424 D N 0.070 120.537 120.400 0.112 0.000 2.123 424 D HA -0.061 4.578 4.640 -0.002 0.000 0.196 424 D C 2.209 178.522 176.300 0.022 0.000 0.992 424 D CA 1.683 55.718 54.000 0.058 0.000 0.833 424 D CB 0.151 40.966 40.800 0.024 0.000 0.954 424 D HN 0.686 nan 8.370 nan 0.000 0.455 425 E N -0.858 119.312 120.200 -0.050 0.000 2.153 425 E HA -0.169 4.180 4.350 -0.002 0.000 0.194 425 E C 1.779 178.261 176.600 -0.198 0.000 0.988 425 E CA 0.690 56.988 56.400 -0.170 0.000 0.811 425 E CB -0.072 29.451 29.700 -0.296 0.000 0.746 425 E HN 0.437 nan 8.360 nan 0.000 0.466 426 Y N 0.790 121.115 120.300 0.043 0.000 2.243 426 Y HA -0.110 4.439 4.550 -0.002 0.000 0.293 426 Y C 2.492 178.427 175.900 0.059 0.000 1.124 426 Y CA 0.669 58.802 58.100 0.055 0.000 1.159 426 Y CB -0.128 38.372 38.460 0.068 0.000 1.008 426 Y HN -0.058 nan 8.280 nan 0.000 0.527 427 Q N 0.699 120.618 119.800 0.199 0.000 2.112 427 Q HA -0.254 4.085 4.340 -0.002 0.000 0.206 427 Q C 1.928 177.979 176.000 0.085 0.000 0.987 427 Q CA 1.715 57.594 55.803 0.126 0.000 0.858 427 Q CB -0.424 28.361 28.738 0.077 0.000 0.905 427 Q HN 0.632 nan 8.270 nan 0.000 0.420 428 E N 0.569 120.800 120.200 0.052 0.000 2.209 428 E HA -0.189 4.160 4.350 -0.002 0.000 0.196 428 E C 1.911 178.536 176.600 0.041 0.000 0.993 428 E CA 0.667 57.083 56.400 0.027 0.000 0.819 428 E CB 0.001 29.699 29.700 -0.003 0.000 0.745 428 E HN 0.427 nan 8.360 nan 0.000 0.477 429 Q N -0.167 119.671 119.800 0.064 0.000 2.437 429 Q HA -0.081 4.258 4.340 -0.002 0.000 0.210 429 Q C 1.497 177.552 176.000 0.092 0.000 0.972 429 Q CA 0.599 56.446 55.803 0.074 0.000 0.903 429 Q CB 0.116 28.914 28.738 0.101 0.000 0.967 429 Q HN 0.347 nan 8.270 nan 0.000 0.486 430 L N 0.241 121.529 121.223 0.107 0.000 2.607 430 L HA 0.135 4.474 4.340 -0.002 0.000 0.228 430 L C 0.254 177.184 176.870 0.101 0.000 1.123 430 L CA -0.205 54.715 54.840 0.133 0.000 0.890 430 L CB 0.122 42.292 42.059 0.186 0.000 1.103 430 L HN 0.090 nan 8.230 nan 0.000 0.468 431 E N 0.767 121.005 120.200 0.063 0.000 2.442 431 E HA 0.090 4.439 4.350 -0.002 0.000 0.262 431 E C 0.069 176.692 176.600 0.037 0.000 1.004 431 E CA 0.199 56.619 56.400 0.034 0.000 0.928 431 E CB 0.797 30.502 29.700 0.008 0.000 0.937 431 E HN 0.045 nan 8.360 nan 0.000 0.446 432 S N 1.929 117.640 115.700 0.018 0.000 2.541 432 S HA 0.259 4.728 4.470 -0.002 0.000 0.280 432 S C 0.042 174.569 174.600 -0.121 0.000 1.112 432 S CA -0.862 57.347 58.200 0.015 0.000 0.925 432 S CB 1.001 64.264 63.200 0.106 0.000 1.067 432 S HN 0.452 nan 8.310 nan 0.000 0.479 433 N N 2.037 120.530 118.700 -0.344 0.000 2.467 433 N HA 0.165 4.904 4.740 -0.002 0.000 0.184 433 N C 0.112 175.130 175.510 -0.820 0.000 1.106 433 N CA 0.710 53.369 53.050 -0.651 0.000 0.892 433 N CB -0.213 37.676 38.487 -0.996 0.000 0.969 433 N HN 0.630 nan 8.380 nan 0.000 0.454 434 F N -0.728 