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 1nvb_1_A DATA FIRST_RESID 3 DATA SEQUENCE NPTKISILGR ESIIADFGLW RNYVAKDLIS DCSSTTYVLV TDTNIGSIYT DATA SEQUENCE PSFEEAFRKR AAEITPSPRL LIYNRPPGEV SKSRQTKADI EDWMLSQNPP DATA SEQUENCE CGRDTVVIAL GGGVIGDLTG FVASTYMRGV RYVQVPTTLL AMVDSSIGGK DATA SEQUENCE TAIDTPLGKN LIGAIWQPTK IYIDLEFLET LPVREFINGM AEVIKTAAIS DATA SEQUENCE SEEEFTALEE NAETILKAVR REVTPGEHRF EGTEEILKAR ILASARHKAY DATA SEQUENCE VVSADEREGG LRNLLNWGHS IGHAIEAILT PQILHGECVA IGMVKEAELA DATA SEQUENCE RHLGILKGVA VSRIVKCLAA YGLPTSLKDA RIRKLTAGKH CSVDQLMFNM DATA SEQUENCE ALDKKNDGPK KKIVLLSAIG TPYETRASVV ANEDIRVVLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.499 175.510 -0.018 0.000 1.280 3 N CA 0.000 53.050 53.050 0.001 0.000 0.885 3 N CB 0.000 38.487 38.487 0.001 0.000 1.341 4 P HA 0.187 nan 4.420 nan 0.000 0.269 4 P C -1.078 176.185 177.300 -0.062 0.000 1.252 4 P CA 0.248 63.292 63.100 -0.093 0.000 0.780 4 P CB 0.111 31.701 31.700 -0.184 0.000 0.829 5 T N 4.538 119.059 114.554 -0.054 0.000 2.834 5 T HA 0.166 4.516 4.350 -0.000 0.000 0.298 5 T C 0.276 174.950 174.700 -0.043 0.000 0.966 5 T CA -0.114 61.963 62.100 -0.039 0.000 1.141 5 T CB 0.233 69.079 68.868 -0.037 0.000 0.905 5 T HN 0.237 nan 8.240 nan 0.000 0.535 6 K N 3.079 123.462 120.400 -0.029 0.000 2.259 6 K HA 0.687 5.007 4.320 -0.000 0.000 0.252 6 K C -0.752 175.835 176.600 -0.023 0.000 0.936 6 K CA -0.736 55.536 56.287 -0.026 0.000 0.810 6 K CB 2.059 34.552 32.500 -0.011 0.000 1.143 6 K HN 0.453 nan 8.250 nan 0.000 0.427 7 I N 0.945 121.497 120.570 -0.029 0.000 2.582 7 I HA 0.192 4.362 4.170 -0.000 0.000 0.292 7 I C -0.518 175.581 176.117 -0.030 0.000 1.066 7 I CA -0.658 60.627 61.300 -0.025 0.000 1.053 7 I CB 2.358 40.342 38.000 -0.027 0.000 1.241 7 I HN 0.456 nan 8.210 nan 0.000 0.421 8 S N 6.043 121.730 115.700 -0.021 0.000 2.525 8 S HA 0.634 5.104 4.470 -0.000 0.000 0.278 8 S C -0.496 174.084 174.600 -0.034 0.000 1.234 8 S CA -0.420 57.763 58.200 -0.028 0.000 1.058 8 S CB 1.095 64.284 63.200 -0.018 0.000 0.983 8 S HN 0.467 nan 8.310 nan 0.000 0.495 9 I N 3.577 124.116 120.570 -0.052 0.000 2.569 9 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 9 I C -0.794 175.280 176.117 -0.071 0.000 1.088 9 I CA -1.018 60.244 61.300 -0.062 0.000 1.047 9 I CB 0.913 38.869 38.000 -0.073 0.000 1.237 9 I HN 0.731 nan 8.210 nan 0.000 0.421 10 L N 7.804 128.984 121.223 -0.073 0.000 3.597 10 L HA -0.210 4.130 4.340 -0.000 0.000 0.440 10 L C 0.809 177.641 176.870 -0.063 0.000 1.277 10 L CA 0.809 55.605 54.840 -0.074 0.000 0.852 10 L CB -1.863 40.146 42.059 -0.083 0.000 1.708 10 L HN 1.125 nan 8.230 nan 0.000 0.885 11 G N 0.282 109.052 108.800 -0.051 0.000 2.324 11 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.292 11 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.292 11 G C 0.029 174.904 174.900 -0.041 0.000 1.079 11 G CA 0.599 45.675 45.100 -0.040 0.000 1.026 11 G HN 0.707 nan 8.290 nan 0.000 0.506 12 R N -0.792 119.683 120.500 -0.042 0.000 3.513 12 R HA 0.123 4.463 4.340 -0.000 0.000 0.243 12 R C -0.829 175.443 176.300 -0.046 0.000 1.033 12 R CA -0.663 55.411 56.100 -0.044 0.000 1.083 12 R CB 0.474 30.740 30.300 -0.057 0.000 1.246 12 R HN 0.224 nan 8.270 nan 0.000 0.526 13 E N 1.560 121.740 120.200 -0.034 0.000 2.467 13 E HA 0.050 4.400 4.350 -0.000 0.000 0.321 13 E C 0.475 177.047 176.600 -0.048 0.000 1.388 13 E CA 0.039 56.420 56.400 -0.031 0.000 1.508 13 E CB 0.275 29.970 29.700 -0.010 0.000 1.250 13 E HN 0.536 nan 8.360 nan 0.000 0.500 14 S N 0.323 115.976 115.700 -0.078 0.000 2.470 14 S HA 0.060 4.530 4.470 -0.000 0.000 0.225 14 S C 0.915 175.420 174.600 -0.158 0.000 1.006 14 S CA 0.035 58.162 58.200 -0.121 0.000 0.934 14 S CB 0.218 63.331 63.200 -0.144 0.000 0.778 14 S HN 0.259 nan 8.310 nan 0.000 0.517 15 I N 2.186 122.684 120.570 -0.119 0.000 2.365 15 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 15 I C -0.632 175.433 176.117 -0.088 0.000 1.004 15 I CA -0.327 60.901 61.300 -0.121 0.000 1.311 15 I CB 1.015 38.962 38.000 -0.088 0.000 1.401 15 I HN 0.110 nan 8.210 nan 0.000 0.491 16 I N 5.992 126.509 120.570 -0.090 0.000 2.534 16 I HA 0.529 4.699 4.170 -0.000 0.000 0.286 16 I C -0.455 175.646 176.117 -0.027 0.000 1.094 16 I CA -0.390 60.886 61.300 -0.040 0.000 1.055 16 I CB 1.901 39.923 38.000 0.037 0.000 1.225 16 I HN 0.598 nan 8.210 nan 0.000 0.435 17 A N 4.267 127.050 122.820 -0.063 0.000 2.365 17 A HA 0.927 5.247 4.320 -0.000 0.000 0.318 17 A C -1.114 176.397 177.584 -0.121 0.000 1.091 17 A CA -0.247 51.739 52.037 -0.084 0.000 0.763 17 A CB 1.973 20.915 19.000 -0.097 0.000 1.248 17 A HN 0.721 nan 8.150 nan 0.000 0.442 18 D N -0.410 119.890 120.400 -0.167 0.000 2.940 18 D HA 0.294 4.934 4.640 -0.000 0.000 0.304 18 D C -1.730 174.429 176.300 -0.234 0.000 1.255 18 D CA -0.437 53.462 54.000 -0.168 0.000 0.734 18 D CB 0.100 40.841 40.800 -0.098 0.000 1.261 18 D HN 0.253 nan 8.370 nan 0.000 0.436 19 F N 1.053 120.976 119.950 -0.046 0.000 2.396 19 F HA 0.501 5.028 4.527 -0.000 0.000 0.343 19 F C 1.738 177.510 175.800 -0.047 0.000 1.104 19 F CA 0.937 58.908 58.000 -0.048 0.000 1.161 19 F CB 1.672 40.640 39.000 -0.053 0.000 1.146 19 F HN 0.589 nan 8.300 nan 0.000 0.522 20 G N 3.674 112.545 108.800 0.119 0.000 2.273 20 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.280 20 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.280 20 G C 0.830 175.771 174.900 0.070 0.000 1.047 20 G CA 0.364 45.506 45.100 0.070 0.000 0.869 20 G HN 0.704 nan 8.290 nan 0.000 0.502 21 L N -1.474 119.783 121.223 0.057 0.000 2.109 21 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 21 L C 2.662 179.653 176.870 0.202 0.000 1.086 21 L CA 1.480 56.396 54.840 0.127 0.000 0.760 21 L CB -0.293 41.849 42.059 0.137 0.000 0.910 21 L HN 0.646 nan 8.230 nan 0.000 0.437 22 W N 1.377 122.635 121.300 -0.070 0.000 2.318 22 W HA -0.268 4.392 4.660 -0.000 0.000 0.313 22 W C 2.618 179.189 176.519 0.087 0.000 1.221 22 W CA 1.373 58.700 57.345 -0.030 0.000 1.266 22 W CB -0.043 29.321 29.460 -0.160 0.000 1.150 22 W HN 0.110 nan 8.180 nan 0.000 0.496 23 R N 0.191 120.746 120.500 0.091 0.000 2.075 23 R HA -0.147 4.193 4.340 -0.000 0.000 0.230 23 R C 0.558 176.850 176.300 -0.013 0.000 1.140 23 R CA 1.739 57.842 56.100 0.006 0.000 0.928 23 R CB -0.803 29.536 30.300 0.065 0.000 0.834 23 R HN 0.246 nan 8.270 nan 0.000 0.429 24 N N -0.926 117.802 118.700 0.047 0.000 2.904 24 N HA 0.054 4.794 4.740 -0.000 0.000 0.257 24 N C -0.635 174.972 175.510 0.162 0.000 1.363 24 N CA -0.151 52.932 53.050 0.056 0.000 0.856 24 N CB 1.039 39.556 38.487 0.050 0.000 1.166 24 N HN 0.337 nan 8.380 nan 0.000 0.499 25 Y N 0.084 120.355 120.300 -0.049 0.000 2.873 25 Y HA -0.050 4.500 4.550 -0.000 0.000 0.181 25 Y C 1.071 176.914 175.900 -0.096 0.000 0.982 25 Y CA 0.133 58.208 58.100 -0.041 0.000 1.663 25 Y CB -0.313 38.145 38.460 -0.003 0.000 1.298 25 Y HN -0.060 nan 8.280 nan 0.000 0.350 26 V N 2.192 122.026 119.914 -0.132 0.000 2.218 26 V HA -0.446 3.674 4.120 -0.000 0.000 0.251 26 V C 2.589 178.591 176.094 -0.154 0.000 1.057 26 V CA 3.038 65.112 62.300 -0.376 0.000 1.022 26 V CB -1.592 30.082 31.823 -0.249 0.000 0.645 26 V HN 0.627 nan 8.190 nan 0.000 0.451 27 A N -0.791 122.042 122.820 0.021 0.000 1.917 27 A HA -0.345 3.975 4.320 -0.000 0.000 0.219 27 A C 2.329 179.806 177.584 -0.178 0.000 1.182 27 A CA 2.605 54.613 52.037 -0.049 0.000 0.633 27 A CB -0.597 18.227 19.000 -0.292 0.000 0.819 27 A HN 0.595 nan 8.150 nan 0.000 0.448 28 K N -0.747 119.523 120.400 -0.217 0.000 2.002 28 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 28 K C 1.862 178.324 176.600 -0.230 0.000 1.048 28 K CA 1.853 58.004 56.287 -0.228 0.000 0.930 28 K CB -0.285 32.083 32.500 -0.219 0.000 0.714 28 K HN 0.448 nan 8.250 nan 0.000 0.438 29 D N 0.248 120.436 120.400 -0.353 0.000 2.117 29 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 29 D C 1.970 178.259 176.300 -0.018 0.000 0.987 29 D CA 0.977 54.821 54.000 -0.260 0.000 0.829 29 D CB 0.057 40.615 40.800 -0.402 0.000 0.961 29 D HN 0.163 nan 8.370 nan 0.000 0.460 30 L N -0.154 121.089 121.223 0.034 0.000 1.989 30 L HA -0.202 4.137 4.340 -0.000 0.000 0.211 30 L C 2.357 179.334 176.870 0.179 0.000 1.071 30 L CA 0.781 55.730 54.840 0.182 0.000 0.749 30 L CB -0.415 41.754 42.059 0.184 0.000 0.890 30 L HN 0.155 nan 8.230 nan 0.000 0.431 31 I N -0.348 120.236 120.570 0.024 0.000 2.361 31 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 31 I C 2.668 178.819 176.117 0.057 0.000 1.133 31 I CA 1.645 62.967 61.300 0.036 0.000 1.413 31 I CB -0.282 37.631 38.000 -0.145 0.000 1.073 31 I HN 0.364 nan 8.210 nan 0.000 0.424 32 S N -0.613 115.098 115.700 0.019 0.000 2.339 32 S HA -0.047 4.422 4.470 -0.000 0.000 0.213 32 S C 1.774 176.404 174.600 0.049 0.000 1.033 32 S CA 0.767 58.978 58.200 0.018 0.000 0.950 32 S CB -0.642 62.549 63.200 -0.015 0.000 0.893 32 S HN 0.278 nan 8.310 nan 0.000 0.492 33 D N 1.081 121.516 120.400 0.057 0.000 2.149 33 D HA 0.076 4.716 4.640 -0.000 0.000 0.201 33 D C 0.512 176.870 176.300 0.097 0.000 0.972 33 D CA 0.847 54.888 54.000 0.070 0.000 0.835 33 D CB -0.324 40.519 40.800 0.072 0.000 0.966 33 D HN 0.425 nan 8.370 nan 0.000 0.476 34 C N 1.422 120.814 119.300 0.153 0.000 2.541 34 C HA 0.401 4.860 4.460 -0.000 0.000 0.405 34 C C 0.652 175.782 174.990 0.233 0.000 1.345 34 C CA -1.280 57.854 59.018 0.193 0.000 1.677 34 C CB -1.730 26.177 27.740 0.278 0.000 2.361 34 C HN 0.152 nan 8.230 nan 0.000 0.583 35 S N 1.810 117.605 115.700 0.157 0.000 2.575 35 S HA 0.316 4.786 4.470 -0.000 0.000 0.295 35 S C 0.046 174.697 174.600 0.085 0.000 1.267 35 S CA 0.696 58.986 58.200 0.150 0.000 1.074 35 S CB 0.329 63.581 63.200 0.087 0.000 0.829 35 S HN 0.796 nan 8.310 nan 0.000 0.497 36 S N 2.003 117.746 115.700 0.072 0.000 2.611 36 S HA 0.536 5.005 4.470 -0.000 0.000 0.268 36 S C 0.477 175.060 174.600 -0.029 0.000 1.156 36 S CA 0.033 58.159 58.200 -0.123 0.000 0.817 36 S CB 0.923 63.825 63.200 -0.496 0.000 1.122 36 S HN 1.079 nan 8.310 nan 0.000 0.466 37 T N -0.968 113.558 114.554 -0.047 0.000 2.990 37 T HA 0.353 4.702 4.350 -0.000 0.000 0.250 37 T C 0.236 174.982 174.700 0.077 0.000 1.041 37 T CA 0.285 62.422 62.100 0.063 0.000 1.010 37 T CB 0.050 68.944 68.868 0.044 0.000 1.003 37 T HN 0.513 nan 8.240 nan 0.000 0.499 38 T N 1.921 116.435 114.554 -0.067 0.000 2.937 38 T HA 0.566 4.915 4.350 -0.000 0.000 0.297 38 T C -1.928 172.685 174.700 -0.146 0.000 0.991 38 T CA -0.477 61.614 62.100 -0.014 0.000 0.990 38 T CB 1.008 69.868 68.868 -0.013 0.000 0.991 38 T HN 0.211 nan 8.240 nan 0.000 0.440 39 Y N 1.353 121.702 120.300 0.082 0.000 2.364 39 Y HA 0.623 5.173 4.550 -0.000 0.000 0.340 39 Y C -0.131 175.802 175.900 0.056 0.000 0.975 39 Y CA -1.088 57.057 58.100 0.075 0.000 1.089 39 Y CB 1.625 40.111 38.460 0.042 0.000 1.192 39 Y HN 0.313 nan 8.280 nan 0.000 0.454 40 V N 5.340 125.390 119.914 0.227 0.000 2.378 40 V HA 0.322 4.442 4.120 -0.000 0.000 0.288 40 V C -0.573 175.652 176.094 0.219 0.000 1.016 40 V CA -0.902 61.536 62.300 0.231 0.000 0.840 40 V CB 1.754 33.698 31.823 0.202 0.000 0.994 40 V HN 0.661 nan 8.190 nan 0.000 0.431 41 L N 6.525 127.880 121.223 0.219 0.000 2.257 41 L HA 0.643 4.983 4.340 -0.000 0.000 0.290 41 L C -0.801 176.145 176.870 0.126 0.000 1.044 41 L CA -0.272 54.675 54.840 0.178 0.000 0.810 41 L CB 1.331 43.518 42.059 0.212 0.000 1.193 41 L HN 0.445 nan 8.230 nan 0.000 0.425 42 V N 4.630 124.591 119.914 0.079 0.000 2.435 42 V HA 0.688 4.808 4.120 -0.000 0.000 0.290 42 V C 0.128 176.237 176.094 0.025 0.000 1.030 42 V CA -0.198 62.130 62.300 0.047 0.000 0.881 42 V CB 1.584 33.398 31.823 -0.016 0.000 0.983 42 V HN 0.909 nan 8.190 nan 0.000 0.445 43 T N 2.586 117.160 114.554 0.034 0.000 2.658 43 T HA 0.422 4.772 4.350 -0.000 0.000 0.305 43 T C -1.931 172.767 174.700 -0.003 0.000 1.551 43 T CA -0.268 61.827 62.100 -0.008 0.000 0.985 43 T CB 1.848 70.706 68.868 -0.017 0.000 1.731 43 T HN 0.934 nan 8.240 nan 0.000 0.486 44 D N -0.864 119.525 120.400 -0.018 0.000 2.506 44 D HA 0.515 5.154 4.640 -0.000 0.000 0.254 44 D C 1.213 177.500 176.300 -0.021 0.000 1.089 44 D CA -0.220 53.766 54.000 -0.024 0.000 1.050 44 D CB 0.390 41.179 40.800 -0.019 0.000 1.221 44 D HN 0.397 nan 8.370 nan 0.000 0.589 45 T N -0.571 113.964 114.554 -0.031 0.000 2.720 45 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 45 T C 1.380 176.079 174.700 -0.002 0.000 1.037 45 T CA 1.302 63.388 62.100 -0.023 0.000 1.144 45 T CB -0.494 68.355 68.868 -0.032 0.000 0.864 45 T HN 0.385 nan 8.240 nan 0.000 0.444 46 N N 1.652 120.354 118.700 0.004 0.000 2.004 46 N HA -0.032 4.707 4.740 -0.000 0.000 0.196 46 N C 2.042 177.573 175.510 0.036 0.000 1.064 46 N CA 1.360 54.420 53.050 0.017 0.000 0.855 46 N CB -0.668 37.832 38.487 0.021 0.000 1.056 46 N HN 0.364 nan 8.380 nan 0.000 0.423 47 I N 1.269 121.871 120.570 0.055 0.000 2.118 47 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 47 I C 2.648 178.857 176.117 0.154 0.000 1.070 47 I CA 1.619 62.995 61.300 0.127 0.000 1.327 47 I CB -1.172 36.858 38.000 0.050 0.000 1.034 47 I HN 0.179 nan 8.210 nan 0.000 0.405 48 G N 1.245 110.100 108.800 0.093 0.000 2.586 48 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.218 48 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.218 48 G C 1.720 176.686 174.900 0.110 0.000 1.216 48 G CA 1.623 46.789 45.100 0.110 0.000 0.786 48 G HN 0.543 nan 8.290 nan 0.000 0.583 49 S N 0.137 115.869 115.700 0.054 0.000 2.528 49 S HA 0.036 4.506 4.470 -0.000 0.000 0.244 49 S C 2.042 176.646 174.600 0.008 0.000 0.982 49 S CA 1.269 59.489 58.200 0.034 0.000 0.953 49 S CB -0.272 62.934 63.200 0.011 0.000 0.754 49 S HN 0.463 nan 8.310 nan 0.000 0.529 50 I N -1.834 118.717 120.570 -0.032 0.000 3.445 50 I HA 0.168 4.338 4.170 -0.000 0.000 0.288 50 I C 1.519 177.515 176.117 -0.202 0.000 1.198 50 I CA 0.497 61.664 61.300 -0.222 0.000 1.417 50 I CB 