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 3dkq_1_A DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXLIE IPNVFSKQEV SHLREQLDAR RWIDGNQTSG AXATTRKRNQ DATA SEQUENCE QLDKDDPVAV ALGQQIXDRL LAHPQFVSAA LPLQFYPPLF NRYQGGETFG DATA SEQUENCE YHIDNAIRST PDGXIRTDLS ATLFLSEPEN YQGGELVIQD TYGQQSIKLS DATA SEQUENCE AGSLVLYPSS SLHQVTPVLS GERTAAFXWL QSXVRDEGQR RLLFQLDQSI DATA SEQUENCE QSLTAQTAAE QELFNLSGVY HNLLRRWSEL 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.529 175.510 0.032 0.000 1.280 -5 N CA 0.000 53.051 53.050 0.002 0.000 0.885 -5 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 -4 L N 1.601 122.866 121.223 0.069 0.000 2.325 -4 L HA 0.951 5.291 4.340 -0.000 0.000 0.279 -4 L C 0.612 177.570 176.870 0.148 0.000 1.054 -4 L CA -0.946 53.956 54.840 0.103 0.000 0.804 -4 L CB 1.295 43.432 42.059 0.130 0.000 1.200 -4 L HN 0.862 nan 8.230 nan 0.000 0.436 -3 Y N 0.887 121.240 120.300 0.088 0.000 2.545 -3 Y HA 0.628 5.178 4.550 -0.000 0.000 0.348 -3 Y C -0.765 175.153 175.900 0.031 0.000 1.002 -3 Y CA -1.494 56.684 58.100 0.130 0.000 1.039 -3 Y CB 1.217 39.748 38.460 0.119 0.000 1.271 -3 Y HN 0.432 nan 8.280 nan 0.000 0.467 -2 F N 1.488 121.518 119.950 0.135 0.000 2.506 -2 F HA 0.371 4.898 4.527 -0.000 0.000 0.351 -2 F C 0.699 176.528 175.800 0.048 0.000 1.136 -2 F CA 0.398 58.433 58.000 0.058 0.000 1.298 -2 F CB 1.263 40.286 39.000 0.039 0.000 1.145 -2 F HN 0.590 nan 8.300 nan 0.000 0.593 -1 Q N 2.213 122.155 119.800 0.237 0.000 2.560 -1 Q HA 0.452 4.792 4.340 -0.000 0.000 0.238 -1 Q C 0.327 176.420 176.000 0.155 0.000 1.079 -1 Q CA -0.324 55.566 55.803 0.146 0.000 0.866 -1 Q CB 1.232 30.025 28.738 0.092 0.000 1.153 -1 Q HN 0.953 nan 8.270 nan 0.000 0.530 3 I N 0.336 120.973 120.570 0.111 0.000 2.582 3 I HA 0.573 4.743 4.170 -0.000 0.000 0.292 3 I C -1.034 175.057 176.117 -0.043 0.000 1.066 3 I CA -0.222 60.988 61.300 -0.151 0.000 1.053 3 I CB 2.229 39.798 38.000 -0.719 0.000 1.241 3 I HN 0.863 nan 8.210 nan 0.000 0.421 4 E N 7.437 127.614 120.200 -0.038 0.000 2.156 4 E HA 0.415 4.765 4.350 -0.000 0.000 0.279 4 E C -1.056 175.542 176.600 -0.004 0.000 0.965 4 E CA -0.685 55.723 56.400 0.013 0.000 0.789 4 E CB 1.922 31.629 29.700 0.013 0.000 1.098 4 E HN 0.336 nan 8.360 nan 0.000 0.397 5 I N 5.332 125.912 120.570 0.017 0.000 2.371 5 I HA 0.246 4.416 4.170 -0.000 0.000 0.282 5 I C -2.253 173.877 176.117 0.021 0.000 1.031 5 I CA -2.793 58.499 61.300 -0.014 0.000 1.180 5 I CB 0.374 38.305 38.000 -0.114 0.000 1.336 5 I HN 0.233 nan 8.210 nan 0.000 0.467 6 P HA 0.162 nan 4.420 nan 0.000 0.276 6 P C 0.096 177.458 177.300 0.103 0.000 1.244 6 P CA -0.428 62.715 63.100 0.072 0.000 0.801 6 P CB 0.691 32.426 31.700 0.058 0.000 1.006 7 N N -0.160 118.601 118.700 0.101 0.000 2.714 7 N HA -0.162 4.578 4.740 -0.000 0.000 0.252 7 N C 0.593 176.167 175.510 0.108 0.000 1.014 7 N CA 0.144 53.260 53.050 0.110 0.000 0.735 7 N CB -0.825 37.714 38.487 0.087 0.000 0.924 7 N HN 0.065 nan 8.380 nan 0.000 0.540 8 V N -0.691 119.277 119.914 0.091 0.000 2.427 8 V HA -0.070 4.050 4.120 -0.000 0.000 0.248 8 V C 0.837 176.788 176.094 -0.238 0.000 1.051 8 V CA 1.694 63.978 62.300 -0.027 0.000 1.048 8 V CB -0.409 31.370 31.823 -0.073 0.000 0.666 8 V HN 0.353 nan 8.190 nan 0.000 0.456 9 F N -0.403 119.594 119.950 0.078 0.000 2.532 9 F HA 0.508 5.035 4.527 -0.000 0.000 0.321 9 F C 0.699 176.543 175.800 0.073 0.000 1.089 9 F CA -0.790 57.253 58.000 0.072 0.000 0.926 9 F CB 1.552 40.594 39.000 0.071 0.000 1.168 9 F HN -0.079 nan 8.300 nan 0.000 0.459 10 S N 1.930 117.778 115.700 0.247 0.000 2.596 10 S HA 0.182 4.652 4.470 -0.000 0.000 0.260 10 S C 1.099 175.799 174.600 0.166 0.000 1.336 10 S CA -0.730 57.568 58.200 0.164 0.000 0.993 10 S CB 0.844 64.117 63.200 0.121 0.000 0.923 10 S HN 0.562 nan 8.310 nan 0.000 0.567 11 K N 1.103 121.574 120.400 0.117 0.000 2.097 11 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 11 K C 2.253 178.909 176.600 0.094 0.000 1.049 11 K CA 1.668 58.014 56.287 0.099 0.000 0.933 11 K CB -0.787 31.757 32.500 0.073 0.000 0.717 11 K HN 0.723 nan 8.250 nan 0.000 0.442 12 Q N 0.792 120.646 119.800 0.090 0.000 2.079 12 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 12 Q C 1.999 178.065 176.000 0.111 0.000 0.974 12 Q CA 1.392 57.243 55.803 0.080 0.000 0.840 12 Q CB -0.131 28.643 28.738 0.059 0.000 0.898 12 Q HN 0.430 nan 8.270 nan 0.000 0.430 13 E N -0.112 120.176 120.200 0.147 0.000 2.072 13 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 13 E C 2.001 178.656 176.600 0.092 0.000 0.985 13 E CA 1.162 57.672 56.400 0.183 0.000 0.801 13 E CB -0.000 29.890 29.700 0.317 0.000 0.750 13 E HN 0.105 nan 8.360 nan 0.000 0.452 14 V N 0.850 120.815 119.914 0.084 0.000 2.343 14 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 14 V C 2.397 178.510 176.094 0.031 0.000 1.051 14 V CA 1.928 64.242 62.300 0.023 0.000 1.036 14 V CB -0.481 31.391 31.823 0.081 0.000 0.654 14 V HN 0.260 nan 8.190 nan 0.000 0.451 15 S N -0.919 114.822 115.700 0.068 0.000 2.368 15 S HA -0.283 4.186 4.470 -0.000 0.000 0.225 15 S C 2.113 176.769 174.600 0.093 0.000 1.030 15 S CA 2.025 60.267 58.200 0.070 0.000 0.999 15 S CB -0.388 62.855 63.200 0.071 0.000 0.844 15 S HN 0.817 nan 8.310 nan 0.000 0.459 16 H N 1.087 120.153 119.070 -0.007 0.000 2.357 16 H HA 0.141 4.697 4.556 -0.000 0.000 0.301 16 H C 1.925 177.225 175.328 -0.047 0.000 1.082 16 H CA 1.813 57.850 56.048 -0.018 0.000 1.342 16 H CB -0.542 29.216 29.762 -0.006 0.000 1.389 16 H HN 0.356 nan 8.280 nan 0.000 0.511 17 L N -0.354 120.784 121.223 -0.142 0.000 2.017 17 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 17 L C 2.746 179.519 176.870 -0.162 0.000 1.073 17 L CA 1.247 55.944 54.840 -0.239 0.000 0.745 17 L CB -0.323 41.585 42.059 -0.251 0.000 0.894 17 L HN 0.210 nan 8.230 nan 0.000 0.432 18 R N 0.035 120.493 120.500 -0.069 0.000 2.081 18 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 18 R C 2.037 178.325 176.300 -0.020 0.000 1.131 18 R CA 1.301 57.387 56.100 -0.022 0.000 0.960 18 R CB -0.621 29.684 30.300 0.009 0.000 0.856 18 R HN 0.493 nan 8.270 nan 0.000 0.436 19 E N 0.990 121.179 120.200 -0.019 0.000 2.085 19 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 19 E C 1.780 178.355 176.600 -0.041 0.000 0.994 19 E CA 1.402 57.801 56.400 -0.003 0.000 0.801 19 E CB 0.140 29.871 29.700 0.051 0.000 0.743 19 E HN 0.435 nan 8.360 nan 0.000 0.453 20 Q N 0.091 119.816 119.800 -0.125 0.000 2.049 20 Q HA -0.103 4.237 4.340 -0.000 0.000 0.198 20 Q C 2.509 178.430 176.000 -0.131 0.000 0.971 20 Q CA 1.260 56.969 55.803 -0.157 0.000 0.833 20 Q CB -0.059 28.518 28.738 -0.268 0.000 0.896 20 Q HN 0.323 nan 8.270 nan 0.000 0.434 21 L N 0.926 122.066 121.223 -0.137 0.000 2.046 21 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 21 L C 1.739 178.731 176.870 0.204 0.000 1.077 21 L CA 1.033 55.828 54.840 -0.075 0.000 0.747 21 L CB -0.430 41.596 42.059 -0.055 0.000 0.896 21 L HN 0.184 nan 8.230 nan 0.000 0.432 22 D N 0.362 120.870 120.400 0.181 0.000 2.218 22 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 22 D C 2.021 178.435 176.300 0.190 0.000 0.976 22 D CA 1.367 55.493 54.000 0.209 0.000 0.853 22 D CB -0.077 40.755 40.800 0.054 0.000 0.939 22 D HN 0.325 nan 8.370 nan 0.000 0.481 23 A N 0.363 123.239 122.820 0.093 0.000 2.235 23 A HA -0.001 4.319 4.320 -0.000 0.000 0.208 23 A C 1.029 178.632 177.584 0.032 0.000 1.172 23 A CA 0.212 52.279 52.037 0.051 0.000 0.786 23 A CB 0.038 19.044 19.000 0.009 0.000 0.804 