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 2du2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNNNDIEYNA PSEIKYIDVV NTYDLEEEAS KVVPHGGFNY IAGASGDEWT DATA SEQUENCE KRANDRAWKH KLLYPRLAQD VEAPDTSTEI LGHKIKAPFI MAPIAAHGLA DATA SEQUENCE HTTKEAGTAR AVSEFGTIMS ISAYSGATFE EISEGLNGGP RWFQIYMAKD DATA SEQUENCE DQQNRDILDE AKSDGATAII LTADSTVSGN RDRDVKNKFV YPFGMPIVQR DATA SEQUENCE YLRGTAEGMS LNNIYGASKQ KISPRDIEEI AGHSGLPVFV KGIQHPEDAD DATA SEQUENCE MAIKRGASGI WVSNHGARQL YEAPGSFDTL PAIAERVNKR VPIVFDSGVR DATA SEQUENCE RGEHVAKALA SGADVVALGR PVLFGLALGG WQGAYSVLDY FQKDLTRVMQ DATA SEQUENCE LTGSQNVEDL KGLDLFDNPY GYEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 N N 2.419 121.148 118.700 0.048 0.000 2.420 2 N HA 0.221 4.961 4.740 -0.000 0.000 0.262 2 N C 0.021 175.559 175.510 0.046 0.000 1.144 2 N CA 0.335 53.411 53.050 0.044 0.000 0.952 2 N CB 0.630 39.148 38.487 0.051 0.000 1.081 2 N HN 0.652 nan 8.380 nan 0.000 0.480 3 N N 2.866 121.585 118.700 0.032 0.000 2.364 3 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 3 N C 0.317 175.842 175.510 0.026 0.000 1.022 3 N CA 0.669 53.735 53.050 0.026 0.000 0.883 3 N CB 0.027 38.525 38.487 0.018 0.000 0.965 3 N HN 0.551 nan 8.380 nan 0.000 0.438 4 N N 0.586 119.305 118.700 0.032 0.000 2.422 4 N HA -0.017 4.723 4.740 -0.000 0.000 0.181 4 N C -0.526 175.006 175.510 0.036 0.000 1.080 4 N CA 0.418 53.486 53.050 0.030 0.000 0.893 4 N CB 0.180 38.686 38.487 0.031 0.000 0.973 4 N HN 0.207 nan 8.380 nan 0.000 0.456 5 D N 0.257 120.691 120.400 0.057 0.000 2.225 5 D HA 0.246 4.886 4.640 -0.000 0.000 0.249 5 D C 0.634 176.939 176.300 0.008 0.000 1.052 5 D CA -0.423 53.615 54.000 0.064 0.000 0.909 5 D CB 1.645 42.561 40.800 0.194 0.000 1.186 5 D HN -0.049 nan 8.370 nan 0.000 0.431 6 I N 1.067 121.592 120.570 -0.075 0.000 2.710 6 I HA -0.065 4.105 4.170 -0.000 0.000 0.286 6 I C 1.300 177.390 176.117 -0.045 0.000 1.181 6 I CA 0.178 61.421 61.300 -0.095 0.000 1.430 6 I CB 0.305 38.195 38.000 -0.183 0.000 1.367 6 I HN 0.287 nan 8.210 nan 0.000 0.577 7 E N 6.383 126.583 120.200 0.001 0.000 2.414 7 E HA -0.009 4.340 4.350 -0.000 0.000 0.263 7 E C -1.557 175.098 176.600 0.092 0.000 1.000 7 E CA -0.036 56.394 56.400 0.051 0.000 0.914 7 E CB 0.584 30.299 29.700 0.025 0.000 0.948 7 E HN 0.487 nan 8.360 nan 0.000 0.444 8 Y N 4.204 124.508 120.300 0.008 0.000 2.358 8 Y HA 0.202 4.752 4.550 -0.000 0.000 0.324 8 Y C -1.126 174.826 175.900 0.087 0.000 1.123 8 Y CA -1.069 57.046 58.100 0.025 0.000 1.067 8 Y CB 1.226 39.664 38.460 -0.036 0.000 1.230 8 Y HN 0.557 nan 8.280 nan 0.000 0.429 9 N N 4.631 123.085 118.700 -0.410 0.000 3.245 9 N HA 0.379 5.119 4.740 -0.000 0.000 0.296 9 N C -0.559 174.816 175.510 -0.227 0.000 1.254 9 N CA 0.238 53.152 53.050 -0.226 0.000 1.190 9 N CB -0.059 38.322 38.487 -0.178 0.000 1.460 9 N HN 0.708 nan 8.380 nan 0.000 0.538 10 A N 2.031 124.855 122.820 0.007 0.000 2.425 10 A HA 0.400 4.719 4.320 -0.000 0.000 0.242 10 A C -1.968 175.625 177.584 0.015 0.000 1.077 10 A CA -0.917 51.222 52.037 0.169 0.000 0.781 10 A CB -0.222 19.017 19.000 0.397 0.000 1.020 10 A HN 0.426 nan 8.150 nan 0.000 0.494 11 P HA 0.033 nan 4.420 nan 0.000 0.267 11 P C 0.568 177.644 