0.064 37.757 38.000 -0.512 0.000 1.205 50 I HN 0.199 nan 8.210 nan 0.000 0.448 51 Y N 0.279 120.738 120.300 0.264 0.000 2.483 51 Y HA 0.013 4.563 4.550 -0.000 0.000 0.258 51 Y C 2.793 179.071 175.900 0.631 0.000 1.083 51 Y CA 0.785 59.176 58.100 0.485 0.000 1.283 51 Y CB -0.475 38.255 38.460 0.450 0.000 1.178 51 Y HN 0.103 nan 8.280 nan 0.000 0.515 52 T N -2.024 112.867 114.554 0.561 0.000 2.821 52 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 52 T C -0.622 174.300 174.700 0.371 0.000 1.046 52 T CA 0.797 63.204 62.100 0.513 0.000 1.139 52 T CB -1.295 67.777 68.868 0.341 0.000 0.871 52 T HN 0.054 nan 8.240 nan 0.000 0.454 53 P HA -0.131 nan 4.420 nan 0.000 0.214 53 P C 2.216 179.598 177.300 0.137 0.000 1.163 53 P CA 2.040 65.237 63.100 0.161 0.000 0.889 53 P CB -0.314 31.457 31.700 0.119 0.000 0.790 54 S N -1.889 113.911 115.700 0.166 0.000 2.423 54 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 54 S C 1.900 176.515 174.600 0.024 0.000 1.014 54 S CA 0.650 58.907 58.200 0.096 0.000 0.965 54 S CB -1.603 61.674 63.200 0.128 0.000 0.785 54 S HN 0.019 nan 8.310 nan 0.000 0.495 55 F N 2.717 122.608 119.950 -0.098 0.000 2.163 55 F HA 0.135 4.662 4.527 -0.000 0.000 0.297 55 F C 2.246 177.977 175.800 -0.116 0.000 1.094 55 F CA 1.304 59.118 58.000 -0.311 0.000 1.290 55 F CB -0.484 38.231 39.000 -0.475 0.000 1.017 55 F HN 0.190 nan 8.300 nan 0.000 0.483 56 E N -0.149 120.003 120.200 -0.080 0.000 2.097 56 E HA -0.294 4.056 4.350 -0.000 0.000 0.196 56 E C 2.002 178.527 176.600 -0.125 0.000 1.000 56 E CA 1.621 57.959 56.400 -0.104 0.000 0.804 56 E CB -0.235 29.484 29.700 0.031 0.000 0.740 56 E HN 0.386 nan 8.360 nan 0.000 0.454 57 E N 0.616 120.750 120.200 -0.110 0.000 2.028 57 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 57 E C 1.883 178.380 176.600 -0.172 0.000 0.988 57 E CA 1.294 57.634 56.400 -0.100 0.000 0.799 57 E CB -0.253 29.411 29.700 -0.061 0.000 0.755 57 E HN 0.247 nan 8.360 nan 0.000 0.447 58 A N -0.481 122.187 122.820 -0.254 0.000 2.019 58 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 58 A C 2.091 179.448 177.584 -0.379 0.000 1.164 58 A CA 1.208 53.069 52.037 -0.294 0.000 0.644 58 A CB -0.744 18.068 19.000 -0.312 0.000 0.805 58 A HN 0.409 nan 8.150 nan 0.000 0.449 59 F N 0.154 119.720 119.950 -0.640 0.000 2.149 59 F HA -0.007 4.520 4.527 -0.000 0.000 0.294 59 F C 2.303 177.899 175.800 -0.339 0.000 1.095 59 F CA 1.492 59.131 58.000 -0.603 0.000 1.276 59 F CB -0.146 38.398 39.000 -0.759 0.000 1.023 59 F HN 0.084 nan 8.300 nan 0.000 0.480 60 R N 0.431 120.834 120.500 -0.161 0.000 2.096 60 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 60 R C 2.304 178.476 176.300 -0.214 0.000 1.127 60 R CA 1.651 57.670 56.100 -0.135 0.000 0.968 60 R CB -0.371 29.915 30.300 -0.023 0.000 0.861 60 R HN 0.211 nan 8.270 nan 0.000 0.440 61 K N 0.020 120.294 120.400 -0.210 0.000 2.097 61 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 61 K C 1.770 178.235 176.600 -0.226 0.000 1.049 61 K CA 1.263 57.441 56.287 -0.182 0.000 0.933 61 K CB 0.212 32.617 32.500 -0.158 0.000 0.717 61 K HN -0.010 nan 8.250 nan 0.000 0.442 62 R N -0.483 119.817 120.500 -0.333 0.000 2.112 62 R HA 0.086 4.426 4.340 -0.000 0.000 0.216 62 R C 1.965 178.035 176.300 -0.383 0.000 1.080 62 R CA 1.049 56.942 56.100 -0.345 0.000 0.996 62 R CB -0.685 29.388 30.300 -0.380 0.000 0.902 62 R HN 0.173 nan 8.270 nan 0.000 0.449 63 A N 1.123 123.613 122.820 -0.550 0.000 2.239 63 A HA 0.198 4.518 4.320 -0.000 0.000 0.209 63 A C 2.018 179.468 177.584 -0.223 0.000 1.171 63 A CA 1.035 52.804 52.037 -0.446 0.000 0.768 63 A CB -0.301 18.325 19.000 -0.623 0.000 0.790 63 A HN 0.270 nan 8.150 nan 0.000 0.478 64 A N -0.412 122.293 122.820 -0.192 0.000 2.067 64 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 64 A C 1.845 179.372 177.584 -0.095 0.000 1.156 64 A CA 1.561 53.529 52.037 -0.114 0.000 0.683 64 A CB -0.210 18.730 19.000 -0.101 0.000 0.808 64 A HN 0.465 nan 8.150 nan 0.000 0.455 65 E N 0.417 120.547 120.200 -0.116 0.000 2.017 65 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 65 E C 0.643 177.203 176.600 -0.066 0.000 0.997 65 E CA 0.665 57.013 56.400 -0.087 0.000 0.804 65 E CB -0.305 29.336 29.700 -0.098 0.000 0.757 65 E HN 0.634 nan 8.360 nan 0.000 0.448 66 I N -0.160 120.366 120.570 -0.074 0.000 3.112 66 I HA 0.040 4.210 4.170 -0.000 0.000 0.284 66 I C 0.371 176.472 176.117 -0.026 0.000 1.227 66 I CA 0.601 61.877 61.300 -0.042 0.000 1.369 66 I CB 0.655 38.635 38.000 -0.033 0.000 1.376 66 I HN 0.015 nan 8.210 nan 0.000 0.608 67 T N 4.729 119.279 114.554 -0.008 0.000 3.578 67 T HA 0.323 4.673 4.350 -0.000 0.000 0.343 67 T C -2.463 172.243 174.700 0.009 0.000 1.126 67 T CA -1.051 61.049 62.100 -0.000 0.000 1.092 67 T CB 0.825 69.689 68.868 -0.006 0.000 1.160 67 T HN 0.625 nan 8.240 nan 0.000 0.469 68 P HA 0.338 nan 4.420 nan 0.000 0.268 68 P C -0.332 176.986 177.300 0.030 0.000 1.205 68 P CA -0.319 62.794 63.100 0.021 0.000 0.771 68 P CB 0.641 32.357 31.700 0.026 0.000 0.858 69 S N 3.737 119.454 115.700 0.028 0.000 2.549 69 S HA 0.218 4.688 4.470 -0.000 0.000 0.283 69 S C -1.582 173.073 174.600 0.092 0.000 1.320 69 S CA -0.649 57.571 58.200 0.033 0.000 1.058 69 S CB -0.093 63.115 63.200 0.014 0.000 0.882 69 S HN 0.502 nan 8.310 nan 0.000 0.498 70 P HA 0.247 nan 4.420 nan 0.000 0.274 70 P C -0.855 176.673 177.300 0.379 0.000 1.256 70 P CA -0.612 62.660 63.100 0.286 0.000 0.795 70 P CB 0.539 32.510 31.700 0.452 0.000 1.038 71 R N 0.418 121.143 120.500 0.374 0.000 2.637 71 R HA 0.730 5.070 4.340 -0.000 0.000 0.291 71 R C -1.067 175.354 176.300 0.201 0.000 0.963 71 R CA -1.190 55.078 56.100 0.280 0.000 0.901 71 R CB 0.940 31.331 30.300 0.153 0.000 1.160 71 R HN 0.284 nan 8.270 nan 0.000 0.457 72 L N 3.844 125.054 121.223 -0.022 0.000 2.298 72 L HA 0.442 4.782 4.340 -0.000 0.000 0.284 72 L C -1.407 175.473 176.870 0.017 0.000 1.013 72 L CA -0.583 54.127 54.840 -0.216 0.000 0.824 72 L CB 1.336 42.919 42.059 -0.793 0.000 1.221 72 L HN 0.658 nan 8.230 nan 0.000 0.418 73 L N 6.249 127.554 121.223 0.136 0.000 2.309 73 L HA 0.553 4.893 4.340 -0.000 0.000 0.282 73 L C -0.511 176.597 176.870 0.396 0.000 1.036 73 L CA -0.581 54.431 54.840 0.288 0.000 0.806 73 L CB 1.590 43.817 42.059 0.280 0.000 1.220 73 L HN 0.551 nan 8.230 nan 0.000 0.429 74 I N 2.483 123.282 120.570 0.382 0.000 2.433 74 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 74 I C -1.162 174.959 176.117 0.007 0.000 1.001 74 I CA -0.689 60.739 61.300 0.212 0.000 1.119 74 I CB 1.890 39.977 38.000 0.146 0.000 1.289 74 I HN 0.431 nan 8.210 nan 0.000 0.438 75 Y N 5.742 125.841 120.300 -0.335 0.000 2.331 75 Y HA 0.485 5.035 4.550 -0.000 0.000 0.334 75 Y C -1.053 174.639 175.900 -0.346 0.000 0.960 75 Y CA -0.646 57.050 58.100 -0.674 0.000 1.130 75 Y CB 1.340 39.195 38.460 -1.008 0.000 1.164 75 Y HN 0.538 nan 8.280 nan 0.000 0.458 76 N N 5.395 123.701 118.700 -0.658 0.000 2.314 76 N HA 0.613 5.353 4.740 -0.000 0.000 0.294 76 N C -1.308 173.919 175.510 -0.472 0.000 1.029 76 N CA -0.842 51.980 53.050 -0.380 0.000 0.845 76 N CB 1.616 39.969 38.487 -0.224 0.000 1.321 76 N HN 0.583 nan 8.380 nan 0.000 0.481 77 R N 1.258 121.623 120.500 -0.225 0.000 2.764 77 R HA 0.508 4.848 4.340 -0.000 0.000 0.270 77 R C -2.686 173.577 176.300 -0.061 0.000 1.014 77 R CA -1.969 54.041 56.100 -0.150 0.000 0.904 77 R CB 1.477 31.752 30.300 -0.042 0.000 1.236 77 R HN 0.358 nan 8.270 nan 0.000 0.466 78 P HA -0.095 nan 4.420 nan 0.000 0.267 78 P C -2.379 174.913 177.300 -0.013 0.000 1.175 78 P CA -0.202 62.883 63.100 -0.026 0.000 0.763 78 P CB 0.096 31.785 31.700 -0.018 0.000 0.795 79 P HA 0.320 nan 4.420 nan 0.000 0.276 79 P C 0.138 177.437 177.300 -0.002 0.000 1.244 79 P CA 0.291 63.388 63.100 -0.006 0.000 0.801 79 P CB 0.943 32.641 31.700 -0.004 0.000 1.006 80 G N 1.667 110.466 108.800 -0.001 0.000 2.610 80 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.304 80 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.304 80 G C 0.402 175.302 174.900 -0.001 0.000 1.309 80 G CA 0.205 45.306 45.100 0.002 0.000 0.906 80 G HN 0.552 nan 8.290 nan 0.000 0.521 81 E N -1.012 119.188 120.200 0.000 0.000 2.482 81 E HA 0.199 4.549 4.350 -0.000 0.000 0.196 81 E C 2.341 178.940 176.600 -0.003 0.000 1.047 81 E CA 1.392 57.789 56.400 -0.004 0.000 0.869 81 E CB 0.276 29.974 29.700 -0.003 0.000 0.836 81 E HN 1.118 nan 8.360 nan 0.000 0.520 82 V N -0.367 119.548 119.914 0.001 0.000 2.626 82 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 82 V C 1.602 177.700 176.094 0.006 0.000 1.067 82 V CA 2.095 64.397 62.300 0.004 0.000 1.081 82 V CB -0.270 31.555 31.823 0.004 0.000 0.686 82 V HN 0.288 nan 8.190 nan 0.000 0.468 83 S N -0.607 115.096 115.700 0.005 0.000 2.555 83 S HA 0.022 4.492 4.470 -0.000 0.000 0.230 83 S C 1.069 175.674 174.600 0.008 0.000 0.978 83 S CA 0.515 58.721 58.200 0.010 0.000 0.934 83 S CB -0.238 62.968 63.200 0.010 0.000 0.766 83 S HN 0.555 nan 8.310 nan 0.000 0.533 84 K N 2.889 123.291 120.400 0.003 0.000 2.265 84 K HA 0.232 4.552 4.320 -0.000 0.000 0.242 84 K C -0.479 176.128 176.600 0.011 0.000 1.137 84 K CA -0.259 56.031 56.287 0.005 0.000 1.082 84 K CB 0.276 32.769 32.500 -0.012 0.000 1.731 84 K HN 0.342 nan 8.250 nan 0.000 0.392 85 S N -0.173 115.540 115.700 0.022 0.000 2.638 85 S HA 0.386 4.856 4.470 -0.000 0.000 0.274 85 S C 0.621 175.240 174.600 0.032 0.000 1.157 85 S CA -1.072 57.142 58.200 0.024 0.000 0.826 85 S CB 1.702 64.912 63.200 0.016 0.000 1.139 85 S HN 0.416 nan 8.310 nan 0.000 0.474 86 R N 0.280 120.799 120.500 0.031 0.000 2.081 86 R HA -0.116 4.223 4.340 -0.000 0.000 0.235 86 R C 2.424 178.726 176.300 0.003 0.000 1.131 86 R CA 1.872 57.985 56.100 0.022 0.000 0.960 86 R CB -0.568 29.744 30.300 0.020 0.000 0.856 86 R HN 0.803 nan 8.270 nan 0.000 0.436 87 Q N 0.591 120.397 119.800 0.009 0.000 2.014 87 Q HA -0.184 4.155 4.340 -0.000 0.000 0.207 87 Q C 1.740 177.747 176.000 0.012 0.000 0.993 87 Q CA 2.801 58.611 55.803 0.011 0.000 0.850 87 Q CB -0.599 28.148 28.738 0.015 0.000 0.916 87 Q HN 0.232 nan 8.270 nan 0.000 0.417 88 T N 0.690 115.252 114.554 0.014 0.000 2.708 88 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 88 T C 1.620 176.307 174.700 -0.022 0.000 1.037 88 T CA 1.598 63.708 62.100 0.015 0.000 1.146 88 T CB -0.369 68.510 68.868 0.019 0.000 0.865 88 T HN 0.442 nan 8.240 nan 0.000 0.435 89 K N 1.212 121.590 120.400 -0.037 0.000 2.063 89 K HA -0.059 4.261 4.320 -0.000 0.000 0.208 89 K C 2.502 179.042 176.600 -0.100 0.000 1.048 89 K CA 1.257 57.489 56.287 -0.092 0.000 0.928 89 K CB -0.350 32.086 32.500 -0.107 0.000 0.713 89 K HN 0.287 nan 8.250 nan 0.000 0.442 90 A N 1.618 124.403 122.820 -0.059 0.000 1.902 90 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 90 A C 1.667 179.251 177.584 -0.000 0.000 1.181 90 A CA 2.022 54.037 52.037 -0.036 0.000 0.623 90 A CB -0.627 18.363 19.000 -0.018 0.000 0.818 90 A HN 0.422 nan 8.150 nan 0.000 0.443 91 D N 0.147 120.559 120.400 0.021 0.000 2.123 91 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 91 D C 1.841 178.186 176.300 0.075 0.000 0.992 91 D CA 1.258 55.310 54.000 0.087 0.000 0.833 91 D CB -0.401 40.477 40.800 0.131 0.000 0.954 91 D HN 0.554 nan 8.370 nan 0.000 0.455 92 I N 1.101 121.587 120.570 -0.140 0.000 2.226 92 I HA -0.239 3.930 4.170 -0.000 0.000 0.245 92 I C 2.250 178.327 176.117 -0.067 0.000 1.100 92 I CA 1.143 62.190 61.300 -0.421 0.000 1.374 92 I CB -0.265 37.397 38.000 -0.564 0.000 1.057 92 I HN 0.009 nan 8.210 nan 0.000 0.413 93 E N 0.880 121.063 120.200 -0.029 0.000 2.031 93 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 93 E C 1.784 178.473 176.600 0.148 0.000 0.994 93 E CA 1.427 57.877 56.400 0.082 0.000 0.800 93 E CB -0.188 29.548 29.700 0.061 0.000 0.752 93 E HN 0.427 nan 8.360 nan 0.000 0.447 94 D N 0.229 120.699 120.400 0.118 0.000 2.158 94 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 94 D C 1.439 177.841 176.300 0.170 0.000 0.995 94 D CA 0.820 54.893 54.000 0.121 0.000 0.846 94 D CB -0.414 40.452 40.800 0.110 0.000 0.941 94 D HN 0.288 nan 8.370 nan 0.000 0.456 95 W N 1.015 122.342 121.300 0.045 0.000 2.355 95 W HA -0.126 4.534 4.660 -0.000 0.000 0.309 95 W C 2.356 178.907 176.519 0.053 0.000 1.206 95 W CA 1.355 58.748 57.345 0.080 0.000 1.284 95 W CB -0.382 29.183 29.460 0.176 0.000 1.145 95 W HN -0.132 nan 8.180 nan 0.000 0.502 96 M N 0.104 119.741 119.600 0.061 0.000 2.080 96 M HA -0.256 4.224 4.480 -0.000 0.000 0.260 96 M C 2.137 178.381 176.300 -0.093 0.000 1.068 96 M CA 1.875 57.070 55.300 -0.176 0.000 1.109 96 M CB -0.893 31.605 32.600 -0.171 0.000 1.342 96 M HN 0.056 nan 8.290 nan 0.000 0.405 97 L N -0.417 120.848 121.223 0.070 0.000 2.141 97 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 97 L C 2.419 179.262 176.870 -0.046 0.000 1.094 97 L CA 1.210 56.079 54.840 0.048 0.000 0.763 97 L CB -0.735 41.352 42.059 0.046 0.000 0.908 97 L HN 0.378 nan 8.230 nan 0.000 0.437 98 S N -1.818 113.829 115.700 -0.088 0.000 2.650 98 S HA 0.037 4.507 4.470 -0.000 0.000 0.219 98 S C 0.919 175.414 174.600 -0.175 0.000 0.960 98 S CA -0.277 57.861 58.200 -0.103 0.000 0.925 98 S CB -0.192 62.973 63.200 -0.058 0.000 0.775 98 S HN 0.254 nan 8.310 nan 0.000 0.525 99 Q N 2.327 121.978 119.800 -0.248 0.000 2.526 99 Q HA 0.286 4.626 4.340 -0.000 0.000 0.207 99 Q C -0.300 175.620 176.000 -0.134 0.000 1.078 99 Q CA 0.076 55.724 55.803 -0.259 0.000 1.041 99 Q CB 0.188 28.730 28.738 -0.326 0.000 1.228 99 Q HN 0.611 nan 8.270 nan 0.000 0.603 100 N N 1.021 119.659 118.700 -0.103 0.000 2.617 100 N HA 0.272 5.011 4.740 -0.000 0.000 0.263 100 N C -2.259 173.228 175.510 -0.037 0.000 1.074 100 N CA -1.013 52.003 53.050 -0.056 0.000 0.841 100 N CB 1.048 39.511 38.487 -0.040 0.000 1.221 100 N HN 0.333 nan 8.380 nan 0.000 0.529 101 P HA 0.425 nan 4.420 nan 0.000 0.277 101 P C -2.896 174.374 177.300 -0.050 0.000 1.276 101 P CA -1.019 