119.238 119.950 0.027 0.000 2.746 434 F HA 0.535 5.061 4.527 -0.002 0.000 0.313 434 F C 0.824 176.644 175.800 0.034 0.000 1.095 434 F CA -0.479 57.538 58.000 0.028 0.000 1.224 434 F CB 0.388 39.405 39.000 0.029 0.000 1.060 434 F HN -0.148 nan 8.300 nan 0.000 0.584 435 A N -0.406 122.503 122.820 0.149 0.000 2.588 435 A HA 0.470 4.789 4.320 -0.002 0.000 0.290 435 A C 0.027 177.653 177.584 0.070 0.000 1.136 435 A CA -0.525 51.585 52.037 0.121 0.000 0.681 435 A CB 0.344 19.441 19.000 0.161 0.000 1.282 435 A HN -0.068 nan 8.150 nan 0.000 0.421 436 D N 0.162 120.594 120.400 0.055 0.000 2.221 436 D HA -0.033 4.606 4.640 -0.002 0.000 0.204 436 D C 0.829 177.142 176.300 0.022 0.000 0.982 436 D CA 2.413 56.420 54.000 0.012 0.000 0.857 436 D CB -0.196 40.592 40.800 -0.020 0.000 0.934 436 D HN 0.665 nan 8.370 nan 0.000 0.475 437 M N -2.533 117.115 119.600 0.080 0.000 2.732 437 M HA 0.613 5.092 4.480 -0.002 0.000 0.272 437 M C -1.978 174.445 176.300 0.205 0.000 1.203 437 M CA -1.050 54.323 55.300 0.122 0.000 0.841 437 M CB 2.261 34.924 32.600 0.105 0.000 1.685 437 M HN -0.235 nan 8.290 nan 0.000 0.492 438 A N 1.322 124.274 122.820 0.220 0.000 2.294 438 A HA 0.599 4.918 4.320 -0.002 0.000 0.330 438 A C 0.408 178.156 177.584 0.272 0.000 1.133 438 A CA -0.432 51.733 52.037 0.214 0.000 0.836 438 A CB 0.552 19.644 19.000 0.152 0.000 1.190 438 A HN 0.995 nan 8.150 nan 0.000 0.492 439 N N 0.482 119.269 118.700 0.146 0.000 2.467 439 N HA 0.016 4.755 4.740 -0.002 0.000 0.184 439 N C 0.180 175.598 175.510 -0.153 0.000 1.106 439 N CA 0.904 53.890 53.050 -0.108 0.000 0.892 439 N CB -0.326 38.045 38.487 -0.193 0.000 0.969 439 N HN 0.744 nan 8.380 nan 0.000 0.454 440 I N -6.170 114.397 120.570 -0.004 0.000 2.969 440 I HA 0.677 4.846 4.170 -0.002 0.000 0.307 440 I C 0.167 176.323 176.117 0.065 0.000 1.149 440 I CA -1.367 59.937 61.300 0.006 0.000 1.008 440 I CB 2.173 40.170 38.000 -0.005 0.000 1.232 440 I HN -0.222 nan 8.210 nan 0.000 0.435 441 G N 1.648 110.493 108.800 0.074 0.000 3.735 441 G HA2 0.616 4.575 3.960 -0.002 0.000 0.283 441 G HA3 0.616 4.575 3.960 -0.002 0.000 0.283 441 G C 0.428 175.373 174.900 0.075 0.000 1.007 441 G CA -0.128 45.027 45.100 0.092 0.000 0.821 441 G HN 1.508 nan 8.290 nan 0.000 0.505 442 G N -0.030 108.804 108.800 0.056 0.000 2.655 442 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.680 442 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.680 442 G C 0.541 175.469 174.900 0.047 0.000 1.302 442 G CA -0.194 44.934 45.100 0.047 0.000 0.872 442 G HN 0.293 nan 8.290 nan 0.000 0.540 443 R N 0.447 120.970 120.500 0.038 0.000 2.073 443 R HA 0.036 4.375 4.340 -0.002 0.000 0.229 443 R C -1.284 175.045 176.300 0.049 0.000 1.120 443 R CA 1.404 57.525 56.100 0.035 0.000 0.967 443 R CB -1.026 29.288 30.300 0.024 0.000 0.862 443 R HN 0.467 nan 8.270 nan 0.000 0.436 