23 A HN -0.064 nan 8.150 nan 0.000 0.479 24 R N -0.442 120.075 120.500 0.028 0.000 2.608 24 R HA 0.366 4.706 4.340 -0.000 0.000 0.255 24 R C 0.090 176.350 176.300 -0.066 0.000 1.086 24 R CA -0.863 55.176 56.100 -0.101 0.000 1.125 24 R CB 0.131 30.258 30.300 -0.287 0.000 1.193 24 R HN 0.316 nan 8.270 nan 0.000 0.553 25 R N 0.851 121.259 120.500 -0.154 0.000 2.205 25 R HA 0.141 4.481 4.340 -0.000 0.000 0.342 25 R C -0.892 175.303 176.300 -0.175 0.000 1.058 25 R CA -0.233 55.820 56.100 -0.077 0.000 0.904 25 R CB 0.270 30.533 30.300 -0.062 0.000 1.089 25 R HN 0.384 nan 8.270 nan 0.000 0.471 26 W N 5.993 127.273 121.300 -0.032 0.000 2.322 26 W HA 0.336 4.996 4.660 -0.000 0.000 0.307 26 W C -0.133 176.368 176.519 -0.031 0.000 1.220 26 W CA -0.340 56.986 57.345 -0.032 0.000 1.210 26 W CB 0.730 30.166 29.460 -0.039 0.000 1.223 26 W HN 0.377 nan 8.180 nan 0.000 0.511 27 I N 4.397 125.044 120.570 0.128 0.000 2.362 27 I HA 0.105 4.275 4.170 -0.000 0.000 0.289 27 I C -0.286 175.869 176.117 0.064 0.000 0.994 27 I CA -1.024 60.314 61.300 0.063 0.000 1.158 27 I CB 0.895 38.901 38.000 0.009 0.000 1.315 27 I HN 0.194 nan 8.210 nan 0.000 0.451 28 D N 5.474 125.899 120.400 0.041 0.000 2.458 28 D HA 0.291 4.931 4.640 -0.000 0.000 0.243 28 D C 0.324 176.619 176.300 -0.007 0.000 1.146 28 D CA 0.511 54.518 54.000 0.011 0.000 0.877 28 D CB 1.244 42.045 40.800 0.001 0.000 1.176 28 D HN 0.728 nan 8.370 nan 0.000 0.461 29 G N 1.334 110.116 108.800 -0.030 0.000 2.702 29 G HA2 0.293 4.253 3.960 -0.000 0.000 0.295 29 G HA3 0.293 4.253 3.960 -0.000 0.000 0.295 29 G C 0.109 174.958 174.900 -0.084 0.000 1.446 29 G CA -0.723 44.349 45.100 -0.047 0.000 0.983 29 G HN 0.216 nan 8.290 nan 0.000 0.520 30 N N 0.699 119.351 118.700 -0.079 0.000 2.214 30 N HA 0.107 4.847 4.740 -0.000 0.000 0.214 30 N C 0.323 175.762 175.510 -0.117 0.000 1.132 30 N CA -0.231 52.759 53.050 -0.100 0.000 0.856 30 N CB 0.928 39.374 38.487 -0.068 0.000 1.020 30 N HN 0.634 nan 8.380 nan 0.000 0.509 31 Q N -0.248 119.485 119.800 -0.112 0.000 2.333 31 Q HA 0.395 4.735 4.340 -0.000 0.000 0.267 31 Q C -0.872 175.056 176.000 -0.119 0.000 1.012 31 Q CA -0.316 55.431 55.803 -0.095 0.000 0.824 31 Q CB 0.931 29.639 28.738 -0.049 0.000 1.290 31 Q HN -0.144 nan 8.270 nan 0.000 0.449 32 T N 2.089 116.571 114.554 -0.120 0.000 2.889 32 T HA 0.461 4.811 4.350 -0.000 0.000 0.291 32 T C -0.621 174.076 174.700 -0.005 0.000 0.995 32 T CA -0.229 61.811 62.100 -0.100 0.000 1.092 32 T CB 0.712 69.513 68.868 -0.111 0.000 0.954 32 T HN 0.604 nan 8.240 nan 0.000 0.506 33 S N 1.180 116.914 115.700 0.056 0.000 2.750 33 S HA 0.553 5.023 4.470 -0.000 0.000 0.276 33 S C 0.612 175.261 174.600 0.082 0.000 1.165 33 S CA 0.285 58.521 58.200 0.059 0.000 1.047 33 S CB 0.273 63.511 63.200 0.063 0.000 1.056 33 S HN 1.158 nan 8.310 nan 0.000 0.481 34 G N 2.669 111.484 108.800 0.026 0.000 2.231 34 G HA2 0.001 3.961 3.960 -0.000 0.000 0.206 34 G HA3 0.001 3.961 3.960 -0.000 0.000 0.206 34 G C 0.406 175.359 174.900 0.088 0.000 0.996 34 G CA 0.073 45.157 45.100 -0.027 0.000 0.645 34 G HN 1.357 nan 8.290 nan 0.000 0.498 38 T N 0.196 114.773 114.554 0.039 0.000 2.908 38 T HA 0.509 4.859 4.350 -0.000 0.000 0.301 38 T C 0.144 174.865 174.700 0.034 0.000 1.019 38 T CA 0.804 62.918 62.100 0.023 0.000 1.152 38 T CB -0.067 68.807 68.868 0.010 0.000 0.966 38 T HN 0.972 nan 8.240 nan 0.000 0.540 39 T N 1.893 116.451 114.554 0.007 0.000 2.893 39 T HA 0.446 4.796 4.350 -0.000 0.000 0.293 39 T C -0.122 174.531 174.700 -0.078 0.000 1.027 39 T CA -0.869 61.236 62.100 0.009 0.000 0.988 39 T CB 1.593 70.494 68.868 0.056 0.000 1.043 39 T HN 0.584 nan 8.240 nan 0.000 0.461 40 R N 2.448 122.919 120.500 -0.048 0.000 2.248 40 R HA 0.387 4.727 4.340 -0.000 0.000 0.337 40 R C -0.353 175.842 176.300 -0.175 0.000 1.085 40 R CA -0.461 55.590 56.100 -0.081 0.000 0.934 40 R CB -0.633 29.654 30.300 -0.023 0.000 1.034 40 R HN 0.708 nan 8.270 nan 0.000 0.465 41 K N 2.626 122.849 120.400 -0.295 0.000 2.371 41 K HA 0.549 4.869 4.320 -0.000 0.000 0.251 41 K C -0.990 175.461 176.600 -0.248 0.000 0.934 41 K CA -0.874 55.136 56.287 -0.463 0.000 0.798 41 K CB 1.612 33.564 32.500 -0.913 0.000 1.204 41 K HN 0.542 nan 8.250 nan 0.000 0.427 42 R N 3.177 123.582 120.500 -0.160 0.000 2.659 42 R HA 0.172 4.512 4.340 -0.000 0.000 0.290 42 R C -1.606 174.648 176.300 -0.078 0.000 1.253 42 R CA -0.324 55.719 56.100 -0.094 0.000 1.010 42 R CB 0.504 30.775 30.300 -0.048 0.000 1.236 42 R HN 1.018 nan 8.270 nan 0.000 0.413 43 N N 1.676 120.285 118.700 -0.151 0.000 3.364 43 N HA 0.212 4.952 4.740 -0.000 0.000 0.294 43 N C -1.565 173.841 175.510 -0.175 0.000 1.562 43 N CA -0.838 52.041 53.050 -0.285 0.000 0.862 43 N CB 1.206 39.296 38.487 -0.661 0.000 1.691 43 N HN 0.447 nan 8.380 nan 0.000 0.572 44 Q N -0.524 119.172 119.800 -0.172 0.000 2.348 44 Q HA 0.546 4.886 4.340 -0.000 0.000 0.271 44 Q C -1.103 175.017 176.000 0.201 0.000 1.067 44 Q CA -0.649 55.185 55.803 0.051 0.000 0.839 44 Q CB 2.385 31.194 28.738 0.117 0.000 1.354 44 Q HN 0.555 nan 8.270 nan 0.000 0.447 45 Q N 0.962 120.920 119.800 0.263 0.000 2.462 45 Q HA 0.507 4.847 4.340 -0.000 0.000 0.285 45 Q C -1.265 174.679 176.000 -0.093 0.000 1.035 45 Q CA -0.737 55.177 55.803 0.186 0.000 0.799 45 Q CB 2.263 31.060 28.738 0.099 0.000 1.452 45 Q HN 0.470 nan 8.270 nan 0.000 0.404 46 L N 0.971 121.979 121.223 -0.359 0.000 2.375 46 L HA 0.304 4.644 4.340 -0.000 0.000 0.271 46 L C -0.009 176.763 176.870 -0.164 0.000 1.107 46 L CA -0.499 54.056 54.840 -0.475 0.000 0.806 46 L CB 0.832 42.514 42.059 -0.628 0.000 1.146 46 L HN 0.685 nan 8.230 nan 0.000 0.447 47 D N 1.212 121.525 120.400 -0.145 0.000 2.472 47 D HA -0.051 4.589 4.640 -0.000 0.000 0.237 47 D C 1.234 177.520 176.300 -0.024 0.000 1.141 47 D CA 0.041 54.005 54.000 -0.060 0.000 0.875 47 D CB 0.926 41.689 40.800 -0.063 0.000 1.192 47 D HN 0.529 nan 8.370 nan 0.000 0.450 48 K N 2.021 122.434 120.400 0.021 0.000 2.152 48 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 48 K C 0.249 176.855 176.600 0.010 0.000 1.048 48 K CA 1.250 57.563 56.287 0.043 0.000 0.933 48 K CB 0.092 32.630 32.500 0.064 0.000 0.721 48 K HN 0.378 nan 8.250 nan 0.000 0.447 49 D N 1.554 121.948 120.400 -0.009 0.000 2.342 49 D HA -0.003 4.637 4.640 -0.000 0.000 0.221 49 D C -0.389 175.888 176.300 -0.038 0.000 1.101 49 D CA 0.159 54.146 54.000 -0.022 0.000 0.837 49 D CB -0.127 40.661 40.800 -0.020 0.000 0.938 49 D HN 0.301 nan 8.370 nan 0.000 0.508 50 D N 1.539 121.906 120.400 -0.055 0.000 2.434 50 D HA -0.019 4.621 4.640 -0.000 0.000 0.252 50 D C -1.513 174.740 176.300 -0.077 0.000 1.185 50 D CA -1.492 52.456 54.000 -0.087 0.000 0.886 50 D CB 2.178 42.891 40.800 -0.144 0.000 1.148 50 D HN -0.086 nan 8.370 nan 0.000 0.483 51 P HA -0.169 nan 4.420 nan 0.000 0.215 51 P C 1.650 178.904 177.300 -0.078 0.000 1.157 51 P CA 0.568 63.631 63.100 -0.061 0.000 0.874 51 P CB 0.280 31.946 31.700 -0.055 0.000 0.790 52 V N -0.022 119.823 119.914 -0.113 0.000 2.343 52 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 52 V C 2.489 178.465 176.094 -0.195 0.000 1.051 52 V CA 2.179 64.386 62.300 -0.154 0.000 1.036 52 V CB -1.726 29.986 31.823 -0.185 0.000 0.654 52 V HN 0.107 nan 8.190 nan 0.000 0.451 53 A N -0.210 122.491 122.820 -0.198 0.000 1.902 53 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 53 A C 2.403 180.044 177.584 0.095 0.000 1.181 53 A CA 2.037 53.999 52.037 -0.125 0.000 0.623 53 A CB -0.685 18.298 19.000 -0.030 0.000 0.818 53 