62.061 63.100 -0.033 0.000 0.788 101 P CB 0.158 31.848 31.700 -0.017 0.000 1.114 102 P HA 0.100 nan 4.420 nan 0.000 0.272 102 P C -0.424 176.871 177.300 -0.008 0.000 1.240 102 P CA -0.264 62.812 63.100 -0.041 0.000 0.791 102 P CB 0.270 31.955 31.700 -0.024 0.000 0.978 103 C N 2.175 121.491 119.300 0.028 0.000 2.566 103 C HA 0.478 4.938 4.460 -0.000 0.000 0.393 103 C C 1.470 176.575 174.990 0.192 0.000 1.309 103 C CA 0.215 59.281 59.018 0.080 0.000 1.801 103 C CB -0.670 27.085 27.740 0.025 0.000 2.493 103 C HN 0.655 nan 8.230 nan 0.000 0.575 104 G N 2.620 111.487 108.800 0.113 0.000 2.543 104 G HA2 0.291 4.251 3.960 -0.000 0.000 0.267 104 G HA3 0.291 4.251 3.960 -0.000 0.000 0.267 104 G C 0.709 175.689 174.900 0.133 0.000 1.406 104 G CA -0.591 44.562 45.100 0.089 0.000 1.048 104 G HN 0.745 nan 8.290 nan 0.000 0.548 105 R N -0.072 120.471 120.500 0.073 0.000 2.307 105 R HA 0.007 4.347 4.340 -0.000 0.000 0.199 105 R C 1.605 177.958 176.300 0.089 0.000 1.000 105 R CA 0.984 57.139 56.100 0.091 0.000 1.023 105 R CB 0.149 30.479 30.300 0.051 0.000 0.908 105 R HN 0.683 nan 8.270 nan 0.000 0.473 106 D N -0.342 120.092 120.400 0.057 0.000 2.305 106 D HA -0.054 4.586 4.640 -0.000 0.000 0.206 106 D C 0.249 176.544 176.300 -0.008 0.000 0.974 106 D CA 0.256 54.270 54.000 0.023 0.000 0.871 106 D CB -0.200 40.602 40.800 0.002 0.000 0.947 106 D HN -0.211 nan 8.370 nan 0.000 0.516 107 T N 0.489 115.052 114.554 0.014 0.000 2.882 107 T HA 0.093 4.443 4.350 -0.000 0.000 0.330 107 T C 0.030 174.715 174.700 -0.026 0.000 1.075 107 T CA 0.221 62.304 62.100 -0.027 0.000 1.129 107 T CB 1.199 70.072 68.868 0.008 0.000 1.071 107 T HN -0.055 nan 8.240 nan 0.000 0.531 108 V N 4.370 124.238 119.914 -0.076 0.000 2.398 108 V HA 0.239 4.359 4.120 -0.000 0.000 0.282 108 V C 0.039 176.228 176.094 0.158 0.000 1.014 108 V CA -0.803 61.520 62.300 0.037 0.000 0.838 108 V CB 1.555 33.352 31.823 -0.044 0.000 1.018 108 V HN 0.728 nan 8.190 nan 0.000 0.432 109 V N 6.222 126.249 119.914 0.188 0.000 2.614 109 V HA 0.380 4.500 4.120 -0.000 0.000 0.291 109 V C 0.107 176.367 176.094 0.276 0.000 1.049 109 V CA -0.043 62.372 62.300 0.192 0.000 1.038 109 V CB 1.359 33.255 31.823 0.121 0.000 0.980 109 V HN 0.649 nan 8.190 nan 0.000 0.481 110 I N 3.958 124.670 120.570 0.236 0.000 2.382 110 I HA 0.557 4.727 4.170 -0.000 0.000 0.285 110 I C 0.372 176.577 176.117 0.146 0.000 1.007 110 I CA -0.424 61.011 61.300 0.226 0.000 1.142 110 I CB 1.534 39.670 38.000 0.227 0.000 1.289 110 I HN 0.664 nan 8.210 nan 0.000 0.453 111 A N 7.214 130.124 122.820 0.150 0.000 2.269 111 A HA 0.590 4.910 4.320 -0.000 0.000 0.302 111 A C -0.656 176.892 177.584 -0.061 0.000 1.266 111 A CA -0.277 51.801 52.037 0.068 0.000 0.894 111 A CB 0.401 19.487 19.000 0.143 0.000 1.147 111 A HN 0.617 nan 8.150 nan 0.000 0.537 112 L N 3.806 124.944 121.223 -0.142 0.000 2.408 112 L HA 0.731 5.071 4.340 -0.000 0.000 0.257 112 L C 0.231 176.918 176.870 -0.305 0.000 1.053 112 L CA 0.828 55.466 54.840 -0.336 0.000 0.922 112 L CB 0.426 42.238 42.059 -0.412 0.000 1.261 112 L HN 0.982 nan 8.230 nan 0.000 0.458 113 G N 1.269 109.886 108.800 -0.305 0.000 2.348 113 G HA2 0.467 4.427 3.960 -0.000 0.000 0.296 113 G HA3 0.467 4.427 3.960 -0.000 0.000 0.296 113 G C -0.493 174.284 174.900 -0.205 0.000 1.258 113 G CA -0.151 44.806 45.100 -0.238 0.000 0.868 113 G HN 0.678 nan 8.290 nan 0.000 0.488 114 G N -1.043 107.676 108.800 -0.135 0.000 2.582 114 G HA2 0.482 4.442 3.960 -0.000 0.000 0.232 114 G HA3 0.482 4.442 3.960 -0.000 0.000 0.232 114 G C 1.462 176.321 174.900 -0.068 0.000 1.458 114 G CA 0.781 45.820 45.100 -0.103 0.000 1.062 114 G HN 1.591 nan 8.290 nan 0.000 0.566 115 G N -1.274 107.499 108.800 -0.044 0.000 2.432 115 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.219 115 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.219 115 G C 1.621 176.502 174.900 -0.031 0.000 1.135 115 G CA 1.326 46.407 45.100 -0.031 0.000 0.767 115 G HN 0.366 nan 8.290 nan 0.000 0.550 116 V N 1.579 121.474 119.914 -0.033 0.000 2.270 116 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 116 V C 2.705 178.786 176.094 -0.021 0.000 1.043 116 V CA 1.112 63.396 62.300 -0.027 0.000 1.014 116 V CB -0.321 31.489 31.823 -0.022 0.000 0.645 116 V HN 0.271 nan 8.190 nan 0.000 0.447 117 I N 0.987 121.540 120.570 -0.029 0.000 2.493 117 I HA -0.099 4.071 4.170 -0.000 0.000 0.254 117 I C 2.437 178.547 176.117 -0.011 0.000 1.160 117 I CA 1.726 63.010 61.300 -0.028 0.000 1.445 117 I CB -1.698 36.272 38.000 -0.050 0.000 1.086 117 I HN 0.407 nan 8.210 nan 0.000 0.433 118 G N 0.672 109.469 108.800 -0.005 0.000 2.404 118 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.213 118 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.213 118 G C 1.296 176.231 174.900 0.059 0.000 1.189 118 G CA 0.347 45.473 45.100 0.043 0.000 0.796 118 G HN 0.261 nan 8.290 nan 0.000 0.532 119 D N 0.314 120.728 120.400 0.022 0.000 2.097 119 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 119 D C 2.438 178.755 176.300 0.028 0.000 0.989 119 D CA 0.570 54.577 54.000 0.012 0.000 0.827 119 D CB -0.424 40.361 40.800 -0.026 0.000 0.966 119 D HN 0.173 nan 8.370 nan 0.000 0.456 120 L N 1.000 122.235 121.223 0.020 0.000 1.971 120 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 120 L C 2.310 179.171 176.870 -0.016 0.000 1.072 120 L CA 1.924 56.781 54.840 0.028 0.000 0.758 120 L CB -1.075 40.980 42.059 -0.006 0.000 0.889 120 L HN -0.020 nan 8.230 nan 0.000 0.433 121 T N -0.580 113.943 114.554 -0.052 0.000 2.720 121 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 121 T C 1.661 176.197 174.700 -0.273 0.000 1.037 121 T CA 1.333 63.366 62.100 -0.112 0.000 1.144 121 T CB -0.936 67.916 68.868 -0.027 0.000 0.864 121 T HN 0.624 nan 8.240 nan 0.000 0.444 122 G N 0.583 109.206 108.800 -0.295 0.000 2.422 122 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 122 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 122 G C 1.355 176.077 174.900 -0.297 0.000 1.146 122 G CA 0.397 45.085 45.100 -0.686 0.000 0.769 122 G HN 0.419 nan 8.290 nan 0.000 0.547 123 F N 1.553 121.343 119.950 -0.267 0.000 2.128 123 F HA -0.009 4.518 4.527 -0.000 0.000 0.295 123 F C 2.734 178.379 175.800 -0.258 0.000 1.100 123 F CA 0.584 58.453 58.000 -0.218 0.000 1.260 123 F CB -0.673 38.242 39.000 -0.142 0.000 1.009 123 F HN 0.013 nan 8.300 nan 0.000 0.476 124 V N 0.674 120.446 119.914 -0.236 0.000 2.380 124 V HA -0.340 3.779 4.120 -0.000 0.000 0.251 124 V C 2.723 178.649 176.094 -0.280 0.000 1.063 124 V CA 1.897 64.009 62.300 -0.314 0.000 1.055 124 V CB -1.732 29.941 31.823 -0.250 0.000 0.657 124 V HN 0.441 nan 8.190 nan 0.000 0.455 125 A N 0.504 123.142 122.820 -0.304 0.000 1.970 125 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 125 A C 2.486 179.769 177.584 -0.502 0.000 1.170 125 A CA 1.627 53.516 52.037 -0.247 0.000 0.645 125 A CB -0.585 18.312 19.000 -0.172 0.000 0.816 125 A HN 0.676 nan 8.150 nan 0.000 0.447 126 S N -0.226 114.999 115.700 -0.791 0.000 2.423 126 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 126 S C 1.658 175.750 174.600 -0.847 0.000 1.014 126 S CA 1.871 59.240 58.200 -1.385 0.000 0.965 126 S CB -0.852 61.943 63.200 -0.674 0.000 0.785 126 S HN 0.784 nan 8.310 nan 0.000 0.495 127 T N -3.702 110.547 114.554 -0.508 0.000 2.985 127 T HA 0.245 4.595 4.350 -0.000 0.000 0.254 127 T C 0.256 174.809 174.700 -0.245 0.000 1.021 127 T CA -0.568 61.312 62.100 -0.368 0.000 0.957 127 T CB -0.656 67.973 68.868 -0.397 0.000 1.047 127 T HN 0.285 nan 8.240 nan 0.000 0.511 128 Y N 3.785 123.897 120.300 -0.315 0.000 2.713 128 Y HA 0.273 4.823 4.550 -0.000 0.000 0.341 128 Y C 1.029 176.837 175.900 -0.154 0.000 1.167 128 Y CA -0.597 57.380 58.100 -0.206 0.000 1.503 128 Y CB -0.612 37.751 38.460 -0.161 0.000 1.199 128 Y HN 0.255 nan 8.280 nan 0.000 0.525 129 M N 5.721 125.023 119.600 -0.496 0.000 2.393 129 M HA -0.466 4.014 4.480 -0.000 0.000 0.201 129 M C 0.742 176.931 176.300 -0.186 0.000 0.403 129 M CA 1.358 56.444 55.300 -0.358 0.000 0.471 129 M CB -1.034 31.333 32.600 -0.388 0.000 1.669 129 M HN 0.907 nan 8.290 nan 0.000 0.864 130 R N -2.869 117.518 120.500 -0.189 0.000 3.922 130 R HA -0.136 4.204 4.340 -0.000 0.000 0.447 130 R C 0.463 176.647 176.300 -0.192 0.000 1.035 130 R CA 0.941 56.941 56.100 -0.166 0.000 1.289 130 R CB -2.191 28.052 30.300 -0.096 0.000 1.906 130 R HN 1.171 nan 8.270 nan 0.000 0.540 131 G N -0.487 108.217 108.800 -0.160 0.000 2.380 131 G HA2 0.326 4.286 3.960 -0.000 0.000 0.250 131 G HA3 0.326 4.286 3.960 -0.000 0.000 0.250 131 G C -0.777 174.266 174.900 0.238 0.000 1.578 131 G CA -0.423 44.617 45.100 -0.100 0.000 0.974 131 G HN 0.719 nan 8.290 nan 0.000 0.680 132 V N -0.283 119.838 119.914 0.345 0.000 3.078 132 V HA 0.897 5.017 4.120 -0.000 0.000 0.311 132 V C 0.267 176.680 176.094 0.532 0.000 1.138 132 V CA -1.637 60.883 62.300 0.366 0.000 1.007 132 V CB 1.780 33.758 31.823 0.258 0.000 1.045 132 V HN 0.984 nan 8.190 nan 0.000 0.432 133 R N 1.591 122.310 120.500 0.366 0.000 2.707 133 R HA 0.657 4.997 4.340 -0.000 0.000 0.270 133 R C -0.915 175.647 176.300 0.436 0.000 1.083 133 R CA 0.004 56.314 56.100 0.349 0.000 1.182 133 R CB 0.565 30.968 30.300 0.172 0.000 1.084 133 R HN 1.012 nan 8.270 nan 0.000 0.528 134 Y N -2.604 117.791 120.300 0.159 0.000 2.641 134 Y HA 0.530 5.080 4.550 -0.000 0.000 0.333 134 Y C -1.537 174.437 175.900 0.123 0.000 1.174 134 Y CA -1.589 56.603 58.100 0.154 0.000 1.057 134 Y CB 0.654 39.215 38.460 0.168 0.000 1.322 134 Y HN 0.347 nan 8.280 nan 0.000 0.457 135 V N 0.012 119.953 119.914 0.045 0.000 2.823 135 V HA 0.663 4.782 4.120 -0.000 0.000 0.312 135 V C -0.946 175.140 176.094 -0.013 0.000 1.072 135 V CA -0.943 61.314 62.300 -0.071 0.000 0.937 135 V CB 1.950 33.891 31.823 0.195 0.000 1.013 135 V HN 0.862 nan 8.190 nan 0.000 0.430 136 Q N 1.883 121.619 119.800 -0.107 0.000 2.257 136 Q HA 0.607 4.947 4.340 -0.000 0.000 0.255 136 Q C -0.986 175.035 176.000 0.035 0.000 0.920 136 Q CA -0.420 55.367 55.803 -0.026 0.000 0.927 136 Q CB 2.267 30.955 28.738 -0.083 0.000 1.229 136 Q HN 0.782 nan 8.270 nan 0.000 0.433 137 V N 5.147 125.053 119.914 -0.015 0.000 2.313 137 V HA 0.200 4.320 4.120 -0.000 0.000 0.262 137 V C -2.175 173.747 176.094 -0.286 0.000 1.011 137 V CA -1.516 60.738 62.300 -0.076 0.000 0.858 137 V CB 1.077 32.775 31.823 -0.210 0.000 1.104 137 V HN 0.578 nan 8.190 nan 0.000 0.456 138 P HA 0.076 nan 4.420 nan 0.000 0.263 138 P C 0.699 177.720 177.300 -0.466 0.000 1.195 138 P CA 0.432 63.379 63.100 -0.255 0.000 0.762 138 P CB 1.023 32.642 31.700 -0.135 0.000 0.799 139 T N -1.292 112.926 114.554 -0.559 0.000 3.044 139 T HA 0.148 4.498 4.350 -0.000 0.000 0.260 139 T C 0.632 175.167 174.700 -0.276 0.000 1.019 139 T CA -0.065 61.600 62.100 -0.724 0.000 0.921 139 T CB -0.368 67.990 68.868 -0.851 0.000 1.053 139 T HN 0.531 nan 8.240 nan 0.000 0.533 140 T N -0.660 113.782 114.554 -0.187 0.000 2.893 140 T HA 0.613 4.963 4.350 -0.000 0.000 0.291 140 T C 0.776 175.402 174.700 -0.124 0.000 1.028 140 T CA -0.918 61.119 62.100 -0.105 0.000 0.995 140 T CB 1.961 70.778 68.868 -0.085 0.000 1.051 140 T HN -0.063 nan 8.240 nan 0.000 0.470 141 L N 2.490 123.615 121.223 -0.163 0.000 2.013 141 L HA 0.063 4.403 4.340 -0.000 0.000 0.212 141 L C 2.303 179.051 176.870 -0.204 0.000 1.073 141 L CA 1.715 56.397 54.840 -0.263 0.000 0.753 141 L CB -0.882 40.847 42.059 -0.551 0.000 0.890 141 L HN 0.862 nan 8.230 nan 0.000 0.432 142 L N -1.037 120.090 121.223 -0.160 0.000 2.127 142 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 142 L C 2.324 179.156 176.870 -0.063 0.000 1.089 142 L CA 1.452 56.236 54.840 -0.093 0.000 0.757 142 L CB -0.326 41.710 42.059 -0.038 0.000 0.899 142 L HN 0.388 nan 8.230 nan 0.000 0.434 143 A N -0.532 122.241 122.820 -0.079 0.000 1.970 143 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 143 A C 2.144 179.682 177.584 -0.078 0.000 1.170 143 A CA 1.242 53.236 52.037 -0.071 0.000 0.645 143 A CB -0.324 18.619 19.000 -0.095 0.000 0.816 143 A HN 0.500 nan 8.150 nan 0.000 0.447 144 M N 0.023 119.564 119.600 -0.097 0.000 2.254 144 M HA -0.064 4.416 4.480 -0.000 0.000 0.265 144 M C 1.914 178.164 176.300 -0.084 0.000 1.066 144 M CA 1.642 56.887 55.300 -0.092 0.000 1.123 144 M CB -0.358 32.179 32.600 -0.105 0.000 1.388 144 M HN 0.375 nan 8.290 nan 0.000 0.425 145 V N -3.355 116.505 119.914 -0.090 0.000 3.506 145 V HA 0.073 4.193 4.120 -0.000 0.000 0.263 145 V C 0.805 176.876 176.094 -0.039 0.000 1.203 145 V CA 1.730 63.987 62.300 -0.072 0.000 1.133 145 V CB -0.034 31.731 31.823 -0.096 0.000 0.802 145 V HN 0.414 nan 8.190 nan 0.000 0.459 146 D N 0.257 120.639 120.400 -0.031 0.000 2.410 146 D HA -0.022 4.618 4.640 -0.000 0.000 0.218 146 D C 1.961 178.260 176.300 -0.002 0.000 1.359 146 D CA 1.032 55.028 54.000 -0.005 0.000 1.348 146 D CB -0.091 40.724 40.800 0.024 0.000 1.797 146 D HN 0.320 nan 8.370 nan 0.000 0.409 147 S N 0.013 115.716 115.700 0.005 0.000 2.399 147 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 147 S C 1.950 176.550 174.600 -0.000 0.000 1.022 147 S CA 1.995 60.200 58.200 0.008 0.000 0.983 147 S CB -0.697 62.508 63.200 0.008 0.000 0.803 147 S HN 0.325 nan 8.310 nan 0.000 0.480 148 S N 0.332 116.020 115.700 -0.020 0.000 2.558 148 S HA 0.364 4.834 4.470 -0.000 0.000 0.217 148 S C 0.485 175.064 174.600 -0.035 0.000 0.975 148 S CA -0.557 57.629 58.200 -0.022 0.000 0.912 148 S CB -0.607 62.563 63.200 -0.050 0.000 0.776 148 S HN 0.570 nan 8.310 nan 0.000 0.526 149 I N 0.745 121.295 120.570 -0.034 0.000 2.493 149 I HA 0.625 4.795 4.170 -0.000 0.000 0.298 149 I C 1.260 177.357 176.117 -0.032 0.000 0.998 149 I CA -0.075 61.198 61.300 -0.045 0.000 1.137 149 I CB 1.746 39.716 38.000 -0.050 0.000 1.310 149 I HN 0.331 nan 8.210 nan 0.000 0.445 150 G N 3.126 111.902 108.800 -0.040 0.000 2.436 150 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.204 