444 P HA 0.071 nan 4.420 nan 0.000 0.267 444 P C 0.001 177.378 177.300 0.129 0.000 1.209 444 P CA 0.751 63.899 63.100 0.080 0.000 0.763 444 P CB 0.687 32.429 31.700 0.072 0.000 0.816 445 G N 2.870 111.751 108.800 0.134 0.000 2.249 445 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.273 445 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.273 445 G C 1.178 176.131 174.900 0.088 0.000 1.036 445 G CA 0.220 45.410 45.100 0.150 0.000 0.824 445 G HN 0.776 nan 8.290 nan 0.000 0.504 446 G N 0.062 108.900 108.800 0.063 0.000 2.469 446 G HA2 0.102 4.061 3.960 -0.002 0.000 0.220 446 G HA3 0.102 4.061 3.960 -0.002 0.000 0.220 446 G C 1.898 176.823 174.900 0.042 0.000 1.136 446 G CA 2.338 47.468 45.100 0.049 0.000 0.759 446 G HN 1.608 nan 8.290 nan 0.000 0.562 447 A N 0.343 123.179 122.820 0.026 0.000 1.930 447 A HA 0.230 4.549 4.320 -0.002 0.000 0.215 447 A C 2.376 179.987 177.584 0.046 0.000 1.176 447 A CA 0.889 52.952 52.037 0.042 0.000 0.632 447 A CB -0.189 18.822 19.000 0.018 0.000 0.819 447 A HN 0.365 nan 8.150 nan 0.000 0.445 448 I N 0.422 120.969 120.570 -0.038 0.000 2.202 448 I HA -0.207 3.962 4.170 -0.002 0.000 0.242 448 I C 2.832 178.935 176.117 -0.025 0.000 1.091 448 I CA 1.824 63.043 61.300 -0.135 0.000 1.368 448 I CB -0.665 37.019 38.000 -0.528 0.000 1.058 448 I HN 0.512 nan 8.210 nan 0.000 0.410 449 T N -0.587 113.997 114.554 0.050 0.000 2.833 449 T HA -0.075 4.274 4.350 -0.002 0.000 0.269 449 T C 1.956 176.753 174.700 0.162 0.000 1.054 449 T CA 0.969 63.158 62.100 0.147 0.000 1.135 449 T CB -0.406 68.566 68.868 0.173 0.000 0.869 449 T HN 0.338 nan 8.240 nan 0.000 0.466 450 A N 1.746 124.637 122.820 0.119 0.000 1.930 450 A HA 0.298 4.617 4.320 -0.002 0.000 0.217 450 A C 2.707 180.378 177.584 0.146 0.000 1.175 450 A CA 1.465 53.569 52.037 0.112 0.000 0.627 450 A CB -1.516 17.526 19.000 0.071 0.000 0.815 450 A HN 0.600 nan 8.150 nan 0.000 0.443 451 G N -0.940 107.948 108.800 0.147 0.000 2.408 451 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.217 451 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.217 451 G C 1.568 176.639 174.900 0.284 0.000 1.150 451 G CA 1.260 46.484 45.100 0.205 0.000 0.776 451 G HN 0.507 nan 8.290 nan 0.000 0.542 452 C N -0.187 119.245 119.300 0.220 0.000 2.432 452 C HA -0.011 4.448 4.460 -0.002 0.000 0.277 452 C C 2.410 177.505 174.990 0.175 0.000 1.249 452 C CA 0.742 59.876 59.018 0.193 0.000 1.725 452 C CB -1.213 26.639 27.740 0.188 0.000 2.028 452 C HN 0.479 nan 8.230 nan 0.000 0.477 453 F N 1.518 121.522 119.950 0.090 0.000 2.065 453 F HA -0.192 4.334 4.527 -0.002 0.000 0.298 453 F C 2.137 178.029 175.800 0.152 0.000 1.112 453 F CA 1.750 59.820 58.000 0.117 0.000 1.212 453 F CB -0.502 38.564 39.000 0.110 0.000 0.975 453 F HN 0.127 nan 8.300 nan 0.000 0.476 454 L N 0.066 121.485 121.223 0.326 0.000 2.079 454 