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 2eq5_1_A DATA FIRST_RESID 3 DATA SEQUENCE KYTIGLIRVI TLEDKEILNL HGRIIESAFP ELKVVSRCIE DQPKGIYNEE DATA SEQUENCE TEREAEPKII RLAKEFEREG VDAIIISCAA DPAVEKVRKL LSIPVIGAGS DATA SEQUENCE SVSALALAYG RRVGVLNLTE ETPKVIRSIL GNNLIAEDHP SGVSNTLDLL DATA SEQUENCE TDWGRREVIN AAKRLKEKGV EVIALGCTGM STIGIAPVLE EEVGIPVIDP DATA SEQUENCE VIASGAVALH ALKRR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.439 176.600 -0.268 0.000 0.988 3 K CA 0.000 56.181 56.287 -0.177 0.000 0.838 3 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 4 Y N 0.221 120.523 120.300 0.003 0.000 2.457 4 Y HA 0.391 4.941 4.550 0.000 0.000 0.333 4 Y C 0.325 176.219 175.900 -0.009 0.000 1.119 4 Y CA -0.381 57.714 58.100 -0.008 0.000 1.143 4 Y CB 2.197 40.645 38.460 -0.019 0.000 1.230 4 Y HN 0.325 nan 8.280 nan 0.000 0.469 5 T N 4.652 119.295 114.554 0.149 0.000 2.770 5 T HA 0.480 4.830 4.350 0.000 0.000 0.283 5 T C -0.619 174.090 174.700 0.016 0.000 0.988 5 T CA -0.477 61.664 62.100 0.067 0.000 0.957 5 T CB 0.204 69.102 68.868 0.051 0.000 0.930 5 T HN 0.205 nan 8.240 nan 0.000 0.443 6 I N 2.772 123.323 120.570 -0.032 0.000 2.412 6 I HA 0.448 4.618 4.170 0.000 0.000 0.296 6 I C 0.953 176.899 176.117 -0.285 0.000 0.987 6 I CA -0.875 60.349 61.300 -0.125 0.000 1.180 6 I CB 1.418 39.362 38.000 -0.092 0.000 1.340 6 I HN 0.715 nan 8.210 nan 0.000 0.455 7 G N 6.595 115.069 108.800 -0.544 0.000 2.356 7 G HA2 0.521 4.481 3.960 0.000 0.000 0.312 7 G HA3 0.521 4.481 3.960 0.000 0.000 0.312 7 G C -0.856 173.488 174.900 -0.926 0.000 1.096 7 G CA -0.340 43.921 45.100 -1.399 0.000 0.950 7 G HN 0.538 nan 8.290 nan 0.000 0.428 8 L N 3.505 124.407 121.223 -0.534 0.000 2.295 8 L HA 0.667 5.007 4.340 0.000 0.000 0.285 8 L C -0.468 176.421 176.870 0.033 0.000 1.035 8 L CA -0.919 53.824 54.840 -0.161 0.000 0.806 8 L CB 1.204 43.243 42.059 -0.034 0.000 1.214 8 L HN 0.358 nan 8.230 nan 0.000 0.426 9 I N 5.094 125.718 120.570 0.090 0.000 2.377 9 I HA 0.450 4.620 4.170 0.000 0.000 0.293 9 I C -0.404 175.772 176.117 0.099 0.000 0.987 9 I CA -0.828 60.569 61.300 0.162 0.000 1.185 9 I CB 1.279 39.387 38.000 0.180 0.000 1.341 9 I HN 0.489 nan 8.210 nan 0.000 0.455 10 R N 4.959 125.503 120.500 0.073 0.000 2.294 10 R HA 0.238 4.578 4.340 0.000 0.000 0.319 10 R C 0.485 176.806 176.300 0.036 0.000 0.984 10 R CA -0.523 55.590 56.100 0.023 0.000 0.861 10 R CB 1.671 31.950 30.300 -0.034 0.000 1.104 10 R HN 0.619 nan 8.270 nan 0.000 0.451 11 V N 0.926 120.864 119.914 0.039 0.000 3.563 11 V HA 0.336 4.456 4.120 0.000 0.000 0.299 11 V C 0.794 176.913 176.094 0.041 0.000 1.290 11 V CA 0.313 62.639 62.300 0.043 0.000 1.201 11 V CB -0.746 31.107 31.823 0.049 0.000 1.045 11 V HN 0.570 nan 8.190 nan 0.000 0.425 12 I N 0.285 120.871 120.570 0.026 0.000 2.582 12 I HA 0.498 4.668 4.170 0.000 0.000 0.292 12 I C -0.062 176.061 176.117 0.011 0.000 1.066 12 I CA -0.308 61.008 61.300 0.026 0.000 1.053 12 I CB 2.272 40.284 38.000 0.020 0.000 1.241 12 I HN 0.065 nan 8.210 nan 0.000 0.421 13 T N 7.974 122.538 114.554 0.016 0.000 2.799 13 T HA 0.409 4.759 4.350 0.000 0.000 0.296 13 T C -0.276 174.424 174.700 -0.000 0.000 0.947 13 T CA 0.051 62.156 62.100 0.008 0.000 1.141 13 T CB 0.035 68.910 68.868 0.012 0.000 0.891 13 T HN 0.300 nan 8.240 nan 0.000 0.533 14 L N 3.338 124.558 121.223 -0.005 0.000 2.385 14 L HA 0.427 4.767 4.340 0.000 0.000 0.273 14 L C 0.933 177.799 176.870 -0.005 0.000 0.990 14 L CA -0.853 53.981 54.840 -0.010 0.000 0.821 14 L CB 2.027 44.073 42.059 -0.022 0.000 1.279 14 L HN 0.464 nan 8.230 nan 0.000 0.412 15 E N 0.106 120.304 120.200 -0.004 0.000 2.102 15 E HA -0.017 4.333 4.350 0.000 0.000 0.190 15 E C 0.131 176.731 176.600 -0.001 0.000 0.971 15 E CA 0.519 56.918 56.400 -0.002 0.000 0.821 15 E CB 0.213 29.912 29.700 -0.001 0.000 0.777 15 E HN 0.511 nan 8.360 nan 0.000 0.460 16 D N 2.230 122.628 120.400 -0.003 0.000 2.342 16 D HA -0.062 4.578 4.640 0.000 0.000 0.260 16 D C 1.221 177.520 176.300 -0.001 0.000 1.278 16 D CA 0.125 54.124 54.000 -0.001 0.000 0.910 16 D CB 0.745 41.543 40.800 -0.002 0.000 1.079 16 D HN -0.060 nan 8.370 nan 0.000 0.496 17 K N 3.700 124.102 120.400 0.003 0.000 2.074 17 K HA -0.262 4.058 4.320 0.000 0.000 0.209 17 K C 1.354 177.958 176.600 0.007 0.000 1.048 17 K CA 1.436 57.727 56.287 0.007 0.000 0.926 17 K CB 0.114 32.621 32.500 0.010 0.000 0.713 17 K HN 0.393 nan 8.250 nan 0.000 0.444 18 E N 0.624 120.828 120.200 0.006 0.000 2.070 18 E HA -0.174 4.176 4.350 0.000 0.000 0.197 18 E C 2.031 178.633 176.600 0.004 0.000 1.004 18 E CA 1.983 58.387 56.400 0.008 0.000 0.805 18 E CB -0.099 29.605 29.700 0.007 0.000 0.744 18 E HN 0.389 nan 8.360 nan 0.000 0.451 19 I N 0.094 120.662 120.570 -0.003 0.000 2.142 19 I HA -0.242 3.928 4.170 0.000 0.000 0.240 19 I C 2.434 178.530 176.117 -0.035 0.000 1.078 19 I CA 0.677 61.968 61.300 -0.014 0.000 1.343 19 I CB -0.361 37.629 38.000 -0.017 0.000 1.046 19 I HN 0.212 nan 8.210 nan 0.000 0.405 20 L N 1.296 122.501 121.223 -0.030 0.000 2.089 20 L HA -0.248 4.092 4.340 0.000 0.000 0.213 20 L C 1.898 178.746 176.870 -0.038 0.000 1.079 20 L CA 2.013 56.828 54.840 -0.041 0.000 0.758 20 L CB -0.696 41.357 42.059 -0.010 0.000 0.891 20 L HN 0.273 nan 8.230 nan 0.000 0.433 21 N N -0.676 118.022 118.700 -0.004 0.000 2.398 21 N HA 0.020 4.760 4.740 0.000 0.000 0.188 21 N C 1.740 177.276 175.510 0.044 0.000 1.122 21 N CA 0.458 53.522 53.050 0.024 0.000 0.866 21 N CB 0.075 38.581 38.487 0.031 0.000 0.970 21 N HN 0.437 nan 8.380 nan 0.000 0.462 22 L N 0.261 121.505 121.223 0.035 0.000 2.081 22 L HA -0.221 4.119 4.340 0.000 0.000 0.212 22 L C 2.117 179.097 176.870 0.183 0.000 1.080 22 L CA 1.378 56.270 54.840 0.087 0.000 0.754 22 L CB -0.491 41.618 42.059 0.085 0.000 0.893 22 L HN 0.366 nan 8.230 nan 0.000 0.433 23 H N -1.258 117.823 119.070 0.018 0.000 2.326 23 H HA -0.098 4.458 4.556 0.000 0.000 0.301 23 H C 2.268 177.610 175.328 0.024 0.000 1.081 23 H CA 0.671 56.731 56.048 0.020 0.000 1.334 23 H CB -0.053 29.722 29.762 0.021 0.000 1.385 23 H HN 0.399 nan 8.280 nan 0.000 0.504 24 G N 0.652 109.548 108.800 0.160 0.000 2.422 24 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 24 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 24 G C 1.749 176.694 174.900 0.075 0.000 1.146 24 G CA 0.370 45.527 45.100 0.095 0.000 0.769 24 G HN 0.274 nan 8.290 nan 0.000 0.547 25 R N -0.222 120.319 120.500 0.069 0.000 2.081 25 R HA 0.088 4.428 4.340 0.000 0.000 0.235 25 R C 2.568 178.889 176.300 0.034 0.000 1.131 25 R CA 0.965 57.093 56.100 0.047 0.000 0.960 25 R CB -0.316 30.009 30.300 0.041 0.000 0.856 25 R HN 0.393 nan 8.270 nan 0.000 0.436 26 I N 0.232 120.826 120.570 0.039 0.000 2.226 26 I HA -0.297 3.873 4.170 0.000 0.000 0.245 26 I C 2.021 178.140 176.117 0.004 0.000 1.100 26 I CA 1.414 62.719 61.300 0.008 0.000 1.374 26 I CB -0.209 37.789 38.000 -0.003 0.000 1.057 26 I HN 0.158 nan 8.210 nan 0.000 0.413 27 I N 0.425 121.027 120.570 0.053 0.000 2.252 27 I HA -0.235 3.935 4.170 0.000 0.000 0.245 27 I C 2.415 178.607 176.117 0.126 0.000 1.102 27 I CA 1.342 62.718 61.300 0.127 0.000 1.385 27 I CB -0.398 37.690 38.000 0.147 0.000 1.064 27 I HN 0.208 nan 8.210 nan 0.000 0.414 28 E N 0.271 120.521 120.200 0.083 0.000 2.110 28 E HA -0.217 4.133 4.350 0.000 0.000 0.193 28 E C 2.258 178.874 176.600 0.026 0.000 0.988 28 E CA 1.499 57.943 56.400 0.073 0.000 0.804 28 E CB -0.149 29.584 29.700 0.055 0.000 0.745 28 E HN 0.358 nan 