150 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.204 150 G C 0.969 175.862 174.900 -0.012 0.000 1.026 150 G CA -0.106 44.974 45.100 -0.033 0.000 0.658 150 G HN 1.526 nan 8.290 nan 0.000 0.499 151 G N -0.077 108.737 108.800 0.023 0.000 2.195 151 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.246 151 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.246 151 G C 0.253 175.223 174.900 0.116 0.000 0.984 151 G CA 1.154 46.305 45.100 0.085 0.000 0.633 151 G HN 0.926 nan 8.290 nan 0.000 0.525 152 K N 1.945 122.379 120.400 0.057 0.000 2.379 152 K HA 0.472 4.792 4.320 -0.000 0.000 0.284 152 K C 0.608 177.221 176.600 0.023 0.000 1.044 152 K CA 0.936 57.238 56.287 0.026 0.000 0.974 152 K CB 0.568 33.064 32.500 -0.006 0.000 0.962 152 K HN 0.476 nan 8.250 nan 0.000 0.474 153 T N -0.596 113.942 114.554 -0.026 0.000 2.883 153 T HA 0.868 5.218 4.350 -0.000 0.000 0.296 153 T C -0.840 173.694 174.700 -0.277 0.000 1.117 153 T CA -0.761 61.295 62.100 -0.074 0.000 1.006 153 T CB 2.131 71.002 68.868 0.005 0.000 1.191 153 T HN 0.633 nan 8.240 nan 0.000 0.508 154 A N 0.562 123.195 122.820 -0.312 0.000 2.361 154 A HA 0.751 5.071 4.320 -0.000 0.000 0.297 154 A C -1.818 175.635 177.584 -0.218 0.000 1.036 154 A CA -0.499 51.245 52.037 -0.489 0.000 0.589 154 A CB 0.050 18.844 19.000 -0.344 0.000 1.418 154 A HN 1.996 nan 8.150 nan 0.000 0.539 155 I N -2.749 117.724 120.570 -0.162 0.000 3.191 155 I HA 0.810 4.980 4.170 -0.000 0.000 0.313 155 I C -1.556 174.527 176.117 -0.056 0.000 1.193 155 I CA -0.664 60.625 61.300 -0.018 0.000 0.968 155 I CB 2.178 40.252 38.000 0.124 0.000 1.262 155 I HN 0.396 nan 8.210 nan 0.000 0.456 156 D N 1.596 121.976 120.400 -0.034 0.000 2.228 156 D HA 0.571 5.211 4.640 -0.000 0.000 0.247 156 D C -0.571 175.717 176.300 -0.019 0.000 0.995 156 D CA -0.046 53.926 54.000 -0.045 0.000 0.903 156 D CB 2.257 43.029 40.800 -0.048 0.000 1.205 156 D HN 0.863 nan 8.370 nan 0.000 0.459 157 T N -2.549 111.991 114.554 -0.023 0.000 2.924 157 T HA 0.437 4.787 4.350 -0.000 0.000 0.291 157 T C -2.143 172.556 174.700 -0.001 0.000 1.045 157 T CA -1.994 60.102 62.100 -0.006 0.000 1.015 157 T CB 1.910 70.775 68.868 -0.005 0.000 1.103 157 T HN -0.117 nan 8.240 nan 0.000 0.496 158 P HA 0.032 nan 4.420 nan 0.000 0.223 158 P C 0.833 178.155 177.300 0.037 0.000 1.140 158 P CA 0.860 63.973 63.100 0.022 0.000 0.783 158 P CB -0.022 31.692 31.700 0.024 0.000 0.759 159 L N -2.972 118.270 121.223 0.030 0.000 2.640 159 L HA 0.396 4.736 4.340 -0.000 0.000 0.230 159 L C 1.033 177.909 176.870 0.009 0.000 1.123 159 L CA -0.140 54.729 54.840 0.048 0.000 0.900 159 L CB 0.072 42.154 42.059 0.039 0.000 1.146 159 L HN 0.046 nan 8.230 nan 0.000 0.484 160 G N -0.869 107.923 108.800 -0.015 0.000 2.337 160 G HA2 0.055 4.014 3.960 -0.000 0.000 0.298 160 G HA3 0.055 4.014 3.960 -0.000 0.000 0.298 160 G C -1.607 173.239 174.900 -0.090 0.000 1.335 160 G CA -0.924 44.147 45.100 -0.049 0.000 0.875 160 G HN -0.282 nan 8.290 nan 0.000 0.579 161 K N 1.436 121.745 120.400 -0.152 0.000 2.249 161 K HA 0.270 4.590 4.320 -0.000 0.000 0.280 161 K C 0.391 176.822 176.600 -0.282 0.000 1.033 161 K CA -0.519 55.625 56.287 -0.239 0.000 0.946 161 K CB 0.514 32.783 32.500 -0.385 0.000 1.005 161 K HN 0.623 nan 8.250 nan 0.000 0.469 162 N N 2.588 121.151 118.700 -0.229 0.000 2.696 162 N HA -0.236 4.504 4.740 -0.000 0.000 0.271 162 N C 0.579 175.974 175.510 -0.191 0.000 0.997 162 N CA 0.440 53.362 53.050 -0.212 0.000 0.801 162 N CB -0.902 37.450 38.487 -0.225 0.000 0.913 162 N HN 0.516 nan 8.380 nan 0.000 0.557 163 L N -0.840 120.292 121.223 -0.152 0.000 2.249 163 L HA 0.137 4.477 4.340 -0.000 0.000 0.207 163 L C 0.809 177.607 176.870 -0.120 0.000 1.090 163 L CA 0.794 55.561 54.840 -0.123 0.000 0.802 163 L CB 0.100 42.105 42.059 -0.090 0.000 0.947 163 L HN 0.240 nan 8.230 nan 0.000 0.453 164 I N -0.187 120.301 120.570 -0.137 0.000 2.465 164 I HA 0.638 4.808 4.170 -0.000 0.000 0.291 164 I C 0.325 176.189 176.117 -0.421 0.000 1.014 164 I CA -0.147 61.064 61.300 -0.148 0.000 1.093 164 I CB 1.039 39.036 38.000 -0.005 0.000 1.267 164 I HN 0.045 nan 8.210 nan 0.000 0.431 165 G N 3.752 112.189 108.800 -0.605 0.000 2.335 165 G HA2 0.737 4.697 3.960 -0.000 0.000 0.291 165 G HA3 0.737 4.697 3.960 -0.000 0.000 0.291 165 G C -2.114 172.374 174.900 -0.687 0.000 1.261 165 G CA 0.161 44.445 45.100 -1.361 0.000 0.871 165 G HN 0.897 nan 8.290 nan 0.000 0.491 166 A N -1.199 121.327 122.820 -0.490 0.000 2.599 166 A HA 0.762 5.082 4.320 -0.000 0.000 0.290 166 A C -1.459 176.134 177.584 0.015 0.000 1.101 166 A CA -0.564 51.423 52.037 -0.083 0.000 0.674 166 A CB 1.042 20.103 19.000 0.102 0.000 1.277 166 A HN 0.986 nan 8.150 nan 0.000 0.419 167 I N 1.587 122.223 120.570 0.111 0.000 2.347 167 I HA 0.223 4.393 4.170 -0.000 0.000 0.283 167 I C -1.023 175.289 176.117 0.324 0.000 1.058 167 I CA 0.115 61.507 61.300 0.153 0.000 1.202 167 I CB 0.439 38.490 38.000 0.086 0.000 1.386 167 I HN 0.648 nan 8.210 nan 0.000 0.475 168 W N 7.345 128.698 121.300 0.087 0.000 2.424 168 W HA 0.323 4.983 4.660 -0.000 0.000 0.318 168 W C -0.514 176.143 176.519 0.230 0.000 1.016 168 W CA -0.825 56.610 57.345 0.150 0.000 1.268 168 W CB 1.785 31.337 29.460 0.152 0.000 1.297 168 W HN 0.405 nan 8.180 nan 0.000 0.428 169 Q N 6.149 125.901 119.800 -0.079 0.000 2.313 169 Q HA 0.152 4.492 4.340 -0.000 0.000 0.266 169 Q C -1.889 173.971 176.000 -0.234 0.000 0.989 169 Q CA -1.516 54.210 55.803 -0.128 0.000 0.890 169 Q CB 0.616 29.238 28.738 -0.192 0.000 1.200 169 Q HN 0.272 nan 8.270 nan 0.000 0.396 170 P HA 0.120 nan 4.420 nan 0.000 0.278 170 P C -0.023 177.033 177.300 -0.407 0.000 1.238 170 P CA -0.184 62.472 63.100 -0.739 0.000 0.794 170 P CB 0.918 32.109 31.700 -0.849 0.000 0.955 171 T N 0.296 114.651 114.554 -0.331 0.000 2.942 171 T HA 0.030 4.380 4.350 -0.000 0.000 0.265 171 T C 0.719 175.306 174.700 -0.188 0.000 1.062 171 T CA 1.230 63.215 62.100 -0.191 0.000 1.139 171 T CB -0.033 68.783 68.868 -0.087 0.000 0.883 171 T HN 0.349 nan 8.240 nan 0.000 0.468 172 K N 0.414 120.663 120.400 -0.251 0.000 2.502 172 K HA 0.592 4.912 4.320 -0.000 0.000 0.257 172 K C -1.444 174.877 176.600 -0.465 0.000 0.938 172 K CA -0.533 55.532 56.287 -0.370 0.000 0.819 172 K CB 2.662 34.927 32.500 -0.391 0.000 1.333 172 K HN 0.065 nan 8.250 nan 0.000 0.434 173 I N 2.518 122.761 120.570 -0.545 0.000 2.468 173 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 173 I C -1.204 174.672 176.117 -0.402 0.000 1.039 173 I CA -0.857 60.223 61.300 -0.366 0.000 1.074 173 I CB 1.269 39.138 38.000 -0.219 0.000 1.228 173 I HN 0.414 nan 8.210 nan 0.000 0.436 174 Y N 6.588 126.910 120.300 0.037 0.000 2.593 174 Y HA 0.407 4.956 4.550 -0.000 0.000 0.331 174 Y C 0.020 175.949 175.900 0.049 0.000 0.986 174 Y CA -0.820 57.329 58.100 0.082 0.000 1.262 174 Y CB 0.662 39.236 38.460 0.189 0.000 1.098 174 Y HN 0.393 nan 8.280 nan 0.000 0.506 175 I N 3.277 123.910 120.570 0.105 0.000 2.278 175 I HA 0.016 4.186 4.170 -0.000 0.000 0.300 175 I C 0.152 176.278 176.117 0.014 0.000 1.174 175 I CA -0.043 61.276 61.300 0.031 0.000 1.347 175 I CB -0.190 37.779 38.000 -0.051 0.000 1.473 175 I HN 0.437 nan 8.210 nan 0.000 0.595 176 D N 6.020 126.485 120.400 0.108 0.000 2.456 176 D HA 0.148 4.787 4.640 -0.000 0.000 0.219 176 D C 1.220 177.456 176.300 -0.106 0.000 1.126 176 D CA -0.163 53.819 54.000 -0.031 0.000 0.890 176 D CB 0.716 41.452 40.800 -0.106 0.000 1.025 176 D HN 0.355 nan 8.370 nan 0.000 0.511 177 L N 2.560 123.569 121.223 -0.357 0.000 2.089 177 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 177 L C 2.216 179.030 176.870 -0.094 0.000 1.079 177 L CA 1.138 55.719 54.840 -0.431 0.000 0.758 177 L CB -0.323 41.002 42.059 -1.223 0.000 0.891 177 L HN 0.487 nan 8.230 nan 0.000 0.433 178 E N 0.046 120.233 120.200 -0.021 0.000 2.273 178 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 178 E C 1.942 178.601 176.600 0.098 0.000 1.002 178 E CA 1.087 57.605 56.400 0.197 0.000 0.828 178 E CB -0.022 29.744 29.700 0.109 0.000 0.747 178 E HN 0.425 nan 8.360 nan 0.000 0.491 179 F N 0.114 120.095 119.950 0.052 0.000 2.365 179 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 179 F C 1.841 177.718 175.800 0.129 0.000 1.090 179 F CA 0.660 58.653 58.000 -0.012 0.000 1.408 179 F CB -0.084 38.798 39.000 -0.197 0.000 1.060 179 F HN 0.054 nan 8.300 nan 0.000 0.534 180 L N -0.447 120.988 121.223 0.353 0.000 2.362 180 L HA -0.127 4.213 4.340 -0.000 0.000 0.219 180 L C 2.201 179.382 176.870 0.519 0.000 1.134 180 L CA 0.635 55.723 54.840 0.413 0.000 0.807 180 L CB -0.546 41.736 42.059 0.372 0.000 0.927 180 L HN 0.031 nan 8.230 nan 0.000 0.447 181 E N 0.046 120.518 120.200 0.454 0.000 2.209 181 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 181 E C 1.959 178.712 176.600 0.254 0.000 0.993 181 E CA 1.917 58.523 56.400 0.344 0.000 0.819 181 E CB -0.219 29.655 29.700 0.290 0.000 0.745 181 E HN 0.583 nan 8.360 nan 0.000 0.477 182 T N -1.936 112.794 114.554 0.293 0.000 3.044 182 T HA 0.189 4.539 4.350 -0.000 0.000 0.260 182 T C 0.684 175.517 174.700 0.223 0.000 1.019 182 T CA -0.505 61.735 62.100 0.233 0.000 0.921 182 T CB -0.051 68.971 68.868 0.256 0.000 1.053 182 T HN -0.094 nan 8.240 nan 0.000 0.533 183 L N 3.784 125.169 121.223 0.270 0.000 2.534 183 L HA 0.352 4.692 4.340 -0.000 0.000 0.271 183 L C -2.411 174.591 176.870 0.220 0.000 1.178 183 L CA -1.732 53.256 54.840 0.246 0.000 0.907 183 L CB 0.019 42.262 42.059 0.307 0.000 1.164 183 L HN -0.042 nan 8.230 nan 0.000 0.482 184 P HA -0.017 nan 4.420 nan 0.000 0.268 184 P C 0.943 178.343 177.300 0.166 0.000 1.208 184 P CA -0.322 62.857 63.100 0.131 0.000 0.777 184 P CB 0.560 32.318 31.700 0.098 0.000 0.875 185 V N 2.628 122.618 119.914 0.127 0.000 2.252 185 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 185 V C 2.466 178.666 176.094 0.176 0.000 1.056 185 V CA 2.138 64.520 62.300 0.136 0.000 1.022 185 V CB -1.004 30.863 31.823 0.074 0.000 0.641 185 V HN 0.640 nan 8.190 nan 0.000 0.445 186 R N -0.117 120.458 120.500 0.125 0.000 2.083 186 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 186 R C 2.385 178.758 176.300 0.120 0.000 1.137 186 R CA 1.886 58.052 56.100 0.110 0.000 0.951 186 R CB -0.275 30.069 30.300 0.073 0.000 0.851 186 R HN 0.511 nan 8.270 nan 0.000 0.434 187 E N 0.034 120.305 120.200 0.118 0.000 2.130 187 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 187 E C 1.697 178.354 176.600 0.094 0.000 0.998 187 E CA 1.133 57.586 56.400 0.089 0.000 0.806 187 E CB -0.433 29.318 29.700 0.085 0.000 0.738 187 E HN 0.340 nan 8.360 nan 0.000 0.459 188 F N 0.937 120.919 119.950 0.053 0.000 2.113 188 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 188 F C 2.133 177.946 175.800 0.022 0.000 1.103 188 F CA 0.901 58.933 58.000 0.053 0.000 1.248 188 F CB -0.213 38.853 39.000 0.110 0.000 0.999 188 F HN -0.085 nan 8.300 nan 0.000 0.475 189 I N 0.846 121.622 120.570 0.342 0.000 2.226 189 I HA -0.302 3.867 4.170 -0.000 0.000 0.245 189 I C 2.200 178.348 176.117 0.051 0.000 1.100 189 I CA 1.544 62.975 61.300 0.217 0.000 1.374 189 I CB -1.247 36.867 38.000 0.190 0.000 1.057 189 I HN 0.219 nan 8.210 nan 0.000 0.413 190 N N 0.860 119.581 118.700 0.035 0.000 2.061 190 N HA -0.179 4.561 4.740 -0.000 0.000 0.193 190 N C 2.046 177.510 175.510 -0.076 0.000 1.030 190 N CA 2.073 55.113 53.050 -0.017 0.000 0.856 190 N CB -0.682 37.808 38.487 0.005 0.000 1.023 190 N HN 0.338 nan 8.380 nan 0.000 0.424 191 G N -0.125 108.603 108.800 -0.121 0.000 2.408 191 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.217 191 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.217 191 G C 1.388 176.152 174.900 -0.227 0.000 1.150 191 G CA 0.656 45.646 45.100 -0.182 0.000 0.776 191 G HN 0.224 nan 8.290 nan 0.000 0.542 192 M N 1.370 120.808 119.600 -0.270 0.000 2.331 192 M HA -0.072 4.407 4.480 -0.000 0.000 0.260 192 M C 2.815 178.961 176.300 -0.257 0.000 1.072 192 M CA 0.975 56.081 55.300 -0.322 0.000 1.065 192 M CB -1.086 31.311 32.600 -0.339 0.000 1.392 192 M HN 0.352 nan 8.290 nan 0.000 0.427 193 A N -0.162 122.559 122.820 -0.164 0.000 1.898 193 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 193 A C 2.068 179.608 177.584 -0.074 0.000 1.181 193 A CA 1.305 53.272 52.037 -0.117 0.000 0.620 193 A CB -0.381 18.538 19.000 -0.134 0.000 0.819 193 A HN 0.441 nan 8.150 nan 0.000 0.442 194 E N -0.035 120.122 120.200 -0.072 0.000 2.106 194 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 194 E C 2.179 178.772 176.600 -0.012 0.000 0.984 194 E CA 1.235 57.633 56.400 -0.004 0.000 0.806 194 E CB -0.493 29.207 29.700 0.000 0.000 0.750 194 E HN 0.427 nan 8.360 nan 0.000 0.458 195 V N 1.722 121.582 119.914 -0.091 0.000 2.358 195 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 195 V C 2.406 178.451 176.094 -0.083 0.000 1.047 195 V CA 1.400 63.636 62.300 -0.105 0.000 1.035 195 V CB -0.462 31.245 31.823 -0.193 0.000 0.658 195 V HN 0.188 nan 8.190 nan 0.000 0.452 196 I N -0.146 120.359 120.570 -0.109 0.000 2.315 196 I HA -0.221 3.948 4.170 -0.000 0.000 0.248 196 I C 2.564 178.759 176.117 0.130 0.000 1.117 196 I CA 1.589 62.838 61.300 -0.085 0.000 1.404 196 I CB -0.490 37.453 38.000 -0.095 0.000 1.071 196 I HN 0.285 nan 8.210 nan 0.000 0.419 197 K N 1.170 121.688 120.400 0.197 0.000 1.991 197 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 197 K C 2.080 178.846 176.600 0.278 0.000 1.049 197 K CA 2.317 58.839 56.287 0.393 0.000 0.932 197 K CB -0.249 32.450 32.500 0.332 0.000 0.717 197 K HN 0.213 nan 8.250 nan 0.000 0.441 198 T N 0.927 115.584 114.554 0.172 0.000 2.737 198 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 198 T C 1.884 176.621 174.700 0.061 0.000 1.040 198 T CA 1.488 63.676 62.100 0.147 0.000 1.142 198 T CB -0.308 68.636 68.868 0.128 0.000 0.861 198 T HN 0.454 nan 8.240 nan 0.000 0.456 199 A N 1.304 124.158 122.820 0.056 0.000 1.897 199 A HA 0.362 4.682 