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 454 L C 2.656 179.351 176.870 -0.292 0.000 1.081 454 L CA 1.531 56.442 54.840 0.117 0.000 0.752 454 L CB -1.093 41.048 42.059 0.137 0.000 0.896 454 L HN 0.367 nan 8.230 nan 0.000 0.433 455 S N -0.422 115.040 115.700 -0.398 0.000 2.507 455 S HA -0.118 4.351 4.470 -0.002 0.000 0.235 455 S C 1.878 176.214 174.600 -0.439 0.000 0.988 455 S CA 0.447 58.252 58.200 -0.657 0.000 0.944 455 S CB -0.319 62.777 63.200 -0.173 0.000 0.762 455 S HN 0.411 nan 8.310 nan 0.000 0.526 456 R N -0.518 119.748 120.500 -0.391 0.000 2.307 456 R HA 0.181 4.520 4.340 -0.002 0.000 0.199 456 R C 0.296 176.111 176.300 -0.808 0.000 1.000 456 R CA 0.692 56.447 56.100 -0.575 0.000 1.023 456 R CB -0.202 29.668 30.300 -0.716 0.000 0.908 456 R HN 0.540 nan 8.270 nan 0.000 0.473 457 F N -0.856 118.839 119.950 -0.424 0.000 2.682 457 F HA 0.097 4.623 4.527 -0.002 0.000 0.308 457 F C 1.390 176.929 175.800 -0.435 0.000 1.093 457 F CA 0.117 57.904 58.000 -0.355 0.000 1.244 457 F CB 0.884 39.719 39.000 -0.274 0.000 1.052 457 F HN -0.123 nan 8.300 nan 0.000 0.573 458 T N -3.970 110.294 114.554 -0.482 0.000 3.252 458 T HA 0.231 4.580 4.350 -0.002 0.000 0.286 458 T C 1.443 175.763 174.700 -0.634 0.000 1.013 458 T CA -0.287 61.388 62.100 -0.708 0.000 0.914 458 T CB -0.110 68.234 68.868 -0.873 0.000 1.131 458 T HN 0.082 nan 8.240 nan 0.000 0.529 459 R N 1.247 121.472 120.500 -0.459 0.000 2.237 459 R HA 0.124 4.463 4.340 -0.002 0.000 0.219 459 R C 1.733 177.854 176.300 -0.297 0.000 1.080 459 R CA 0.853 56.770 56.100 -0.304 0.000 0.995 459 R CB -0.078 30.078 30.300 -0.240 0.000 0.875 459 R HN 0.390 nan 8.270 nan 0.000 0.462 460 K N -0.241 119.888 120.400 -0.450 0.000 2.444 460 K HA 0.014 4.333 4.320 -0.002 0.000 0.193 460 K C -0.763 175.727 176.600 -0.183 0.000 1.024 460 K CA 0.300 56.405 56.287 -0.302 0.000 1.077 460 K CB 0.434 32.793 32.500 -0.234 0.000 0.833 460 K HN 0.115 nan 8.250 nan 0.000 0.517 461 Y N -3.213 117.094 120.300 0.012 0.000 2.713 461 Y HA 0.334 4.883 4.550 -0.002 0.000 0.335 461 Y C -1.220 174.720 175.900 0.066 0.000 1.222 461 Y CA -2.314 55.804 58.100 0.030 0.000 1.061 461 Y CB -0.065 38.431 38.460 0.061 0.000 1.314 461 Y HN -0.247 nan 8.280 nan 0.000 0.453 462 N N 1.267 120.146 118.700 0.298 0.000 2.475 462 N HA 0.179 4.918 4.740 -0.002 0.000 0.267 462 N C -1.398 174.379 175.510 0.445 0.000 1.169 462 N CA 0.288 53.459 53.050 0.202 0.000 0.947 462 N CB 0.595 39.052 38.487 -0.049 0.000 1.061 462 N HN 0.877 nan 8.380 nan 0.000 0.466 463 W N 2.137 123.585 121.300 0.247 0.000 3.022 463 W HA 0.674 5.334 4.660 -0.001 0.000 0.335 463 W C -1.616 174.999 176.519 0.161 0.000 1.133 463 W CA -0.740 56.749 57.345 0.239 0.000 1.219 463 W CB 1.138 30.814 29.460 0.359 0.000 1.409 463 W HN 0.525 nan 8.180 nan 0.000 0.507 464 A N 3.564 125.992 122.820 -0.654 