8.360 nan 0.000 0.458 29 S N 0.677 116.370 115.700 -0.011 0.000 2.351 29 S HA -0.205 4.266 4.470 0.000 0.000 0.220 29 S C 2.161 176.686 174.600 -0.125 0.000 1.035 29 S CA 1.415 59.585 58.200 -0.051 0.000 1.031 29 S CB -0.201 62.968 63.200 -0.053 0.000 0.928 29 S HN 0.329 nan 8.310 nan 0.000 0.433 30 A N 0.355 123.038 122.820 -0.229 0.000 1.877 30 A HA 0.171 4.491 4.320 0.000 0.000 0.216 30 A C 0.473 177.629 177.584 -0.713 0.000 1.186 30 A CA 0.935 52.642 52.037 -0.550 0.000 0.620 30 A CB -0.487 18.037 19.000 -0.794 0.000 0.822 30 A HN 0.551 nan 8.150 nan 0.000 0.443 31 F N -1.366 118.595 119.950 0.017 0.000 2.434 31 F HA 0.412 4.939 4.527 -0.000 0.000 0.367 31 F C -2.111 173.711 175.800 0.035 0.000 1.093 31 F CA -2.362 55.655 58.000 0.028 0.000 1.085 31 F CB 1.460 40.477 39.000 0.027 0.000 1.322 31 F HN -0.015 nan 8.300 nan 0.000 0.452 32 P HA -0.135 nan 4.420 nan 0.000 0.220 32 P C 1.153 178.523 177.300 0.118 0.000 1.148 32 P CA 1.334 64.495 63.100 0.101 0.000 0.803 32 P CB 0.277 32.014 31.700 0.062 0.000 0.782 33 E N -0.771 119.525 120.200 0.160 0.000 2.265 33 E HA -0.073 4.277 4.350 0.000 0.000 0.196 33 E C 0.384 177.099 176.600 0.191 0.000 0.996 33 E CA 0.460 56.956 56.400 0.161 0.000 0.832 33 E CB -0.245 29.594 29.700 0.232 0.000 0.756 33 E HN 0.323 nan 8.360 nan 0.000 0.491 34 L N 1.503 122.843 121.223 0.195 0.000 2.289 34 L HA 0.303 4.643 4.340 0.000 0.000 0.285 34 L C 0.101 177.041 176.870 0.115 0.000 1.049 34 L CA -0.457 54.485 54.840 0.170 0.000 0.804 34 L CB 1.085 43.233 42.059 0.149 0.000 1.195 34 L HN -0.159 nan 8.230 nan 0.000 0.428 35 K N 3.287 123.742 120.400 0.092 0.000 2.358 35 K HA 0.567 4.887 4.320 0.000 0.000 0.260 35 K C -1.524 175.103 176.600 0.045 0.000 0.956 35 K CA -0.530 55.793 56.287 0.062 0.000 0.834 35 K CB 1.843 34.372 32.500 0.048 0.000 1.102 35 K HN 0.398 nan 8.250 nan 0.000 0.431 36 V N 4.631 124.568 119.914 0.038 0.000 2.384 36 V HA 0.281 4.401 4.120 0.000 0.000 0.287 36 V C -0.377 175.727 176.094 0.017 0.000 1.020 36 V CA -0.958 61.349 62.300 0.012 0.000 0.850 36 V CB 1.578 33.416 31.823 0.024 0.000 0.987 36 V HN 0.516 nan 8.190 nan 0.000 0.436 37 V N 4.258 124.166 119.914 -0.008 0.000 2.350 37 V HA 0.398 4.518 4.120 0.000 0.000 0.276 37 V C 0.294 176.431 176.094 0.072 0.000 1.028 37 V CA -0.155 62.184 62.300 0.065 0.000 0.860 37 V CB 1.453 33.366 31.823 0.149 0.000 0.990 37 V HN 0.923 nan 8.190 nan 0.000 0.453 38 S N 5.569 121.339 115.700 0.117 0.000 2.462 38 S HA 0.794 5.264 4.470 0.000 0.000 0.294 38 S C -0.244 174.479 174.600 0.204 0.000 1.144 38 S CA -0.813 57.468 58.200 0.135 0.000 1.088 38 S CB 1.477 64.722 63.200 0.075 0.000 1.009 38 S HN 0.707 nan 8.310 nan 0.000 0.484 39 R N 0.627 121.292 120.500 0.274 0.000 2.604 39 R HA 0.559 4.899 4.340 0.000 0.000 0.281 39 R C -0.770 175.607 176.300 0.128 0.000 1.020 39 R CA -0.528 55.685 56.100 0.189 0.000 0.899 39 R CB 1.335 31.729 30.300 0.157 0.000 1.205 39 R HN 0.938 nan 8.270 nan 0.000 0.450 40 C N 2.627 121.961 119.300 0.057 0.000 2.407 40 C HA 0.778 5.238 4.460 0.000 0.000 0.366 40 C C 0.787 175.790 174.990 0.023 0.000 1.213 40 C CA -1.187 57.853 59.018 0.037 0.000 2.011 40 C CB 0.029 27.778 27.740 0.014 0.000 2.306 40 C HN 0.917 nan 8.230 nan 0.000 0.527 41 I N 0.440 121.024 120.570 0.023 0.000 2.713 41 I HA 0.586 4.756 4.170 0.000 0.000 0.300 41 I C 0.311 176.434 176.117 0.010 0.000 1.009 41 I CA -0.157 61.152 61.300 0.014 0.000 1.305 41 I CB 0.831 38.843 38.000 0.021 0.000 1.430 41 I HN 0.838 nan 8.210 nan 0.000 0.546 42 E N 2.335 122.537 120.200 0.004 0.000 2.254 42 E HA 0.194 4.544 4.350 0.000 0.000 0.258 42 E C -0.335 176.270 176.600 0.009 0.000 1.033 42 E CA -0.662 55.740 56.400 0.004 0.000 0.893 42 E CB 0.247 29.945 29.700 -0.004 0.000 1.204 42 E HN 0.773 nan 8.360 nan 0.000 0.425 43 D N -0.180 120.225 120.400 0.009 0.000 2.737 43 D HA -0.237 4.403 4.640 0.000 0.000 0.233 43 D C -0.462 175.851 176.300 0.023 0.000 1.155 43 D CA 1.301 55.309 54.000 0.013 0.000 0.667 43 D CB -0.925 39.881 40.800 0.009 0.000 1.060 43 D HN 0.576 nan 8.370 nan 0.000 0.427 44 Q N -1.183 118.634 119.800 0.029 0.000 3.966 44 Q HA 0.185 4.525 4.340 0.000 0.000 0.198 44 Q C -2.390 173.639 176.000 0.049 0.000 0.872 44 Q CA -1.009 54.822 55.803 0.047 0.000 0.767 44 Q CB 1.361 30.126 28.738 0.045 0.000 1.516 44 Q HN -0.107 nan 8.270 nan 0.000 0.434 45 P HA -0.075 nan 4.420 nan 0.000 0.225 45 P C 0.304 177.621 177.300 0.029 0.000 1.156 45 P CA 0.907 64.023 63.100 0.027 0.000 0.787 45 P CB 0.312 32.022 31.700 0.017 0.000 0.802 46 K N -1.011 119.424 120.400 0.058 0.000 2.404 46 K HA 0.229 4.549 4.320 0.000 0.000 0.194 46 K C 1.212 177.896 176.600 0.140 0.000 1.023 46 K CA 0.405 56.718 56.287 0.043 0.000 1.094 46 K CB -0.166 32.345 32.500 0.018 0.000 0.841 46 K HN 0.102 nan 8.250 nan 0.000 0.523 47 G N 2.258 111.147 108.800 0.148 0.000 2.575 47 G HA2 -0.310 3.650 3.960 0.000 0.000 0.267 47 G HA3 -0.310 3.650 3.960 0.000 0.000 0.267 47 G C -0.248 174.790 174.900 0.230 0.000 1.264 47 G CA -0.459 44.732 45.100 0.152 0.000 0.935 47 G HN 0.206 nan 8.290 nan 0.000 0.568 48 I N 1.448 122.125 120.570 0.177 0.000 2.330 48 I HA 0.463 4.633 4.170 0.000 0.000 0.289 48 I C 0.423 176.657 176.117 0.194 0.000 1.001 48 I CA -0.484 60.877 61.300 0.101 0.000 1.193 48 I CB 1.160 39.182 38.000 0.037 0.000 1.345 48 I HN 0.657 nan 8.210 nan 0.000 0.461 49 Y N 3.929 124.233 120.300 0.006 0.000 2.672 49 Y HA 0.423 4.973 4.550 0.000 0.000 0.252 49 Y C -0.126 175.774 175.900 0.001 0.000 1.132 49 Y CA -1.026 57.077 58.100 0.004 0.000 1.228 49 Y CB -0.465 37.997 38.460 0.004 0.000 1.310 49 Y HN 0.612 nan 8.280 nan 0.000 0.549 50 N N -0.280 118.280 118.700 -0.234 0.000 3.449 50 N HA 0.076 4.816 4.740 0.000 0.000 0.312 50 N C 0.470 175.889 175.510 -0.153 0.000 1.557 50 N CA -0.247 52.701 53.050 -0.170 0.000 0.864 50 N CB 0.102 38.467 38.487 -0.203 0.000 1.799 50 N HN 0.134 nan 8.380 nan 0.000 0.554 51 E N -0.561 119.571 120.200 -0.113 0.000 2.107 51 E HA -0.061 4.289 4.350 0.000 0.000 0.191 51 E C 0.857 177.398 176.600 -0.098 0.000 0.982 51 E CA 0.884 57.234 56.400 -0.083 0.000 0.809 51 E CB -0.098 29.568 29.700 -0.056 0.000 0.756 51 E HN 0.653 nan 8.360 nan 0.000 0.459 52 E N 0.793 120.916 120.200 -0.129 0.000 2.015 52 E HA -0.143 4.207 4.350 0.000 0.000 0.191 52 E C 2.306 178.824 176.600 -0.137 0.000 0.991 52 E CA 2.113 58.441 56.400 -0.119 0.000 0.802 52 E CB -0.039 29.588 29.700 -0.121 0.000 0.759 52 E HN 0.482 nan 8.360 nan 0.000 0.447 53 T N -0.088 114.325 114.554 -0.234 0.000 2.833 53 T HA -0.171 4.179 4.350 0.000 0.000 0.269 53 T C 1.727 176.357 174.700 -0.117 0.000 1.054 53 T CA 1.084 63.057 62.100 -0.210 0.000 1.135 53 T CB -0.080 68.545 68.868 -0.405 0.000 0.869 53 T HN 0.023 nan 8.240 nan 0.000 0.466 54 E N 1.991 122.123 120.200 -0.114 0.000 2.001 54 E HA -0.101 4.249 4.350 0.000 0.000 0.193 54 E C 2.505 179.080 176.600 -0.042 0.000 0.994 54 E CA 1.052 57.416 56.400 -0.060 0.000 0.815 54 E CB -0.314 29.354 29.700 -0.054 0.000 0.770 54 E HN 0.477 nan 8.360 nan 0.000 0.453 55 R N 0.447 120.920 120.500 -0.045 0.000 2.170 55 R HA -0.181 4.159 4.340 0.000 0.000 0.242 55 R C 2.411 178.694 176.300 -0.027 0.000 1.145 55 R CA 1.524 57.605 56.100 -0.031 0.000 0.984 55 R CB -0.270 30.011 30.300 -0.032 0.000 0.869 55 R HN 0.394 nan 8.270 nan 0.000 0.455 56 E N 0.383 120.562 120.200 -0.036 0.000 2.152 56 E HA -0.114 4.236 4.350 0.000 0.000 0.192 56 E C 1.649 178.240 176.600 -0.015 0.000 0.983 