177.300 -0.373 0.000 1.201 11 P CA 0.740 63.792 63.100 -0.079 0.000 0.775 11 P CB 0.639 32.369 31.700 0.050 0.000 0.854 12 S N -1.029 114.477 115.700 -0.324 0.000 2.679 12 S HA 0.062 4.532 4.470 -0.000 0.000 0.258 12 S C 0.362 174.911 174.600 -0.085 0.000 1.068 12 S CA -0.481 57.470 58.200 -0.415 0.000 1.115 12 S CB -0.509 62.590 63.200 -0.167 0.000 1.078 12 S HN 0.579 nan 8.310 nan 0.000 0.603 13 E N 1.825 122.047 120.200 0.036 0.000 2.398 13 E HA 0.431 4.780 4.350 -0.000 0.000 0.263 13 E C -0.785 175.915 176.600 0.167 0.000 1.046 13 E CA -0.448 56.006 56.400 0.090 0.000 0.908 13 E CB 0.536 30.257 29.700 0.036 0.000 0.963 13 E HN 0.434 nan 8.360 nan 0.000 0.431 14 I N 2.877 123.463 120.570 0.028 0.000 2.410 14 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 14 I C -0.441 175.528 176.117 -0.246 0.000 1.009 14 I CA -0.739 60.483 61.300 -0.129 0.000 1.111 14 I CB 1.129 39.048 38.000 -0.134 0.000 1.262 14 I HN 0.661 nan 8.210 nan 0.000 0.443 15 K N 4.590 124.783 120.400 -0.346 0.000 2.587 15 K HA 0.453 4.773 4.320 -0.000 0.000 0.276 15 K C -1.750 174.599 176.600 -0.417 0.000 0.956 15 K CA -1.036 55.045 56.287 -0.342 0.000 0.857 15 K CB 1.368 33.788 32.500 -0.135 0.000 1.431 15 K HN 0.199 nan 8.250 nan 0.000 0.420 16 Y N 1.424 121.630 120.300 -0.157 0.000 2.326 16 Y HA 0.361 4.910 4.550 -0.000 0.000 0.333 16 Y C 0.791 176.658 175.900 -0.056 0.000 1.240 16 Y CA -0.423 57.615 58.100 -0.104 0.000 1.365 16 Y CB 0.839 39.257 38.460 -0.069 0.000 1.289 16 Y HN 0.495 nan 8.280 nan 0.000 0.548 17 I N -1.647 119.008 120.570 0.140 0.000 2.892 17 I HA 0.543 4.713 4.170 -0.000 0.000 0.306 17 I C -1.224 174.929 176.117 0.060 0.000 1.078 17 I CA -1.342 59.997 61.300 0.064 0.000 1.032 17 I CB 2.050 40.064 38.000 0.023 0.000 1.229 17 I HN 0.298 nan 8.210 nan 0.000 0.435 18 D N 3.417 123.831 120.400 0.023 0.000 2.308 18 D HA 0.404 5.044 4.640 -0.000 0.000 0.251 18 D C -0.566 175.711 176.300 -0.037 0.000 1.127 18 D CA 0.061 54.065 54.000 0.006 0.000 0.876 18 D CB 2.149 42.947 40.800 -0.003 0.000 1.176 18 D HN 0.309 nan 8.370 nan 0.000 0.446 19 V N 3.535 123.415 119.914 -0.057 0.000 2.349 19 V HA 0.089 4.209 4.120 -0.000 0.000 0.284 19 V C 1.219 177.190 176.094 -0.206 0.000 1.014 19 V CA -0.569 61.606 62.300 -0.209 0.000 0.826 19 V CB 1.619 33.231 31.823 -0.352 0.000 1.009 19 V HN 0.375 nan 8.190 nan 0.000 0.431 20 V N 3.931 123.733 119.914 -0.186 0.000 2.599 20 V HA 0.096 4.215 4.120 -0.000 0.000 0.245 20 V C 0.656 176.659 176.094 -0.151 0.000 1.046 20 V CA 1.420 63.663 62.300 -0.095 0.000 1.065 20 V CB -0.412 31.378 31.823 -0.056 0.000 0.703 20 V HN 1.071 nan 8.190 nan 0.000 0.464 21 N N -2.331 116.178 118.700 -0.319 0.000 2.823 21 N HA 0.165 4.905 4.740 -0.000 0.000 0.251 21 N C 0.296 175.528 175.510 -0.464 0.000 1.392 21 N CA 0.080 52.913 53.050 -0.361 0.000 0.864 21 N CB 1.085 39.565 38.487 -0.011 0.000 1.481 21 N HN -0.044 nan 8.380 nan 0.000 0.508 22 T N -3.811 110.444 114.554 -0.498 0.000 3.055 22 T HA -0.026 4.323 4.350 -0.000 0.000 0.265 22 T C 0.899 175.466 174.700 -0.222 0.000 1.111 22 T CA 0.798 62.658 62.100 -0.400 0.000 1.118 22 T CB -0.692 67.934 68.868 -0.402 0.000 0.909 22 T HN 0.490 nan 8.240 