A HN 0.324 nan 8.150 nan 0.000 0.443 54 V N -0.076 119.853 119.914 0.024 0.000 2.287 54 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 54 V C 3.077 179.182 176.094 0.018 0.000 1.053 54 V CA 2.082 64.397 62.300 0.025 0.000 1.027 54 V CB -1.304 30.514 31.823 -0.009 0.000 0.646 54 V HN 0.629 nan 8.190 nan 0.000 0.447 55 A N -0.210 122.602 122.820 -0.013 0.000 1.877 55 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 55 A C 2.189 179.770 177.584 -0.006 0.000 1.186 55 A CA 1.907 53.932 52.037 -0.019 0.000 0.620 55 A CB -0.587 18.388 19.000 -0.041 0.000 0.822 55 A HN 0.507 nan 8.150 nan 0.000 0.443 56 L N -0.745 120.467 121.223 -0.019 0.000 2.141 56 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 56 L C 2.778 179.744 176.870 0.160 0.000 1.094 56 L CA 0.847 55.694 54.840 0.011 0.000 0.763 56 L CB -0.891 41.087 42.059 -0.136 0.000 0.908 56 L HN 0.508 nan 8.230 nan 0.000 0.437 57 G N -0.425 108.510 108.800 0.225 0.000 2.418 57 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 57 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 57 G C 1.538 176.421 174.900 -0.028 0.000 1.158 57 G CA 0.686 45.849 45.100 0.105 0.000 0.771 57 G HN 0.271 nan 8.290 nan 0.000 0.545 58 Q N 0.287 120.079 119.800 -0.014 0.000 2.079 58 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 58 Q C 2.627 178.614 176.000 -0.022 0.000 0.974 58 Q CA 1.660 57.437 55.803 -0.043 0.000 0.840 58 Q CB -0.345 28.381 28.738 -0.020 0.000 0.898 58 Q HN 0.631 nan 8.270 nan 0.000 0.430 59 Q N -0.280 119.539 119.800 0.031 0.000 2.135 59 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 59 Q C 0.539 176.646 176.000 0.178 0.000 0.981 59 Q CA 0.777 56.638 55.803 0.097 0.000 0.856 59 Q CB -0.158 28.646 28.738 0.110 0.000 0.902 59 Q HN 0.400 nan 8.270 nan 0.000 0.425 63 R N 1.791 122.253 120.500 -0.063 0.000 2.075 63 R HA 0.144 4.484 4.340 -0.000 0.000 0.232 63 R C 2.278 178.489 176.300 -0.148 0.000 1.126 63 R CA 1.288 57.292 56.100 -0.161 0.000 0.963 63 R CB -0.781 29.266 30.300 -0.423 0.000 0.858 63 R HN 0.190 nan 8.270 nan 0.000 0.435 64 L N -0.027 121.071 121.223 -0.208 0.000 2.046 64 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 64 L C 2.245 179.140 176.870 0.041 0.000 1.077 64 L CA 1.192 55.838 54.840 -0.323 0.000 0.747 64 L CB -0.432 41.168 42.059 -0.765 0.000 0.896 64 L HN 0.202 nan 8.230 nan 0.000 0.432 65 L N -0.449 120.852 121.223 0.130 0.000 2.201 65 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 65 L C 2.481 179.458 176.870 0.179 0.000 1.105 65 L CA 0.747 55.732 54.840 0.241 0.000 0.775 65 L CB -0.523 41.668 42.059 0.220 0.000 0.913 65 L HN 0.210 nan 8.230 nan 0.000 0.440 66 A N -2.267 120.619 122.820 0.109 0.000 2.238 66 A HA -0.066 4.254 4.320 -0.000 0.000 0.208 66 A C 0.745 178.383 177.584 0.090 0.000 1.177 66 A CA 0.100 52.182 52.037 0.075 0.000 0.804 66 A CB -0.524 18.488 19.000 0.020 0.000 0.823 66 A HN 0.282 nan 8.150 nan 0.000 0.482 67 H N 0.480 119.589 119.070 0.066 0.000 2.641 67 H HA 0.287 4.843 4.556 -0.000 0.000 0.295 67 H C -2.130 173.287 175.328 0.147 0.000 1.070 67 H CA -2.046 54.050 56.048 0.079 0.000 1.257 67 H CB 1.479 31.278 29.762 0.061 0.000 1.393 67 H HN 0.054 nan 8.280 nan 0.000 0.464 68 P HA -0.143 nan 4.420 nan 0.000 0.216 68 P C 1.190 178.640 177.300 0.250 0.000 1.150 68 P CA 1.308 64.498 63.100 0.149 0.000 0.837 68 P CB 0.441 32.161 31.700 0.033 0.000 0.786 69 Q N -2.234 117.799 119.800 0.388 0.000 2.123 69 Q HA -0.110 4.230 4.340 -0.000 0.000 0.199 69 Q C 1.983 178.170 176.000 0.312 0.000 0.966 69 Q CA 0.873 56.905 55.803 0.382 0.000 0.845 69 Q CB -0.582 28.385 28.738 0.382 0.000 0.907 69 Q HN 0.213 nan 8.270 nan 0.000 0.439 70 F N 0.724 120.788 119.950 0.191 0.000 2.102 70 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 70 F C 1.947 177.795 175.800 0.080 0.000 1.105 70 F CA 1.086 59.097 58.000 0.018 0.000 1.239 70 F CB -0.229 38.742 39.000 -0.049 0.000 0.991 70 F HN -0.209 nan 8.300 nan 0.000 0.474 71 V N -0.706 119.339 119.914 0.217 0.000 2.343 71 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 71 V C 2.647 178.772 176.094 0.051 0.000 1.051 71 V CA 2.057 64.424 62.300 0.111 0.000 1.036 71 V CB -1.075 30.874 31.823 0.209 0.000 0.654 71 V HN 0.496 nan 8.190 nan 0.000 0.451 72 S N -0.531 115.256 115.700 0.144 0.000 2.368 72 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 72 S C 2.116 176.891 174.600 0.292 0.000 1.029 72 S CA 1.540 59.893 58.200 0.256 0.000 0.988 72 S CB -0.262 63.135 63.200 0.328 0.000 0.838 72 S HN 0.614 nan 8.310 nan 0.000 0.462 73 A N 0.869 123.702 122.820 0.022 0.000 1.873 73 A HA 0.323 4.643 4.320 -0.000 0.000 0.215 73 A C 2.322 179.742 177.584 -0.274 0.000 1.186 73 A CA 1.695 53.478 52.037 -0.422 0.000 0.616 73 A CB -1.086 17.460 19.000 -0.757 0.000 0.823 73 A HN 0.698 nan 8.150 nan 0.000 0.442 74 A N -1.448 121.114 122.820 -0.431 0.000 2.044 74 A HA 0.474 4.794 4.320 -0.000 0.000 0.213 74 A C 0.989 178.419 177.584 -0.257 0.000 1.169 74 A CA 0.419 52.188 52.037 -0.447 0.000 0.724 74 A CB -0.443 18.019 19.000 -0.897 0.000 0.840 74 A HN 0.741 nan 8.150 nan 0.000 0.463 75 L N 0.042 121.166 121.223 -0.164 0.000 3.879 75 L HA -0.110 4.230 4.340 -0.000 0.000 0.481 75 L C -2.255 174.566 176.870 -0.082 0.000 1.232 75 L CA -0.444 54.368 54.840 -0.047 0.000 0.736 75 L CB -1.530 40.541 42.059 0.020 0.000 1.511 75 L HN 0.307 nan 8.230 nan 0.000 0.830 76 P HA 0.027 nan 4.420 nan 0.000 0.267 76 P C 0.377 177.629 177.300 -0.080 0.000 1.205 76 P CA -0.067 62.931 63.100 -0.171 0.000 0.765 76 P CB 1.651 33.231 31.700 -0.200 0.000 0.828 77 L N 2.685 123.851 121.223 -0.095 0.000 2.435 77 L HA 0.302 4.642 4.340 -0.000 0.000 0.195 77 L C 0.693 177.555 176.870 -0.015 0.000 1.072 77 L CA 1.552 56.375 54.840 -0.029 0.000 0.833 77 L CB -0.102 41.946 42.059 -0.019 0.000 1.081 77 L HN 0.440 nan 8.230 nan 0.000 0.485 78 Q N -0.792 118.974 119.800 -0.057 0.000 2.284 78 Q HA 0.334 4.674 4.340 -0.000 0.000 0.269 78 Q C -1.790 174.205 176.000 -0.008 0.000 1.026 78 Q CA -0.538 55.278 55.803 0.021 0.000 0.831 78 Q CB 1.543 30.312 28.738 0.051 0.000 1.322 78 Q HN 0.077 nan 8.270 nan 0.000 0.419 79 F N 1.827 121.834 119.950 0.094 0.000 2.397 79 F HA 0.324 4.851 4.527 -0.000 0.000 0.331 79 F C -0.318 175.572 175.800 0.150 0.000 1.090 79 F CA -0.501 57.573 58.000 0.124 0.000 1.065 79 F CB 0.852 39.904 39.000 0.087 0.000 1.184 79 F HN 0.515 nan 8.300 nan 0.000 0.499 80 Y N 4.866 125.366 120.300 0.333 0.000 2.365 80 Y HA 0.352 4.902 4.550 -0.000 0.000 0.340 80 Y C -2.326 173.721 175.900 0.247 0.000 1.016 80 Y CA -2.991 55.274 58.100 0.274 0.000 1.196 80 Y CB 0.423 39.113 38.460 0.383 0.000 1.167 80 Y HN 0.344 nan 8.280 nan 0.000 0.509 81 P HA 0.025 nan 4.420 nan 0.000 0.264 81 P C -2.590 174.735 177.300 0.041 0.000 1.183 81 P CA -0.588 62.483 63.100 -0.049 0.000 0.763 81 P CB 0.075 31.690 31.700 -0.142 0.000 0.807 82 P HA 0.060 nan 4.420 nan 0.000 0.265 82 P C -0.555 176.610 177.300 -0.225 0.000 1.193 82 P CA 0.630 63.619 63.100 -0.184 0.000 0.765 82 P CB 0.386 31.864 31.700 -0.370 0.000 0.823 83 L N 3.479 124.592 121.223 -0.183 0.000 2.334 83 L HA 0.488 4.828 4.340 -0.000 0.000 0.276 83 L C -0.210 176.471 176.870 -0.315 0.000 1.014 83 L CA -0.737 54.053 54.840 -0.083 0.000 0.815 83 L CB 0.887 43.065 42.059 0.198 0.000 1.268 83 L HN 0.258 nan 8.230 nan 0.000 0.428 84 F N 2.073 122.064 119.950 0.069 0.000 2.415 84 F HA 0.359 4.886 4.527 -0.000 0.000 0.348 84 F C 0.299 176.225 175.800 0.210 0.000 1.119 84 F CA -0.668 57.398 