56 E CA 1.015 57.399 56.400 -0.027 0.000 0.818 56 E CB 0.065 29.744 29.700 -0.035 0.000 0.758 56 E HN 0.340 nan 8.360 nan 0.000 0.467 57 A N 0.878 123.690 122.820 -0.014 0.000 2.081 57 A HA -0.032 4.288 4.320 0.000 0.000 0.214 57 A C 1.819 179.406 177.584 0.004 0.000 1.158 57 A CA 0.413 52.449 52.037 -0.000 0.000 0.724 57 A CB -0.196 18.807 19.000 0.006 0.000 0.826 57 A HN 0.230 nan 8.150 nan 0.000 0.463 58 E N 0.361 120.561 120.200 -0.001 0.000 2.086 58 E HA -0.217 4.133 4.350 0.000 0.000 0.205 58 E C -0.507 176.097 176.600 0.007 0.000 1.027 58 E CA 1.983 58.385 56.400 0.004 0.000 0.830 58 E CB -1.271 28.428 29.700 -0.001 0.000 0.751 58 E HN 0.566 nan 8.360 nan 0.000 0.456 59 P HA -0.135 nan 4.420 nan 0.000 0.217 59 P C 1.073 178.375 177.300 0.004 0.000 1.151 59 P CA 1.439 64.541 63.100 0.002 0.000 0.828 59 P CB -0.058 31.641 31.700 -0.002 0.000 0.788 60 K N -0.246 120.157 120.400 0.004 0.000 2.057 60 K HA -0.028 4.292 4.320 0.000 0.000 0.206 60 K C 2.430 179.037 176.600 0.013 0.000 1.050 60 K CA 1.061 57.350 56.287 0.004 0.000 0.935 60 K CB -0.546 31.957 32.500 0.005 0.000 0.715 60 K HN 0.149 nan 8.250 nan 0.000 0.439 61 I N 1.387 121.971 120.570 0.023 0.000 2.127 61 I HA -0.308 3.862 4.170 0.000 0.000 0.241 61 I C 2.380 178.524 176.117 0.045 0.000 1.075 61 I CA 1.444 62.769 61.300 0.042 0.000 1.334 61 I CB -0.328 37.696 38.000 0.040 0.000 1.040 61 I HN 0.122 nan 8.210 nan 0.000 0.405 62 I N 0.240 120.828 120.570 0.031 0.000 2.264 62 I HA -0.327 3.843 4.170 0.000 0.000 0.248 62 I C 2.773 178.904 176.117 0.023 0.000 1.111 62 I CA 1.354 62.671 61.300 0.029 0.000 1.382 62 I CB -0.384 37.627 38.000 0.018 0.000 1.060 62 I HN 0.218 nan 8.210 nan 0.000 0.418 63 R N 0.872 121.378 120.500 0.009 0.000 2.090 63 R HA -0.105 4.235 4.340 0.000 0.000 0.228 63 R C 2.329 178.612 176.300 -0.027 0.000 1.110 63 R CA 1.129 57.224 56.100 -0.009 0.000 0.973 63 R CB -0.042 30.248 30.300 -0.018 0.000 0.869 63 R HN 0.297 nan 8.270 nan 0.000 0.440 64 L N -0.104 121.105 121.223 -0.024 0.000 2.044 64 L HA -0.065 4.275 4.340 0.000 0.000 0.205 64 L C 2.552 179.431 176.870 0.016 0.000 1.075 64 L CA 1.184 55.975 54.840 -0.082 0.000 0.747 64 L CB -0.421 41.617 42.059 -0.035 0.000 0.903 64 L HN 0.308 nan 8.230 nan 0.000 0.435 65 A N -0.118 122.789 122.820 0.145 0.000 1.917 65 A HA -0.304 4.016 4.320 0.000 0.000 0.219 65 A C 2.340 180.026 177.584 0.170 0.000 1.182 65 A CA 2.202 54.376 52.037 0.229 0.000 0.633 65 A CB -0.489 18.591 19.000 0.134 0.000 0.819 65 A HN 0.340 nan 8.150 nan 0.000 0.448 66 K N -0.562 119.885 120.400 0.079 0.000 2.057 66 K HA -0.202 4.118 4.320 0.000 0.000 0.206 66 K C 2.045 178.667 176.600 0.037 0.000 1.050 66 K CA 1.664 57.981 56.287 0.051 0.000 0.935 66 K CB -0.099 32.413 32.500 0.021 0.000 0.715 66 K HN 0.481 nan 8.250 nan 0.000 0.439 67 E N -0.195 119.993 120.200 -0.020 0.000 2.204 67 E HA -0.153 4.197 4.350 0.000 0.000 0.194 67 E C 1.441 178.015 176.600 -0.042 0.000 0.989 67 E CA 1.183 57.536 56.400 -0.078 0.000 0.824 67 E CB -0.173 29.416 29.700 -0.186 0.000 0.756 67 E HN 0.253 nan 8.360 nan 0.000 0.477 68 F N 1.008 120.964 119.950 0.010 0.000 2.259 68 F HA 0.082 4.609 4.527 0.000 0.000 0.298 68 F C 2.297 178.105 175.800 0.013 0.000 1.088 68 F CA 1.324 59.331 58.000 0.013 0.000 1.358 68 F CB -0.264 38.745 39.000 0.014 0.000 1.040 68 F HN 0.177 nan 8.300 nan 0.000 0.505 69 E N 0.137 120.458 120.200 0.202 0.000 2.107 69 E HA -0.159 4.191 4.350 0.000 0.000 0.191 69 E C 2.218 178.867 176.600 0.082 0.000 0.982 69 E CA 0.704 57.173 56.400 0.115 0.000 0.809 69 E CB 0.066 29.815 29.700 0.081 0.000 0.756 69 E HN 0.308 nan 8.360 nan 0.000 0.459 70 R N 0.282 120.822 120.500 0.066 0.000 2.189 70 R HA -0.062 4.278 4.340 0.000 0.000 0.223 70 R C 1.681 178.009 176.300 0.047 0.000 1.092 70 R CA 1.106 57.231 56.100 0.042 0.000 0.989 70 R CB 0.047 30.360 30.300 0.022 0.000 0.876 70 R HN 0.223 nan 8.270 nan 0.000 0.457 71 E N -0.700 119.543 120.200 0.071 0.000 2.489 71 E HA 0.077 4.427 4.350 0.000 0.000 0.193 71 E C 0.683 177.332 176.600 0.081 0.000 1.057 71 E CA 0.387 56.832 56.400 0.076 0.000 0.866 71 E CB 0.748 30.508 29.700 0.101 0.000 0.916 71 E HN 0.489 nan 8.360 nan 0.000 0.500 72 G N 1.743 110.591 108.800 0.081 0.000 2.144 72 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 72 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 72 G C 0.495 175.437 174.900 0.070 0.000 0.988 72 G CA 0.138 45.278 45.100 0.067 0.000 0.659 72 G HN 0.282 nan 8.290 nan 0.000 0.522 73 V N -1.642 118.324 119.914 0.087 0.000 2.763 73 V HA 0.407 4.527 4.120 0.000 0.000 0.306 73 V C 1.200 177.314 176.094 0.033 0.000 1.059 73 V CA 0.697 63.026 62.300 0.048 0.000 1.138 73 V CB 1.028 32.847 31.823 -0.007 0.000 0.940 73 V HN 0.127 nan 8.190 nan 0.000 0.489 74 D N 2.920 123.340 120.400 0.033 0.000 2.277 74 D HA 0.310 4.950 4.640 0.000 0.000 0.208 74 D C 0.693 176.978 176.300 -0.025 0.000 0.962 74 D CA 1.734 55.754 54.000 0.032 0.000 0.865 74 D CB 0.716 41.574 40.800 0.097 0.000 0.939 74 D HN 1.015 nan 8.370 nan 0.000 0.510 75 A N -0.098 122.691 122.820 -0.052 0.000 2.601 75 A HA 0.530 4.850 4.320 0.000 0.000 0.291 75 A C -1.590 175.929 177.584 -0.107 0.000 1.075 75 A CA -0.640 51.351 52.037 -0.076 0.000 0.671 75 A CB 1.232 20.171 19.000 -0.101 0.000 1.277 75 A HN -0.086 nan 8.150 nan 0.000 0.417 76 I N 0.472 120.988 120.570 -0.089 0.000 2.603 76 I HA 0.573 4.743 4.170 0.000 0.000 0.300 76 I C -0.574 175.494 176.117 -0.082 0.000 1.017 76 I CA -0.643 60.594 61.300 -0.106 0.000 1.098 76 I CB 1.468 39.448 38.000 -0.034 0.000 1.279 76 I HN 0.545 nan 8.210 nan 0.000 0.437 77 I N 5.818 126.337 120.570 -0.085 0.000 2.497 77 I HA 0.346 4.516 4.170 0.000 0.000 0.284 77 I C -0.435 175.678 176.117 -0.006 0.000 1.060 77 I CA -0.360 60.915 61.300 -0.041 0.000 1.071 77 I CB 2.165 40.141 38.000 -0.040 0.000 1.216 77 I HN 0.322 nan 8.210 nan 0.000 0.442 78 I N 4.817 125.397 120.570 0.015 0.000 2.294 78 I HA 0.061 4.231 4.170 0.000 0.000 0.295 78 I C 1.040 177.189 176.117 0.054 0.000 1.098 78 I CA 0.249 61.574 61.300 0.041 0.000 1.277 78 I CB 1.139 39.161 38.000 0.038 0.000 1.434 78 I HN 0.509 nan 8.210 nan 0.000 0.498 79 S N 6.025 121.777 115.700 0.087 0.000 4.085 79 S HA 0.130 4.600 4.470 0.000 0.000 0.189 79 S C -0.438 174.247 174.600 0.141 0.000 1.392 79 S CA -0.313 57.971 58.200 0.140 0.000 0.972 79 S CB -0.569 62.803 63.200 0.286 0.000 1.482 79 S HN 0.715 nan 8.310 nan 0.000 0.446 80 C N 1.641 120.992 119.300 0.085 0.000 2.891 80 C HA 0.703 5.163 4.460 0.000 0.000 0.342 80 C C 1.330 176.348 174.990 0.046 0.000 1.126 80 C CA -0.372 58.691 59.018 0.074 0.000 1.322 80 C CB 0.730 28.508 27.740 0.064 0.000 1.763 80 C HN 0.627 nan 8.230 nan 0.000 0.491 81 A N 2.988 125.832 122.820 0.040 0.000 2.121 81 A HA 0.204 4.524 4.320 0.000 0.000 0.218 81 A C 1.917 179.513 177.584 0.020 0.000 1.154 81 A CA 1.862 53.913 52.037 0.024 0.000 0.679 81 A CB -0.318 18.694 19.000 0.020 0.000 0.795 81 A HN 1.635 nan 8.150 nan 0.000 0.458 82 A N -1.145 121.690 122.820 0.024 0.000 2.238 82 A HA 0.288 4.608 4.320 0.000 0.000 0.208 82 A C 0.527 178.120 177.584 0.015 0.000 1.177 82 A CA 0.751 52.799 52.037 0.018 0.000 0.804 82 A CB -0.329 18.682 19.000 0.018 0.000 0.823 82 A HN 0.401 nan 8.150 nan 0.000 0.482 83 D N -0.744 119.667 120.400 0.019 0.000 2.689 83 D HA -0.104 4.536 4.640 0.000 0.000 0.237 83 D C -2.409 173.901 176.300 0.016 0.000 1.148 83 D CA 1.172 55.182 54.000 0.016 0.000 0.656 83 D CB -0.973 