nan 0.000 0.501 23 Y N 2.269 122.519 120.300 -0.083 0.000 2.181 23 Y HA -0.039 4.511 4.550 -0.000 0.000 0.288 23 Y C 2.361 178.219 175.900 -0.071 0.000 1.146 23 Y CA 1.241 59.324 58.100 -0.029 0.000 1.164 23 Y CB -0.413 38.038 38.460 -0.015 0.000 0.982 23 Y HN 0.218 nan 8.280 nan 0.000 0.515 24 D N -0.337 120.094 120.400 0.051 0.000 2.264 24 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 24 D C 1.932 178.179 176.300 -0.089 0.000 0.966 24 D CA 0.691 54.674 54.000 -0.027 0.000 0.864 24 D CB -0.144 40.629 40.800 -0.044 0.000 0.933 24 D HN 0.197 nan 8.370 nan 0.000 0.499 25 L N 1.022 122.184 121.223 -0.102 0.000 2.131 25 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 25 L C 2.231 178.902 176.870 -0.332 0.000 1.092 25 L CA 1.230 56.003 54.840 -0.113 0.000 0.759 25 L CB -0.980 41.091 42.059 0.019 0.000 0.903 25 L HN 0.118 nan 8.230 nan 0.000 0.435 26 E N -0.467 119.422 120.200 -0.519 0.000 2.017 26 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 26 E C 2.049 178.397 176.600 -0.420 0.000 0.997 26 E CA 1.212 57.031 56.400 -0.968 0.000 0.804 26 E CB 0.073 29.455 29.700 -0.531 0.000 0.757 26 E HN 0.368 nan 8.360 nan 0.000 0.448 27 E N 0.424 120.481 120.200 -0.237 0.000 2.077 27 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 27 E C 2.002 178.465 176.600 -0.228 0.000 0.989 27 E CA 1.133 57.411 56.400 -0.203 0.000 0.800 27 E CB -0.025 29.603 29.700 -0.119 0.000 0.746 27 E HN 0.397 nan 8.360 nan 0.000 0.452 28 E N 0.272 120.364 120.200 -0.179 0.000 2.058 28 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 28 E C 2.040 178.558 176.600 -0.137 0.000 0.997 28 E CA 1.056 57.376 56.400 -0.133 0.000 0.801 28 E CB -0.130 29.517 29.700 -0.089 0.000 0.746 28 E HN 0.194 nan 8.360 nan 0.000 0.450 29 A N 1.518 124.258 122.820 -0.132 0.000 1.933 29 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 29 A C 2.309 179.760 177.584 -0.222 0.000 1.175 29 A CA 1.837 53.861 52.037 -0.022 0.000 0.628 29 A CB -0.706 18.431 19.000 0.228 0.000 0.814 29 A HN 0.338 nan 8.150 nan 0.000 0.444 30 S N 0.057 115.346 115.700 -0.685 0.000 2.440 30 S HA -0.196 4.274 4.470 -0.000 0.000 0.238 30 S C 1.609 175.900 174.600 -0.516 0.000 1.010 30 S CA 1.639 59.100 58.200 -1.232 0.000 0.972 30 S CB -0.401 62.018 63.200 -1.302 0.000 0.774 30 S HN 0.645 nan 8.310 nan 0.000 0.501 31 K N 0.651 120.874 120.400 -0.295 0.000 2.365 31 K HA 0.124 4.444 4.320 -0.000 0.000 0.197 31 K C 1.722 178.262 176.600 -0.099 0.000 1.042 31 K CA 1.034 57.224 56.287 -0.162 0.000 0.987 31 K CB 0.130 32.558 32.500 -0.120 0.000 0.779 31 K HN 0.567 nan 8.250 nan 0.000 0.484 32 V N -3.655 116.213 119.914 -0.076 0.000 3.548 32 V HA 0.202 4.322 4.120 -0.000 0.000 0.279 32 V C 0.422 176.529 176.094 0.021 0.000 1.446 32 V CA -0.537 61.752 62.300 -0.018 0.000 1.023 32 V CB 0.539 32.370 31.823 0.012 0.000 0.820 32 V HN -0.220 nan 8.190 nan 0.000 0.438 33 V N 2.605 122.547 119.914 0.046 0.000 2.481 33 V HA 0.485 4.605 4.120 -0.000 0.000 0.286 33 V C -2.232 173.926 176.094 0.107 0.000 1.042 33 V CA -1.838 60.554 62.300 0.153 0.000 0.928 33 V CB 1.126 33.162 31.823 0.355 0.000 0.986 33 V HN 0.290 nan 8.190 nan 0.000 0.462 34 P HA -0.039 nan 4.420 nan 0.000 