58.000 0.110 0.000 1.069 84 F CB 1.271 40.276 39.000 0.007 0.000 1.124 84 F HN 0.512 nan 8.300 nan 0.000 0.472 85 N N 2.472 121.423 118.700 0.418 0.000 2.380 85 N HA 0.683 5.423 4.740 -0.000 0.000 0.290 85 N C -1.500 174.145 175.510 0.227 0.000 1.236 85 N CA -1.175 52.069 53.050 0.325 0.000 0.780 85 N CB 1.980 40.543 38.487 0.126 0.000 1.438 85 N HN 0.653 nan 8.380 nan 0.000 0.491 86 R N -0.051 120.406 120.500 -0.071 0.000 2.651 86 R HA 0.471 4.811 4.340 -0.000 0.000 0.278 86 R C -1.795 174.234 176.300 -0.452 0.000 1.010 86 R CA -0.603 55.334 56.100 -0.271 0.000 0.896 86 R CB 1.264 31.216 30.300 -0.579 0.000 1.211 86 R HN 0.691 nan 8.270 nan 0.000 0.456 87 Y N 2.641 122.848 120.300 -0.155 0.000 2.346 87 Y HA 0.317 4.867 4.550 -0.000 0.000 0.332 87 Y C -0.351 175.467 175.900 -0.135 0.000 0.985 87 Y CA -0.462 57.569 58.100 -0.115 0.000 1.112 87 Y CB 2.192 40.594 38.460 -0.097 0.000 1.170 87 Y HN 0.552 nan 8.280 nan 0.000 0.447 88 Q N 0.334 120.152 119.800 0.029 0.000 2.630 88 Q HA 0.591 4.931 4.340 -0.000 0.000 0.295 88 Q C 0.011 176.021 176.000 0.017 0.000 0.944 88 Q CA -1.013 54.794 55.803 0.007 0.000 0.766 88 Q CB 1.977 30.687 28.738 -0.048 0.000 1.471 88 Q HN 0.933 nan 8.270 nan 0.000 0.416 89 G N -0.292 108.519 108.800 0.019 0.000 2.366 89 G HA2 0.012 3.972 3.960 -0.000 0.000 0.299 89 G HA3 0.012 3.972 3.960 -0.000 0.000 0.299 89 G C 0.915 175.829 174.900 0.024 0.000 1.020 89 G CA 0.991 46.100 45.100 0.015 0.000 1.026 89 G HN 2.024 nan 8.290 nan 0.000 0.512 90 G N -1.486 107.338 108.800 0.039 0.000 2.176 90 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 90 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 90 G C 0.272 175.209 174.900 0.061 0.000 0.979 90 G CA 0.763 45.888 45.100 0.042 0.000 0.641 90 G HN 1.033 nan 8.290 nan 0.000 0.530 91 E N 0.592 120.845 120.200 0.088 0.000 2.414 91 E HA 0.489 4.839 4.350 -0.000 0.000 0.263 91 E C 0.360 177.129 176.600 0.281 0.000 1.000 91 E CA 1.094 57.583 56.400 0.148 0.000 0.914 91 E CB 0.897 30.662 29.700 0.108 0.000 0.948 91 E HN 0.194 nan 8.360 nan 0.000 0.444 92 T N 2.029 116.753 114.554 0.283 0.000 2.802 92 T HA 0.461 4.811 4.350 -0.000 0.000 0.311 92 T C -2.138 172.732 174.700 0.282 0.000 1.405 92 T CA -0.664 61.563 62.100 0.212 0.000 1.016 92 T CB 0.616 69.528 68.868 0.073 0.000 1.352 92 T HN 0.287 nan 8.240 nan 0.000 0.498 93 F N 2.094 122.073 119.950 0.049 0.000 2.553 93 F HA 0.678 5.205 4.527 -0.000 0.000 0.335 93 F C 0.499 176.275 175.800 -0.039 0.000 1.148 93 F CA -0.691 57.327 58.000 0.031 0.000 0.963 93 F CB 1.162 40.200 39.000 0.063 0.000 1.217 93 F HN 0.734 nan 8.300 nan 0.000 0.441 94 G N 3.361 112.325 108.800 0.273 0.000 2.667 94 G HA2 0.058 4.018 3.960 -0.000 0.000 0.250 94 G HA3 0.058 4.018 3.960 -0.000 0.000 0.250 94 G C -1.039 174.036 174.900 0.293 0.000 1.212 94 G CA -0.345 44.856 45.100 0.168 0.000 0.874 94 G HN 0.518 nan 8.290 nan 0.000 0.561 95 Y N 2.104 122.514 120.300 0.182 0.000 2.805 95 Y HA 0.160 4.710 4.550 -0.000 0.000 0.331 95 Y C 1.346 177.335 175.900 0.149 0.000 1.241 95 Y CA 1.030 59.185 58.100 0.092 0.000 1.546 95 Y CB -0.079 38.396 38.460 0.026 0.000 1.248 95 Y HN 0.679 nan 8.280 nan 0.000 0.559 96 H N 1.700 120.813 119.070 0.072 0.000 2.932 96 H HA 0.567 5.123 4.556 -0.000 0.000 0.307 96 H C -1.809 173.439 175.328 -0.133 0.000 1.391 96 H CA -1.184 54.862 56.048 -0.004 0.000 1.130 96 H CB 0.783 30.578 29.762 0.055 0.000 1.836 96 H HN 0.504 nan 8.280 nan 0.000 0.522 97 I N 1.588 122.131 120.570 -0.045 0.000 2.509 97 I HA 0.162 4.332 4.170 -0.000 0.000 0.293 97 I C -0.645 175.588 176.117 0.194 0.000 1.020 97 I CA -0.843 60.461 61.300 0.008 0.000 1.088 97 I CB 1.902 39.934 38.000 0.054 0.000 1.267 97 I HN 0.389 nan 8.210 nan 0.000 0.430 98 D N 4.911 125.494 120.400 0.305 0.000 2.372 98 D HA 0.119 4.759 4.640 -0.000 0.000 0.243 98 D C 0.046 176.431 176.300 0.142 0.000 1.121 98 D CA -0.062 54.136 54.000 0.331 0.000 0.898 98 D CB 0.569 41.681 40.800 0.521 0.000 1.202 98 D HN 0.316 nan 8.370 nan 0.000 0.428 99 N N 0.604 119.326 118.700 0.038 0.000 2.407 99 N HA -0.009 4.731 4.740 -0.000 0.000 0.250 99 N C 0.800 176.268 175.510 -0.071 0.000 1.236 99 N CA -0.016 53.013 53.050 -0.036 0.000 0.879 99 N CB 1.067 39.498 38.487 -0.093 0.000 1.088 99 N HN 0.454 nan 8.380 nan 0.000 0.450 100 A N 2.822 125.617 122.820 -0.042 0.000 1.933 100 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 100 A C 0.772 178.311 177.584 -0.075 0.000 1.175 100 A CA 1.187 53.198 52.037 -0.043 0.000 0.628 100 A CB 0.021 19.006 19.000 -0.025 0.000 0.814 100 A HN 0.587 nan 8.150 nan 0.000 0.444 101 I N 0.006 120.523 120.570 -0.088 0.000 2.433 101 I HA 0.458 4.628 4.170 -0.000 0.000 0.292 101 I C -0.352 175.686 176.117 -0.132 0.000 1.001 101 I CA -0.390 60.858 61.300 -0.088 0.000 1.119 101 I CB 1.817 39.787 38.000 -0.050 0.000 1.289 101 I HN 0.051 nan 8.210 nan 0.000 0.438 102 R N 3.048 123.465 120.500 -0.139 0.000 2.686 102 R HA 0.546 4.886 4.340 -0.000 0.000 0.286 102 R C -0.622 175.681 176.300 0.005 0.000 0.969 102 R CA -0.919 55.093 56.100 -0.146 0.000 0.898 102 R CB 2.059 32.150 30.300 -0.348 0.000 1.183 102 R HN 0.589 nan 8.270 nan 0.000 0.456 103 S N 0.637 116.367 115.700 0.050 0.000 2.562 103 S HA 0.480 4.950 4.470 -0.000 0.000 0.275 103 S C -0.029 174.652 174.600 0.134 0.000 1.281 103 S CA -0.148 58.097 58.200 0.074 0.000 1.045 103 S CB 0.570 63.799 63.200 0.048 0.000 0.962 103 S HN 0.636 nan 8.310 nan 0.000 0.503 104 T N 2.111 116.694 114.554 0.049 0.000 2.887 104 T HA 0.600 4.950 4.350 -0.000 0.000 0.292 104 T C -2.287 172.383 174.700 -0.050 0.000 1.087 104 T CA -1.632 60.430 62.100 -0.063 0.000 1.009 104 T CB 0.978 69.802 68.868 -0.073 0.000 1.203 104 T HN 0.325 nan 8.240 nan 0.000 0.518 105 P HA 0.032 nan 4.420 nan 0.000 0.218 105 P C 0.359 177.646 177.300 -0.022 0.000 1.148 105 P CA 0.963 64.036 63.100 -0.045 0.000 0.822 105 P CB 0.015 31.681 31.700 -0.056 0.000 0.784 106 D N -0.597 119.794 120.400 -0.017 0.000 2.561 106 D HA 0.348 4.988 4.640 -0.000 0.000 0.232 106 D C 1.119 177.425 176.300 0.010 0.000 1.198 106 D CA 0.441 54.442 54.000 0.002 0.000 0.826 106 D CB -0.056 40.751 40.800 0.012 0.000 0.992 106 D HN 0.111 nan 8.370 nan 0.000 0.490 110 R N 2.486 122.980 120.500 -0.009 0.000 2.254 110 R HA 0.473 4.813 4.340 -0.000 0.000 0.318 110 R C -0.210 176.080 176.300 -0.017 0.000 1.031 110 R CA 0.034 56.119 56.100 -0.024 0.000 0.905 110 R CB 1.190 31.477 30.300 -0.020 0.000 1.050 110 R HN 0.819 nan 8.270 nan 0.000 0.456 111 T N 1.202 115.736 114.554 -0.033 0.000 3.455 111 T HA 0.093 4.443 4.350 -0.000 0.000 0.286 111 T C 0.350 175.072 174.700 0.037 0.000 1.157 111 T CA -0.803 61.307 62.100 0.017 0.000 1.090 111 T CB 0.363 69.198 68.868 -0.055 0.000 1.112 111 T HN 0.499 nan 8.240 nan 0.000 0.779 112 D N 2.088 122.493 120.400 0.008 0.000 2.117 112 D HA 0.095 4.735 4.640 -0.000 0.000 0.198 112 D C 0.652 176.931 176.300 -0.035 0.000 0.982 112 D CA 0.956 54.943 54.000 -0.022 0.000 0.828 112 D CB 0.251 41.023 40.800 -0.048 0.000 0.967 112 D HN 0.492 nan 8.370 nan 0.000 0.464 113 L N -0.337 120.856 121.223 -0.049 0.000 2.409 113 L HA 0.315 4.655 4.340 -0.000 0.000 0.262 113 L C -0.467 176.276 176.870 -0.211 0.000 0.992 113 L CA -0.532 54.226 54.840 -0.137 0.000 0.817 113 L CB 2.675 44.642 42.059 -0.153 0.000 1.350 113 L HN -0.311 nan 8.230 nan 0.000 0.411 114 S N 0.858 116.250 115.700 -0.514 0.000 2.578 114 S HA 0.906 5.376 4.470 -0.000 0.000 0.301 114 S C -0.680 173.422 174.600 -0.830 0.000 