4.320 -0.000 0.000 0.215 199 A C 2.625 180.283 177.584 0.123 0.000 1.181 199 A CA 1.381 53.446 52.037 0.046 0.000 0.620 199 A CB -0.977 18.049 19.000 0.042 0.000 0.821 199 A HN 0.499 nan 8.150 nan 0.000 0.443 200 A N 0.266 123.224 122.820 0.230 0.000 2.125 200 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 200 A C 1.797 179.211 177.584 -0.283 0.000 1.156 200 A CA 1.364 53.439 52.037 0.063 0.000 0.671 200 A CB -0.759 18.276 19.000 0.059 0.000 0.794 200 A HN 0.993 nan 8.150 nan 0.000 0.459 201 I N -3.779 116.672 120.570 -0.198 0.000 4.025 201 I HA 0.221 4.391 4.170 -0.000 0.000 0.336 201 I C 1.203 177.235 176.117 -0.142 0.000 1.390 201 I CA 0.724 61.900 61.300 -0.206 0.000 1.099 201 I CB 0.381 38.327 38.000 -0.090 0.000 1.049 201 I HN 0.205 nan 8.210 nan 0.000 0.394 202 S N -0.094 115.469 115.700 -0.228 0.000 3.597 202 S HA 0.249 4.719 4.470 -0.000 0.000 0.206 202 S C 0.677 175.125 174.600 -0.252 0.000 0.948 202 S CA 0.118 58.078 58.200 -0.400 0.000 0.863 202 S CB 0.093 62.668 63.200 -1.041 0.000 1.015 202 S HN 0.266 nan 8.310 nan 0.000 0.616 203 S N 0.821 116.409 115.700 -0.187 0.000 2.478 203 S HA 0.454 4.924 4.470 -0.000 0.000 0.312 203 S C 0.439 175.031 174.600 -0.014 0.000 1.094 203 S CA -0.515 57.625 58.200 -0.100 0.000 1.081 203 S CB 1.608 64.753 63.200 -0.092 0.000 1.007 203 S HN 0.408 nan 8.310 nan 0.000 0.475 204 E N 3.253 123.438 120.200 -0.026 0.000 2.107 204 E HA -0.106 4.243 4.350 -0.000 0.000 0.191 204 E C 1.088 177.732 176.600 0.072 0.000 0.982 204 E CA 1.281 57.682 56.400 0.003 0.000 0.809 204 E CB 0.081 29.751 29.700 -0.049 0.000 0.756 204 E HN 0.785 nan 8.360 nan 0.000 0.459 205 E N 0.785 121.005 120.200 0.033 0.000 2.031 205 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 205 E C 1.894 178.531 176.600 0.061 0.000 0.994 205 E CA 1.565 57.988 56.400 0.038 0.000 0.800 205 E CB -0.216 29.489 29.700 0.008 0.000 0.752 205 E HN 0.105 nan 8.360 nan 0.000 0.447 206 E N -0.461 119.765 120.200 0.043 0.000 2.153 206 E HA -0.171 4.178 4.350 -0.000 0.000 0.194 206 E C 1.659 178.298 176.600 0.065 0.000 0.988 206 E CA 0.811 57.231 56.400 0.032 0.000 0.811 206 E CB -0.342 29.355 29.700 -0.005 0.000 0.746 206 E HN 0.284 nan 8.360 nan 0.000 0.466 207 F N 0.335 120.276 119.950 -0.014 0.000 2.113 207 F HA -0.140 4.386 4.527 -0.000 0.000 0.297 207 F C 2.206 178.029 175.800 0.038 0.000 1.103 207 F CA 1.888 59.896 58.000 0.013 0.000 1.248 207 F CB -0.681 38.316 39.000 -0.005 0.000 0.999 207 F HN -0.016 nan 8.300 nan 0.000 0.475 208 T N 0.503 115.238 114.554 0.301 0.000 2.684 208 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 208 T C 2.208 176.965 174.700 0.094 0.000 1.036 208 T CA 1.453 63.672 62.100 0.199 0.000 1.148 208 T CB -0.879 68.069 68.868 0.134 0.000 0.863 208 T HN 0.351 nan 8.240 nan 0.000 0.436 209 A N 1.013 123.873 122.820 0.066 0.000 1.986 209 A HA -0.034 4.285 4.320 -0.000 0.000 0.220 209 A C 2.288 179.896 177.584 0.040 0.000 1.171 209 A CA 1.269 53.331 52.037 0.043 0.000 0.640 209 A CB -0.836 18.183 19.000 0.032 0.000 0.811 209 A HN 0.495 nan 8.150 nan 0.000 0.451 210 L N -1.025 120.202 121.223 0.007 0.000 2.156 210 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 210 L C 2.576 179.499 176.870 0.088 0.000 1.095 210 L CA 1.244 56.106 54.840 0.036 0.000 0.770 210 L CB -0.431 41.556 42.059 -0.120 0.000 0.914 210 L HN 0.501 nan 8.230 nan 0.000 0.439 211 E N 0.095 120.297 120.200 0.003 0.000 2.047 211 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 211 E C 1.978 178.569 176.600 -0.015 0.000 0.987 211 E CA 1.294 57.696 56.400 0.003 0.000 0.799 211 E CB -0.049 29.698 29.700 0.078 0.000 0.752 211 E HN 0.539 nan 8.360 nan 0.000 0.449 212 E N 0.794 121.005 120.200 0.019 0.000 2.110 212 E HA -0.156 4.193 4.350 -0.000 0.000 0.193 212 E C 1.576 178.180 176.600 0.008 0.000 0.988 212 E CA 0.982 57.390 56.400 0.012 0.000 0.804 212 E CB -0.238 29.479 29.700 0.028 0.000 0.745 212 E HN 0.319 nan 8.360 nan 0.000 0.458 213 N N 0.664 119.388 118.700 0.040 0.000 2.446 213 N HA 0.014 4.754 4.740 -0.000 0.000 0.179 213 N C 1.739 177.275 175.510 0.043 0.000 1.054 213 N CA 0.273 53.366 53.050 0.071 0.000 0.905 213 N CB 0.035 38.599 38.487 0.128 0.000 0.973 213 N HN 0.087 nan 8.380 nan 0.000 0.448 214 A N 2.181 124.931 122.820 -0.116 0.000 1.873 214 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 214 A C 2.017 179.441 177.584 -0.266 0.000 1.269 214 A CA 1.778 53.477 52.037 -0.562 0.000 0.671 214 A CB -0.775 17.798 19.000 -0.712 0.000 0.842 214 A HN 0.311 nan 8.150 nan 0.000 0.460 215 E N -1.469 118.634 120.200 -0.161 0.000 2.023 215 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 215 E C 2.269 178.855 176.600 -0.025 0.000 1.003 215 E CA 1.823 58.173 56.400 -0.082 0.000 0.809 215 E CB -0.514 29.152 29.700 -0.058 0.000 0.755 215 E HN 0.695 nan 8.360 nan 0.000 0.449 216 T N 1.815 116.369 114.554 0.001 0.000 2.624 216 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 216 T C 2.035 176.770 174.700 0.059 0.000 1.041 216 T CA 1.532 63.651 62.100 0.032 0.000 1.159 216 T CB -0.375 68.522 68.868 0.048 0.000 0.863 216 T HN 0.126 nan 8.240 nan 0.000 0.434 217 I N 0.293 120.922 120.570 0.098 0.000 2.113 217 I HA -0.132 4.038 4.170 -0.000 0.000 0.238 217 I C 2.382 178.543 176.117 0.073 0.000 1.070 217 I CA 0.955 62.340 61.300 0.141 0.000 1.332 217 I CB -0.432 37.730 38.000 0.270 0.000 1.044 217 I HN 0.141 nan 8.210 nan 0.000 0.402 218 L N 1.101 122.377 121.223 0.089 0.000 2.187 218 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 218 L C 2.328 179.194 176.870 -0.008 0.000 1.100 218 L CA 1.855 56.725 54.840 0.050 0.000 0.765 218 L CB -0.699 41.387 42.059 0.045 0.000 0.904 218 L HN 0.140 nan 8.230 nan 0.000 0.437 219 K N -1.388 119.006 120.400 -0.009 0.000 2.243 219 K HA 0.034 4.354 4.320 -0.000 0.000 0.201 219 K C 1.908 178.483 176.600 -0.042 0.000 1.051 219 K CA 0.787 57.061 56.287 -0.023 0.000 0.970 219 K CB -0.001 32.490 32.500 -0.016 0.000 0.755 219 K HN 0.354 nan 8.250 nan 0.000 0.465 220 A N 0.461 123.262 122.820 -0.032 0.000 2.066 220 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 220 A C 1.946 179.422 177.584 -0.179 0.000 1.157 220 A CA 0.805 52.798 52.037 -0.073 0.000 0.670 220 A CB -0.091 18.931 19.000 0.036 0.000 0.804 220 A HN 0.145 nan 8.150 nan 0.000 0.453 221 V N -0.461 119.360 119.914 -0.156 0.000 2.649 221 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 221 V C 2.502 178.517 176.094 -0.132 0.000 1.054 221 V CA 1.784 63.949 62.300 -0.225 0.000 1.073 221 V CB -0.585 31.020 31.823 -0.362 0.000 0.699 221 V HN 0.529 nan 8.190 nan 0.000 0.463 222 R N -0.464 119.983 120.500 -0.087 0.000 2.128 222 R HA 0.113 4.453 4.340 -0.000 0.000 0.211 222 R C 1.424 177.688 176.300 -0.060 0.000 1.067 222 R CA -0.196 55.873 56.100 -0.052 0.000 1.010 222 R CB -0.043 30.240 30.300 -0.028 0.000 0.922 222 R HN 0.216 nan 8.270 nan 0.000 0.457 223 R N 3.104 123.560 120.500 -0.073 0.000 2.523 223 R HA -0.089 4.251 4.340 -0.000 0.000 0.281 223 R C -0.743 175.507 176.300 -0.083 0.000 0.969 223 R CA 0.805 56.862 56.100 -0.072 0.000 1.093 223 R CB 0.287 30.539 30.300 -0.080 0.000 0.917 223 R HN 0.207 nan 8.270 nan 0.000 0.408 224 E N 2.367 122.530 120.200 -0.062 0.000 2.373 224 E HA 0.068 4.418 4.350 -0.000 0.000 0.267 224 E C -0.581 175.976 176.600 -0.073 0.000 1.032 224 E CA -0.228 56.137 56.400 -0.059 0.000 0.889 224 E CB 1.496 31.172 29.700 -0.041 0.000 0.984 224 E HN 0.277 nan 8.360 nan 0.000 0.425 225 V N 2.999 122.868 119.914 -0.075 0.000 2.483 225 V HA 0.144 4.264 4.120 -0.000 0.000 0.295 225 V C 0.507 176.563 176.094 -0.063 0.000 1.035 225 V CA -0.425 61.824 62.300 -0.084 0.000 0.896 225 V CB 1.926 33.687 31.823 -0.104 0.000 0.986 225 V HN 0.857 nan 8.190 nan 0.000 0.447 226 T N 3.289 117.802 114.554 -0.069 0.000 2.849 226 T HA 0.302 4.652 4.350 -0.000 0.000 0.284 226 T C -1.452 173.214 174.700 -0.057 0.000 1.004 226 T CA -1.330 60.736 62.100 -0.058 0.000 1.021 226 T CB 1.105 69.936 68.868 -0.061 0.000 1.013 226 T HN 0.480 nan 8.240 nan 0.000 0.527 227 P HA -0.036 nan 4.420 nan 0.000 0.218 227 P C 1.231 178.506 177.300 -0.043 0.000 1.154 227 P CA 1.606 64.686 63.100 -0.033 0.000 0.872 227 P CB -0.262 31.422 31.700 -0.027 0.000 0.790 228 G N -1.651 107.108 108.800 -0.068 0.000 3.453 228 G HA2 0.124 4.084 3.960 -0.000 0.000 0.263 228 G HA3 0.124 4.084 3.960 -0.000 0.000 0.263 228 G C 0.065 174.846 174.900 -0.198 0.000 1.060 228 G CA -0.214 44.831 45.100 -0.091 0.000 0.793 228 G HN 0.377 nan 8.290 nan 0.000 0.532 229 E N -0.467 119.592 120.200 -0.234 0.000 2.334 229 E HA 0.582 4.932 4.350 -0.000 0.000 0.256 229 E C -1.270 175.084 176.600 -0.410 0.000 0.958 229 E CA -1.057 55.080 56.400 -0.439 0.000 0.821 229 E CB 0.900 30.434 29.700 -0.276 0.000 1.269 229 E HN 0.341 nan 8.360 nan 0.000 0.413 230 H N -0.414 118.621 119.070 -0.058 0.000 2.459 230 H HA 0.342 4.897 4.556 -0.000 0.000 0.332 230 H C 0.377 175.617 175.328 -0.148 0.000 1.094 230 H CA -0.952 55.058 56.048 -0.063 0.000 1.224 230 H CB 1.619 31.358 29.762 -0.038 0.000 1.449 230 H HN 0.425 nan 8.280 nan 0.000 0.484 231 R N 1.418 121.811 120.500 -0.179 0.000 2.226 231 R HA -0.128 4.212 4.340 -0.000 0.000 0.246 231 R C -0.181 175.611 176.300 -0.847 0.000 1.161 231 R CA 1.347 57.098 56.100 -0.581 0.000 0.997 231 R CB 0.019 29.795 30.300 -0.874 0.000 0.870 231 R HN 0.507 nan 8.270 nan 0.000 0.465 232 F N 0.078 120.092 119.950 0.107 0.000 2.908 232 F HA 0.245 4.771 4.527 -0.000 0.000 0.328 232 F C 0.439 176.292 175.800 0.090 0.000 1.211 232 F CA -0.888 57.168 58.000 0.094 0.000 1.291 232 F CB 0.061 39.146 39.000 0.141 0.000 0.962 232 F HN -0.187 nan 8.300 nan 0.000 0.505 233 E N 0.222 120.512 120.200 0.150 0.000 2.435 233 E HA 0.386 4.736 4.350 -0.000 0.000 0.256 233 E C 1.683 178.353 176.600 0.115 0.000 1.245 233 E CA 1.291 57.774 56.400 0.139 0.000 0.989 233 E CB 0.292 30.030 29.700 0.065 0.000 0.983 233 E HN 0.379 nan 8.360 nan 0.000 0.480 234 G N 0.829 109.681 108.800 0.087 0.000 4.328 234 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.222 234 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.222 234 G C 0.943 175.899 174.900 0.093 0.000 1.366 234 G CA 1.307 46.450 45.100 0.073 0.000 1.115 234 G HN 0.943 nan 8.290 nan 0.000 0.667 235 T N 0.502 115.136 114.554 0.133 0.000 3.256 235 T HA 0.571 4.921 4.350 -0.000 0.000 0.237 235 T C 1.268 176.074 174.700 0.177 0.000 0.908 235 T CA 0.999 63.187 62.100 0.146 0.000 0.966 235 T CB 0.161 69.124 68.868 0.158 0.000 1.134 235 T HN 0.564 nan 8.240 nan 0.000 0.573 236 E N 0.548 120.842 120.200 0.157 0.000 2.033 236 E HA -0.088 4.262 4.350 -0.000 0.000 0.189 236 E C 1.904 178.592 176.600 0.146 0.000 0.979 236 E CA 1.270 57.773 56.400 0.171 0.000 0.802 236 E CB 0.226 29.986 29.700 0.101 0.000 0.763 236 E HN 0.650 nan 8.360 nan 0.000 0.449 237 E N 1.039 121.302 120.200 0.105 0.000 2.047 237 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 237 E C 1.998 178.637 176.600 0.064 0.000 0.987 237 E CA 0.807 57.257 56.400 0.083 0.000 0.799 237 E CB -0.463 29.274 29.700 0.061 0.000 0.752 237 E HN 0.269 nan 8.360 nan 0.000 0.449 238 I N 0.386 120.996 120.570 0.065 0.000 2.185 238 I HA -0.296 3.874 4.170 -0.000 0.000 0.246 238 I C 2.250 178.395 176.117 0.047 0.000 1.088 238 I CA 0.989 62.323 61.300 0.057 0.000 1.347 238 I CB -0.265 37.777 38.000 0.071 0.000 1.041 238 I HN 0.120 nan 8.210 nan 0.000 0.415 239 L N 0.985 122.237 121.223 0.048 0.000 2.046 239 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 239 L C 2.436 179.294 176.870 -0.020 0.000 1.077 239 L CA 1.900 56.741 54.840 0.002 0.000 0.747 239 L CB -0.646 41.371 42.059 -0.070 0.000 0.896 239 L HN 0.081 nan 8.230 nan 0.000 0.432 240 K N -0.983 119.422 120.400 0.008 0.000 2.209 240 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 240 K C 1.911 178.499 176.600 -0.020 0.000 1.048 240 K CA 1.075 57.352 56.287 -0.017 0.000 0.940 240 K CB -0.099 32.414 32.500 0.022 0.000 0.729 240 K HN 0.462 nan 8.250 nan 0.000 0.451 241 A N 1.233 124.052 122.820 -0.001 0.000 1.897 241 A HA -0.081 4.238 4.320 -0.000 0.000 0.215 241 A C 1.968 179.543 177.584 -0.014 0.000 1.181 241 A CA 0.827 52.862 52.037 -0.003 0.000 0.620 241 A CB -0.279 18.727 19.000 0.010 0.000 0.821 241 A HN 0.159 nan 8.150 nan 0.000 0.443 242 R N 0.053 120.543 120.500 -0.016 0.000 2.081 242 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 242 R C 1.974 178.239 176.300 -0.058 0.000 1.131 242 R CA 1.413 57.493 56.100 -0.033 0.000 0.960 242 R CB -0.936 29.348 30.300 -0.027 0.000 0.856 242 R HN 0.661 nan 8.270 nan 0.000 0.436 243 I N 0.418 120.946 120.570 -0.070 0.000 2.163 243 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 243 I C 2.108 178.187 176.117 -0.064 0.000 1.081 243 I CA 0.790 62.036 61.300 -0.090 0.000 1.353 243 I CB -0.386 37.543 38.000 -0.118 0.000 1.054 243 I HN 0.007 nan 8.210 nan 0.000 0.407 244 L N 1.219 122.410 121.223 -0.052 0.000 2.043 244 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 244 L C 2.764 179.625 176.870 -0.015 0.000 1.075 244 L CA 2.156 56.975 54.840 -0.035 0.000 0.752 244 L CB -1.366 40.675 42.059 -0.029 0.000 0.891 244 L HN 0.245 nan 8.230 nan 0.000 0.432 245 A N -1.713 121.099 122.820 -0.014 0.000 1.884 245 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 245 A C 2.629 180.229 177.584 0.026 0.000 1.197 245 A CA 2.504 54.540 52.037 -0.000 0.000 0.637 245 A CB -1.109 17.882 19.000 -0.014 0.000 0.827 245 A HN 0.461 nan 8.150 nan 0.000 0.450 246 S N -0.844 114.861 115.700 0.010 0.000 2.368 246 S HA 0.042 4.512 4.470 -0.000 0.000 0.224 246 S C 2.177 176.803 174.600 0.043 0.000 1.029 246 S CA 1.490 59.711 58.200 0.034 0.000 0.988 246 S CB -0.526 62.669 63.200 -0.009 0.000 0.838 246 S HN 0.855 nan 8.310 nan 0.000 0.462 247 A N 2.126 124.949 122.820 0.005 0.000 1.858 247 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 247 A C 2.282 179.876 177.584 0.016 0.000 