0.264 34 P C 0.920 178.341 177.300 0.201 0.000 1.183 34 P CA 0.341 63.456 63.100 0.025 0.000 0.763 34 P CB 0.291 31.843 31.700 -0.245 0.000 0.807 35 H N 3.239 122.372 119.070 0.106 0.000 2.289 35 H HA -0.178 4.378 4.556 -0.000 0.000 0.296 35 H C 1.947 177.389 175.328 0.191 0.000 1.091 35 H CA 2.607 58.745 56.048 0.149 0.000 1.274 35 H CB -0.599 29.220 29.762 0.095 0.000 1.364 35 H HN 0.547 nan 8.280 nan 0.000 0.490 36 G N -0.421 108.550 108.800 0.284 0.000 2.459 36 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 36 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 36 G C 1.982 176.678 174.900 -0.341 0.000 1.183 36 G CA 0.960 46.166 45.100 0.176 0.000 0.776 36 G HN 0.563 nan 8.290 nan 0.000 0.552 37 G N 0.103 108.882 108.800 -0.036 0.000 2.408 37 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 37 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 37 G C 1.626 176.540 174.900 0.024 0.000 1.150 37 G CA 0.837 45.867 45.100 -0.117 0.000 0.776 37 G HN 0.385 nan 8.290 nan 0.000 0.542 38 F N 2.058 122.031 119.950 0.039 0.000 2.095 38 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 38 F C 2.366 178.157 175.800 -0.014 0.000 1.104 38 F CA 2.072 60.103 58.000 0.053 0.000 1.232 38 F CB -0.237 38.778 39.000 0.024 0.000 0.987 38 F HN 0.164 nan 8.300 nan 0.000 0.475 39 N N -1.360 117.230 118.700 -0.184 0.000 2.309 39 N HA -0.200 4.540 4.740 -0.000 0.000 0.182 39 N C 1.613 176.971 175.510 -0.254 0.000 1.018 39 N CA 1.079 53.968 53.050 -0.269 0.000 0.876 39 N CB -0.461 37.899 38.487 -0.212 0.000 0.972 39 N HN 0.464 nan 8.380 nan 0.000 0.434 40 Y N 1.344 121.392 120.300 -0.420 0.000 2.145 40 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 40 Y C 1.800 177.570 175.900 -0.218 0.000 1.145 40 Y CA 1.462 59.353 58.100 -0.348 0.000 1.148 40 Y CB -0.121 37.984 38.460 -0.593 0.000 0.981 40 Y HN 0.021 nan 8.280 nan 0.000 0.507 41 I N -0.166 120.353 120.570 -0.084 0.000 2.202 41 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 41 I C 2.601 178.570 176.117 -0.247 0.000 1.091 41 I CA 1.307 62.517 61.300 -0.149 0.000 1.368 41 I CB -0.669 37.261 38.000 -0.117 0.000 1.058 41 I HN 0.328 nan 8.210 nan 0.000 0.410 42 A N 0.597 123.206 122.820 -0.351 0.000 1.930 42 A HA 0.160 4.480 4.320 -0.000 0.000 0.215 42 A C 1.639 179.135 177.584 -0.146 0.000 1.176 42 A CA 0.995 52.886 52.037 -0.244 0.000 0.632 42 A CB -1.076 17.578 19.000 -0.578 0.000 0.819 42 A HN 0.395 nan 8.150 nan 0.000 0.445 43 G N -1.637 107.053 108.800 -0.182 0.000 2.651 43 G HA2 0.549 4.509 3.960 -0.000 0.000 0.260 43 G HA3 0.549 4.509 3.960 -0.000 0.000 0.260 43 G C -0.144 174.697 174.900 -0.099 0.000 1.216 43 G CA 0.317 45.349 45.100 -0.114 0.000 0.913 43 G HN 1.126 nan 8.290 nan 0.000 0.535 44 A N -0.958 121.828 122.820 -0.056 0.000 2.529 44 A HA 0.779 5.099 4.320 -0.000 0.000 0.296 44 A C 0.048 177.623 177.584 -0.015 0.000 1.205 44 A CA -0.444 51.575 52.037 -0.029 0.000 0.671 44 A CB 0.593 19.607 19.000 0.024 0.000 1.301 44 A HN 0.934 nan 8.150 nan 0.000 0.450 45 S N -0.122 115.594 115.700 0.026 0.000 2.585 45 S HA 0.497 4.967 4.470 -0.000 0.000 0.273 45 S C 1.193 175.763 174.600 -0.049 0.000 1.339 45 S CA 0.687 58.893 58.200 0.010 