1.091 114 S CA -0.570 57.096 58.200 -0.889 0.000 1.032 114 S CB 2.014 64.515 63.200 -1.166 0.000 1.064 114 S HN 0.686 nan 8.310 nan 0.000 0.508 115 A N 1.513 123.847 122.820 -0.811 0.000 2.520 115 A HA 0.764 5.084 4.320 -0.000 0.000 0.298 115 A C -0.862 176.529 177.584 -0.322 0.000 1.051 115 A CA -0.668 51.170 52.037 -0.331 0.000 0.690 115 A CB 1.602 20.525 19.000 -0.129 0.000 1.281 115 A HN 0.574 nan 8.150 nan 0.000 0.402 116 T N 1.941 116.496 114.554 0.001 0.000 2.841 116 T HA 0.504 4.854 4.350 -0.000 0.000 0.285 116 T C -1.095 173.513 174.700 -0.153 0.000 0.991 116 T CA -0.225 61.834 62.100 -0.068 0.000 0.966 116 T CB 1.020 69.794 68.868 -0.156 0.000 0.962 116 T HN 0.705 nan 8.240 nan 0.000 0.438 117 L N 4.531 125.663 121.223 -0.153 0.000 2.265 117 L HA 0.617 4.957 4.340 -0.000 0.000 0.289 117 L C -1.167 175.661 176.870 -0.070 0.000 1.033 117 L CA -0.445 54.385 54.840 -0.016 0.000 0.814 117 L CB -0.081 41.995 42.059 0.029 0.000 1.203 117 L HN 0.501 nan 8.230 nan 0.000 0.423 118 F N 5.823 125.841 119.950 0.113 0.000 2.467 118 F HA 0.266 4.793 4.527 -0.000 0.000 0.362 118 F C 0.875 176.745 175.800 0.117 0.000 1.090 118 F CA -0.011 58.062 58.000 0.122 0.000 1.202 118 F CB 0.678 39.756 39.000 0.129 0.000 1.113 118 F HN 0.405 nan 8.300 nan 0.000 0.541 119 L N 2.183 123.548 121.223 0.236 0.000 2.959 119 L HA 0.279 4.619 4.340 -0.000 0.000 0.259 119 L C -0.176 176.789 176.870 0.157 0.000 1.185 119 L CA 0.161 55.102 54.840 0.169 0.000 0.998 119 L CB 0.020 42.159 42.059 0.134 0.000 1.337 119 L HN 0.442 nan 8.230 nan 0.000 0.555 120 S N -0.528 115.307 115.700 0.225 0.000 2.548 120 S HA 0.415 4.885 4.470 -0.000 0.000 0.286 120 S C -0.514 174.276 174.600 0.316 0.000 1.098 120 S CA -0.796 57.545 58.200 0.234 0.000 0.930 120 S CB 2.405 65.732 63.200 0.212 0.000 1.070 120 S HN 0.004 nan 8.310 nan 0.000 0.480 121 E N 3.121 123.454 120.200 0.221 0.000 2.360 121 E HA 0.126 4.476 4.350 -0.000 0.000 0.269 121 E C -1.555 175.090 176.600 0.074 0.000 1.022 121 E CA -1.898 54.580 56.400 0.130 0.000 0.887 121 E CB 0.471 30.209 29.700 0.062 0.000 0.990 121 E HN 0.288 nan 8.360 nan 0.000 0.426 122 P HA -0.140 nan 4.420 nan 0.000 0.220 122 P C 0.502 177.495 177.300 -0.512 0.000 1.148 122 P CA 1.146 63.981 63.100 -0.441 0.000 0.803 122 P CB 0.477 31.994 31.700 -0.305 0.000 0.782 123 E N -0.111 119.942 120.200 -0.246 0.000 2.204 123 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 123 E C 1.463 177.981 176.600 -0.136 0.000 0.989 123 E CA 0.717 57.013 56.400 -0.174 0.000 0.824 123 E CB -0.806 28.840 29.700 -0.091 0.000 0.756 123 E HN 0.264 nan 8.360 nan 0.000 0.477 124 N N 0.107 118.759 118.700 -0.079 0.000 2.449 124 N HA 0.009 4.749 4.740 -0.000 0.000 0.191 124 N C -0.712 174.883 175.510 0.142 0.000 1.161 124 N CA 0.282 53.358 53.050 0.043 0.000 0.863 124 N CB 0.097 38.645 38.487 0.102 0.000 0.980 124 N HN 0.308 nan 8.380 nan 0.000 0.458 125 Y N -1.982 118.325 120.300 0.012 0.000 2.571 125 Y HA 0.482 5.032 4.550 -0.000 0.000 0.341 125 Y C -0.621 175.284 175.900 0.008 0.000 1.076 125 Y CA -1.401 56.707 58.100 0.014 0.000 1.029 125 Y CB 0.852 39.328 38.460 0.028 0.000 1.308 125 Y HN -0.251 nan 8.280 nan 0.000 0.461 126 Q N 2.552 122.432 119.800 0.133 0.000 2.290 126 Q HA 0.575 4.915 4.340 -0.000 0.000 0.259 126 Q C 0.371 176.446 176.000 0.124 0.000 0.941 126 Q CA 0.276 56.111 55.803 0.055 0.000 0.912 126 Q CB 1.305 30.067 28.738 0.040 0.000 1.244 126 Q HN 1.374 nan 8.270 nan 0.000 0.441 127 G N 2.252 111.099 108.800 0.077 0.000 2.542 127 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.235 127 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.235 127 G C 0.438 175.454 174.900 0.193 0.000 1.286 127 G CA -0.147 45.007 45.100 0.090 0.000 0.904 127 G HN 1.724 nan 8.290 nan 0.000 0.577 128 G N -0.758 108.115 108.800 0.121 0.000 2.221 128 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.265 128 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.265 128 G C 0.117 175.098 174.900 0.135 0.000 1.041 128 G CA 1.475 46.633 45.100 0.097 0.000 0.807 128 G HN 1.114 nan 8.290 nan 0.000 0.502 129 E N -0.772 119.460 120.200 0.052 0.000 2.259 129 E HA 0.422 4.772 4.350 -0.000 0.000 0.281 129 E C 0.171 176.759 176.600 -0.021 0.000 1.027 129 E CA -0.914 55.508 56.400 0.037 0.000 0.838 129 E CB 1.418 31.119 29.700 0.003 0.000 1.066 129 E HN 0.196 nan 8.360 nan 0.000 0.401 130 L N 4.972 126.200 121.223 0.008 0.000 2.342 130 L HA 0.134 4.474 4.340 -0.000 0.000 0.285 130 L C -1.056 175.767 176.870 -0.079 0.000 1.095 130 L CA -0.186 54.616 54.840 -0.063 0.000 0.843 130 L CB 0.639 42.669 42.059 -0.049 0.000 1.201 130 L HN 0.229 nan 8.230 nan 0.000 0.445 131 V N 7.438 127.304 119.914 -0.082 0.000 2.364 131 V HA 0.386 4.506 4.120 -0.000 0.000 0.272 131 V C 0.298 176.405 176.094 0.021 0.000 1.036 131 V CA -0.299 61.985 62.300 -0.026 0.000 0.880 131 V CB 0.963 32.782 31.823 -0.006 0.000 0.991 131 V HN 0.565 nan 8.190 nan 0.000 0.460 132 I N 5.073 125.642 120.570 -0.002 0.000 2.389 132 I HA 0.496 4.665 4.170 -0.000 0.000 0.288 132 I C -0.178 175.975 176.117 0.060 0.000 0.999 132 I CA -0.223 61.076 61.300 -0.001 0.000 1.129 132 I CB 1.662 39.560 38.000 -0.169 0.000 1.288 132 I HN 0.611 nan 8.210 nan 0.000 0.444 133 Q N 5.992 125.852 119.800 0.100 0.000 2.356 133 Q HA 0.465 4.805 4.340 -0.000 0.000 0.270 133 Q C -1.822 174.197 176.000 0.031 0.000 1.058 133 Q CA -0.636 55.201 55.803 0.057 0.000 0.802 133 Q CB 2.567 31.325 28.738 0.032 0.000 1.303 133 Q HN 0.778 nan 8.270 nan 0.000 0.444 134 D N 0.396 120.799 120.400 0.005 0.000 2.812 134 D HA 0.106 4.746 4.640 -0.000 0.000 0.318 134 D C 0.382 176.629 176.300 -0.088 0.000 1.234 134 D CA -0.321 53.656 54.000 -0.039 0.000 0.989 134 D CB 0.430 41.214 40.800 -0.027 0.000 1.442 134 D HN 0.391 nan 8.370 nan 0.000 0.537 135 T N -1.697 112.735 114.554 -0.204 0.000 2.720 135 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 135 T C 0.517 175.108 174.700 -0.181 0.000 1.037 135 T CA 1.384 63.311 62.100 -0.289 0.000 1.144 135 T CB -0.548 68.002 68.868 -0.530 0.000 0.864 135 T HN 0.382 nan 8.240 nan 0.000 0.444 136 Y N 1.441 121.735 120.300 -0.009 0.000 2.676 136 Y HA 0.533 5.083 4.550 -0.000 0.000 0.331 136 Y C 1.299 177.199 175.900 -0.000 0.000 1.128 136 Y CA -0.411 57.684 58.100 -0.007 0.000 1.360 136 Y CB -0.498 37.954 38.460 -0.012 0.000 1.176 136 Y HN 0.473 nan 8.280 nan 0.000 0.518 137 G N 0.087 108.954 108.800 0.111 0.000 2.362 137 G HA2 0.013 3.973 3.960 -0.000 0.000 0.517 137 G HA3 0.013 3.973 3.960 -0.000 0.000 0.517 137 G C -1.471 173.459 174.900 0.051 0.000 1.256 137 G CA -1.027 44.117 45.100 0.073 0.000 1.027 137 G HN 0.201 nan 8.290 nan 0.000 0.491 138 Q N -0.599 119.228 119.800 0.046 0.000 2.340 138 Q HA 0.642 4.982 4.340 -0.000 0.000 0.276 138 Q C -1.341 174.682 176.000 0.038 0.000 1.048 138 Q CA -0.626 55.203 55.803 0.043 0.000 0.832 138 Q CB 1.765 30.527 28.738 0.041 0.000 1.373 138 Q HN 0.645 nan 8.270 nan 0.000 0.409 139 Q N 1.172 120.991 119.800 0.031 0.000 2.345 139 Q HA 0.481 4.821 4.340 -0.000 0.000 0.275 139 Q C -1.497 174.503 176.000 0.000 0.000 1.063 139 Q CA -0.742 55.070 55.803 0.016 0.000 0.819 139 Q CB 2.770 31.516 28.738 0.014 0.000 1.356 139 Q HN 0.561 nan 8.270 nan 0.000 0.418 140 S N 2.411 118.109 115.700 -0.004 0.000 2.433 140 S HA 0.556 5.026 4.470 -0.000 0.000 0.310 140 S C -0.472 174.113 174.600 -0.024 0.000 1.097 140 S CA -0.542 57.650 58.200 -0.013 0.000 1.103 140 S CB 0.512 63.706 63.200 -0.009 0.000 0.992 