1.190 247 A CA 1.392 53.425 52.037 -0.006 0.000 0.617 247 A CB -0.727 18.254 19.000 -0.031 0.000 0.827 247 A HN 0.595 nan 8.150 nan 0.000 0.443 248 R N -1.686 118.832 120.500 0.031 0.000 2.083 248 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 248 R C 2.281 178.645 176.300 0.106 0.000 1.137 248 R CA 1.865 57.996 56.100 0.052 0.000 0.951 248 R CB -0.601 29.726 30.300 0.046 0.000 0.851 248 R HN 0.793 nan 8.270 nan 0.000 0.434 249 H N 0.972 120.065 119.070 0.039 0.000 2.389 249 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 249 H C 2.025 177.422 175.328 0.115 0.000 1.081 249 H CA 1.839 57.938 56.048 0.084 0.000 1.345 249 H CB 0.083 29.872 29.762 0.045 0.000 1.393 249 H HN 0.039 nan 8.280 nan 0.000 0.520 250 K N -0.234 120.155 120.400 -0.018 0.000 2.097 250 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 250 K C 2.265 178.805 176.600 -0.099 0.000 1.050 250 K CA 0.999 57.234 56.287 -0.086 0.000 0.938 250 K CB -0.227 32.255 32.500 -0.030 0.000 0.718 250 K HN 0.318 nan 8.250 nan 0.000 0.442 251 A N 0.457 123.248 122.820 -0.047 0.000 1.902 251 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 251 A C 2.070 179.616 177.584 -0.063 0.000 1.181 251 A CA 1.558 53.566 52.037 -0.048 0.000 0.623 251 A CB -0.932 18.058 19.000 -0.016 0.000 0.818 251 A HN 0.622 nan 8.150 nan 0.000 0.443 252 Y N 0.698 120.919 120.300 -0.132 0.000 2.145 252 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 252 Y C 2.244 178.041 175.900 -0.172 0.000 1.145 252 Y CA 2.096 60.117 58.100 -0.131 0.000 1.148 252 Y CB -0.442 37.954 38.460 -0.106 0.000 0.981 252 Y HN 0.051 nan 8.280 nan 0.000 0.507 253 V N -0.812 118.849 119.914 -0.421 0.000 2.358 253 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 253 V C 2.393 178.299 176.094 -0.313 0.000 1.047 253 V CA 1.656 63.699 62.300 -0.428 0.000 1.035 253 V CB -0.848 30.802 31.823 -0.288 0.000 0.658 253 V HN 0.369 nan 8.190 nan 0.000 0.452 254 V N -0.104 119.677 119.914 -0.223 0.000 2.358 254 V HA -0.215 3.904 4.120 -0.000 0.000 0.246 254 V C 2.590 178.583 176.094 -0.168 0.000 1.047 254 V CA 2.287 64.492 62.300 -0.158 0.000 1.035 254 V CB -0.359 31.397 31.823 -0.110 0.000 0.658 254 V HN 0.574 nan 8.190 nan 0.000 0.452 255 S N 0.231 115.814 115.700 -0.194 0.000 2.400 255 S HA -0.164 4.306 4.470 -0.000 0.000 0.232 255 S C 2.017 176.502 174.600 -0.192 0.000 1.025 255 S CA 1.423 59.521 58.200 -0.170 0.000 0.993 255 S CB -0.350 62.758 63.200 -0.152 0.000 0.808 255 S HN 0.669 nan 8.310 nan 0.000 0.478 256 A N 0.168 122.815 122.820 -0.289 0.000 2.123 256 A HA 0.145 4.465 4.320 -0.000 0.000 0.214 256 A C 0.955 178.435 177.584 -0.173 0.000 1.152 256 A CA 0.851 52.734 52.037 -0.257 0.000 0.728 256 A CB 0.113 18.874 19.000 -0.397 0.000 0.814 256 A HN 0.385 nan 8.150 nan 0.000 0.464 257 D N -1.328 118.976 120.400 -0.159 0.000 3.220 257 D HA 0.074 4.714 4.640 -0.000 0.000 0.309 257 D C 0.726 176.974 176.300 -0.086 0.000 1.276 257 D CA -0.036 53.901 54.000 -0.105 0.000 0.736 257 D CB -0.196 40.547 40.800 -0.096 0.000 1.304 257 D HN 0.312 nan 8.370 nan 0.000 0.582 258 E N 0.727 120.879 120.200 -0.081 0.000 2.086 258 E HA -0.252 4.098 4.350 -0.000 0.000 0.205 258 E C 0.756 177.332 176.600 -0.039 0.000 1.027 258 E CA 1.083 57.447 56.400 -0.061 0.000 0.830 258 E CB 0.215 29.883 29.700 -0.053 0.000 0.751 258 E HN 0.277 nan 8.360 nan 0.000 0.456 259 R N 0.780 121.261 120.500 -0.031 0.000 3.081 259 R HA 0.060 4.400 4.340 -0.000 0.000 0.280 259 R C -0.498 175.789 176.300 -0.021 0.000 1.372 259 R CA 0.203 56.292 56.100 -0.018 0.000 1.242 259 R CB -0.219 30.077 30.300 -0.007 0.000 1.316 259 R HN 0.282 nan 8.270 nan 0.000 0.585 260 E N -0.019 120.164 120.200 -0.029 0.000 2.202 260 E HA -0.230 4.119 4.350 -0.000 0.000 0.169 260 E C 0.536 177.125 176.600 -0.019 0.000 1.536 260 E CA 0.341 56.726 56.400 -0.025 0.000 0.664 260 E CB -0.769 28.920 29.700 -0.019 0.000 1.064 260 E HN 0.660 nan 8.360 nan 0.000 0.327 261 G N 0.877 109.663 108.800 -0.023 0.000 2.762 261 G HA2 0.403 4.363 3.960 -0.000 0.000 0.209 261 G HA3 0.403 4.363 3.960 -0.000 0.000 0.209 261 G C 0.784 175.674 174.900 -0.015 0.000 1.134 261 G CA 0.728 45.817 45.100 -0.018 0.000 0.781 261 G HN 0.636 nan 8.290 nan 0.000 0.528 262 G N 0.035 108.823 108.800 -0.021 0.000 3.410 262 G HA2 0.144 4.104 3.960 -0.000 0.000 0.127 262 G HA3 0.144 4.104 3.960 -0.000 0.000 0.127 262 G C 1.004 175.894 174.900 -0.016 0.000 1.332 262 G CA 0.483 45.574 45.100 -0.015 0.000 1.156 262 G HN 0.113 nan 8.290 nan 0.000 0.591 263 L N 1.605 122.809 121.223 -0.032 0.000 2.051 263 L HA 0.078 4.418 4.340 -0.000 0.000 0.214 263 L C 2.603 179.452 176.870 -0.035 0.000 1.076 263 L CA 2.580 57.399 54.840 -0.035 0.000 0.758 263 L CB -0.474 41.541 42.059 -0.075 0.000 0.890 263 L HN 0.396 nan 8.230 nan 0.000 0.433 264 R N -0.661 119.809 120.500 -0.050 0.000 2.293 264 R HA -0.144 4.196 4.340 -0.000 0.000 0.219 264 R C 1.906 178.196 176.300 -0.017 0.000 1.091 264 R CA 1.248 57.320 56.100 -0.047 0.000 1.004 264 R CB -0.351 29.916 30.300 -0.055 0.000 0.865 264 R HN 0.617 nan 8.270 nan 0.000 0.469 265 N N -0.009 118.692 118.700 0.002 0.000 2.120 265 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 265 N C 1.484 177.024 175.510 0.049 0.000 1.024 265 N CA 1.192 54.258 53.050 0.027 0.000 0.852 265 N CB -0.083 38.428 38.487 0.039 0.000 1.003 265 N HN 0.188 nan 8.380 nan 0.000 0.424 266 L N 1.043 122.299 121.223 0.054 0.000 2.089 266 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 266 L C 1.895 178.828 176.870 0.105 0.000 1.079 266 L CA 1.045 55.937 54.840 0.087 0.000 0.758 266 L CB -0.558 41.548 42.059 0.078 0.000 0.891 266 L HN 0.276 nan 8.230 nan 0.000 0.433 267 L N -0.501 120.750 121.223 0.046 0.000 2.633 267 L HA -0.132 4.208 4.340 -0.000 0.000 0.235 267 L C 1.528 178.351 176.870 -0.078 0.000 1.163 267 L CA 0.686 55.534 54.840 0.013 0.000 0.859 267 L CB -0.538 41.501 42.059 -0.033 0.000 0.973 267 L HN 0.367 nan 8.230 nan 0.000 0.451 268 N N -0.826 117.856 118.700 -0.031 0.000 2.321 268 N HA -0.019 4.721 4.740 -0.000 0.000 0.242 268 N C -0.316 175.266 175.510 0.121 0.000 1.141 268 N CA -0.462 52.525 53.050 -0.104 0.000 0.864 268 N CB 0.363 38.842 38.487 -0.012 0.000 1.100 268 N HN 0.185 nan 8.380 nan 0.000 0.510 269 W N 0.526 121.840 121.300 0.024 0.000 2.253 269 W HA 0.279 4.939 4.660 -0.000 0.000 0.322 269 W C 1.232 177.848 176.519 0.163 0.000 1.342 269 W CA 1.031 58.426 57.345 0.084 0.000 1.218 269 W CB 0.236 29.741 29.460 0.075 0.000 1.205 269 W HN 0.278 nan 8.180 nan 0.000 0.551 270 G N 3.531 112.068 108.800 -0.438 0.000 2.205 270 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.261 270 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.261 270 G C 0.785 175.517 174.900 -0.279 0.000 0.980 270 G CA 0.694 45.481 45.100 -0.521 0.000 0.632 270 G HN 0.689 nan 8.290 nan 0.000 0.533 271 H N 0.504 119.421 119.070 -0.255 0.000 2.544 271 H HA 0.335 4.891 4.556 -0.000 0.000 0.269 271 H C 2.687 177.911 175.328 -0.173 0.000 0.970 271 H CA 1.372 57.228 56.048 -0.319 0.000 1.219 271 H CB 0.194 29.755 29.762 -0.334 0.000 1.421 271 H HN 0.415 nan 8.280 nan 0.000 0.555 272 S N 0.284 116.003 115.700 0.032 0.000 2.348 272 S HA -0.090 4.380 4.470 -0.000 0.000 0.221 272 S C 1.997 176.603 174.600 0.011 0.000 1.033 272 S CA 1.136 59.367 58.200 0.051 0.000 1.010 272 S CB 0.013 63.238 63.200 0.042 0.000 0.891 272 S HN 0.299 nan 8.310 nan 0.000 0.442 273 I N 1.472 122.012 120.570 -0.050 0.000 2.480 273 I HA -0.002 4.168 4.170 -0.000 0.000 0.251 273 I C 2.685 178.750 176.117 -0.087 0.000 1.124 273 I CA 1.086 62.348 61.300 -0.064 0.000 1.444 273 I CB -1.991 35.952 38.000 -0.094 0.000 1.098 273 I HN 0.344 nan 8.210 nan 0.000 0.428 274 G N 0.607 109.307 108.800 -0.166 0.000 2.491 274 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 274 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 274 G C 1.579 176.413 174.900 -0.110 0.000 1.180 274 G CA 0.962 45.919 45.100 -0.238 0.000 0.774 274 G HN 0.439 nan 8.290 nan 0.000 0.562 275 H N 0.268 119.313 119.070 -0.042 0.000 2.389 275 H HA 0.119 4.675 4.556 -0.000 0.000 0.299 275 H C 2.932 178.255 175.328 -0.008 0.000 1.081 275 H CA 0.545 56.597 56.048 0.007 0.000 1.345 275 H CB 0.147 29.934 29.762 0.042 0.000 1.393 275 H HN 0.438 nan 8.280 nan 0.000 0.520 276 A N 0.803 123.687 122.820 0.107 0.000 1.933 276 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 276 A C 2.305 179.906 177.584 0.029 0.000 1.175 276 A CA 1.240 53.307 52.037 0.050 0.000 0.628 276 A CB -0.529 18.485 19.000 0.023 0.000 0.814 276 A HN 0.314 nan 8.150 nan 0.000 0.444 277 I N -1.055 119.518 120.570 0.005 0.000 2.110 277 I HA -0.238 3.932 4.170 -0.000 0.000 0.236 277 I C 2.539 178.662 176.117 0.009 0.000 1.068 277 I CA 1.688 62.979 61.300 -0.016 0.000 1.333 277 I CB -0.487 37.484 38.000 -0.050 0.000 1.054 277 I HN 0.513 nan 8.210 nan 0.000 0.402 278 E N 1.241 121.459 120.200 0.030 0.000 2.136 278 E HA -0.352 3.998 4.350 -0.000 0.000 0.208 278 E C 2.136 178.767 176.600 0.052 0.000 1.035 278 E CA 1.967 58.403 56.400 0.061 0.000 0.838 278 E CB -0.154 29.633 29.700 0.145 0.000 0.748 278 E HN 0.503 nan 8.360 nan 0.000 0.459 279 A N 0.326 123.179 122.820 0.055 0.000 1.986 279 A HA -0.196 4.123 4.320 -0.000 0.000 0.220 279 A C 2.094 179.699 177.584 0.036 0.000 1.171 279 A CA 1.771 53.831 52.037 0.038 0.000 0.640 279 A CB -0.536 18.487 19.000 0.039 0.000 0.811 279 A HN 0.422 nan 8.150 nan 0.000 0.451 280 I N -1.530 119.058 120.570 0.031 0.000 2.867 280 I HA -0.009 4.161 4.170 -0.000 0.000 0.265 280 I C 1.781 177.907 176.117 0.016 0.000 1.162 280 I CA 0.486 61.799 61.300 0.023 0.000 1.471 280 I CB -0.091 37.914 38.000 0.009 0.000 1.123 280 I HN 0.194 nan 8.210 nan 0.000 0.440 281 L N -0.139 121.092 121.223 0.012 0.000 2.529 281 L HA 0.101 4.441 4.340 -0.000 0.000 0.223 281 L C 1.366 178.246 176.870 0.016 0.000 1.113 281 L CA 0.105 54.951 54.840 0.011 0.000 0.861 281 L CB -0.288 41.771 42.059 0.001 0.000 1.012 281 L HN 0.155 nan 8.230 nan 0.000 0.461 282 T N 1.435 116.002 114.554 0.022 0.000 2.898 282 T HA 0.129 4.479 4.350 -0.000 0.000 0.301 282 T C -1.523 173.188 174.700 0.018 0.000 1.049 282 T CA -1.202 60.912 62.100 0.023 0.000 1.095 282 T CB 1.044 69.928 68.868 0.027 0.000 0.976 282 T HN 0.001 nan 8.240 nan 0.000 0.539 283 P HA 0.134 nan 4.420 nan 0.000 0.255 283 P C 0.587 177.897 177.300 0.018 0.000 1.248 283 P CA 0.170 63.281 63.100 0.017 0.000 0.807 283 P CB 0.364 32.072 31.700 0.013 0.000 1.150 284 Q N -0.100 119.710 119.800 0.016 0.000 2.167 284 Q HA 0.006 4.345 4.340 -0.000 0.000 0.202 284 Q C 0.840 176.849 176.000 0.016 0.000 0.970 284 Q CA 1.117 56.930 55.803 0.015 0.000 0.855 284 Q CB -0.222 28.525 28.738 0.014 0.000 0.911 284 Q HN 0.270 nan 8.270 nan 0.000 0.438 285 I N 1.212 121.791 120.570 0.016 0.000 2.362 285 I HA 0.208 4.377 4.170 -0.000 0.000 0.289 285 I C 0.090 176.221 176.117 0.022 0.000 0.994 285 I CA -1.007 60.300 61.300 0.012 0.000 1.158 285 I CB 0.565 38.566 38.000 0.002 0.000 1.315 285 I HN 0.091 nan 8.210 nan 0.000 0.451 286 L N 4.389 125.625 121.223 0.023 0.000 2.461 286 L HA -0.014 4.326 4.340 -0.000 0.000 0.259 286 L C 1.879 178.782 176.870 0.056 0.000 1.248 286 L CA -0.060 54.804 54.840 0.041 0.000 0.823 286 L CB 0.019 42.097 42.059 0.032 0.000 1.111 286 L HN 0.620 nan 8.230 nan 0.000 0.516 287 H N 0.613 119.666 119.070 -0.028 0.000 2.326 287 H HA -0.073 4.483 4.556 -0.000 0.000 0.301 287 H C 1.775 177.045 175.328 -0.097 0.000 1.081 287 H CA 1.696 57.714 56.048 -0.050 0.000 1.334 287 H CB -0.206 29.546 29.762 -0.016 0.000 1.385 287 H HN 0.710 nan 8.280 nan 0.000 0.504 288 G N -0.062 108.634 108.800 -0.174 0.000 2.422 288 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 288 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 288 G C 1.635 176.411 174.900 -0.206 0.000 1.146 288 G CA 0.823 45.776 45.100 -0.244 0.000 0.769 288 G HN 0.509 nan 8.290 nan 0.000 0.547 289 E N -0.606 119.521 120.200 -0.123 0.000 2.077 289 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 289 E C 2.545 179.068 176.600 -0.129 0.000 0.989 289 E CA 1.158 57.504 56.400 -0.091 0.000 0.800 289 E CB -0.185 29.490 29.700 -0.041 0.000 0.746 289 E HN 0.429 nan 8.360 nan 0.000 0.452 290 C N 0.109 119.317 119.300 -0.154 0.000 2.446 290 C HA -0.023 4.437 4.460 -0.000 0.000 0.279 290 C C 2.581 177.400 174.990 -0.284 0.000 1.366 290 C CA 0.077 58.994 59.018 -0.169 0.000 1.763 290 C CB -0.510 27.166 27.740 -0.107 0.000 1.929 290 C HN 0.250 nan 8.230 nan 0.000 0.509 291 V N 1.328 120.991 119.914 -0.418 0.000 2.453 291 V HA -0.121 3.999 4.120 -0.000 0.000 0.247 291 V C 2.702 178.583 176.094 -0.355 0.000 1.048 291 V CA 1.958 63.942 62.300 -0.526 0.000 1.049 291 V CB -1.201 30.217 31.823 -0.676 0.000 0.672 291 V HN 0.558 nan 8.190 nan 0.000 0.457 292 A N 0.609 123.281 122.820 -0.247 0.000 1.865 292 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 292 A C 2.161 179.642 177.584 -0.172 0.000 1.191 292 A CA 2.106 54.043 52.037 -0.167 0.000 0.623 292 A CB -0.619 18.324 19.000 -0.095 0.000 0.826 292 A HN 0.491 nan 8.150 nan 0.000 0.444 293 I N -0.187 120.290 120.570 -0.154 0.000 2.335 293 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 293 I C 2.610 178.621 176.117 -0.178 0.000 1.129 293 I CA 1.088 62.309 61.300 -0.133 0.000 1.402 293 I CB -0.660 37.275 38.000 -0.108 0.000 1.069 293 I HN 0.416 nan 8.210 nan 0.000 0.424 294 G N 0.759 109.412 108.800 -0.244 0.000 2.402 294 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 294 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 294 G C 1.737 176.405 174.900 -0.388 0.000 1.162 294 G CA 0.381 45.310 45.100 -0.286 0.000 0.777 294 G HN 0.219 nan 8.290 nan 0.000 0.539 295 M N 0.167 119.454 119.600 -0.522 0.000 2.159 295 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 295 M C 2.645 178.673 176.300 -0.454 0.000 1.063 295 M CA 0.897 55.672 55.300 -0.875 0.000 1.110 