0.000 1.028 45 S CB 0.601 63.849 63.200 0.081 0.000 0.906 45 S HN 2.396 nan 8.310 nan 0.000 0.528 46 G N 2.728 111.360 108.800 -0.280 0.000 2.634 46 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.309 46 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.309 46 G C 0.141 174.864 174.900 -0.295 0.000 1.265 46 G CA 0.682 45.419 45.100 -0.605 0.000 0.998 46 G HN 0.885 nan 8.290 nan 0.000 0.551 47 D N 0.963 121.213 120.400 -0.250 0.000 2.325 47 D HA 0.233 4.873 4.640 -0.000 0.000 0.225 47 D C 0.938 177.331 176.300 0.156 0.000 1.096 47 D CA 0.869 54.875 54.000 0.009 0.000 0.844 47 D CB -0.209 40.628 40.800 0.062 0.000 0.925 47 D HN 0.929 nan 8.370 nan 0.000 0.513 48 E N -2.267 118.063 120.200 0.217 0.000 3.628 48 E HA -0.264 4.086 4.350 -0.000 0.000 0.309 48 E C 0.228 176.996 176.600 0.280 0.000 0.839 48 E CA 0.583 57.117 56.400 0.224 0.000 1.123 48 E CB -2.166 27.599 29.700 0.108 0.000 1.568 48 E HN 0.555 nan 8.360 nan 0.000 0.440 49 W N 1.226 122.682 121.300 0.260 0.000 2.342 49 W HA -0.190 4.470 4.660 -0.000 0.000 0.297 49 W C 2.235 178.776 176.519 0.037 0.000 1.213 49 W CA 2.239 59.665 57.345 0.135 0.000 1.251 49 W CB -0.058 29.487 29.460 0.141 0.000 1.136 49 W HN 0.043 nan 8.180 nan 0.000 0.526 50 T N -0.004 114.705 114.554 0.257 0.000 2.985 50 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 50 T C 1.705 176.379 174.700 -0.044 0.000 1.076 50 T CA 1.443 63.574 62.100 0.051 0.000 1.135 50 T CB -0.224 68.712 68.868 0.113 0.000 0.890 50 T HN 0.158 nan 8.240 nan 0.000 0.480 51 K N 1.232 121.643 120.400 0.019 0.000 2.057 51 K HA -0.061 4.258 4.320 -0.000 0.000 0.207 51 K C 2.473 179.028 176.600 -0.075 0.000 1.049 51 K CA 1.080 57.364 56.287 -0.005 0.000 0.931 51 K CB -0.043 32.478 32.500 0.035 0.000 0.714 51 K HN 0.112 nan 8.250 nan 0.000 0.440 52 R N 0.100 120.511 120.500 -0.148 0.000 2.096 52 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 52 R C 2.124 178.200 176.300 -0.373 0.000 1.127 52 R CA 1.350 57.302 56.100 -0.247 0.000 0.968 52 R CB -0.310 29.805 30.300 -0.308 0.000 0.861 52 R HN 0.291 nan 8.270 nan 0.000 0.440 53 A N 1.352 123.846 122.820 -0.543 0.000 1.908 53 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 53 A C 1.778 179.180 177.584 -0.303 0.000 1.181 53 A CA 1.838 53.556 52.037 -0.531 0.000 0.627 53 A CB -0.711 17.908 19.000 -0.635 0.000 0.818 53 A HN 0.415 nan 8.150 nan 0.000 0.445 54 N N 0.053 118.634 118.700 -0.197 0.000 2.094 54 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 54 N C 1.459 176.885 175.510 -0.140 0.000 1.023 54 N CA 1.844 54.816 53.050 -0.130 0.000 0.857 54 N CB -0.482 37.994 38.487 -0.018 0.000 1.013 54 N HN 0.678 nan 8.380 nan 0.000 0.426 55 D N 0.056 120.432 120.400 -0.041 0.000 2.137 55 D HA 0.054 4.693 4.640 -0.000 0.000 0.202 55 D C 1.770 178.104 176.300 0.058 0.000 0.970 55 D CA 0.753 54.834 54.000 0.135 0.000 0.837 55 D CB 0.200 41.090 40.800 0.151 0.000 0.981 55 D HN 0.124 nan 8.370 nan 0.000 0.475 56 R N -0.033 120.381 120.500 -0.143 0.000 2.189 56 R HA 0.134 4.474 4.340 -0.000 0.000 0.218 56 R C 2.209 178.362 176.300 -0.245 0.000 1.074 56 R CA 0.712 56.741 56.100 -0.118 0.000 0.991 56 R CB -0.114 30.042 30.300 -0.240 0.000 0.883 