140 S HN 0.330 nan 8.310 nan 0.000 0.469 141 I N 3.529 124.087 120.570 -0.020 0.000 2.466 141 I HA 0.460 4.630 4.170 -0.000 0.000 0.289 141 I C -0.283 175.832 176.117 -0.003 0.000 1.026 141 I CA -0.556 60.731 61.300 -0.021 0.000 1.078 141 I CB 1.655 39.665 38.000 0.016 0.000 1.249 141 I HN 0.532 nan 8.210 nan 0.000 0.429 142 K N 7.051 127.356 120.400 -0.158 0.000 2.690 142 K HA 0.599 4.919 4.320 -0.000 0.000 0.243 142 K C -1.119 175.136 176.600 -0.576 0.000 0.982 142 K CA -0.446 55.668 56.287 -0.287 0.000 0.955 142 K CB 2.313 34.719 32.500 -0.157 0.000 1.185 142 K HN 0.435 nan 8.250 nan 0.000 0.467 143 L N 0.975 121.450 121.223 -1.246 0.000 2.358 143 L HA 0.440 4.780 4.340 -0.000 0.000 0.268 143 L C 0.483 177.041 176.870 -0.520 0.000 1.032 143 L CA -1.010 53.358 54.840 -0.786 0.000 0.805 143 L CB 1.681 43.336 42.059 -0.674 0.000 1.253 143 L HN 0.483 nan 8.230 nan 0.000 0.452 144 S N 0.970 116.539 115.700 -0.219 0.000 2.561 144 S HA 0.125 4.595 4.470 -0.000 0.000 0.294 144 S C 0.328 174.957 174.600 0.048 0.000 1.294 144 S CA -0.577 57.586 58.200 -0.061 0.000 1.055 144 S CB 0.661 63.850 63.200 -0.019 0.000 0.819 144 S HN 0.650 nan 8.310 nan 0.000 0.503 145 A N 2.188 125.076 122.820 0.113 0.000 2.548 145 A HA 0.465 4.785 4.320 -0.000 0.000 0.247 145 A C 1.568 179.263 177.584 0.184 0.000 1.067 145 A CA 0.280 52.429 52.037 0.186 0.000 0.757 145 A CB -1.047 18.044 19.000 0.152 0.000 0.996 145 A HN 1.859 nan 8.150 nan 0.000 0.504 146 G N 1.895 110.837 108.800 0.237 0.000 2.195 146 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.246 146 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.246 146 G C 0.489 175.539 174.900 0.250 0.000 0.984 146 G CA 0.358 45.619 45.100 0.268 0.000 0.633 146 G HN 1.185 nan 8.290 nan 0.000 0.525 147 S N -0.352 115.484 115.700 0.226 0.000 2.646 147 S HA 0.774 5.244 4.470 -0.000 0.000 0.276 147 S C -0.196 174.585 174.600 0.302 0.000 1.222 147 S CA -0.269 58.046 58.200 0.192 0.000 1.014 147 S CB 2.134 65.397 63.200 0.105 0.000 0.991 147 S HN 0.872 nan 8.310 nan 0.000 0.533 148 L N 2.127 123.481 121.223 0.219 0.000 2.362 148 L HA 0.794 5.134 4.340 -0.000 0.000 0.271 148 L C -0.961 176.052 176.870 0.239 0.000 1.002 148 L CA -0.605 54.372 54.840 0.228 0.000 0.818 148 L CB 1.817 43.930 42.059 0.089 0.000 1.298 148 L HN 0.464 nan 8.230 nan 0.000 0.420 149 V N 5.512 125.612 119.914 0.309 0.000 2.513 149 V HA 0.616 4.736 4.120 -0.000 0.000 0.299 149 V C -1.211 175.055 176.094 0.287 0.000 1.035 149 V CA -0.578 61.895 62.300 0.289 0.000 0.889 149 V CB 1.814 33.850 31.823 0.355 0.000 0.988 149 V HN 0.712 nan 8.190 nan 0.000 0.440 150 L N 8.663 130.028 121.223 0.237 0.000 2.356 150 L HA 0.805 5.145 4.340 -0.000 0.000 0.277 150 L C -1.161 175.857 176.870 0.245 0.000 0.996 150 L CA -0.204 54.736 54.840 0.166 0.000 0.822 150 L CB 1.558 43.659 42.059 0.071 0.000 1.256 150 L HN 0.766 nan 8.230 nan 0.000 0.413 151 Y N 2.840 123.149 120.300 0.014 0.000 2.609 151 Y HA 0.821 5.371 4.550 -0.000 0.000 0.336 151 Y C -3.019 172.875 175.900 -0.009 0.000 1.129 151 Y CA -3.201 54.908 58.100 0.016 0.000 1.040 151 Y CB 0.556 39.014 38.460 -0.004 0.000 1.310 151 Y HN 0.408 nan 8.280 nan 0.000 0.460 152 P HA 0.171 nan 4.420 nan 0.000 0.268 152 P C 0.213 177.507 177.300 -0.010 0.000 1.204 152 P CA 0.183 63.281 63.100 -0.002 0.000 0.768 152 P CB 1.232 32.958 31.700 0.042 0.000 0.842 153 S N 0.983 116.674 115.700 -0.015 0.000 2.481 153 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 153 S C 1.727 176.426 174.600 0.165 0.000 0.996 153 S CA 1.184 59.441 58.200 0.095 0.000 0.942 153 S CB -0.662 62.661 63.200 0.205 0.000 0.768 153 S HN 0.640 nan 8.310 nan 0.000 0.520 154 S N 1.426 117.189 115.700 0.105 0.000 2.481 154 S HA 0.052 4.522 4.470 -0.000 0.000 0.231 154 S C 0.828 175.498 174.600 0.118 0.000 0.996 154 S CA -0.113 58.142 58.200 0.091 0.000 0.942 154 S CB -0.391 62.831 63.200 0.036 0.000 0.768 154 S HN 0.279 nan 8.310 nan 0.000 0.520 155 S N 2.268 118.069 115.700 0.169 0.000 2.568 155 S HA 0.309 4.779 4.470 -0.000 0.000 0.282 155 S C -0.267 174.503 174.600 0.284 0.000 1.338 155 S CA -0.608 57.709 58.200 0.195 0.000 1.045 155 S CB 0.457 63.786 63.200 0.215 0.000 0.873 155 S HN 0.471 nan 8.310 nan 0.000 0.516 156 L N 5.293 126.606 121.223 0.151 0.000 2.313 156 L HA 0.392 4.732 4.340 -0.000 0.000 0.282 156 L C 0.020 177.019 176.870 0.215 0.000 1.092 156 L CA 0.548 55.436 54.840 0.080 0.000 0.831 156 L CB -0.221 41.817 42.059 -0.035 0.000 1.159 156 L HN 0.824 nan 8.230 nan 0.000 0.442 157 H N 3.326 122.412 119.070 0.027 0.000 3.017 157 H HA 0.628 5.184 4.556 -0.000 0.000 0.346 157 H C -1.788 173.430 175.328 -0.183 0.000 1.286 157 H CA -0.921 55.107 56.048 -0.033 0.000 1.120 157 H CB 1.499 31.171 29.762 -0.149 0.000 1.860 157 H HN 0.693 nan 8.280 nan 0.000 0.542 158 Q N 0.351 120.028 119.800 -0.206 0.000 2.534 158 Q HA 0.630 4.970 4.340 -0.000 0.000 0.290 158 Q C -1.962 173.926 176.000 -0.187 0.000 0.991 158 Q CA -1.203 54.440 55.803 -0.265 0.000 0.783 158 Q CB 2.649 30.971 28.738 -0.693 0.000 1.470 158 Q HN 0.340 nan 8.270 nan 0.000 0.406 159 V N 2.091 121.914 119.914 -0.151 0.000 2.350 159 V HA 0.387 4.507 4.120 -0.000 0.000 0.285 159 V C 0.143 176.116 176.094 -0.202 0.000 1.014 159 V CA -0.266 61.890 62.300 -0.241 0.000 0.831 159 V CB 1.139 32.674 31.823 -0.480 0.000 1.000 159 V HN 0.943 nan 8.190 nan 0.000 0.433 160 T N 4.373 118.831 114.554 -0.160 0.000 2.900 160 T HA 0.325 4.675 4.350 -0.000 0.000 0.307 160 T C -2.510 172.147 174.700 -0.072 0.000 1.065 160 T CA -1.450 60.590 62.100 -0.100 0.000 1.105 160 T CB 0.805 69.635 68.868 -0.063 0.000 0.979 160 T HN 0.400 nan 8.240 nan 0.000 0.544 161 P HA 0.184 nan 4.420 nan 0.000 0.265 161 P C -0.666 176.656 177.300 0.036 0.000 1.193 161 P CA -0.343 62.767 63.100 0.016 0.000 0.765 161 P CB 0.314 32.029 31.700 0.025 0.000 0.823 162 V N 5.559 125.512 119.914 0.064 0.000 2.385 162 V HA 0.105 4.225 4.120 -0.000 0.000 0.269 162 V C 1.438 177.580 176.094 0.080 0.000 1.043 162 V CA 0.225 62.583 62.300 0.097 0.000 0.906 162 V CB 0.455 32.333 31.823 0.092 0.000 0.995 162 V HN 0.533 nan 8.190 nan 0.000 0.467 163 L N 3.174 124.442 121.223 0.076 0.000 2.513 163 L HA 0.294 4.634 4.340 -0.000 0.000 0.222 163 L C 0.916 177.816 176.870 0.049 0.000 1.096 163 L CA 0.619 55.490 54.840 0.052 0.000 0.857 163 L CB 0.605 42.688 42.059 0.039 0.000 1.026 163 L HN 0.667 nan 8.230 nan 0.000 0.469 164 S N -0.901 114.840 115.700 0.069 0.000 2.541 164 S HA 0.654 5.124 4.470 -0.000 0.000 0.271 164 S C -0.100 174.558 174.600 0.096 0.000 1.133 164 S CA 0.124 58.361 58.200 0.062 0.000 0.876 164 S CB 1.573 64.801 63.200 0.047 0.000 1.105 164 S HN 0.452 nan 8.310 nan 0.000 0.470 165 G N 2.960 111.803 108.800 0.072 0.000 2.598 165 G HA2 0.010 3.970 3.960 -0.000 0.000 0.244 165 G HA3 0.010 3.970 3.960 -0.000 0.000 0.244 165 G C -0.855 174.079 174.900 0.057 0.000 1.302 165 G CA 0.664 45.815 45.100 0.084 0.000 0.903 165 G HN 1.568 nan 8.290 nan 0.000 0.575 166 E N -1.180 119.044 120.200 0.039 0.000 2.331 166 E HA 0.689 5.039 4.350 -0.000 0.000 0.275 166 E C -0.431 176.018 176.600 -0.251 0.000 0.895 166 E CA -0.950 55.395 56.400 -0.092 0.000 0.753 166 E CB 1.440 31.064 29.700 -0.127 0.000 1.216 166 E HN 0.781 nan 8.360 nan 0.000 0.434 167 R N 2.090 122.329 120.500 -0.435 0.000 2.288 167 R HA 0.485 4.825 4.340 -0.000 0.000 0.326 167 R C -1.034 175.136 176.300 -0.216 0.000 0.959 167 R CA -0.340 55.371 56.100 -0.648 0.000 0.834 167 R CB 1.130 