295 M CB -0.313 31.714 32.600 -0.956 0.000 1.374 295 M HN 0.105 nan 8.290 nan 0.000 0.411 296 V N 0.273 120.050 119.914 -0.228 0.000 2.358 296 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 296 V C 2.408 178.460 176.094 -0.069 0.000 1.047 296 V CA 1.485 63.736 62.300 -0.082 0.000 1.035 296 V CB -0.683 31.110 31.823 -0.049 0.000 0.658 296 V HN 0.360 nan 8.190 nan 0.000 0.452 297 K N 0.096 120.430 120.400 -0.109 0.000 2.148 297 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 297 K C 2.056 178.618 176.600 -0.065 0.000 1.050 297 K CA 1.199 57.438 56.287 -0.081 0.000 0.942 297 K CB -0.238 32.205 32.500 -0.096 0.000 0.724 297 K HN 0.561 nan 8.250 nan 0.000 0.446 298 E N 0.181 120.316 120.200 -0.110 0.000 2.158 298 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 298 E C 1.903 178.565 176.600 0.103 0.000 0.982 298 E CA 0.666 57.042 56.400 -0.041 0.000 0.823 298 E CB 0.069 29.665 29.700 -0.172 0.000 0.766 298 E HN 0.248 nan 8.360 nan 0.000 0.468 299 A N 1.462 124.355 122.820 0.122 0.000 1.873 299 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 299 A C 1.883 179.540 177.584 0.121 0.000 1.186 299 A CA 1.311 53.481 52.037 0.222 0.000 0.616 299 A CB -0.386 18.759 19.000 0.242 0.000 0.823 299 A HN 0.144 nan 8.150 nan 0.000 0.442 300 E N -0.688 119.554 120.200 0.070 0.000 2.097 300 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 300 E C 1.937 178.582 176.600 0.076 0.000 1.000 300 E CA 1.396 57.829 56.400 0.054 0.000 0.804 300 E CB -0.296 29.414 29.700 0.016 0.000 0.740 300 E HN 0.542 nan 8.360 nan 0.000 0.454 301 L N 0.714 121.976 121.223 0.065 0.000 2.093 301 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 301 L C 2.196 179.138 176.870 0.121 0.000 1.085 301 L CA 1.806 56.701 54.840 0.092 0.000 0.755 301 L CB -0.429 41.660 42.059 0.050 0.000 0.904 301 L HN 0.024 nan 8.230 nan 0.000 0.435 302 A N -0.197 122.680 122.820 0.095 0.000 1.883 302 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 302 A C 2.574 180.171 177.584 0.022 0.000 1.186 302 A CA 1.912 53.980 52.037 0.051 0.000 0.624 302 A CB -0.697 18.356 19.000 0.089 0.000 0.822 302 A HN 0.516 nan 8.150 nan 0.000 0.444 303 R N -1.434 119.098 120.500 0.054 0.000 2.092 303 R HA -0.192 4.148 4.340 -0.000 0.000 0.231 303 R C 2.157 178.481 176.300 0.040 0.000 1.119 303 R CA 1.778 57.899 56.100 0.035 0.000 0.970 303 R CB -0.442 29.886 30.300 0.047 0.000 0.864 303 R HN 0.768 nan 8.270 nan 0.000 0.440 304 H N 0.415 119.477 119.070 -0.013 0.000 2.387 304 H HA -0.066 4.490 4.556 -0.000 0.000 0.299 304 H C 1.531 176.842 175.328 -0.028 0.000 1.099 304 H CA 1.827 57.866 56.048 -0.015 0.000 1.315 304 H CB -0.112 29.644 29.762 -0.010 0.000 1.380 304 H HN 0.193 nan 8.280 nan 0.000 0.513 305 L N -0.760 120.392 121.223 -0.118 0.000 2.591 305 L HA 0.204 4.544 4.340 -0.000 0.000 0.228 305 L C 1.821 178.591 176.870 -0.167 0.000 1.133 305 L CA 0.507 55.236 54.840 -0.185 0.000 0.880 305 L CB 0.096 42.092 42.059 -0.106 0.000 1.033 305 L HN 0.669 nan 8.230 nan 0.000 0.450 306 G N 0.063 108.786 108.800 -0.128 0.000 2.179 306 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 306 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 306 G C 0.690 175.531 174.900 -0.097 0.000 0.977 306 G CA 0.535 45.575 45.100 -0.100 0.000 0.641 306 G HN 0.251 nan 8.290 nan 0.000 0.533 307 I N -0.148 120.339 120.570 -0.138 0.000 2.206 307 I HA 0.274 4.444 4.170 -0.000 0.000 0.239 307 I C 1.572 177.652 176.117 -0.062 0.000 1.078 307 I CA 0.753 61.961 61.300 -0.154 0.000 1.367 307 I CB -0.382 37.441 38.000 -0.295 0.000 1.078 307 I HN 0.325 nan 8.210 nan 0.000 0.413 308 L N 0.208 121.407 121.223 -0.041 0.000 2.439 308 L HA 0.339 4.679 4.340 -0.000 0.000 0.259 308 L C 0.029 176.892 176.870 -0.012 0.000 1.129 308 L CA -0.356 54.475 54.840 -0.015 0.000 0.803 308 L CB 0.555 42.624 42.059 0.016 0.000 1.161 308 L HN -0.016 nan 8.230 nan 0.000 0.462 309 K N 0.858 121.249 120.400 -0.014 0.000 2.185 309 K HA 0.470 4.790 4.320 -0.000 0.000 0.269 309 K C 1.036 177.634 176.600 -0.003 0.000 0.987 309 K CA 0.432 56.712 56.287 -0.013 0.000 0.865 309 K CB 1.450 33.937 32.500 -0.022 0.000 1.090 309 K HN 0.706 nan 8.250 nan 0.000 0.450 310 G N 1.862 110.664 108.800 0.003 0.000 2.556 310 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 310 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 310 G C 1.158 176.063 174.900 0.009 0.000 1.156 310 G CA 1.427 46.534 45.100 0.011 0.000 0.766 310 G HN 0.459 nan 8.290 nan 0.000 0.583 311 V N 1.486 121.400 119.914 -0.001 0.000 2.287 311 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 311 V C 3.325 179.411 176.094 -0.013 0.000 1.053 311 V CA 2.234 64.532 62.300 -0.004 0.000 1.027 311 V CB -1.024 30.791 31.823 -0.012 0.000 0.646 311 V HN 0.530 nan 8.190 nan 0.000 0.447 312 A N -0.278 122.524 122.820 -0.029 0.000 1.898 312 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 312 A C 2.388 179.962 177.584 -0.017 0.000 1.181 312 A CA 1.948 53.948 52.037 -0.061 0.000 0.620 312 A CB -0.646 18.301 19.000 -0.087 0.000 0.819 312 A HN 0.338 nan 8.150 nan 0.000 0.442 313 V N 1.098 121.025 119.914 0.021 0.000 2.233 313 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 313 V C 3.015 179.149 176.094 0.068 0.000 1.050 313 V CA 2.557 64.895 62.300 0.062 0.000 1.010 313 V CB -1.207 30.651 31.823 0.057 0.000 0.637 313 V HN 0.805 nan 8.190 nan 0.000 0.444 314 S N 0.400 116.129 115.700 0.048 0.000 2.419 314 S HA -0.261 4.208 4.470 -0.000 0.000 0.233 314 S C 2.068 176.711 174.600 0.071 0.000 1.016 314 S CA 1.635 59.867 58.200 0.053 0.000 0.974 314 S CB -0.580 62.643 63.200 0.037 0.000 0.786 314 S HN 0.583 nan 8.310 nan 0.000 0.492 315 R N 0.584 121.122 120.500 0.062 0.000 2.115 315 R HA 0.015 4.355 4.340 -0.000 0.000 0.230 315 R C 1.931 178.345 176.300 0.190 0.000 1.111 315 R CA 1.279 57.433 56.100 0.089 0.000 0.976 315 R CB -0.266 30.043 30.300 0.015 0.000 0.870 315 R HN 0.382 nan 8.270 nan 0.000 0.445 316 I N 0.575 121.253 120.570 0.181 0.000 2.142 316 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 316 I C 2.424 178.705 176.117 0.274 0.000 1.078 316 I CA 1.039 62.541 61.300 0.337 0.000 1.343 316 I CB -1.185 37.000 38.000 0.308 0.000 1.046 316 I HN 0.029 nan 8.210 nan 0.000 0.405 317 V N 1.394 121.409 119.914 0.168 0.000 2.231 317 V HA -0.317 3.803 4.120 -0.000 0.000 0.250 317 V C 2.669 178.831 176.094 0.114 0.000 1.058 317 V CA 1.829 64.198 62.300 0.115 0.000 1.022 317 V CB -0.873 30.995 31.823 0.076 0.000 0.640 317 V HN 0.364 nan 8.190 nan 0.000 0.445 318 K N -0.499 119.969 120.400 0.113 0.000 2.020 318 K HA -0.261 4.058 4.320 -0.000 0.000 0.212 318 K C 2.321 178.979 176.600 0.097 0.000 1.050 318 K CA 2.032 58.373 56.287 0.091 0.000 0.929 318 K CB -1.277 31.276 32.500 0.088 0.000 0.714 318 K HN 0.613 nan 8.250 nan 0.000 0.443 319 C N 1.255 120.653 119.300 0.163 0.000 2.422 319 C HA -0.047 4.413 4.460 -0.000 0.000 0.279 319 C C 2.727 177.821 174.990 0.173 0.000 1.305 319 C CA 0.406 59.508 59.018 0.140 0.000 1.757 319 C CB -1.049 26.788 27.740 0.162 0.000 1.962 319 C HN 0.342 nan 8.230 nan 0.000 0.499 320 L N 0.840 122.167 121.223 0.173 0.000 2.044 320 L HA 0.007 4.347 4.340 -0.000 0.000 0.205 320 L C 3.027 179.980 176.870 0.138 0.000 1.075 320 L CA 1.547 56.486 54.840 0.164 0.000 0.747 320 L CB -0.830 41.295 42.059 0.111 0.000 0.903 320 L HN 0.352 nan 8.230 nan 0.000 0.435 321 A N 0.055 122.927 122.820 0.087 0.000 1.969 321 A HA -0.117 4.202 4.320 -0.000 0.000 0.218 321 A C 2.486 180.087 177.584 0.030 0.000 1.169 321 A CA 1.472 53.542 52.037 0.055 0.000 0.635 321 A CB -0.589 18.434 19.000 0.038 0.000 0.810 321 A HN 0.400 nan 8.150 nan 0.000 0.445 322 A N -1.699 121.117 122.820 -0.007 0.000 1.978 322 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 322 A C 1.841 179.303 177.584 -0.203 0.000 1.170 322 A CA 1.466 53.423 52.037 -0.134 0.000 0.636 322 A CB -0.625 18.238 19.000 -0.229 0.000 0.810 322 A HN 0.580 nan 8.150 nan 0.000 0.448 323 Y N -1.215 119.101 120.300 0.026 0.000 2.466 323 Y HA 0.345 4.895 4.550 -0.000 0.000 0.272 323 Y C 1.848 177.777 175.900 0.048 0.000 1.169 323 Y CA 0.190 58.316 58.100 0.042 0.000 1.285 323 Y CB 0.193 38.678 38.460 0.041 0.000 1.078 323 Y HN 0.451 nan 8.280 nan 0.000 0.523 324 G N 0.081 108.969 108.800 0.147 0.000 2.175 324 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 324 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 324 G C 0.064 175.019 174.900 0.092 0.000 0.982 324 G CA -0.110 45.052 45.100 0.104 0.000 0.641 324 G HN 0.200 nan 8.290 nan 0.000 0.527 325 L N 2.502 123.788 121.223 0.104 0.000 2.395 325 L HA 0.408 4.748 4.340 -0.000 0.000 0.269 325 L C -1.159 175.732 176.870 0.035 0.000 1.133 325 L CA -1.928 52.947 54.840 0.058 0.000 0.812 325 L CB 0.816 42.905 42.059 0.050 0.000 1.125 325 L HN 0.019 nan 8.230 nan 0.000 0.452 326 P HA 0.081 nan 4.420 nan 0.000 0.275 326 P C -0.128 177.167 177.300 -0.009 0.000 1.228 326 P CA -0.244 62.856 63.100 -0.000 0.000 0.786 326 P CB 1.114 32.806 31.700 -0.012 0.000 0.927 327 T N -2.553 111.998 114.554 -0.005 0.000 3.145 327 T HA 0.314 4.664 4.350 -0.000 0.000 0.281 327 T C 0.184 174.873 174.700 -0.017 0.000 1.003 327 T CA -0.408 61.687 62.100 -0.008 0.000 0.901 327 T CB -0.397 68.479 68.868 0.013 0.000 1.112 327 T HN 0.538 nan 8.240 nan 0.000 0.535 328 S N 0.016 115.704 115.700 -0.021 0.000 2.560 328 S HA 0.394 4.864 4.470 -0.000 0.000 0.283 328 S C 0.230 174.816 174.600 -0.024 0.000 1.141 328 S CA -0.788 57.398 58.200 -0.023 0.000 0.902 328 S CB 0.764 63.957 63.200 -0.011 0.000 1.104 328 S HN 0.201 nan 8.310 nan 0.000 0.454 329 L N 3.467 124.671 121.223 -0.031 0.000 2.447 329 L HA -0.055 4.285 4.340 -0.000 0.000 0.225 329 L C 2.102 178.965 176.870 -0.013 0.000 1.148 329 L CA 1.043 55.865 54.840 -0.030 0.000 0.808 329 L CB -0.221 41.813 42.059 -0.043 0.000 0.928 329 L HN 0.678 nan 8.230 nan 0.000 0.448 330 K N -0.956 119.440 120.400 -0.007 0.000 2.361 330 K HA -0.028 4.292 4.320 -0.000 0.000 0.196 330 K C 0.577 177.179 176.600 0.004 0.000 1.039 330 K CA -0.218 56.071 56.287 0.004 0.000 1.001 330 K CB -0.082 32.421 32.500 0.005 0.000 0.795 330 K HN 0.217 nan 8.250 nan 0.000 0.495 331 D N 1.233 121.634 120.400 0.001 0.000 2.795 331 D HA -0.163 4.477 4.640 -0.000 0.000 0.221 331 D C 0.977 177.281 176.300 0.006 0.000 1.108 331 D CA 0.410 54.412 54.000 0.003 0.000 0.832 331 D CB 0.898 41.698 40.800 0.000 0.000 1.183 331 D HN 0.183 nan 8.370 nan 0.000 0.503 332 A N 6.191 129.016 122.820 0.008 0.000 1.842 332 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 332 A C 2.175 179.764 177.584 0.010 0.000 1.206 332 A CA 2.464 54.507 52.037 0.009 0.000 0.630 332 A CB -0.440 18.565 19.000 0.009 0.000 0.839 332 A HN 0.847 nan 8.150 nan 0.000 0.447 333 R N -0.482 120.024 120.500 0.010 0.000 2.091 333 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 333 R C 1.739 178.045 176.300 0.010 0.000 1.136 333 R CA 1.581 57.687 56.100 0.011 0.000 0.959 333 R CB -0.867 29.441 30.300 0.013 0.000 0.856 333 R HN 0.428 nan 8.270 nan 0.000 0.437 334 I N 1.287 121.862 120.570 0.008 0.000 2.530 334 I HA -0.201 3.969 4.170 -0.000 0.000 0.257 334 I C 2.294 178.416 176.117 0.009 0.000 1.179 334 I CA 1.330 62.633 61.300 0.005 0.000 1.440 334 I CB -0.827 37.172 38.000 -0.002 0.000 1.087 334 I HN 0.198 nan 8.210 nan 0.000 0.440 335 R N 1.346 121.853 120.500 0.011 0.000 2.052 335 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 335 R C 2.188 178.497 176.300 0.015 0.000 1.149 335 R CA 1.122 57.231 56.100 0.015 0.000 0.962 335 R CB -0.689 29.620 30.300 0.015 0.000 0.856 335 R HN 0.488 nan 8.270 nan 0.000 0.433 336 K N 0.912 121.320 120.400 0.012 0.000 2.211 336 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 336 K C 2.047 178.655 176.600 0.012 0.000 1.047 336 K CA 1.345 57.639 56.287 0.012 0.000 0.935 336 K CB -0.297 32.210 32.500 0.011 0.000 0.728 336 K HN 0.098 nan 8.250 nan 0.000 0.452 337 L N 0.884 122.114 121.223 0.013 0.000 2.102 337 L HA -0.003 4.337 4.340 -0.000 0.000 0.202 337 L C 1.048 177.926 176.870 0.014 0.000 1.076 337 L CA 0.700 55.547 54.840 0.013 0.000 0.761 337 L CB -0.497 41.570 42.059 0.013 0.000 0.921 337 L HN 0.089 nan 8.230 nan 0.000 0.444 338 T N 2.459 117.021 114.554 0.015 0.000 3.859 338 T HA 0.275 4.625 4.350 -0.000 0.000 0.251 338 T C 0.530 175.242 174.700 0.020 0.000 1.079 338 T CA -0.249 61.861 62.100 0.018 0.000 1.151 338 T CB -0.201 68.679 68.868 0.019 0.000 1.173 338 T HN 0.275 nan 8.240 nan 0.000 0.885 339 A N 2.546 125.376 122.820 0.017 0.000 2.535 339 A HA 0.526 4.845 4.320 -0.000 0.000 0.290 339 A C 1.579 179.173 177.584 0.017 0.000 1.270 339 A CA 0.291 52.337 52.037 0.015 0.000 0.937 339 A CB -1.044 17.963 19.000 0.012 0.000 1.096 339 A HN 1.036 nan 8.150 nan 0.000 0.534 340 G N 2.322 111.135 108.800 0.020 0.000 4.731 340 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.266 340 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.266 340 G C 0.390 175.316 174.900 0.043 0.000 1.635 340 G CA -0.022 45.092 45.100 0.022 0.000 1.229 340 G HN 0.917 nan 8.290 nan 0.000 0.663 341 K N 2.091 122.518 120.400 0.047 0.000 2.513 341 K HA 0.049 4.369 4.320 -0.000 0.000 0.259 341 K C 0.303 176.975 176.600 0.119 0.000 1.023 341 K CA 1.694 58.022 56.287 0.068 0.000 1.111 341 K CB -0.066 32.459 32.500 0.042 0.000 0.759 341 K HN 0.934 nan 8.250 nan 0.000 0.456 342 H N 0.736 119.805 119.070 -0.001 0.000 2.985 342 H HA 0.326 4.882 4.556 -0.000 0.000 0.360 342 H C -1.481 173.847 175.328 0.000 0.000 1.221 342 H CA -0.972 55.075 56.048 -0.002 0.000 1.121 342 H CB 1.483 31.242 29.762 -0.004 0.000 1.854 342 H HN 0.590 nan 8.280 nan 0.000 0.551 343 C N 3.628 122.459 119.300 -0.783 0.000 2.439 343 C HA 0.321 4.781 4.460 -0.000 0.000 0.298 343 C C 0.701 175.283 174.990 -0.679 0.000 1.094 343 C CA -0.595 58.082 59.018 -0.567 0.000 1.609 343 C CB -1.577 26.011 27.740 -0.253 0.000 1.723 343 C HN 0.654 nan 