56 R HN 0.119 nan 8.270 nan 0.000 0.457 57 A N 0.651 123.181 122.820 -0.484 0.000 1.986 57 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 57 A C 1.477 178.778 177.584 -0.471 0.000 1.171 57 A CA 1.077 52.628 52.037 -0.809 0.000 0.640 57 A CB -0.820 17.881 19.000 -0.498 0.000 0.811 57 A HN 0.481 nan 8.150 nan 0.000 0.451 58 W N -0.481 120.701 121.300 -0.196 0.000 2.421 58 W HA -0.046 4.614 4.660 -0.000 0.000 0.270 58 W C 1.753 178.267 176.519 -0.009 0.000 1.233 58 W CA 0.991 58.188 57.345 -0.246 0.000 1.226 58 W CB 0.086 29.258 29.460 -0.481 0.000 1.121 58 W HN 0.074 nan 8.180 nan 0.000 0.579 59 K N -0.603 119.938 120.400 0.234 0.000 2.487 59 K HA 0.007 4.327 4.320 -0.000 0.000 0.192 59 K C 1.115 177.955 176.600 0.400 0.000 1.027 59 K CA 0.778 57.242 56.287 0.294 0.000 1.054 59 K CB -0.594 32.102 32.500 0.325 0.000 0.824 59 K HN 0.402 nan 8.250 nan 0.000 0.510 60 H N -0.440 118.797 119.070 0.279 0.000 2.470 60 H HA 0.093 4.648 4.556 -0.000 0.000 0.289 60 H C -0.077 175.394 175.328 0.238 0.000 1.033 60 H CA 0.447 56.629 56.048 0.224 0.000 1.331 60 H CB 0.497 30.343 29.762 0.139 0.000 1.414 60 H HN -0.202 nan 8.280 nan 0.000 0.545 61 K N 1.425 122.088 120.400 0.439 0.000 2.426 61 K HA 0.401 4.721 4.320 -0.000 0.000 0.254 61 K C -1.026 175.772 176.600 0.330 0.000 0.936 61 K CA -0.277 56.231 56.287 0.369 0.000 0.801 61 K CB 2.879 35.637 32.500 0.429 0.000 1.139 61 K HN 0.052 nan 8.250 nan 0.000 0.424 62 L N 2.961 124.353 121.223 0.281 0.000 2.333 62 L HA 0.552 4.891 4.340 -0.000 0.000 0.269 62 L C -0.020 176.889 176.870 0.066 0.000 1.010 62 L CA -1.253 53.681 54.840 0.157 0.000 0.818 62 L CB 1.329 43.445 42.059 0.095 0.000 1.306 62 L HN 0.306 nan 8.230 nan 0.000 0.430 63 L N 1.260 122.496 121.223 0.023 0.000 2.375 63 L HA 0.321 4.661 4.340 -0.000 0.000 0.271 63 L C -0.960 175.886 176.870 -0.040 0.000 1.107 63 L CA -0.296 54.568 54.840 0.040 0.000 0.806 63 L CB 0.538 42.629 42.059 0.052 0.000 1.146 63 L HN 0.354 nan 8.230 nan 0.000 0.447 64 Y N 2.552 122.898 120.300 0.077 0.000 2.320 64 Y HA 0.310 4.860 4.550 -0.000 0.000 0.334 64 Y C -1.762 174.154 175.900 0.026 0.000 1.055 64 Y CA -2.148 55.982 58.100 0.050 0.000 1.143 64 Y CB 0.641 39.147 38.460 0.077 0.000 1.193 64 Y HN 0.377 nan 8.280 nan 0.000 0.477 65 P HA 0.266 nan 4.420 nan 0.000 0.275 65 P C -0.738 176.627 177.300 0.110 0.000 1.228 65 P CA -0.386 62.773 63.100 0.098 0.000 0.786 65 P CB 1.103 32.834 31.700 0.052 0.000 0.927 66 R N 1.903 122.444 120.500 0.069 0.000 2.750 66 R HA 0.642 4.982 4.340 -0.000 0.000 0.281 66 R C -0.307 176.009 176.300 0.026 0.000 0.972 66 R CA -0.884 55.242 56.100 0.044 0.000 0.912 66 R CB 1.486 31.807 30.300 0.036 0.000 1.187 66 R HN 0.439 nan 8.270 nan 0.000 0.464 67 L N -1.699 119.534 121.223 0.017 0.000 2.327 67 L HA 0.835 5.175 4.340 -0.000 0.000 0.258 67 L C 0.385 177.259 176.870 0.006 0.000 1.024 67 L CA -1.125 53.722 54.840 0.011 0.000 0.825 67 L CB 1.038 43.104 42.059 0.012 0.000 1.386 67 L HN 0.713 nan 8.230 nan 0.000 0.417 68 A N 0.442 123.265 122.820 0.005 0.000 2.640 68 A HA -0.169 4.150 4.320 -0.000 0.000 0.300 68 A C 1.043 178.629 177.584 0.003 0.000 1.499 68 A CA 1.121 53.160 52.037 0.003 0.000 