39.833 40.800 0.011 0.000 1.050 83 D HN 0.426 nan 8.370 nan 0.000 0.426 84 P HA 0.200 nan 4.420 nan 0.000 0.264 84 P C 0.598 177.908 177.300 0.018 0.000 1.236 84 P CA 0.976 64.086 63.100 0.016 0.000 0.811 84 P CB 1.159 32.871 31.700 0.019 0.000 0.840 85 A N 2.586 125.414 122.820 0.012 0.000 3.021 85 A HA -0.202 4.118 4.320 0.000 0.000 0.257 85 A C 1.381 178.975 177.584 0.016 0.000 1.277 85 A CA 1.047 53.092 52.037 0.014 0.000 1.012 85 A CB -2.509 16.501 19.000 0.017 0.000 1.147 85 A HN 0.318 nan 8.150 nan 0.000 0.861 86 V N -0.417 119.506 119.914 0.015 0.000 2.343 86 V HA -0.281 3.839 4.120 0.000 0.000 0.247 86 V C 2.321 178.421 176.094 0.010 0.000 1.051 86 V CA 2.711 65.019 62.300 0.013 0.000 1.036 86 V CB -0.568 31.262 31.823 0.011 0.000 0.654 86 V HN 0.751 nan 8.190 nan 0.000 0.451 87 E N -0.085 120.119 120.200 0.007 0.000 2.051 87 E HA -0.225 4.125 4.350 0.000 0.000 0.192 87 E C 2.336 178.939 176.600 0.006 0.000 0.991 87 E CA 1.295 57.699 56.400 0.005 0.000 0.799 87 E CB -0.155 29.548 29.700 0.004 0.000 0.748 87 E HN 0.568 nan 8.360 nan 0.000 0.449 88 K N 0.423 120.828 120.400 0.007 0.000 2.009 88 K HA -0.146 4.174 4.320 0.000 0.000 0.210 88 K C 2.229 178.835 176.600 0.011 0.000 1.049 88 K CA 1.402 57.694 56.287 0.008 0.000 0.929 88 K CB -0.279 32.225 32.500 0.008 0.000 0.714 88 K HN -0.013 nan 8.250 nan 0.000 0.440 89 V N 1.535 121.458 119.914 0.015 0.000 2.332 89 V HA -0.270 3.850 4.120 0.000 0.000 0.248 89 V C 2.288 178.392 176.094 0.016 0.000 1.055 89 V CA 1.699 64.011 62.300 0.020 0.000 1.038 89 V CB -0.544 31.296 31.823 0.028 0.000 0.651 89 V HN 0.293 nan 8.190 nan 0.000 0.450 90 R N 0.008 120.514 120.500 0.011 0.000 2.083 90 R HA -0.183 4.157 4.340 0.000 0.000 0.237 90 R C 2.411 178.715 176.300 0.006 0.000 1.137 90 R CA 1.631 57.735 56.100 0.006 0.000 0.951 90 R CB -0.339 29.963 30.300 0.003 0.000 0.851 90 R HN 0.487 nan 8.270 nan 0.000 0.434 91 K N 0.331 120.734 120.400 0.006 0.000 2.211 91 K HA -0.126 4.194 4.320 0.000 0.000 0.204 91 K C 1.904 178.508 176.600 0.007 0.000 1.047 91 K CA 1.058 57.348 56.287 0.005 0.000 0.935 91 K CB 0.003 32.506 32.500 0.005 0.000 0.728 91 K HN 0.215 nan 8.250 nan 0.000 0.452 92 L N 0.320 121.549 121.223 0.010 0.000 2.298 92 L HA 0.095 4.435 4.340 0.000 0.000 0.209 92 L C 0.954 177.833 176.870 0.014 0.000 1.084 92 L CA 0.145 54.992 54.840 0.012 0.000 0.816 92 L CB -0.006 42.061 42.059 0.015 0.000 0.967 92 L HN 0.026 nan 8.230 nan 0.000 0.460 93 L N -1.397 119.835 121.223 0.015 0.000 2.358 93 L HA 0.302 4.642 4.340 0.000 0.000 0.268 93 L C 0.640 177.516 176.870 0.010 0.000 1.032 93 L CA -0.284 54.567 54.840 0.017 0.000 0.805 93 L CB 1.539 43.613 42.059 0.025 0.000 1.253 93 L HN -0.197 nan 8.230 nan 0.000 0.452 94 S N 1.249 116.955 115.700 0.010 0.000 2.574 94 S HA 0.388 4.858 4.470 0.000 0.000 0.242 94 S C -0.031 174.569 174.600 -0.000 0.000 0.982 94 S CA -0.387 57.816 58.200 0.004 0.000 0.977 94 S CB -0.378 62.826 63.200 0.006 0.000 0.814 94 S HN 0.437 nan 8.310 nan 0.000 0.464 95 I N -2.246 118.323 120.570 -0.001 0.000 3.042 95 I HA 0.667 4.837 4.170 0.000 0.000 0.310 95 I C -3.152 172.952 176.117 -0.021 0.000 1.117 95 I CA -3.256 58.037 61.300 -0.012 0.000 1.003 95 I CB 0.969 38.966 38.000 -0.005 0.000 1.228 95 I HN -0.290 nan 8.210 nan 0.000 0.443 96 P HA 0.185 nan 4.420 nan 0.000 0.268 96 P C -0.939 176.339 177.300 -0.036 0.000 1.205 96 P CA -0.120 62.953 63.100 -0.045 0.000 0.771 96 P CB 0.792 32.449 31.700 -0.072 0.000 0.858 97 V N 5.177 125.076 119.914 -0.025 0.000 2.349 97 V HA 0.247 4.367 4.120 0.000 0.000 0.284 97 V C 0.118 176.201 176.094 -0.018 0.000 1.014 97 V CA -0.480 61.809 62.300 -0.017 0.000 0.826 97 V CB 0.863 32.684 31.823 -0.002 0.000 1.009 97 V HN 0.363 nan 8.190 nan 0.000 0.431 98 I N 3.808 124.362 120.570 -0.027 0.000 2.440 98 I HA 0.678 4.848 4.170 0.000 0.000 0.294 98 I C 0.946 177.057 176.117 -0.011 0.000 0.995 98 I CA 0.321 61.607 61.300 -0.024 0.000 1.306 98 I CB 1.485 39.460 38.000 -0.040 0.000 1.407 98 I HN 0.628 nan 8.210 nan 0.000 0.501 99 G N 3.205 112.001 108.800 -0.006 0.000 2.530 99 G HA2 0.566 4.526 3.960 0.000 0.000 0.316 99 G HA3 0.566 4.526 3.960 0.000 0.000 0.316 99 G C 0.493 175.394 174.900 0.002 0.000 1.298 99 G CA -0.160 44.942 45.100 0.003 0.000 0.948 99 G HN 0.807 nan 8.290 nan 0.000 0.486 100 A N 1.922 124.747 122.820 0.007 0.000 1.940 100 A HA 0.065 4.385 4.320 0.000 0.000 0.219 100 A C 2.533 180.117 177.584 0.000 0.000 1.176 100 A CA 2.494 54.531 52.037 0.001 0.000 0.631 100 A CB -0.738 18.265 19.000 0.006 0.000 0.814 100 A HN 1.041 nan 8.150 nan 0.000 0.446 101 G N -0.158 108.646 108.800 0.007 0.000 2.404 101 G HA2 -0.160 3.800 3.960 0.000 0.000 0.215 101 G HA3 -0.160 3.800 3.960 0.000 0.000 0.215 101 G C 1.926 176.828 174.900 0.004 0.000 1.174 101 G CA 1.641 46.745 45.100 0.006 0.000 0.780 101 G HN 0.800 nan 8.290 nan 0.000 0.537 102 S N 0.296 115.998 115.700 0.003 0.000 2.436 102 S HA 0.028 4.498 4.470 0.000 0.000 0.228 102 S C 2.391 176.992 174.600 0.001 0.000 1.014 102 S CA 1.324 59.526 58.200 0.002 0.000 0.950 102 S CB -0.039 63.163 63.200 0.002 0.000 0.784 102 S HN 0.210 nan 8.310 nan 0.000 0.504 103 S N 1.266 116.965 115.700 -0.001 0.000 2.355 103 S HA 0.007 4.477 4.470 0.000 0.000 0.222 103 S C 1.937 176.539 174.600 0.003 0.000 1.031 103 S CA 1.036 59.235 58.200 -0.002 0.000 0.993 103 S CB -0.596 62.600 63.200 -0.007 0.000 0.859 103 S HN 0.384 nan 8.310 nan 0.000 0.453 104 V N 2.229 122.142 119.914 -0.002 0.000 2.427 104 V HA -0.134 3.986 4.120 0.000 0.000 0.248 104 V C 2.519 178.613 176.094 0.000 0.000 1.051 104 V CA 2.200 64.497 62.300 -0.006 0.000 1.048 104 V CB -0.590 31.223 31.823 -0.016 0.000 0.666 104 V HN 0.695 nan 8.190 nan 0.000 0.456 105 S N 0.252 115.954 115.700 0.004 0.000 2.395 105 S HA 0.006 4.476 4.470 0.000 0.000 0.225 105 S C 2.106 176.716 174.600 0.017 0.000 1.027 105 S CA 1.142 59.347 58.200 0.009 0.000 0.965 105 S CB -0.445 62.758 63.200 0.007 0.000 0.812 105 S HN 0.714 nan 8.310 nan 0.000 0.482 106 A N 1.799 124.628 122.820 0.014 0.000 1.873 106 A HA 0.156 4.476 4.320 0.000 0.000 0.215 106 A C 2.186 179.790 177.584 0.033 0.000 1.186 106 A CA 1.363 53.408 52.037 0.014 0.000 0.616 106 A CB -0.890 18.111 19.000 0.001 0.000 0.823 106 A HN 0.459 nan 8.150 nan 0.000 0.442 107 L N -0.384 120.869 121.223 0.050 0.000 2.201 107 L HA -0.042 4.298 4.340 0.000 0.000 0.212 107 L C 2.842 179.843 176.870 0.218 0.000 1.105 107 L CA 1.513 56.424 54.840 0.118 0.000 0.775 107 L CB -0.955 41.174 42.059 0.117 0.000 0.913 107 L HN 0.411 nan 8.230 nan 0.000 0.440 108 A N -0.909 121.980 122.820 0.115 0.000 1.933 108 A HA -0.160 4.160 4.320 0.000 0.000 0.218 108 A C 2.257 179.937 177.584 0.159 0.000 1.175 108 A CA 1.403 53.504 52.037 0.106 0.000 0.628 108 A CB -0.667 18.349 19.000 0.027 0.000 0.814 108 A HN 0.391 nan 8.150 nan 0.000 0.444 109 L N -0.855 120.426 121.223 0.098 0.000 2.265 109 L HA -0.159 4.181 4.340 0.000 0.000 0.215 109 L C 2.800 179.703 176.870 0.055 0.000 1.117 109 L CA 0.783 55.661 54.840 0.064 0.000 0.782 109 L CB -0.356 41.721 42.059 0.029 0.000 0.914 109 L HN 0.447 nan 8.230 nan 0.000 0.441 110 A N -1.545 121.315 122.820 0.067 0.000 2.167 110 A HA -0.106 4.214 4.320 0.000 0.000 0.214 110 A C 1.634 179.116 177.584 -0.170 0.000 1.151 110 A CA 0.859 52.860 52.037 -0.060 0.000 0.735 110 A CB -0.325 18.611 19.000 -0.107 0.000 0.802 110 A HN 0.392 nan 8.150 nan 0.000 0.467 111 Y N -0.988 119.304 120.300 -0.015 