30.879 30.300 -0.919 0.000 1.157 167 R HN 0.726 nan 8.270 nan 0.000 0.470 168 T N 2.560 117.040 114.554 -0.124 0.000 2.824 168 T HA 0.756 5.106 4.350 -0.000 0.000 0.280 168 T C -0.845 173.896 174.700 0.069 0.000 0.995 168 T CA -0.450 61.633 62.100 -0.029 0.000 1.009 168 T CB 1.691 70.532 68.868 -0.045 0.000 0.955 168 T HN 0.726 nan 8.240 nan 0.000 0.452 169 A N 1.683 124.580 122.820 0.130 0.000 2.609 169 A HA 0.903 5.223 4.320 -0.000 0.000 0.291 169 A C -1.411 176.229 177.584 0.094 0.000 1.096 169 A CA -0.940 51.132 52.037 0.058 0.000 0.684 169 A CB 1.148 20.081 19.000 -0.113 0.000 1.282 169 A HN 1.054 nan 8.150 nan 0.000 0.412 170 A N 0.283 123.069 122.820 -0.057 0.000 2.318 170 A HA 0.798 5.118 4.320 -0.000 0.000 0.324 170 A C -0.959 176.512 177.584 -0.188 0.000 1.170 170 A CA -0.323 51.522 52.037 -0.321 0.000 0.810 170 A CB 0.451 19.183 19.000 -0.446 0.000 1.198 170 A HN 1.577 nan 8.150 nan 0.000 0.484 174 L N -0.097 121.203 121.223 0.128 0.000 2.506 174 L HA 0.622 4.962 4.340 -0.000 0.000 0.257 174 L C -0.913 175.930 176.870 -0.045 0.000 0.964 174 L CA -0.869 53.941 54.840 -0.051 0.000 0.836 174 L CB 1.906 43.741 42.059 -0.374 0.000 1.384 174 L HN 0.390 nan 8.230 nan 0.000 0.410 175 Q N 1.510 121.271 119.800 -0.064 0.000 2.278 175 Q HA 0.603 4.943 4.340 -0.000 0.000 0.257 175 Q C -0.413 175.530 176.000 -0.095 0.000 0.928 175 Q CA -0.303 55.468 55.803 -0.052 0.000 0.932 175 Q CB 1.557 30.282 28.738 -0.021 0.000 1.221 175 Q HN 0.937 nan 8.270 nan 0.000 0.434 179 R N 2.332 122.803 120.500 -0.047 0.000 2.062 179 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 179 R C 0.741 176.989 176.300 -0.086 0.000 1.136 179 R CA 1.858 57.922 56.100 -0.061 0.000 0.948 179 R CB 0.189 30.454 30.300 -0.059 0.000 0.845 179 R HN 0.833 nan 8.270 nan 0.000 0.430 180 D N 0.190 120.512 120.400 -0.129 0.000 2.348 180 D HA -0.056 4.584 4.640 -0.000 0.000 0.253 180 D C 0.763 176.974 176.300 -0.148 0.000 1.161 180 D CA 0.128 54.033 54.000 -0.158 0.000 0.876 180 D CB 1.269 41.922 40.800 -0.245 0.000 1.160 180 D HN 0.208 nan 8.370 nan 0.000 0.459 181 E N 2.538 122.666 120.200 -0.120 0.000 2.077 181 E HA -0.156 4.193 4.350 -0.000 0.000 0.193 181 E C 1.891 178.412 176.600 -0.131 0.000 0.989 181 E CA 1.211 57.543 56.400 -0.114 0.000 0.800 181 E CB -0.155 29.487 29.700 -0.098 0.000 0.746 181 E HN 0.732 nan 8.360 nan 0.000 0.452 182 G N 0.577 109.294 108.800 -0.140 0.000 2.446 182 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.217 182 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.217 182 G C 1.472 176.278 174.900 -0.155 0.000 1.168 182 G CA 0.977 45.994 45.100 -0.139 0.000 0.771 182 G HN 0.310 nan 8.290 nan 0.000 0.551 183 Q N -0.495 119.127 119.800 -0.297 0.000 2.096 183 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 183 Q C 2.668 178.683 176.000 0.025 0.000 0.982 183 Q CA 1.258 56.819 55.803 -0.403 0.000 0.850 183 Q CB -0.163 28.056 28.738 -0.864 0.000 0.901 183 Q HN 0.426 nan 8.270 nan 0.000 0.422 184 R N 0.656 121.152 120.500 -0.007 0.000 2.092 184 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 184 R C 2.161 178.547 176.300 0.144 0.000 1.119 184 R CA 1.201 57.347 56.100 0.077 0.000 0.970 184 R CB 0.124 30.428 30.300 0.006 0.000 0.864 184 R HN 0.121 nan 8.270 nan 0.000 0.440 185 R N 0.046 120.584 120.500 0.064 0.000 2.092 185 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 185 R C 2.364 178.800 176.300 0.227 0.000 1.119 185 R CA 1.140 57.304 56.100 0.106 0.000 0.970 185 R CB -0.336 29.885 30.300 -0.131 0.000 0.864 185 R HN 0.260 nan 8.270 nan 0.000 0.440 186 L N 0.862 122.197 121.223 0.187 0.000 2.056 186 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 186 L C 1.981 179.007 176.870 0.260 0.000 1.078 186 L CA 1.258 56.231 54.840 0.221 0.000 0.749 186 L CB -0.073 42.148 42.059 0.270 0.000 0.901 186 L HN 0.190 nan 8.230 nan 0.000 0.433 187 L N -1.228 120.182 121.223 0.311 0.000 2.017 187 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 187 L C 2.457 179.570 176.870 0.404 0.000 1.073 187 L CA 1.444 56.472 54.840 0.314 0.000 0.745 187 L CB -0.633 41.573 42.059 0.245 0.000 0.894 187 L HN 0.273 nan 8.230 nan 0.000 0.432 188 F N 0.858 120.944 119.950 0.227 0.000 2.095 188 F HA -0.307 4.220 4.527 -0.000 0.000 0.298 188 F C 2.681 178.570 175.800 0.148 0.000 1.104 188 F CA 1.998 60.114 58.000 0.193 0.000 1.232 188 F CB -0.275 38.880 39.000 0.259 0.000 0.987 188 F HN 0.048 nan 8.300 nan 0.000 0.475 189 Q N 0.487 120.371 119.800 0.140 0.000 2.050 189 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 189 Q C 2.100 178.068 176.000 -0.053 0.000 0.980 189 Q CA 2.050 57.852 55.803 -0.001 0.000 0.840 189 Q CB -0.902 27.901 28.738 0.109 0.000 0.898 189 Q HN 0.504 nan 8.270 nan 0.000 0.424 190 L N 0.613 121.858 121.223 0.036 0.000 1.994 190 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 190 L C 1.868 178.692 176.870 -0.077 0.000 1.071 190 L CA 2.514 57.371 54.840 0.028 0.000 0.745 190 L CB -1.149 40.989 42.059 0.133 0.000 0.892 190 L HN 0.331 nan 8.230 nan 0.000 0.431 191 D N -1.270 119.053 120.400 -0.128 0.000 2.092 191 D HA -0.225 4.415 4.640 -0.000 0.000 0.193 191 D C 2.065 178.171 176.300 -0.324 0.000 0.994 191 D CA 1.295 55.065 54.000 -0.383 0.000 0.828 191 D CB -0.020 40.532 40.800 -0.414 0.000 0.963 191 D HN 0.366 nan 8.370 nan 0.000 0.450 192 Q N 0.063 119.631 119.800 -0.387 0.000 2.135 192 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 192 Q C 2.459 178.324 176.000 -0.224 0.000 0.981 192 Q CA 1.085 56.660 55.803 -0.380 0.000 0.856 192 Q CB -0.496 27.880 28.738 -0.602 0.000 0.902 192 Q HN 0.269 nan 8.270 nan 0.000 0.425 193 S N 0.832 116.425 115.700 -0.178 0.000 2.382 193 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 193 S C 2.070 176.610 174.600 -0.101 0.000 1.027 193 S CA 0.786 58.920 58.200 -0.110 0.000 0.991 193 S CB -0.193 62.963 63.200 -0.074 0.000 0.823 193 S HN 0.306 nan 8.310 nan 0.000 0.469 194 I N 1.587 122.081 120.570 -0.126 0.000 2.226 194 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 194 I C 2.576 178.630 176.117 -0.105 0.000 1.100 194 I CA 0.931 62.163 61.300 -0.114 0.000 1.374 194 I CB -0.327 37.579 38.000 -0.157 0.000 1.057 194 I HN 0.210 nan 8.210 nan 0.000 0.413 195 Q N 0.388 120.110 119.800 -0.130 0.000 2.084 195 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 195 Q C 2.460 178.414 176.000 -0.076 0.000 0.978 195 Q CA 1.604 57.345 55.803 -0.104 0.000 0.844 195 Q CB -0.607 28.059 28.738 -0.120 0.000 0.898 195 Q HN 0.428 nan 8.270 nan 0.000 0.426 196 S N 1.009 116.661 115.700 -0.079 0.000 2.368 196 S HA -0.038 4.432 4.470 -0.000 0.000 0.224 196 S C 2.091 176.666 174.600 -0.042 0.000 1.029 196 S CA 0.740 58.906 58.200 -0.056 0.000 0.988 196 S CB -0.222 62.945 63.200 -0.055 0.000 0.838 196 S HN 0.262 nan 8.310 nan 0.000 0.462 197 L N 1.144 122.341 121.223 -0.043 0.000 2.191 197 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 197 L C 2.559 179.415 176.870 -0.023 0.000 1.103 197 L CA 0.997 55.819 54.840 -0.030 0.000 0.769 197 L CB -0.938 41.104 42.059 -0.028 0.000 0.908 197 L HN 0.314 nan 8.230 nan 0.000 0.438 198 T N -0.256 114.280 114.554 -0.030 0.000 2.732 198 T HA -0.119 4.231 4.350 -0.000 0.000 0.261 198 T C 2.084 176.773 174.700 -0.019 0.000 1.040 198 T CA 1.228 63.315 62.100 -0.022 0.000 1.145 198 T CB -0.280 68.571 68.868 -0.028 0.000 0.866 198 T HN 0.417 nan 8.240 nan 0.000 0.427 199 A N 1.538 124.343 122.820 -0.025 0.000 1.948 199 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 