0.000 2.498 464 A HA 0.643 4.962 4.320 -0.002 0.000 0.298 464 A C -2.200 174.814 177.584 -0.948 0.000 1.075 464 A CA -0.655 50.866 52.037 -0.860 0.000 0.714 464 A CB 1.523 20.270 19.000 -0.421 0.000 1.299 464 A HN 0.917 nan 8.150 nan 0.000 0.407 465 H N 0.908 119.447 119.070 -0.886 0.000 2.589 465 H HA 0.703 5.258 4.556 -0.002 0.000 0.351 465 H C -1.852 173.338 175.328 -0.231 0.000 1.074 465 H CA -0.735 55.061 56.048 -0.421 0.000 1.203 465 H CB 1.020 30.625 29.762 -0.262 0.000 1.558 465 H HN 0.485 nan 8.280 nan 0.000 0.522 466 L N 4.770 125.689 121.223 -0.506 0.000 2.316 466 L HA 0.263 4.602 4.340 -0.002 0.000 0.280 466 L C -0.475 176.109 176.870 -0.477 0.000 1.006 466 L CA -0.797 53.771 54.840 -0.453 0.000 0.836 466 L CB 1.437 43.360 42.059 -0.227 0.000 1.221 466 L HN 0.659 nan 8.230 nan 0.000 0.418 467 D N 4.755 124.854 120.400 -0.502 0.000 2.347 467 D HA 0.238 4.877 4.640 -0.002 0.000 0.235 467 D C 0.531 176.755 176.300 -0.126 0.000 1.149 467 D CA -0.242 53.616 54.000 -0.236 0.000 0.850 467 D CB 1.245 41.957 40.800 -0.146 0.000 1.061 467 D HN 0.537 nan 8.370 nan 0.000 0.487 468 I N 0.927 121.462 120.570 -0.058 0.000 3.877 468 I HA 0.362 4.531 4.170 -0.002 0.000 0.332 468 I C 1.437 177.537 176.117 -0.029 0.000 1.525 468 I CA -0.621 60.653 61.300 -0.044 0.000 1.146 468 I CB 0.598 38.592 38.000 -0.010 0.000 1.137 468 I HN 0.192 nan 8.210 nan 0.000 0.424 469 A N 1.897 124.698 122.820 -0.031 0.000 1.948 469 A HA -0.075 4.244 4.320 -0.002 0.000 0.220 469 A C 2.238 179.655 177.584 -0.277 0.000 1.177 469 A CA 2.182 54.190 52.037 -0.047 0.000 0.636 469 A CB -1.054 17.930 19.000 -0.027 0.000 0.815 469 A HN 0.593 nan 8.150 nan 0.000 0.449 470 G N -1.635 107.010 108.800 -0.258 0.000 2.545 470 G HA2 0.066 4.025 3.960 -0.002 0.000 0.212 470 G HA3 0.066 4.025 3.960 -0.002 0.000 0.212 470 G C 1.484 176.246 174.900 -0.230 0.000 1.144 470 G CA 1.471 46.379 45.100 -0.319 0.000 0.813 470 G HN 0.689 nan 8.290 nan 0.000 0.531 471 T N -2.088 112.357 114.554 -0.180 0.000 3.060 471 T HA 0.483 4.832 4.350 -0.002 0.000 0.249 471 T C 2.185 176.822 174.700 -0.106 0.000 1.079 471 T CA 0.963 62.988 62.100 -0.126 0.000 1.013 471 T CB 0.603 69.423 68.868 -0.080 0.000 0.975 471 T HN 0.184 nan 8.240 nan 0.000 0.518 472 A N 0.882 123.654 122.820 -0.080 0.000 2.119 472 A HA 0.492 4.811 4.320 -0.002 0.000 0.216 472 A C 0.531 178.162 177.584 0.079 0.000 1.152 472 A CA 0.036 52.107 52.037 0.057 0.000 0.708 472 A CB -0.574 18.566 19.000 0.233 0.000 0.805 472 A HN 0.903 nan 8.150 nan 0.000 0.460 473 W N -0.825 120.308 121.300 -0.280 0.000 3.153 473 W HA 0.619 5.278 4.660 -0.001 0.000 0.316 473 W C -0.931 175.399 176.519 -0.316 0.000 1.255 473 W CA -1.151 55.923 57.345 -0.453 0.000 1.192 473 W CB 0.319 29.196 29.460 -0.972 0.000 1.400 473 W HN 0.160 nan 8.180 nan 0.000 0.568 474 R N 1.664 122.073 