0.000 2.558 111 Y HA 0.412 4.962 4.550 0.000 0.000 0.273 111 Y C 1.342 177.237 175.900 -0.009 0.000 1.100 111 Y CA 0.339 58.432 58.100 -0.011 0.000 1.276 111 Y CB 0.540 38.995 38.460 -0.008 0.000 1.196 111 Y HN 0.307 nan 8.280 nan 0.000 0.527 112 G N -0.839 108.046 108.800 0.143 0.000 2.702 112 G HA2 0.323 4.283 3.960 0.000 0.000 0.296 112 G HA3 0.323 4.283 3.960 0.000 0.000 0.296 112 G C -0.318 174.613 174.900 0.051 0.000 1.463 112 G CA -0.745 44.401 45.100 0.076 0.000 0.890 112 G HN -0.090 nan 8.290 nan 0.000 0.534 113 R N -0.287 120.231 120.500 0.030 0.000 2.210 113 R HA 0.090 4.430 4.340 0.000 0.000 0.203 113 R C 0.669 176.981 176.300 0.019 0.000 1.010 113 R CA 0.306 56.419 56.100 0.021 0.000 1.008 113 R CB 0.221 30.528 30.300 0.012 0.000 0.923 113 R HN 0.291 nan 8.270 nan 0.000 0.469 114 R N 1.756 122.268 120.500 0.020 0.000 2.408 114 R HA 0.209 4.549 4.340 0.000 0.000 0.308 114 R C -0.859 175.452 176.300 0.018 0.000 1.210 114 R CA -0.129 55.980 56.100 0.016 0.000 1.115 114 R CB 1.116 31.424 30.300 0.013 0.000 1.127 114 R HN -0.118 nan 8.270 nan 0.000 0.523 115 V N 1.870 121.793 119.914 0.016 0.000 2.427 115 V HA 0.498 4.618 4.120 0.000 0.000 0.286 115 V C 0.813 176.912 176.094 0.009 0.000 1.034 115 V CA -0.754 61.554 62.300 0.014 0.000 0.893 115 V CB 1.756 33.588 31.823 0.016 0.000 0.982 115 V HN 0.811 nan 8.190 nan 0.000 0.452 116 G N 2.840 111.643 108.800 0.005 0.000 2.420 116 G HA2 0.636 4.596 3.960 0.000 0.000 0.331 116 G HA3 0.636 4.596 3.960 0.000 0.000 0.331 116 G C -1.246 173.656 174.900 0.003 0.000 1.168 116 G CA -0.518 44.585 45.100 0.005 0.000 0.936 116 G HN 0.541 nan 8.290 nan 0.000 0.479 117 V N 2.104 122.023 119.914 0.009 0.000 2.495 117 V HA 0.475 4.595 4.120 0.000 0.000 0.298 117 V C -0.225 175.880 176.094 0.018 0.000 1.031 117 V CA -0.759 61.547 62.300 0.010 0.000 0.871 117 V CB 1.716 33.547 31.823 0.013 0.000 0.988 117 V HN 0.649 nan 8.190 nan 0.000 0.432 118 L N 5.444 126.675 121.223 0.013 0.000 2.316 118 L HA 0.554 4.894 4.340 0.000 0.000 0.280 118 L C -0.182 176.707 176.870 0.031 0.000 1.006 118 L CA -0.144 54.710 54.840 0.024 0.000 0.836 118 L CB 1.005 43.066 42.059 0.004 0.000 1.221 118 L HN 0.750 nan 8.230 nan 0.000 0.418 119 N N 2.673 121.408 118.700 0.059 0.000 2.530 119 N HA 0.345 5.085 4.740 0.000 0.000 0.283 119 N C 0.274 175.827 175.510 0.072 0.000 1.238 119 N CA -0.838 52.242 53.050 0.049 0.000 0.971 119 N CB 1.549 40.055 38.487 0.032 0.000 1.195 119 N HN 0.490 nan 8.380 nan 0.000 0.583 120 L N -0.998 120.251 121.223 0.045 0.000 2.276 120 L HA 0.234 4.574 4.340 0.000 0.000 0.194 120 L C 1.613 178.512 176.870 0.049 0.000 1.099 120 L CA 1.630 56.500 54.840 0.050 0.000 0.800 120 L CB -0.338 41.735 42.059 0.024 0.000 0.994 120 L HN 0.713 nan 8.230 nan 0.000 0.475 121 T N -2.357 112.190 114.554 -0.013 0.000 3.177 121 T HA 0.217 4.567 4.350 0.000 0.000 0.262 121 T C 0.222 174.852 174.700 -0.117 0.000 0.959 121 T CA -0.293 61.761 62.100 -0.077 0.000 0.996 121 T CB -0.212 68.644 68.868 -0.020 0.000 1.185 121 T HN 0.249 nan 8.240 nan 0.000 0.486 122 E N 2.959 123.130 120.200 -0.048 0.000 2.418 122 E HA 0.209 4.559 4.350 0.000 0.000 0.261 122 E C 0.474 177.041 176.600 -0.055 0.000 1.070 122 E CA -0.118 56.262 56.400 -0.033 0.000 0.931 122 E CB 0.623 30.327 29.700 0.006 0.000 0.954 122 E HN 0.663 nan 8.360 nan 0.000 0.439 123 E N 1.339 121.512 120.200 -0.044 0.000 2.585 123 E HA 0.058 4.408 4.350 0.000 0.000 0.256 123 E C -0.516 176.076 176.600 -0.012 0.000 1.383 123 E CA -0.451 55.928 56.400 -0.036 0.000 1.029 123 E CB 0.239 29.925 29.700 -0.022 0.000 1.044 123 E HN 0.190 nan 8.360 nan 0.000 0.595 124 T N 2.560 117.114 114.554 -0.001 0.000 2.834 124 T HA 0.171 4.521 4.350 0.000 0.000 0.298 124 T C -2.246 172.457 174.700 0.005 0.000 0.966 124 T CA -0.872 61.231 62.100 0.006 0.000 1.141 124 T CB 0.718 69.592 68.868 0.011 0.000 0.905 124 T HN 0.336 nan 8.240 nan 0.000 0.535 125 P HA 0.024 nan 4.420 nan 0.000 0.266 125 P C 0.955 178.258 177.300 0.005 0.000 1.195 125 P CA -0.397 62.707 63.100 0.007 0.000 0.768 125 P CB 0.582 32.288 31.700 0.010 0.000 0.838 126 K N 2.807 123.209 120.400 0.004 0.000 2.209 126 K HA -0.091 4.229 4.320 0.000 0.000 0.204 126 K C 1.671 178.274 176.600 0.004 0.000 1.048 126 K CA 1.263 57.552 56.287 0.003 0.000 0.940 126 K CB -1.628 30.873 32.500 0.001 0.000 0.729 126 K HN 0.290 nan 8.250 nan 0.000 0.451 127 V N 1.641 121.558 119.914 0.004 0.000 2.427 127 V HA -0.142 3.978 4.120 0.000 0.000 0.248 127 V C 2.180 178.277 176.094 0.005 0.000 1.051 127 V CA 1.080 63.383 62.300 0.005 0.000 1.048 127 V CB -0.200 31.627 31.823 0.006 0.000 0.666 127 V HN 0.265 nan 8.190 nan 0.000 0.456 128 I N -0.553 120.020 120.570 0.006 0.000 2.353 128 I HA -0.128 4.042 4.170 0.000 0.000 0.248 128 I C 2.747 178.868 176.117 0.006 0.000 1.119 128 I CA 1.241 62.545 61.300 0.006 0.000 1.417 128 I CB -0.418 37.585 38.000 0.006 0.000 1.078 128 I HN 0.204 nan 8.210 nan 0.000 0.421 129 R N 0.372 120.876 120.500 0.006 0.000 2.092 129 R HA -0.087 4.253 4.340 0.000 0.000 0.231 129 R C 2.517 178.820 176.300 0.005 0.000 1.119 129 R CA 1.527 57.630 56.100 0.006 0.000 0.970 129 R CB -0.288 30.015 30.300 0.006 0.000 0.864 129 R HN 0.283 nan 8.270 nan 0.000 0.440 130 S N 1.164 116.866 115.700 0.004 0.000 2.348 130 S HA -0.108 4.362 4.470 0.000 0.000 0.221 130 S C 2.019 176.622 174.600 0.004 0.000 1.033 130 S CA 1.142 59.344 58.200 0.004 0.000 1.010 130 S CB -0.188 63.014 63.200 0.003 0.000 0.891 130 S HN 0.218 nan 8.310 nan 0.000 0.442 131 I N 1.401 121.974 120.570 0.004 0.000 2.252 131 I HA -0.146 4.024 4.170 0.000 0.000 0.245 131 I C 1.950 178.070 176.117 0.005 0.000 1.102 131 I CA 1.127 62.430 61.300 0.004 0.000 1.385 131 I CB -0.393 37.610 38.000 0.005 0.000 1.064 131 I HN 0.221 nan 8.210 nan 0.000 0.414 132 L N 0.334 121.561 121.223 0.007 0.000 2.291 132 L HA 0.036 4.376 4.340 0.000 0.000 0.214 132 L C 1.694 178.568 176.870 0.007 0.000 1.120 132 L CA 0.581 55.426 54.840 0.008 0.000 0.799 132 L CB -1.250 40.814 42.059 0.009 0.000 0.925 132 L HN 0.494 nan 8.230 nan 0.000 0.446 133 G N 1.911 110.714 108.800 0.006 0.000 2.594 133 G HA2 -0.433 3.527 3.960 0.000 0.000 0.297 133 G HA3 -0.433 3.527 3.960 0.000 0.000 0.297 133 G C 0.328 175.232 174.900 0.006 0.000 1.273 133 G CA 0.706 45.809 45.100 0.005 0.000 0.974 133 G HN 0.613 nan 8.290 nan 0.000 0.552 134 N N 1.353 120.056 118.700 0.005 0.000 2.421 134 N HA 0.112 4.852 4.740 0.000 0.000 0.201 134 N C 1.069 176.583 175.510 0.007 0.000 1.198 134 N CA 0.879 53.932 53.050 0.006 0.000 0.838 134 N CB 0.099 38.589 38.487 0.005 0.000 1.011 134 N HN 0.401 nan 8.380 nan 0.000 0.463 135 N N 0.085 118.790 118.700 0.008 0.000 2.412 135 N HA 0.022 4.762 4.740 0.000 0.000 0.184 135 N C -0.336 175.181 175.510 0.010 0.000 1.101 135 N CA 0.009 53.065 53.050 0.009 0.000 0.881 135 N CB 0.201 38.694 38.487 0.010 0.000 0.969 135 N HN 0.300 nan 8.380 nan 0.000 0.459 136 L N 2.346 123.575 121.223 0.010 0.000 2.363 136 L HA 0.175 4.515 4.340 0.000 0.000 0.286 136 L C 0.984 177.861 176.870 0.010 0.000 1.106 136 L CA 0.089 54.935 54.840 0.010 0.000 0.859 136 L CB -0.052 42.014 42.059 0.010 0.000 1.223 136 L HN -0.118 nan 8.230 nan 0.000 0.446 137 I N 3.676 124.253 120.570 0.010 0.000 2.233 137 I HA 0.139 4.309 4.170 0.000 0.000 0.243 137 I C 1.114 177.238 176.117 0.011 0.000 1.093 137 I CA 1.151 62.457 61.300 0.010 0.000 1.380 137 I CB -1.424 36.582 38.000 0.009 0.000 1.067 137 I HN 0.710 nan 8.210 