199 A C 2.141 179.716 177.584 -0.016 0.000 1.177 199 A CA 1.639 53.663 52.037 -0.021 0.000 0.636 199 A CB -0.745 18.240 19.000 -0.024 0.000 0.815 199 A HN 0.585 nan 8.150 nan 0.000 0.449 200 Q N -1.059 118.731 119.800 -0.016 0.000 2.482 200 Q HA 0.054 4.394 4.340 -0.000 0.000 0.209 200 Q C -0.272 175.722 176.000 -0.009 0.000 0.961 200 Q CA 0.633 56.429 55.803 -0.012 0.000 0.945 200 Q CB -0.084 28.646 28.738 -0.013 0.000 1.012 200 Q HN 0.623 nan 8.270 nan 0.000 0.515 201 T N -0.366 114.183 114.554 -0.008 0.000 4.056 201 T HA -0.190 4.160 4.350 -0.000 0.000 0.356 201 T C -0.031 174.668 174.700 -0.002 0.000 0.757 201 T CA 0.166 62.264 62.100 -0.004 0.000 1.949 201 T CB -1.807 67.059 68.868 -0.004 0.000 1.834 201 T HN 0.523 nan 8.240 nan 0.000 0.846 202 A N 0.360 123.179 122.820 -0.002 0.000 2.346 202 A HA 0.769 5.089 4.320 -0.000 0.000 0.252 202 A C 1.093 178.682 177.584 0.008 0.000 1.089 202 A CA -0.049 51.989 52.037 0.001 0.000 0.797 202 A CB 0.210 19.210 19.000 -0.000 0.000 1.047 202 A HN 1.720 nan 8.150 nan 0.000 0.494 203 A N 0.398 123.224 122.820 0.009 0.000 2.561 203 A HA 0.307 4.627 4.320 -0.000 0.000 0.251 203 A C 1.215 178.814 177.584 0.026 0.000 1.062 203 A CA 0.709 52.754 52.037 0.013 0.000 0.761 203 A CB -0.262 18.746 19.000 0.012 0.000 0.986 203 A HN 1.113 nan 8.150 nan 0.000 0.510 204 E N 1.549 121.763 120.200 0.024 0.000 2.160 204 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 204 E C 2.000 178.647 176.600 0.078 0.000 0.991 204 E CA 1.998 58.425 56.400 0.043 0.000 0.810 204 E CB -0.283 29.430 29.700 0.021 0.000 0.742 204 E HN 0.870 nan 8.360 nan 0.000 0.466 205 Q N 0.216 120.047 119.800 0.050 0.000 2.124 205 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 205 Q C 2.039 178.119 176.000 0.134 0.000 0.977 205 Q CA 2.074 57.922 55.803 0.076 0.000 0.850 205 Q CB -0.180 28.573 28.738 0.026 0.000 0.901 205 Q HN 0.406 nan 8.270 nan 0.000 0.429 206 E N 0.059 120.309 120.200 0.084 0.000 2.072 206 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 206 E C 2.140 178.783 176.600 0.072 0.000 0.982 206 E CA 0.813 57.254 56.400 0.068 0.000 0.803 206 E CB -0.427 29.294 29.700 0.036 0.000 0.755 206 E HN 0.407 nan 8.360 nan 0.000 0.453 207 L N 0.059 121.327 121.223 0.075 0.000 2.012 207 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 207 L C 2.522 179.446 176.870 0.090 0.000 1.073 207 L CA 1.341 56.217 54.840 0.061 0.000 0.748 207 L CB -0.534 41.558 42.059 0.055 0.000 0.891 207 L HN 0.038 nan 8.230 nan 0.000 0.431 208 F N 1.367 121.320 119.950 0.006 0.000 2.095 208 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 208 F C 2.495 178.310 175.800 0.025 0.000 1.104 208 F CA 1.783 59.794 58.000 0.018 0.000 1.232 208 F CB -0.290 38.718 39.000 0.013 0.000 0.987 208 F HN 0.123 nan 8.300 nan 0.000 0.475 209 N N 0.675 119.466 118.700 0.152 0.000 2.120 209 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 209 N C 2.053 177.544 175.510 -0.032 0.000 1.024 209 N CA 1.649 54.733 53.050 0.055 0.000 0.852 209 N CB -0.635 37.914 38.487 0.103 0.000 1.003 209 N HN 0.359 nan 8.380 nan 0.000 0.424 210 L N 0.578 121.791 121.223 -0.017 0.000 2.056 210 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 210 L C 2.273 179.115 176.870 -0.048 0.000 1.078 210 L CA 0.791 55.614 54.840 -0.029 0.000 0.749 210 L CB -0.369 41.677 42.059 -0.022 0.000 0.901 210 L HN 0.067 nan 8.230 nan 0.000 0.433 211 S N 0.095 115.745 115.700 -0.082 0.000 2.382 211 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 211 S C 2.052 176.633 174.600 -0.033 0.000 1.027 211 S CA 1.228 59.385 58.200 -0.072 0.000 0.991 211 S CB -0.619 62.529 63.200 -0.088 0.000 0.823 211 S HN 0.617 nan 8.310 nan 0.000 0.469 212 G N 1.398 110.098 108.800 -0.168 0.000 2.440 212 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 212 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 212 G C 1.453 176.313 174.900 -0.067 0.000 1.154 212 G CA 1.081 46.096 45.100 -0.141 0.000 0.767 212 G HN 0.429 nan 8.290 nan 0.000 0.552 213 V N -0.101 119.772 119.914 -0.068 0.000 2.295 213 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 213 V C 2.264 178.291 176.094 -0.112 0.000 1.049 213 V CA 1.882 64.133 62.300 -0.082 0.000 1.024 213 V CB -0.773 31.013 31.823 -0.062 0.000 0.648 213 V HN 0.488 nan 8.190 nan 0.000 0.447 214 Y N 0.663 120.841 120.300 -0.204 0.000 2.097 214 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 214 Y C 2.788 178.501 175.900 -0.312 0.000 1.152 214 Y CA 2.277 60.210 58.100 -0.277 0.000 1.136 214 Y CB -0.460 37.793 38.460 -0.346 0.000 0.975 214 Y HN 0.340 nan 8.280 nan 0.000 0.498 215 H N -0.502 118.540 119.070 -0.048 0.000 2.421 215 H HA -0.158 4.398 4.556 -0.000 0.000 0.298 215 H C 2.133 177.337 175.328 -0.206 0.000 1.087 215 H CA 1.348 57.322 56.048 -0.124 0.000 1.330 215 H CB -0.482 29.268 29.762 -0.019 0.000 1.388 215 H HN 0.426 nan 8.280 nan 0.000 0.526 216 N N 1.223 119.855 118.700 -0.112 0.000 2.106 216 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 216 N C 2.192 177.523 175.510 -0.298 0.000 1.029 216 N CA 0.619 53.572 53.050 -0.162 0.000 0.848 216 N CB -0.271 38.131 38.487 -0.141 0.000 1.007 216 N HN 0.287 nan 8.380 nan 0.000 0.423 217 L N 0.337 121.296 121.223 -0.440 0.000 2.012 217 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 217 L C 2.447 178.941 176.870 -0.626 0.000 1.073 217 L CA 0.808 55.211 54.840 -0.729 0.000 0.748 217 L CB -0.480 41.086 42.059 -0.821 0.000 0.891 217 L HN 0.214 nan 8.230 nan 0.000 0.431 218 L N 0.036 120.943 121.223 -0.527 0.000 2.012 218 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 218 L C 2.714 179.498 176.870 -0.143 0.000 1.073 218 L CA 1.809 56.448 54.840 -0.335 0.000 0.748 218 L CB -0.560 41.251 42.059 -0.413 0.000 0.891 218 L HN 0.112 nan 8.230 nan 0.000 0.431 219 R N -0.923 119.497 120.500 -0.133 0.000 2.096 219 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 219 R C 2.349 178.617 176.300 -0.053 0.000 1.127 219 R CA 1.606 57.668 56.100 -0.063 0.000 0.968 219 R CB -0.332 29.938 30.300 -0.050 0.000 0.861 219 R HN 0.405 nan 8.270 nan 0.000 0.440 220 R N -0.673 119.748 120.500 -0.133 0.000 2.096 220 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 220 R C 1.441 177.837 176.300 0.160 0.000 1.127 220 R CA 1.203 57.258 56.100 -0.075 0.000 0.968 220 R CB -0.015 30.115 30.300 -0.282 0.000 0.861 220 R HN 0.298 nan 8.270 nan 0.000 0.440 221 W N 0.174 121.438 121.300 -0.059 0.000 3.211 221 W HA 0.313 4.973 4.660 -0.000 0.000 0.292 221 W C 0.217 176.709 176.519 -0.046 0.000 1.268 221 W CA -0.653 56.660 57.345 -0.053 0.000 1.702 221 W CB -0.277 29.144 29.460 -0.065 0.000 1.092 221 W HN -0.179 nan 8.180 nan 0.000 0.643 222 S N 1.008 116.800 115.700 0.155 0.000 2.584 222 S HA 0.276 4.746 4.470 -0.000 0.000 0.273 222 S C -0.023 174.612 174.600 0.059 0.000 1.311 222 S CA -0.101 58.148 58.200 0.082 0.000 1.034 222 S CB 1.161 64.391 63.200 0.050 0.000 0.939 222 S HN 0.041 nan 8.310 nan 0.000 0.513 223 E N 2.137 122.360 120.200 0.038 0.000 2.402 223 E HA 0.315 4.665 4.350 -0.000 0.000 0.244 223 E C -0.819 175.792 176.600 0.019 0.000 0.945 223 E CA -0.169 56.246 56.400 0.025 0.000 0.774 223 E CB 0.841 30.549 29.700 0.015 0.000 1.296 223 E HN 0.424 nan 8.360 nan 0.000 0.414 224 L N 0.000 121.236 121.223 0.021 0.000 2.949 224 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 224 L CA 0.000 54.852 54.840 0.020 0.000 0.813 224 L CB 0.000 42.073 42.059 0.023 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502