120.500 -0.152 0.000 2.778 474 R HA 0.875 5.214 4.340 -0.002 0.000 0.277 474 R C -0.246 176.055 176.300 0.001 0.000 0.977 474 R CA -0.386 55.562 56.100 -0.254 0.000 0.950 474 R CB 1.989 32.178 30.300 -0.185 0.000 1.165 474 R HN 0.746 nan 8.270 nan 0.000 0.474 475 S N 0.548 116.210 115.700 -0.064 0.000 2.694 475 S HA 0.880 5.349 4.470 -0.002 0.000 0.286 475 S C 0.627 175.247 174.600 0.034 0.000 1.080 475 S CA -0.264 57.997 58.200 0.102 0.000 0.953 475 S CB 0.778 64.076 63.200 0.164 0.000 1.313 475 S HN 1.297 nan 8.310 nan 0.000 0.555 476 G N 1.040 109.873 108.800 0.055 0.000 2.632 476 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.224 476 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.224 476 G C 0.288 175.216 174.900 0.046 0.000 1.341 476 G CA 0.463 45.584 45.100 0.035 0.000 0.880 476 G HN 0.938 nan 8.290 nan 0.000 0.566 477 K N 0.050 120.471 120.400 0.035 0.000 2.103 477 K HA 0.203 4.522 4.320 -0.002 0.000 0.207 477 K C 2.401 179.030 176.600 0.049 0.000 1.048 477 K CA 2.824 59.135 56.287 0.040 0.000 0.930 477 K CB -0.656 31.862 32.500 0.031 0.000 0.716 477 K HN 1.511 nan 8.250 nan 0.000 0.444 478 A N 0.710 123.555 122.820 0.042 0.000 2.532 478 A HA 0.112 4.431 4.320 -0.002 0.000 0.273 478 A C -0.098 177.522 177.584 0.061 0.000 1.342 478 A CA -0.416 51.651 52.037 0.049 0.000 0.929 478 A CB -0.525 18.494 19.000 0.032 0.000 1.051 478 A HN 0.204 nan 8.150 nan 0.000 0.521 479 K N 0.776 121.226 120.400 0.083 0.000 2.530 479 K HA 0.240 4.559 4.320 -0.002 0.000 0.280 479 K C 0.246 176.926 176.600 0.133 0.000 1.004 479 K CA 1.217 57.583 56.287 0.131 0.000 1.071 479 K CB -0.017 32.578 32.500 0.159 0.000 0.876 479 K HN 0.590 nan 8.250 nan 0.000 0.487 480 G N 1.399 110.268 108.800 0.115 0.000 2.384 480 G HA2 0.398 4.357 3.960 -0.002 0.000 0.300 480 G HA3 0.398 4.357 3.960 -0.002 0.000 0.300 480 G C -1.540 173.263 174.900 -0.163 0.000 1.582 480 G CA -0.406 44.725 45.100 0.051 0.000 0.875 480 G HN 0.736 nan 8.290 nan 0.000 0.628 481 A N 0.027 122.701 122.820 -0.243 0.000 2.407 481 A HA 0.634 4.953 4.320 -0.002 0.000 0.248 481 A C 1.591 179.063 177.584 -0.187 0.000 1.082 481 A CA 0.979 52.831 52.037 -0.309 0.000 0.785 481 A CB 0.390 19.309 19.000 -0.135 0.000 1.020 481 A HN 1.992 nan 8.150 nan 0.000 0.489 482 T N -1.539 112.933 114.554 -0.137 0.000 3.037 482 T HA 0.408 4.757 4.350 -0.002 0.000 0.252 482 T C 1.388 176.025 174.700 -0.105 0.000 1.073 482 T CA 1.104 63.133 62.100 -0.119 0.000 1.091 482 T CB 0.057 68.873 68.868 -0.087 0.000 0.935 482 T HN 2.403 nan 8.240 nan 0.000 0.488 483 G N 1.908 110.665 108.800 -0.072 0.000 2.176 483 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.253 483 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.253 483 G C 0.187 175.080 174.900 -0.011 0.000 0.979 483 G CA -0.109 44.969 45.100 -0.037 0.000 0.641 483 G HN 0.698 