nan 0.000 0.413 138 A N 0.464 123.292 122.820 0.012 0.000 2.599 138 A HA 0.663 4.983 4.320 0.000 0.000 0.290 138 A C -1.053 176.543 177.584 0.020 0.000 1.101 138 A CA -0.603 51.443 52.037 0.016 0.000 0.674 138 A CB 1.547 20.556 19.000 0.014 0.000 1.277 138 A HN 0.263 nan 8.150 nan 0.000 0.419 139 E N 0.726 120.944 120.200 0.030 0.000 2.356 139 E HA 0.724 5.074 4.350 0.000 0.000 0.275 139 E C -1.836 174.803 176.600 0.064 0.000 0.904 139 E CA -0.780 55.645 56.400 0.042 0.000 0.757 139 E CB 2.707 32.433 29.700 0.043 0.000 1.232 139 E HN 0.482 nan 8.360 nan 0.000 0.442 140 D N 0.118 120.565 120.400 0.079 0.000 2.643 140 D HA 0.319 4.959 4.640 0.000 0.000 0.283 140 D C -1.421 174.969 176.300 0.150 0.000 1.242 140 D CA -0.188 53.863 54.000 0.085 0.000 0.863 140 D CB 1.955 42.754 40.800 -0.001 0.000 1.382 140 D HN 0.678 nan 8.370 nan 0.000 0.444 141 H N -2.378 116.695 119.070 0.005 0.000 2.981 141 H HA 0.445 5.001 4.556 0.000 0.000 0.327 141 H C -3.119 172.213 175.328 0.006 0.000 1.342 141 H CA -1.595 54.455 56.048 0.003 0.000 1.123 141 H CB 1.035 30.803 29.762 0.010 0.000 1.851 141 H HN 0.056 nan 8.280 nan 0.000 0.531 142 P HA 0.081 nan 4.420 nan 0.000 0.280 142 P C -0.092 177.233 177.300 0.042 0.000 1.300 142 P CA -0.256 62.829 63.100 -0.025 0.000 0.785 142 P CB 0.628 32.312 31.700 -0.026 0.000 0.874 143 S N 1.986 117.667 115.700 -0.031 0.000 2.533 143 S HA 0.426 4.896 4.470 0.000 0.000 0.282 143 S C 1.435 176.159 174.600 0.208 0.000 1.304 143 S CA 0.326 58.567 58.200 0.069 0.000 1.063 143 S CB 0.171 63.371 63.200 0.001 0.000 0.881 143 S HN 0.862 nan 8.310 nan 0.000 0.493 144 G N 1.293 110.243 108.800 0.250 0.000 2.217 144 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 144 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 144 G C 0.004 175.228 174.900 0.540 0.000 0.990 144 G CA -0.101 45.216 45.100 0.363 0.000 0.627 144 G HN 1.102 nan 8.290 nan 0.000 0.522 145 V N 2.248 122.352 119.914 0.317 0.000 2.320 145 V HA 0.490 4.610 4.120 0.000 0.000 0.265 145 V C 1.229 177.404 176.094 0.136 0.000 1.048 145 V CA 0.789 63.184 62.300 0.159 0.000 0.865 145 V CB 1.162 32.947 31.823 -0.063 0.000 1.043 145 V HN 0.284 nan 8.190 nan 0.000 0.474 146 S N 3.139 118.931 115.700 0.153 0.000 2.456 146 S HA 0.064 4.534 4.470 0.000 0.000 0.224 146 S C 0.946 175.576 174.600 0.050 0.000 1.035 146 S CA 0.207 58.462 58.200 0.091 0.000 0.940 146 S CB 0.037 63.290 63.200 0.090 0.000 0.799 146 S HN 0.760 nan 8.310 nan 0.000 0.508 147 N N 0.968 119.698 118.700 0.051 0.000 2.405 147 N HA 0.245 4.985 4.740 0.000 0.000 0.299 147 N C 0.544 176.048 175.510 -0.009 0.000 1.075 147 N CA 0.096 53.158 53.050 0.020 0.000 0.884 147 N CB 1.646 40.152 38.487 0.032 0.000 1.194 147 N HN -0.117 nan 8.380 nan 0.000 0.491 148 T N 2.881 117.427 114.554 -0.012 0.000 2.720 148 T HA -0.056 4.294 4.350 0.000 0.000 0.268 148 T C 1.797 176.470 174.700 -0.045 0.000 1.037 148 T CA 1.057 63.142 62.100 -0.025 0.000 1.144 148 T CB -0.128 68.736 68.868 -0.008 0.000 0.864 148 T HN 0.475 nan 8.240 nan 0.000 0.444 149 L N 1.012 122.217 121.223 -0.029 0.000 2.447 149 L HA -0.120 4.220 4.340 0.000 0.000 0.225 149 L C 1.952 178.785 176.870 -0.062 0.000 1.148 149 L CA 0.791 55.611 54.840 -0.033 0.000 0.808 149 L CB -0.534 41.520 42.059 -0.008 0.000 0.928 149 L HN 0.181 nan 8.230 nan 0.000 0.448 150 D N -0.019 120.326 120.400 -0.091 0.000 2.269 150 D HA -0.072 4.568 4.640 0.000 0.000 0.208 150 D C 2.246 178.319 176.300 -0.378 0.000 0.963 150 D CA 0.804 54.684 54.000 -0.200 0.000 0.864 150 D CB 0.029 40.715 40.800 -0.190 0.000 0.936 150 D HN 0.317 nan 8.370 nan 0.000 0.505 151 L N 0.116 121.183 121.223 -0.259 0.000 2.456 151 L HA -0.032 4.308 4.340 0.000 0.000 0.224 151 L C 2.072 178.822 176.870 -0.200 0.000 1.148 151 L CA 0.348 55.039 54.840 -0.248 0.000 0.825 151 L CB -0.189 41.779 42.059 -0.152 0.000 0.937 151 L HN 0.052 nan 8.230 nan 0.000 0.450 152 L N -0.702 120.425 121.223 -0.160 0.000 2.270 152 L HA 0.007 4.347 4.340 0.000 0.000 0.210 152 L C 1.618 178.422 176.870 -0.111 0.000 1.104 152 L CA 0.240 55.016 54.840 -0.106 0.000 0.804 152 L CB -0.642 41.379 42.059 -0.063 0.000 0.937 152 L HN 0.371 nan 8.230 nan 0.000 0.450 153 T N -3.871 110.583 114.554 -0.166 0.000 2.766 153 T HA -0.003 4.347 4.350 0.000 0.000 0.295 153 T C 0.753 175.367 174.700 -0.143 0.000 1.024 153 T CA -0.514 61.514 62.100 -0.121 0.000 1.018 153 T CB 1.040 69.846 68.868 -0.104 0.000 1.002 153 T HN -0.065 nan 8.240 nan 0.000 0.532 154 D N -0.098 120.298 120.400 -0.007 0.000 2.144 154 D HA -0.034 4.606 4.640 0.000 0.000 0.200 154 D C 1.889 178.208 176.300 0.032 0.000 0.978 154 D CA 1.415 55.428 54.000 0.021 0.000 0.833 154 D CB -0.164 40.684 40.800 0.080 0.000 0.961 154 D HN 0.826 nan 8.370 nan 0.000 0.470 155 W N 0.800 122.098 121.300 -0.003 0.000 2.443 155 W HA 0.162 4.822 4.660 -0.000 0.000 0.296 155 W C 1.829 178.346 176.519 -0.003 0.000 1.202 155 W CA 0.963 58.305 57.345 -0.004 0.000 1.312 155 W CB -1.253 28.205 29.460 -0.003 0.000 1.120 155 W HN -0.063 nan 8.180 nan 0.000 0.536 156 G N 1.549 109.566 108.800 -1.306 0.000 2.408 156 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 156 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 156 G C 1.842 176.441 174.900 -0.502 0.000 1.150 156 G CA 1.215 45.584 45.100 -1.218 0.000 0.776 156 G HN 0.291 nan 8.290 nan 0.000 0.542 157 R N 0.177 120.468 120.500 -0.347 0.000 2.070 157 R HA -0.027 4.313 4.340 0.000 0.000 0.233 157 R C 2.611 178.835 176.300 -0.128 0.000 1.137 157 R CA 1.382 57.370 56.100 -0.187 0.000 0.945 157 R CB -0.334 29.890 30.300 -0.127 0.000 0.845 157 R HN 0.257 nan 8.270 nan 0.000 0.430 158 R N 0.389 120.834 120.500 -0.091 0.000 2.105 158 R HA -0.158 4.182 4.340 0.000 0.000 0.239 158 R C 1.699 177.979 176.300 -0.033 0.000 1.135 158 R CA 1.749 57.830 56.100 -0.032 0.000 0.967 158 R CB -0.081 30.235 30.300 0.025 0.000 0.861 158 R HN 0.318 nan 8.270 nan 0.000 0.442 159 E N 0.157 120.324 120.200 -0.055 0.000 2.051 159 E HA -0.169 4.181 4.350 0.000 0.000 0.192 159 E C 1.999 178.562 176.600 -0.061 0.000 0.991 159 E CA 1.281 57.658 56.400 -0.038 0.000 0.799 159 E CB -0.591 29.079 29.700 -0.049 0.000 0.748 159 E HN 0.226 nan 8.360 nan 0.000 0.449 160 V N 1.324 121.186 119.914 -0.087 0.000 2.453 160 V HA -0.165 3.955 4.120 0.000 0.000 0.247 160 V C 2.215 178.277 176.094 -0.054 0.000 1.048 160 V CA 0.986 63.245 62.300 -0.068 0.000 1.049 160 V CB -0.284 31.492 31.823 -0.077 0.000 0.672 160 V HN 0.163 nan 8.190 nan 0.000 0.457 161 I N 0.689 121.227 120.570 -0.054 0.000 2.226 161 I HA -0.205 3.965 4.170 0.000 0.000 0.245 161 I C 2.301 178.399 176.117 -0.033 0.000 1.100 161 I CA 1.749 63.025 61.300 -0.041 0.000 1.374 161 I CB -0.517 37.461 38.000 -0.037 0.000 1.057 161 I HN 0.377 nan 8.210 nan 0.000 0.413 162 N N 1.085 119.766 118.700 -0.031 0.000 2.188 162 N HA -0.098 4.643 4.740 0.000 0.000 0.184 162 N C 1.847 177.335 175.510 -0.036 0.000 1.018 162 N CA 1.484 54.518 53.050 -0.027 0.000 0.858 162 N CB -0.358 38.117 38.487 -0.020 0.000 0.989 162 N HN 0.329 nan 8.380 nan 0.000 0.426 163 A N 0.594 123.386 122.820 -0.047 0.000 1.969 163 A HA 0.093 4.413 4.320 0.000 0.000 0.218 163 A C 2.279 179.842 177.584 -0.035 0.000 1.169 163 A CA 1.671 53.675 52.037 -0.055 0.000 0.635 163 A CB -0.570 18.391 19.000 -0.065 0.000 0.810 163 A HN 0.305 nan 8.150 nan 0.000 0.445 164 A N 0.064 122.865 122.820 -0.031 0.000 1.872 164 A HA -0.074 4.246 4.320 0.000 0.000 0.214 164 A C 2.069 