0.759 68 A CB -1.764 17.237 19.000 0.002 0.000 1.048 68 A HN 0.755 nan 8.150 nan 0.000 0.450 69 Q N -0.334 119.469 119.800 0.004 0.000 2.319 69 Q HA 0.095 4.435 4.340 -0.000 0.000 0.202 69 Q C 0.475 176.477 176.000 0.004 0.000 0.896 69 Q CA 0.826 56.632 55.803 0.005 0.000 0.942 69 Q CB 0.235 28.978 28.738 0.008 0.000 1.083 69 Q HN 0.901 nan 8.270 nan 0.000 0.510 70 D N -0.275 120.127 120.400 0.003 0.000 2.739 70 D HA -0.135 4.505 4.640 -0.000 0.000 0.240 70 D C -1.370 174.932 176.300 0.002 0.000 1.114 70 D CA 0.239 54.240 54.000 0.002 0.000 0.695 70 D CB -1.055 39.746 40.800 0.002 0.000 1.078 70 D HN -0.030 nan 8.370 nan 0.000 0.434 71 V N 0.606 120.521 119.914 0.003 0.000 2.604 71 V HA 0.573 4.692 4.120 -0.000 0.000 0.305 71 V C 0.969 177.063 176.094 0.001 0.000 1.043 71 V CA -0.058 62.244 62.300 0.002 0.000 0.888 71 V CB 2.034 33.860 31.823 0.005 0.000 0.995 71 V HN 0.271 nan 8.190 nan 0.000 0.429 72 E N 3.355 123.555 120.200 -0.000 0.000 3.701 72 E HA 0.490 4.840 4.350 -0.000 0.000 0.206 72 E C 0.427 177.025 176.600 -0.003 0.000 1.229 72 E CA 0.523 56.922 56.400 -0.002 0.000 1.573 72 E CB 0.967 30.666 29.700 -0.002 0.000 1.449 72 E HN 0.715 nan 8.360 nan 0.000 0.618 73 A N 2.548 125.366 122.820 -0.003 0.000 2.536 73 A HA 0.520 4.840 4.320 -0.000 0.000 0.329 73 A C -2.643 174.938 177.584 -0.004 0.000 1.321 73 A CA -1.424 50.610 52.037 -0.004 0.000 0.804 73 A CB 0.481 19.478 19.000 -0.005 0.000 1.126 73 A HN 0.063 nan 8.150 nan 0.000 0.480 74 P HA 0.073 nan 4.420 nan 0.000 0.265 74 P C -0.637 176.661 177.300 -0.004 0.000 1.187 74 P CA 0.402 63.501 63.100 -0.002 0.000 0.766 74 P CB 0.605 32.305 31.700 0.000 0.000 0.820 75 D N 1.219 121.616 120.400 -0.006 0.000 2.329 75 D HA 0.119 4.759 4.640 -0.000 0.000 0.232 75 D C 0.769 177.060 176.300 -0.015 0.000 1.088 75 D CA -0.337 53.655 54.000 -0.013 0.000 0.835 75 D CB 0.619 41.410 40.800 -0.015 0.000 1.078 75 D HN 0.272 nan 8.370 nan 0.000 0.495 76 T N -0.066 114.475 114.554 -0.021 0.000 3.129 76 T HA 0.075 4.424 4.350 -0.000 0.000 0.251 76 T C 0.954 175.617 174.700 -0.060 0.000 1.117 76 T CA -0.191 61.893 62.100 -0.026 0.000 1.034 76 T CB -0.314 68.550 68.868 -0.008 0.000 0.968 76 T HN 0.286 nan 8.240 nan 0.000 0.526 77 S N 0.526 116.190 115.700 -0.061 0.000 2.585 77 S HA 0.564 5.034 4.470 -0.000 0.000 0.273 77 S C -0.009 174.561 174.600 -0.051 0.000 1.339 77 S CA -0.418 57.737 58.200 -0.074 0.000 1.028 77 S CB 1.335 64.492 63.200 -0.071 0.000 0.906 77 S HN 0.428 nan 8.310 nan 0.000 0.528 78 T N -0.047 114.476 114.554 -0.051 0.000 2.665 78 T HA 0.507 4.857 4.350 -0.000 0.000 0.303 78 T C -2.193 172.505 174.700 -0.004 0.000 1.334 78 T CA -0.680 61.406 62.100 -0.022 0.000 1.011 78 T CB 1.598 70.453 68.868 -0.022 0.000 1.573 78 T HN 0.881 nan 8.240 nan 0.000 0.492 79 E N 0.640 120.856 120.200 0.027 0.000 2.331 79 E HA 0.668 5.018 4.350 -0.000 0.000 0.275 79 E C -1.784 174.881 176.600 0.108 0.000 0.895 79 E CA -0.694 55.745 56.400 0.065 0.000 0.753 79 E CB 2.000 31.735 29.700 0.057 0.000 1.216 79 E HN 0.576 nan 8.360 nan 0.000 0.434 80 I N 5.622 126.302 120.570 0.183 0.000 2.548 80 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 80 I C -0.556 175.810 