nan 8.290 nan 0.000 0.530 484 R N 0.824 121.313 120.500 -0.017 0.000 2.539 484 R HA 0.428 4.767 4.340 -0.002 0.000 0.275 484 R C -1.993 174.309 176.300 0.002 0.000 1.077 484 R CA -0.933 55.160 56.100 -0.010 0.000 1.097 484 R CB 0.890 31.176 30.300 -0.022 0.000 1.018 484 R HN 0.130 nan 8.270 nan 0.000 0.483 485 P HA 0.087 nan 4.420 nan 0.000 0.221 485 P C 0.520 177.824 177.300 0.005 0.000 1.854 485 P CA -0.057 63.039 63.100 -0.007 0.000 0.985 485 P CB 0.398 32.082 31.700 -0.026 0.000 1.711 486 V N 1.438 121.360 119.914 0.014 0.000 2.255 486 V HA -0.296 3.823 4.120 -0.002 0.000 0.247 486 V C 2.737 178.846 176.094 0.024 0.000 1.051 486 V CA 2.735 65.046 62.300 0.019 0.000 1.018 486 V CB -1.341 30.495 31.823 0.023 0.000 0.641 486 V HN 0.270 nan 8.190 nan 0.000 0.445 487 A N -0.407 122.428 122.820 0.026 0.000 1.892 487 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 487 A C 2.289 179.910 177.584 0.062 0.000 1.188 487 A CA 2.370 54.434 52.037 0.045 0.000 0.631 487 A CB -0.663 18.363 19.000 0.043 0.000 0.822 487 A HN 0.541 nan 8.150 nan 0.000 0.447 488 L N -0.604 120.645 121.223 0.043 0.000 2.012 488 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 488 L C 2.419 179.341 176.870 0.088 0.000 1.073 488 L CA 1.668 56.538 54.840 0.051 0.000 0.748 488 L CB -0.260 41.802 42.059 0.006 0.000 0.891 488 L HN 0.440 nan 8.230 nan 0.000 0.431 489 L N -0.209 121.051 121.223 0.062 0.000 2.093 489 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 489 L C 2.870 179.830 176.870 0.149 0.000 1.085 489 L CA 1.057 55.956 54.840 0.099 0.000 0.755 489 L CB -0.810 41.274 42.059 0.041 0.000 0.904 489 L HN 0.373 nan 8.230 nan 0.000 0.435 490 A N -0.434 122.434 122.820 0.079 0.000 1.902 490 A HA -0.273 4.046 4.320 -0.002 0.000 0.217 490 A C 2.212 179.830 177.584 0.057 0.000 1.181 490 A CA 1.767 53.826 52.037 0.035 0.000 0.623 490 A CB -0.503 18.497 19.000 -0.001 0.000 0.818 490 A HN 0.369 nan 8.150 nan 0.000 0.443 491 Q N -1.012 118.858 119.800 0.118 0.000 2.084 491 Q HA -0.161 4.178 4.340 -0.002 0.000 0.202 491 Q C 1.688 177.778 176.000 0.150 0.000 0.978 491 Q CA 2.041 57.940 55.803 0.161 0.000 0.844 491 Q CB -0.639 28.232 28.738 0.221 0.000 0.898 491 Q HN 0.625 nan 8.270 nan 0.000 0.426 492 F N -0.087 119.884 119.950 0.036 0.000 2.126 492 F HA -0.165 4.361 4.527 -0.002 0.000 0.299 492 F C 1.508 177.320 175.800 0.021 0.000 1.096 492 F CA 1.439 59.456 58.000 0.028 0.000 1.255 492 F CB -0.190 38.817 39.000 0.012 0.000 0.997 492 F HN 0.121 nan 8.300 nan 0.000 0.479 493 L N -0.509 120.673 121.223 -0.068 0.000 2.072 493 L HA -0.195 4.144 4.340 -0.002 0.000 0.205 493 L C 2.535 179.308 176.870 -0.162 0.000 1.079 493 L CA 0.955 55.700 54.840 -0.159 0.000 0.752 493 L CB -0.775 41.265 42.059 -0.032 0.000 0.906 493 L HN 0.224 nan 8.230 nan 0.000 0.436 494 L N -0.137 121.022 121.223 -0.107 0.000 