179.640 177.584 -0.022 0.000 1.187 164 A CA 1.472 53.493 52.037 -0.026 0.000 0.614 164 A CB -0.309 18.674 19.000 -0.029 0.000 0.826 164 A HN 0.362 nan 8.150 nan 0.000 0.442 165 K N 0.122 120.508 120.400 -0.022 0.000 2.063 165 K HA -0.133 4.187 4.320 0.000 0.000 0.208 165 K C 2.045 178.636 176.600 -0.016 0.000 1.048 165 K CA 1.374 57.651 56.287 -0.017 0.000 0.928 165 K CB -0.387 32.103 32.500 -0.016 0.000 0.713 165 K HN 0.472 nan 8.250 nan 0.000 0.442 166 R N 0.680 121.168 120.500 -0.020 0.000 2.096 166 R HA -0.024 4.316 4.340 0.000 0.000 0.235 166 R C 2.563 178.855 176.300 -0.012 0.000 1.127 166 R CA 0.928 57.018 56.100 -0.018 0.000 0.968 166 R CB -0.412 29.872 30.300 -0.027 0.000 0.861 166 R HN 0.137 nan 8.270 nan 0.000 0.440 167 L N 0.586 121.801 121.223 -0.012 0.000 2.027 167 L HA -0.165 4.175 4.340 0.000 0.000 0.206 167 L C 2.515 179.382 176.870 -0.005 0.000 1.074 167 L CA 1.149 55.985 54.840 -0.006 0.000 0.745 167 L CB -0.384 41.671 42.059 -0.007 0.000 0.898 167 L HN 0.008 nan 8.230 nan 0.000 0.433 168 K N 0.800 121.196 120.400 -0.008 0.000 2.103 168 K HA -0.258 4.062 4.320 0.000 0.000 0.207 168 K C 1.948 178.546 176.600 -0.004 0.000 1.048 168 K CA 1.689 57.972 56.287 -0.006 0.000 0.930 168 K CB -0.192 32.303 32.500 -0.008 0.000 0.716 168 K HN 0.144 nan 8.250 nan 0.000 0.444 169 E N 0.808 121.005 120.200 -0.005 0.000 2.265 169 E HA -0.111 4.239 4.350 0.000 0.000 0.196 169 E C 0.762 177.361 176.600 -0.001 0.000 0.996 169 E CA 1.379 57.777 56.400 -0.003 0.000 0.832 169 E CB -0.002 29.695 29.700 -0.005 0.000 0.756 169 E HN 0.328 nan 8.360 nan 0.000 0.491 170 K N -0.832 119.567 120.400 -0.001 0.000 2.476 170 K HA 0.182 4.502 4.320 0.000 0.000 0.196 170 K C 0.770 177.371 176.600 0.003 0.000 1.025 170 K CA 0.442 56.730 56.287 0.002 0.000 1.138 170 K CB 0.262 32.764 32.500 0.003 0.000 0.860 170 K HN 0.274 nan 8.250 nan 0.000 0.515 171 G N 1.841 110.642 108.800 0.002 0.000 2.148 171 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 171 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 171 G C 0.322 175.225 174.900 0.006 0.000 0.981 171 G CA 0.318 45.421 45.100 0.004 0.000 0.670 171 G HN 0.285 nan 8.290 nan 0.000 0.528 172 V N -2.137 117.780 119.914 0.005 0.000 2.843 172 V HA 0.569 4.689 4.120 0.000 0.000 0.305 172 V C 1.093 177.192 176.094 0.009 0.000 1.065 172 V CA 1.007 63.311 62.300 0.007 0.000 1.116 172 V CB 1.267 33.092 31.823 0.004 0.000 0.968 172 V HN 0.363 nan 8.190 nan 0.000 0.487 173 E N 2.508 122.717 120.200 0.015 0.000 2.452 173 E HA 0.374 4.724 4.350 0.000 0.000 0.197 173 E C 0.021 176.636 176.600 0.025 0.000 1.022 173 E CA 0.459 56.872 56.400 0.022 0.000 0.890 173 E CB 1.402 31.121 29.700 0.032 0.000 0.918 173 E HN 0.627 nan 8.360 nan 0.000 0.496 174 V N 0.868 120.791 119.914 0.014 0.000 3.023 174 V HA 0.347 4.467 4.120 0.000 0.000 0.294 174 V C -1.973 174.109 176.094 -0.019 0.000 1.324 174 V CA -0.758 61.539 62.300 -0.005 0.000 0.979 174 V CB 1.849 33.685 31.823 0.021 0.000 1.093 174 V HN -0.013 nan 8.190 nan 0.000 0.434 175 I N 5.530 126.074 120.570 -0.044 0.000 2.378 175 I HA 0.777 4.947 4.170 0.000 0.000 0.291 175 I C 0.338 176.424 176.117 -0.052 0.000 0.992 175 I CA -0.599 60.679 61.300 -0.038 0.000 1.154 175 I CB 1.893 39.871 38.000 -0.035 0.000 1.315 175 I HN 0.818 nan 8.210 nan 0.000 0.448 176 A N 7.623 130.422 122.820 -0.035 0.000 2.292 176 A HA 0.721 5.041 4.320 0.000 0.000 0.319 176 A C -0.546 177.021 177.584 -0.028 0.000 1.206 176 A CA -0.530 51.484 52.037 -0.037 0.000 0.835 176 A CB 0.628 19.616 19.000 -0.021 0.000 1.164 176 A HN 0.703 nan 8.150 nan 0.000 0.505 177 L N 2.683 123.886 121.223 -0.034 0.000 2.290 177 L HA 0.399 4.739 4.340 0.000 0.000 0.284 177 L C 1.346 178.207 176.870 -0.015 0.000 1.078 177 L CA -0.192 54.633 54.840 -0.024 0.000 0.815 177 L CB 1.413 43.452 42.059 -0.033 0.000 1.162 177 L HN 0.908 nan 8.230 nan 0.000 0.435 178 G N 1.957 110.756 108.800 -0.003 0.000 3.371 178 G HA2 0.104 4.064 3.960 0.000 0.000 0.248 178 G HA3 0.104 4.064 3.960 0.000 0.000 0.248 178 G C -0.123 174.783 174.900 0.009 0.000 1.161 178 G CA -0.016 45.086 45.100 0.003 0.000 0.796 178 G HN 0.581 nan 8.290 nan 0.000 0.539 179 C N 1.000 120.304 119.300 0.007 0.000 2.431 179 C HA 0.534 4.994 4.460 0.000 0.000 0.321 179 C C 1.867 176.865 174.990 0.014 0.000 1.202 179 C CA 0.089 59.118 59.018 0.018 0.000 1.398 179 C CB 0.805 28.556 27.740 0.018 0.000 2.047 179 C HN 0.397 nan 8.230 nan 0.000 0.465 180 T N 1.543 116.118 114.554 0.035 0.000 3.035 180 T HA 0.009 4.359 4.350 0.000 0.000 0.268 180 T C 1.734 176.471 174.700 0.062 0.000 1.109 180 T CA 1.301 63.413 62.100 0.021 0.000 1.119 180 T CB -0.219 68.708 68.868 0.097 0.000 0.900 180 T HN 0.995 nan 8.240 nan 0.000 0.503 181 G N 1.243 110.089 108.800 0.077 0.000 2.509 181 G HA2 -0.015 3.945 3.960 0.000 0.000 0.218 181 G HA3 -0.015 3.945 3.960 0.000 0.000 0.218 181 G C 1.456 176.374 174.900 0.031 0.000 1.124 181 G CA 0.339 45.483 45.100 0.072 0.000 0.776 181 G HN 0.516 nan 8.290 nan 0.000 0.547 182 M N 0.553 120.156 119.600 0.006 0.000 2.447 182 M HA 0.057 4.537 4.480 0.000 0.000 0.264 182 M C 2.627 178.910 176.300 -0.027 0.000 1.095 182 M CA 0.604 55.894 55.300 -0.016 0.000 1.125 182 M CB 0.131 32.717 32.600 -0.023 0.000 1.389 182 M HN 0.098 nan 8.290 nan 0.000 0.459 183 S N 0.169 115.846 115.700 -0.038 0.000 2.406 183 S HA -0.082 4.388 4.470 0.000 0.000 0.228 183 S C 1.946 176.527 174.600 -0.033 0.000 1.020 183 S CA 1.529 59.688 58.200 -0.068 0.000 0.965 183 S CB -0.298 62.808 63.200 -0.157 0.000 0.798 183 S HN 0.453 nan 8.310 nan 0.000 0.488 184 T N 3.154 117.719 114.554 0.018 0.000 2.821 184 T HA 0.003 4.353 4.350 0.000 0.000 0.267 184 T C 1.791 176.503 174.700 0.021 0.000 1.046 184 T CA 1.349 63.485 62.100 0.060 0.000 1.139 184 T CB -0.411 68.523 68.868 0.109 0.000 0.871 184 T HN 0.676 nan 8.240 nan 0.000 0.454 185 I N -1.125 119.446 120.570 0.002 0.000 3.419 185 I HA 0.427 4.597 4.170 0.000 0.000 0.286 185 I C 1.444 177.547 176.117 -0.024 0.000 1.268 185 I CA 0.235 61.526 61.300 -0.014 0.000 1.414 185 I CB -0.660 37.325 38.000 -0.026 0.000 1.074 185 I HN 0.272 nan 8.210 nan 0.000 0.457 186 G N 2.520 111.304 108.800 -0.027 0.000 2.246 186 G HA2 -0.306 3.654 3.960 0.000 0.000 0.273 186 G HA3 -0.306 3.654 3.960 0.000 0.000 0.273 186 G C 0.521 175.397 174.900 -0.040 0.000 1.055 186 G CA 0.591 45.670 45.100 -0.035 0.000 0.851 186 G HN 0.516 nan 8.290 nan 0.000 0.500 187 I N 0.253 120.798 120.570 -0.043 0.000 2.439 187 I HA 0.216 4.386 4.170 0.000 0.000 0.251 187 I C 2.738 178.826 176.117 -0.048 0.000 1.139 187 I CA 2.164 63.436 61.300 -0.048 0.000 1.438 187 I CB -0.308 37.661 38.000 -0.052 0.000 1.085 187 I HN 0.496 nan 8.210 nan 0.000 0.427 188 A N 2.124 124.914 122.820 -0.050 0.000 1.884 188 A HA -0.191 4.129 4.320 0.000 0.000 0.219 188 A C 0.146 177.698 177.584 -0.053 0.000 1.197 188 A CA 2.464 54.468 52.037 -0.055 0.000 0.637 188 A CB -2.455 16.507 19.000 -0.063 0.000 0.827 188 A HN 0.439 nan 8.150 nan 0.000 0.450 189 P HA -0.080 nan 4.420 nan 0.000 0.218 189 P C 1.552 178.829 177.300 -0.039 0.000 1.149 189 P CA 1.508 64.582 63.100 -0.045 0.000 0.817 189 P CB -0.241 31.434 31.700 -0.042 0.000 0.785 190 V N 0.529 120.419 119.914 -0.039 0.000 2.307 190 V HA -0.202 3.918 4.120 0.000 0.000 0.245 190 V C 2.846 178.918 176.094 -0.036 0.000 1.045 190 V CA 1.489 63.768 62.300 -0.036 0.000 1.024 190 V CB -1.244 30.556 31.823 -0.039 0.000 0.651 190 V HN -0.000 nan 8.190 