8.230 nan 0.000 0.423 344 S N 0.784 116.112 115.700 -0.620 0.000 2.580 344 S HA 0.189 4.659 4.470 -0.000 0.000 0.266 344 S C 1.169 175.723 174.600 -0.075 0.000 1.354 344 S CA -0.506 57.611 58.200 -0.138 0.000 1.008 344 S CB 0.658 63.959 63.200 0.168 0.000 0.898 344 S HN 0.449 nan 8.310 nan 0.000 0.555 345 V N 1.093 120.997 119.914 -0.017 0.000 2.626 345 V HA -0.136 3.984 4.120 -0.000 0.000 0.252 345 V C 2.026 178.130 176.094 0.016 0.000 1.067 345 V CA 1.874 64.168 62.300 -0.009 0.000 1.081 345 V CB -0.990 30.833 31.823 -0.001 0.000 0.686 345 V HN 0.807 nan 8.190 nan 0.000 0.468 346 D N -0.358 120.059 120.400 0.029 0.000 2.084 346 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 346 D C 2.278 178.622 176.300 0.073 0.000 0.985 346 D CA 1.023 55.051 54.000 0.046 0.000 0.826 346 D CB -0.206 40.611 40.800 0.030 0.000 0.978 346 D HN 0.308 nan 8.370 nan 0.000 0.456 347 Q N 0.467 120.294 119.800 0.044 0.000 2.135 347 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 347 Q C 2.604 178.682 176.000 0.131 0.000 0.981 347 Q CA 0.661 56.504 55.803 0.067 0.000 0.856 347 Q CB -0.327 28.421 28.738 0.016 0.000 0.902 347 Q HN 0.375 nan 8.270 nan 0.000 0.425 348 L N -0.454 120.804 121.223 0.058 0.000 1.988 348 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 348 L C 2.477 179.388 176.870 0.068 0.000 1.071 348 L CA 0.855 55.721 54.840 0.044 0.000 0.744 348 L CB -0.511 41.544 42.059 -0.008 0.000 0.893 348 L HN 0.214 nan 8.230 nan 0.000 0.433 349 M N -0.805 118.834 119.600 0.066 0.000 2.143 349 M HA -0.278 4.202 4.480 -0.000 0.000 0.258 349 M C 2.361 178.716 176.300 0.092 0.000 1.071 349 M CA 1.837 57.174 55.300 0.062 0.000 1.088 349 M CB -1.190 31.445 32.600 0.059 0.000 1.360 349 M HN 0.211 nan 8.290 nan 0.000 0.404 350 F N 1.950 121.898 119.950 -0.004 0.000 2.075 350 F HA -0.232 4.294 4.527 -0.000 0.000 0.297 350 F C 1.996 177.796 175.800 -0.001 0.000 1.113 350 F CA 1.709 59.708 58.000 -0.001 0.000 1.218 350 F CB -0.546 38.454 39.000 -0.001 0.000 0.984 350 F HN 0.228 nan 8.300 nan 0.000 0.472 351 N N 0.374 119.086 118.700 0.019 0.000 2.223 351 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 351 N C 1.838 177.280 175.510 -0.113 0.000 1.016 351 N CA 1.627 54.621 53.050 -0.093 0.000 0.863 351 N CB -0.502 38.016 38.487 0.052 0.000 0.983 351 N HN 0.413 nan 8.380 nan 0.000 0.429 352 M N 0.036 119.602 119.600 -0.057 0.000 2.557 352 M HA 0.073 4.553 4.480 -0.000 0.000 0.259 352 M C 1.737 177.993 176.300 -0.073 0.000 1.086 352 M CA 0.375 55.652 55.300 -0.039 0.000 1.096 352 M CB -0.006 32.589 32.600 -0.009 0.000 1.424 352 M HN 0.097 nan 8.290 nan 0.000 0.488 353 A N 0.095 122.830 122.820 -0.142 0.000 2.067 353 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 353 A C 1.740 179.224 177.584 -0.167 0.000 1.156 353 A CA 0.778 52.724 52.037 -0.152 0.000 0.683 353 A CB -0.365 18.510 19.000 -0.209 0.000 0.808 353 A HN 0.477 nan 8.150 nan 0.000 0.455 354 L N 0.206 121.307 121.223 -0.203 0.000 2.685 354 L HA 0.120 4.460 4.340 -0.000 0.000 0.233 354 L C 0.161 176.972 176.870 -0.099 0.000 1.173 354 L CA -0.231 54.508 54.840 -0.167 0.000 0.961 354 L CB 0.080 42.013 42.059 -0.210 0.000 1.217 354 L HN 0.293 nan 8.230 nan 0.000 0.478 355 D N 1.316 121.679 120.400 -0.062 0.000 2.343 355 D HA -0.014 4.626 4.640 -0.000 0.000 0.255 355 D C 0.521 176.812 176.300 -0.015 0.000 1.187 355 D CA -0.073 53.919 54.000 -0.015 0.000 0.875 355 D CB 1.062 41.874 40.800 0.020 0.000 1.136 355 D HN 0.151 nan 8.370 nan 0.000 0.469 356 K N 2.618 123.010 120.400 -0.013 0.000 2.664 356 K HA -0.087 4.233 4.320 -0.000 0.000 0.193 356 K C 1.153 177.753 176.600 0.000 0.000 1.028 356 K CA 0.611 56.888 56.287 -0.017 0.000 1.005 356 K CB 0.418 32.900 32.500 -0.030 0.000 0.815 356 K HN 0.314 nan 8.250 nan 0.000 0.496 357 K N -0.019 120.390 120.400 0.015 0.000 2.399 357 K HA 0.067 4.387 4.320 -0.000 0.000 0.196 357 K C -0.066 176.543 176.600 0.015 0.000 1.117 357 K CA -0.213 56.087 56.287 0.021 0.000 0.965 357 K CB 0.349 32.873 32.500 0.041 0.000 0.983 357 K HN 0.072 nan 8.250 nan 0.000 0.531 358 N N 3.215 121.920 118.700 0.009 0.000 2.301 358 N HA -0.116 4.624 4.740 -0.000 0.000 0.267 358 N C -0.498 175.013 175.510 0.002 0.000 1.304 358 N CA 0.735 53.788 53.050 0.004 0.000 0.851 358 N CB 0.268 38.750 38.487 -0.009 0.000 1.070 358 N HN 0.134 nan 8.380 nan 0.000 0.483 359 D N 1.744 122.148 120.400 0.007 0.000 2.393 359 D HA 0.419 5.059 4.640 -0.000 0.000 0.232 359 D C 1.145 177.447 176.300 0.003 0.000 1.192 359 D CA 0.312 54.316 54.000 0.006 0.000 0.882 359 D CB -0.086 40.720 40.800 0.011 0.000 1.038 359 D HN 0.639 nan 8.370 nan 0.000 0.499 360 G N 4.961 113.760 108.800 -0.002 0.000 2.561 360 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.289 360 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.289 360 G C -1.285 173.612 174.900 -0.005 0.000 1.169 360 G CA 0.078 45.176 45.100 -0.003 0.000 0.980 360 G HN 0.548 nan 8.290 nan 0.000 0.550 361 P HA 0.201 nan 4.420 nan 0.000 0.252 361 P C 0.174 177.476 177.300 0.002 0.000 1.218 361 P CA 0.426 63.525 63.100 -0.003 0.000 0.807 361 P CB 0.210 31.911 31.700 0.001 0.000 1.072 362 K N 2.116 122.520 120.400 0.007 0.000 2.307 362 K HA 0.117 4.437 4.320 -0.000 0.000 0.285 362 K C 0.398 177.007 176.600 0.015 0.000 1.073 362 K CA 0.165 56.460 56.287 0.014 0.000 0.996 362 K CB 0.290 32.800 32.500 0.017 0.000 0.994 362 K HN 0.182 nan 8.250 nan 0.000 0.452 363 K N 2.775 123.184 120.400 0.015 0.000 2.414 363 K HA 0.036 4.356 4.320 -0.000 0.000 0.272 363 K C -0.113 176.505 176.600 0.030 0.000 0.993 363 K CA 0.509 56.806 56.287 0.018 0.000 0.964 363 K CB 0.448 32.957 32.500 0.016 0.000 0.925 363 K HN 0.320 nan 8.250 nan 0.000 0.487 364 K N 2.298 122.720 120.400 0.036 0.000 2.471 364 K HA 0.437 4.757 4.320 -0.000 0.000 0.252 364 K C -1.080 175.558 176.600 0.064 0.000 0.938 364 K CA -0.652 55.666 56.287 0.051 0.000 0.796 364 K CB 1.344 33.873 32.500 0.048 0.000 1.161 364 K HN 0.288 nan 8.250 nan 0.000 0.425 365 I N 1.475 122.093 120.570 0.081 0.000 2.730 365 I HA 0.241 4.411 4.170 -0.000 0.000 0.298 365 I C -0.508 175.695 176.117 0.144 0.000 1.089 365 I CA -1.022 60.338 61.300 0.101 0.000 1.041 365 I CB 2.113 40.163 38.000 0.084 0.000 1.235 365 I HN 0.209 nan 8.210 nan 0.000 0.423 366 V N 5.717 125.750 119.914 0.199 0.000 2.508 366 V HA 0.259 4.379 4.120 -0.000 0.000 0.281 366 V C 0.027 176.312 176.094 0.318 0.000 1.041 366 V CA -0.252 62.203 62.300 0.259 0.000 1.016 366 V CB 0.418 32.443 31.823 0.337 0.000 0.984 366 V HN 0.387 nan 8.190 nan 0.000 0.478 367 L N 6.199 127.556 121.223 0.223 0.000 2.313 367 L HA 0.553 4.893 4.340 -0.000 0.000 0.283 367 L C -0.450 176.485 176.870 0.108 0.000 1.013 367 L CA -0.477 54.470 54.840 0.179 0.000 0.816 367 L CB 1.701 43.810 42.059 0.082 0.000 1.236 367 L HN 0.419 nan 8.230 nan 0.000 0.419 368 L N 2.239 123.486 121.223 0.039 0.000 2.289 368 L HA 0.283 4.623 4.340 -0.000 0.000 0.285 368 L C 1.152 178.005 176.870 -0.029 0.000 1.049 368 L CA -0.161 54.617 54.840 -0.105 0.000 0.804 368 L CB 1.958 43.819 42.059 -0.330 0.000 1.195 368 L HN 0.782 nan 8.230 nan 0.000 0.428 369 S N 1.409 117.105 115.700 -0.008 0.000 2.503 369 S HA 0.413 4.883 4.470 -0.000 0.000 0.217 369 S C 0.469 175.047 174.600 -0.036 0.000 0.999 369 S CA 0.210 58.421 58.200 0.018 0.000 0.914 369 S CB 0.475 63.735 63.200 0.101 0.000 0.782 369 S HN 0.734 nan 8.310 nan 0.000 0.520 370 A N 0.374 123.140 122.820 -0.089 0.000 2.583 370 A HA 0.548 4.868 4.320 -0.000 0.000 0.292 370 A C -0.950 176.515 177.584 -0.198 0.000 1.045 370 A CA -0.961 51.003 52.037 -0.121 0.000 0.672 370 A CB 0.114 19.059 19.000 -0.091 0.000 1.283 370 A HN 0.315 nan 8.150 nan 0.000 0.419 371 I N 1.933 122.347 120.570 -0.259 0.000 2.769 371 I HA 0.265 4.435 4.170 -0.000 0.000 0.285 371 I C 1.470 177.423 176.117 -0.273 0.000 1.173 371 I CA 2.111 63.179 61.300 -0.385 0.000 1.389 371 I CB -0.025 37.607 38.000 -0.613 0.000 1.404 371 I HN 1.489 nan 8.210 nan 0.000 0.544 372 G N 3.793 112.440 108.800 -0.255 0.000 2.131 372 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.223 372 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.223 372 G C 0.179 174.985 174.900 -0.157 0.000 0.990 372 G CA -0.154 44.840 45.100 -0.176 0.000 0.671 372 G HN 0.571 nan 8.290 nan 0.000 0.521 373 T N 1.392 115.845 114.554 -0.169 0.000 3.355 373 T HA 0.507 4.857 4.350 -0.000 0.000 0.324 373 T C -2.928 171.708 174.700 -0.107 0.000 0.932 373 T CA -0.706 61.325 62.100 -0.115 0.000 1.032 373 T CB 3.124 71.941 68.868 -0.086 0.000 1.027 373 T HN 0.040 nan 8.240 nan 0.000 0.456 374 P HA 0.167 nan 4.420 nan 0.000 0.272 374 P C 0.096 177.414 177.300 0.030 0.000 1.223 374 P CA -0.490 62.585 63.100 -0.041 0.000 0.784 374 P CB 0.668 32.355 31.700 -0.022 0.000 0.923 375 Y N 1.927 122.201 120.300 -0.044 0.000 2.242 375 Y HA -0.035 4.515 4.550 -0.000 0.000 0.291 375 Y C 0.484 176.378 175.900 -0.010 0.000 1.137 375 Y CA 1.608 59.694 58.100 -0.022 0.000 1.181 375 Y CB 0.411 38.869 38.460 -0.004 0.000 0.989 375 Y HN 0.366 nan 8.280 nan 0.000 0.527 376 E N -1.821 118.323 120.200 -0.094 0.000 2.456 376 E HA 0.230 4.580 4.350 -0.000 0.000 0.276 376 E C -0.430 176.147 176.600 -0.039 0.000 0.981 376 E CA -0.029 56.283 56.400 -0.147 0.000 0.814 376 E CB 1.586 31.224 29.700 -0.102 0.000 1.382 376 E HN 0.017 nan 8.360 nan 0.000 0.459 377 T N -0.993 113.540 114.554 -0.035 0.000 3.268 377 T HA 0.333 4.683 4.350 -0.000 0.000 0.244 377 T C 0.053 174.756 174.700 0.005 0.000 0.915 377 T CA -0.459 61.639 62.100 -0.003 0.000 0.935 377 T CB -0.616 68.250 68.868 -0.004 0.000 1.110 377 T HN 0.531 nan 8.240 nan 0.000 0.573 378 R N -1.473 119.039 120.500 0.020 0.000 2.789 378 R HA 0.702 5.042 4.340 -0.000 0.000 0.279 378 R C -1.542 174.794 176.300 0.061 0.000 1.010 378 R CA -1.233 54.885 56.100 0.030 0.000 0.855 378 R CB 0.345 30.656 30.300 0.018 0.000 1.312 378 R HN 0.067 nan 8.270 nan 0.000 0.479 379 A N 1.161 124.020 122.820 0.065 0.000 2.388 379 A HA 0.517 4.837 4.320 -0.000 0.000 0.257 379 A C -0.376 177.265 177.584 0.096 0.000 1.095 379 A CA -0.404 51.686 52.037 0.089 0.000 0.791 379 A CB 0.585 19.630 19.000 0.076 0.000 1.029 379 A HN 0.560 nan 8.150 nan 0.000 0.489 380 S N 0.811 116.586 115.700 0.126 0.000 2.480 380 S HA 0.374 4.843 4.470 -0.000 0.000 0.286 380 S C -0.000 174.657 174.600 0.096 0.000 1.180 380 S CA -0.615 57.668 58.200 0.138 0.000 1.075 380 S CB 1.345 64.665 63.200 0.200 0.000 0.996 380 S HN 0.544 nan 8.310 nan 0.000 0.487 381 V N 4.217 124.180 119.914 0.082 0.000 2.479 381 V HA 0.146 4.266 4.120 -0.000 0.000 0.281 381 V C -0.074 176.052 176.094 0.055 0.000 1.031 381 V CA -0.005 62.330 62.300 0.059 0.000 1.038 381 V CB 0.463 32.315 31.823 0.049 0.000 0.981 381 V HN 0.659 nan 8.190 nan 0.000 0.478 382 V N 5.177 125.119 119.914 0.047 0.000 2.487 382 V HA 0.642 4.762 4.120 -0.000 0.000 0.298 382 V C 0.565 176.682 176.094 0.037 0.000 1.028 382 V CA -0.773 61.553 62.300 0.044 0.000 0.860 382 V CB 1.617 33.469 31.823 0.047 0.000 0.991 382 V HN 1.002 nan 8.190 nan 0.000 0.427 383 A N 3.999 126.842 122.820 0.038 0.000 2.547 383 A HA 0.149 4.469 4.320 -0.000 0.000 0.233 383 A C 1.275 178.878 177.584 0.032 0.000 1.067 383 A CA 0.051 52.108 52.037 0.034 0.000 0.763 383 A CB -0.006 19.016 19.000 0.037 0.000 1.007 383 A HN 0.887 nan 8.150 nan 0.000 0.506 384 N N 0.813 119.529 118.700 0.026 0.000 2.188 384 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 384 N C 1.653 177.173 175.510 0.018 0.000 1.018 384 N CA 1.536 54.599 53.050 0.020 0.000 0.858 384 N CB -0.202 38.297 38.487 0.020 0.000 0.989 384 N HN 0.897 nan 8.380 nan 0.000 0.426 385 E N 1.212 121.427 120.200 0.024 0.000 2.110 385 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 385 E C 0.626 177.238 176.600 0.019 0.000 0.988 385 E CA 1.013 57.427 56.400 0.023 0.000 0.804 385 E CB -0.248 29.471 29.700 0.033 0.000 0.745 385 E HN 0.276 nan 8.360 nan 0.000 0.458 386 D N 1.343 121.770 120.400 0.046 0.000 2.117 386 D HA -0.061 4.579 4.640 -0.000 0.000 0.198 386 D C 2.284 178.554 176.300 -0.050 0.000 0.982 386 D CA 0.920 54.954 54.000 0.057 0.000 0.828 386 D CB -0.128 40.768 40.800 0.159 0.000 0.967 386 D HN 0.284 nan 8.370 nan 0.000 0.464 387 I N 1.017 121.578 120.570 -0.015 0.000 2.208 387 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 387 I C 2.607 178.690 176.117 -0.056 0.000 1.097 387 I CA 1.055 62.336 61.300 -0.031 0.000 1.363 387 I CB -0.170 37.826 38.000 -0.006 0.000 1.051 387 I HN -0.094 nan 8.210 nan 0.000 0.413 388 R N 0.430 120.904 120.500 -0.043 0.000 2.091 388 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 388 R C 2.411 178.666 176.300 -0.074 0.000 1.136 388 R CA 1.950 58.024 56.100 -0.042 0.000 0.959 388 R CB -0.667 29.622 30.300 -0.019 0.000 0.856 388 R HN 0.435 nan 8.270 nan 0.000 0.437 389 V N -0.143 119.700 119.914 -0.119 0.000 2.287 389 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 389 V C 2.119 178.107 176.094 -0.176 0.000 1.053 389 V CA 1.987 64.190 62.300 -0.162 0.000 1.027 389 V CB -1.142 30.520 31.823 -0.268 0.000 0.646 389 V HN 0.257 nan 8.190 nan 0.000 0.447 390 V N -2.126 117.653 119.914 -0.225 0.000 3.541 390 V HA 0.224 4.344 4.120 -0.000 0.000 0.272 390 V C 1.617 177.656 176.094 -0.093 0.000 1.215 390 V CA 1.399 63.604 62.300 -0.158 0.000 1.176 390 V CB -1.075 30.659 31.823 -0.148 0.000 0.854 390 V HN 0.490 nan 8.190 nan 0.000 0.496 391 L N 1.210 122.385 121.223 -0.080 0.000 2.910 391 L HA 0.683 5.022 4.340 -0.000 0.000 0.252 391 L C 1.673 178.516 176.870 -0.044 0.000 1.195 391 L CA 0.377 55.182 54.840 -0.058 0.000 1.003 391 L CB -0.197 41.833 42.059 -0.050 0.000 1.328 391 L HN 0.378 nan 8.230 nan 0.000 0.540 392 A N 0.000 122.793 122.820 -0.045 0.000 2.254 392 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 392 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 392 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486