2.012 494 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 494 L C 2.441 179.291 176.870 -0.033 0.000 1.073 494 L CA 1.230 56.017 54.840 -0.090 0.000 0.748 494 L CB -0.583 41.410 42.059 -0.110 0.000 0.891 494 L HN 0.350 nan 8.230 nan 0.000 0.431 495 N N -0.221 118.449 118.700 -0.050 0.000 2.104 495 N HA -0.171 4.568 4.740 -0.002 0.000 0.190 495 N C 1.866 177.293 175.510 -0.137 0.000 1.024 495 N CA 1.091 54.105 53.050 -0.061 0.000 0.853 495 N CB -0.279 38.171 38.487 -0.061 0.000 1.008 495 N HN 0.170 nan 8.380 nan 0.000 0.424 496 R N 0.605 120.943 120.500 -0.270 0.000 2.189 496 R HA 0.108 4.447 4.340 -0.002 0.000 0.223 496 R C 1.514 177.741 176.300 -0.122 0.000 1.092 496 R CA 0.576 56.527 56.100 -0.247 0.000 0.989 496 R CB -0.484 29.586 30.300 -0.382 0.000 0.876 496 R HN 0.205 nan 8.270 nan 0.000 0.457 497 A N -0.397 122.371 122.820 -0.087 0.000 2.238 497 A HA 0.259 4.578 4.320 -0.002 0.000 0.208 497 A C 1.351 178.937 177.584 0.004 0.000 1.177 497 A CA 0.939 52.959 52.037 -0.028 0.000 0.804 497 A CB 0.038 19.027 19.000 -0.019 0.000 0.823 497 A HN 0.388 nan 8.150 nan 0.000 0.482 498 G N -1.922 106.874 108.800 -0.006 0.000 2.176 498 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.232 498 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.232 498 G C 0.043 174.953 174.900 0.016 0.000 0.986 498 G CA 0.013 45.111 45.100 -0.003 0.000 0.643 498 G HN 0.610 nan 8.290 nan 0.000 0.522 499 F N 3.248 123.153 119.950 -0.076 0.000 2.571 499 F HA 0.273 4.799 4.527 -0.002 0.000 0.384 499 F C 1.633 177.373 175.800 -0.101 0.000 1.058 499 F CA 0.094 58.043 58.000 -0.084 0.000 1.200 499 F CB 0.348 39.293 39.000 -0.091 0.000 1.077 499 F HN 0.161 nan 8.300 nan 0.000 0.558 500 N N 4.139 122.249 118.700 -0.984 0.000 2.084 500 N HA -0.110 4.629 4.740 -0.002 0.000 0.190 500 N C 1.937 176.998 175.510 -0.748 0.000 1.030 500 N CA 1.314 53.923 53.050 -0.734 0.000 0.849 500 N CB -0.559 37.548 38.487 -0.633 0.000 1.012 500 N HN 0.902 nan 8.380 nan 0.000 0.423 501 G N 1.175 109.150 108.800 -1.374 0.000 2.609 501 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.235 501 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.235 501 G C 0.927 175.536 174.900 -0.486 0.000 1.177 501 G CA 0.820 45.452 45.100 -0.780 0.000 0.707 501 G HN 0.470 nan 8.290 nan 0.000 0.513 502 E N 1.647 121.661 120.200 -0.309 0.000 2.476 502 E HA 0.491 4.840 4.350 -0.002 0.000 0.191 502 E C 0.645 177.140 176.600 -0.174 0.000 1.064 502 E CA 0.891 57.203 56.400 -0.147 0.000 0.866 502 E CB -0.042 29.615 29.700 -0.072 0.000 0.952 502 E HN 0.683 nan 8.360 nan 0.000 0.492 503 E N 0.000 120.023 120.200 -0.295 0.000 2.725 503 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 503 E CA 0.000 56.268 56.400 -0.220 0.000 0.976 503 E CB 0.000 29.622 29.700 -0.129 0.000 0.812 503 E HN 0.000 nan 8.360 nan 0.000 0.440