nan 0.000 0.449 191 L N -0.108 121.091 121.223 -0.040 0.000 2.017 191 L HA -0.208 4.132 4.340 0.000 0.000 0.208 191 L C 2.603 179.451 176.870 -0.036 0.000 1.073 191 L CA 2.125 56.942 54.840 -0.038 0.000 0.745 191 L CB -0.692 41.342 42.059 -0.042 0.000 0.894 191 L HN 0.396 nan 8.230 nan 0.000 0.432 192 E N 0.502 120.678 120.200 -0.040 0.000 2.118 192 E HA -0.301 4.049 4.350 0.000 0.000 0.195 192 E C 2.026 178.609 176.600 -0.028 0.000 0.992 192 E CA 1.466 57.843 56.400 -0.038 0.000 0.804 192 E CB 0.122 29.794 29.700 -0.047 0.000 0.741 192 E HN 0.370 nan 8.360 nan 0.000 0.458 193 E N 0.684 120.868 120.200 -0.027 0.000 2.085 193 E HA -0.260 4.090 4.350 0.000 0.000 0.194 193 E C 1.857 178.446 176.600 -0.018 0.000 0.994 193 E CA 1.769 58.156 56.400 -0.021 0.000 0.801 193 E CB -0.139 29.548 29.700 -0.022 0.000 0.743 193 E HN 0.185 nan 8.360 nan 0.000 0.453 194 E N -0.454 119.733 120.200 -0.021 0.000 2.028 194 E HA -0.111 4.239 4.350 0.000 0.000 0.191 194 E C 2.011 178.601 176.600 -0.016 0.000 0.988 194 E CA 1.824 58.213 56.400 -0.019 0.000 0.799 194 E CB -0.119 29.567 29.700 -0.022 0.000 0.755 194 E HN 0.285 nan 8.360 nan 0.000 0.447 195 V N -2.980 116.923 119.914 -0.018 0.000 3.608 195 V HA 0.369 4.489 4.120 0.000 0.000 0.269 195 V C 1.449 177.536 176.094 -0.012 0.000 1.245 195 V CA 0.719 63.010 62.300 -0.015 0.000 1.138 195 V CB -0.399 31.413 31.823 -0.018 0.000 0.841 195 V HN 0.360 nan 8.190 nan 0.000 0.451 196 G N 1.597 110.390 108.800 -0.013 0.000 2.203 196 G HA2 -0.272 3.688 3.960 0.000 0.000 0.263 196 G HA3 -0.272 3.688 3.960 0.000 0.000 0.263 196 G C -0.002 174.895 174.900 -0.004 0.000 1.012 196 G CA 0.912 46.007 45.100 -0.008 0.000 0.749 196 G HN 1.413 nan 8.290 nan 0.000 0.512 197 I N -4.259 116.304 120.570 -0.011 0.000 2.969 197 I HA 0.716 4.886 4.170 0.000 0.000 0.307 197 I C -2.759 173.340 176.117 -0.031 0.000 1.149 197 I CA -3.440 57.856 61.300 -0.006 0.000 1.008 197 I CB 1.989 39.987 38.000 -0.003 0.000 1.232 197 I HN -0.182 nan 8.210 nan 0.000 0.435 198 P HA 0.092 nan 4.420 nan 0.000 0.264 198 P C -0.828 176.384 177.300 -0.147 0.000 1.193 198 P CA 0.059 63.077 63.100 -0.137 0.000 0.763 198 P CB 0.651 32.204 31.700 -0.245 0.000 0.810 199 V N 5.959 125.783 119.914 -0.150 0.000 2.350 199 V HA 0.235 4.355 4.120 0.000 0.000 0.285 199 V C 0.135 176.139 176.094 -0.150 0.000 1.014 199 V CA -0.626 61.603 62.300 -0.119 0.000 0.831 199 V CB 1.160 32.934 31.823 -0.082 0.000 1.000 199 V HN 0.371 nan 8.190 nan 0.000 0.433 200 I N 3.782 124.259 120.570 -0.154 0.000 2.352 200 I HA 0.257 4.427 4.170 0.000 0.000 0.290 200 I C 0.480 176.542 176.117 -0.092 0.000 1.036 200 I CA -0.064 61.145 61.300 -0.151 0.000 1.336 200 I CB 0.960 38.864 38.000 -0.159 0.000 1.407 200 I HN 0.590 nan 8.210 nan 0.000 0.497 201 D N 9.888 130.239 120.400 -0.083 0.000 2.317 201 D HA 0.131 4.771 4.640 0.000 0.000 0.252 201 D C -1.530 174.738 176.300 -0.054 0.000 1.174 201 D CA -1.526 52.434 54.000 -0.066 0.000 0.866 201 D CB 2.172 42.933 40.800 -0.065 0.000 1.127 201 D HN 0.266 nan 8.370 nan 0.000 0.467 202 P HA -0.148 nan 4.420 nan 0.000 0.216 202 P C 1.645 178.907 177.300 -0.063 0.000 1.153 202 P CA 0.549 63.619 63.100 -0.050 0.000 0.848 202 P CB 0.448 32.120 31.700 -0.046 0.000 0.787 203 V N 0.771 120.614 119.914 -0.118 0.000 2.307 203 V HA -0.192 3.928 4.120 0.000 0.000 0.245 203 V C 2.753 178.828 176.094 -0.032 0.000 1.045 203 V CA 1.453 63.664 62.300 -0.149 0.000 1.024 203 V CB -1.030 30.601 31.823 -0.321 0.000 0.651 203 V HN -0.023 nan 8.190 nan 0.000 0.449 204 I N 0.722 121.290 120.570 -0.004 0.000 2.252 204 I HA -0.194 3.976 4.170 0.000 0.000 0.245 204 I C 2.734 178.962 176.117 0.184 0.000 1.102 204 I CA 1.848 63.211 61.300 0.104 0.000 1.385 204 I CB -1.593 36.432 38.000 0.042 0.000 1.064 204 I HN 0.313 nan 8.210 nan 0.000 0.414 205 A N 1.406 124.274 122.820 0.079 0.000 1.908 205 A HA -0.232 4.088 4.320 0.000 0.000 0.218 205 A C 2.574 180.174 177.584 0.028 0.000 1.181 205 A CA 2.491 54.565 52.037 0.062 0.000 0.627 205 A CB -0.887 18.125 19.000 0.020 0.000 0.818 205 A HN 0.565 nan 8.150 nan 0.000 0.445 206 S N -0.385 115.322 115.700 0.012 0.000 2.399 206 S HA -0.008 4.462 4.470 0.000 0.000 0.231 206 S C 2.006 176.581 174.600 -0.041 0.000 1.022 206 S CA 1.476 59.667 58.200 -0.015 0.000 0.983 206 S CB -1.111 62.081 63.200 -0.013 0.000 0.803 206 S HN 0.696 nan 8.310 nan 0.000 0.480 207 G N 1.367 110.173 108.800 0.009 0.000 2.402 207 G HA2 0.116 4.076 3.960 0.000 0.000 0.216 207 G HA3 0.116 4.076 3.960 0.000 0.000 0.216 207 G C 1.698 176.296 174.900 -0.503 0.000 1.162 207 G CA 0.761 45.825 45.100 -0.061 0.000 0.777 207 G HN 0.792 nan 8.290 nan 0.000 0.539 208 A N 0.191 122.728 122.820 -0.472 0.000 1.902 208 A HA 0.074 4.394 4.320 0.000 0.000 0.217 208 A C 2.587 179.983 177.584 -0.314 0.000 1.181 208 A CA 1.858 53.528 52.037 -0.611 0.000 0.623 208 A CB -0.601 18.323 19.000 -0.128 0.000 0.818 208 A HN 0.259 nan 8.150 nan 0.000 0.443 209 V N -0.199 119.616 119.914 -0.164 0.000 2.427 209 V HA -0.196 3.924 4.120 0.000 0.000 0.248 209 V C 3.018 179.053 176.094 -0.098 0.000 1.051 209 V CA 1.746 63.999 62.300 -0.079 0.000 1.048 209 V CB -1.219 30.578 31.823 -0.043 0.000 0.666 209 V HN 0.604 nan 8.190 nan 0.000 0.456 210 A N -0.120 122.607 122.820 -0.155 0.000 1.933 210 A HA -0.192 4.128 4.320 0.000 0.000 0.218 210 A C 2.159 179.597 177.584 -0.243 0.000 1.175 210 A CA 1.998 53.932 52.037 -0.171 0.000 0.628 210 A CB -0.532 18.377 19.000 -0.152 0.000 0.814 210 A HN 0.444 nan 8.150 nan 0.000 0.444 211 L N -0.737 120.301 121.223 -0.309 0.000 2.093 211 L HA -0.155 4.185 4.340 0.000 0.000 0.208 211 L C 2.395 179.123 176.870 -0.237 0.000 1.085 211 L CA 2.479 57.121 54.840 -0.330 0.000 0.755 211 L CB -0.711 41.090 42.059 -0.430 0.000 0.904 211 L HN 0.670 nan 8.230 nan 0.000 0.435 212 H N -0.653 118.269 119.070 -0.247 0.000 2.326 212 H HA -0.124 4.432 4.556 0.000 0.000 0.301 212 H C 1.939 177.169 175.328 -0.163 0.000 1.081 212 H CA 1.343 57.288 56.048 -0.172 0.000 1.334 212 H CB 0.273 29.955 29.762 -0.133 0.000 1.385 212 H HN 0.426 nan 8.280 nan 0.000 0.504 213 A N 1.727 124.383 122.820 -0.273 0.000 1.873 213 A HA -0.176 4.144 4.320 0.000 0.000 0.218 213 A C 2.830 180.218 177.584 -0.326 0.000 1.193 213 A CA 1.845 53.700 52.037 -0.302 0.000 0.629 213 A CB -1.038 17.858 19.000 -0.173 0.000 0.826 213 A HN 0.448 nan 8.150 nan 0.000 0.447 214 L N -1.125 119.878 121.223 -0.366 0.000 2.027 214 L HA -0.158 4.182 4.340 0.000 0.000 0.206 214 L C 2.460 179.108 176.870 -0.370 0.000 1.074 214 L CA 1.349 55.909 54.840 -0.468 0.000 0.745 214 L CB -0.512 40.984 42.059 -0.938 0.000 0.898 214 L HN 0.207 nan 8.230 nan 0.000 0.433 215 K N 0.907 121.111 120.400 -0.328 0.000 2.211 215 K HA -0.104 4.216 4.320 0.000 0.000 0.203 215 K C 1.706 178.227 176.600 -0.132 0.000 1.050 215 K CA 0.823 57.022 56.287 -0.146 0.000 0.945 215 K CB -0.392 32.061 32.500 -0.079 0.000 0.732 215 K HN 0.449 nan 8.250 nan 0.000 0.451 216 R N 0.956 121.310 120.500 -0.244 0.000 2.389 216 R HA 0.064 4.404 4.340 0.000 0.000 0.210 216 R C 0.088 176.306 176.300 -0.137 0.000 1.157 216 R CA 0.283 56.247 56.100 -0.227 0.000 1.169 216 R CB -0.121 29.910 30.300 -0.448 0.000 1.004 216 R HN -0.031 nan 8.270 nan 0.000 0.482 217 R N 0.000 120.445 120.500 -0.092 0.000 2.786 217 R HA 0.000 4.340 4.340 0.000 0.000 0.208 217 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 217 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535