176.117 0.416 0.000 1.103 80 I CA -0.496 60.969 61.300 0.274 0.000 1.049 80 I CB 0.855 39.036 38.000 0.302 0.000 1.232 80 I HN 0.859 nan 8.210 nan 0.000 0.429 81 L N 7.961 129.372 121.223 0.314 0.000 3.678 81 L HA -0.269 4.071 4.340 -0.000 0.000 0.425 81 L C 1.105 178.093 176.870 0.195 0.000 1.240 81 L CA 0.848 55.858 54.840 0.283 0.000 0.876 81 L CB -1.813 40.484 42.059 0.398 0.000 1.766 81 L HN 1.143 nan 8.230 nan 0.000 0.917 82 G N -1.697 107.169 108.800 0.110 0.000 2.205 82 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.261 82 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.261 82 G C 0.056 174.917 174.900 -0.065 0.000 0.980 82 G CA 0.601 45.695 45.100 -0.011 0.000 0.632 82 G HN 0.666 nan 8.290 nan 0.000 0.533 83 H N 1.355 120.504 119.070 0.130 0.000 2.604 83 H HA 0.507 5.063 4.556 -0.000 0.000 0.306 83 H C 0.288 175.636 175.328 0.033 0.000 1.075 83 H CA -0.286 55.812 56.048 0.083 0.000 1.357 83 H CB 0.878 30.690 29.762 0.083 0.000 1.426 83 H HN 0.079 nan 8.280 nan 0.000 0.470 84 K N 5.218 125.681 120.400 0.105 0.000 2.285 84 K HA 0.269 4.589 4.320 -0.000 0.000 0.286 84 K C 0.099 176.703 176.600 0.008 0.000 1.072 84 K CA -0.220 56.091 56.287 0.040 0.000 0.913 84 K CB 0.881 33.389 32.500 0.012 0.000 1.067 84 K HN 0.649 nan 8.250 nan 0.000 0.479 85 I N -1.308 119.244 120.570 -0.031 0.000 2.846 85 I HA 0.369 4.539 4.170 -0.000 0.000 0.307 85 I C 0.855 176.890 176.117 -0.137 0.000 1.053 85 I CA -1.098 60.149 61.300 -0.087 0.000 1.050 85 I CB 1.988 39.922 38.000 -0.111 0.000 1.239 85 I HN 0.243 nan 8.210 nan 0.000 0.439 86 K N 3.133 123.408 120.400 -0.208 0.000 2.296 86 K HA 0.433 4.752 4.320 -0.000 0.000 0.200 86 K C 0.109 176.562 176.600 -0.244 0.000 1.048 86 K CA 1.087 57.201 56.287 -0.289 0.000 0.966 86 K CB 0.126 32.273 32.500 -0.589 0.000 0.754 86 K HN 0.867 nan 8.250 nan 0.000 0.466 87 A N 0.286 122.934 122.820 -0.285 0.000 2.606 87 A HA 0.482 4.802 4.320 -0.000 0.000 0.293 87 A C -2.727 174.541 177.584 -0.527 0.000 1.082 87 A CA -1.241 50.541 52.037 -0.425 0.000 0.685 87 A CB 1.265 19.846 19.000 -0.698 0.000 1.284 87 A HN 0.066 nan 8.150 nan 0.000 0.408 88 P HA 0.315 nan 4.420 nan 0.000 0.226 88 P C -1.054 176.191 177.300 -0.093 0.000 1.758 88 P CA 0.384 63.383 63.100 -0.168 0.000 0.896 88 P CB -1.308 30.370 31.700 -0.037 0.000 1.784 89 F N 0.036 119.939 119.950 -0.078 0.000 2.591 89 F HA 0.705 5.232 4.527 -0.000 0.000 0.309 89 F C -0.419 175.271 175.800 -0.183 0.000 1.098 89 F CA -1.896 56.002 58.000 -0.169 0.000 0.937 89 F CB 1.277 40.112 39.000 -0.275 0.000 1.250 89 F HN -0.153 nan 8.300 nan 0.000 0.447 90 I N 0.387 120.959 120.570 0.004 0.000 3.067 90 I HA 0.700 4.870 4.170 -0.000 0.000 0.312 90 I C -0.933 175.157 176.117 -0.045 0.000 1.073 90 I CA -1.436 59.807 61.300 -0.095 0.000 1.016 90 I CB 2.109 39.940 38.000 -0.282 0.000 1.227 90 I HN 0.772 nan 8.210 nan 0.000 0.456 91 M N 3.579 123.149 119.600 -0.049 0.000 2.188 91 M HA 0.527 5.007 4.480 -0.000 0.000 0.354 91 M C -0.054 176.283 176.300 0.062 0.000 1.342 91 M CA 0.048 55.341 55.300 -0.013 0.000 1.117 91 M CB 0.605 33.205 32.600 0.001 0.000 1.670 91 M HN 0.774 nan 8.290 nan 0.000 0.466 92 A N 7.676 130.545 122.820 0.082 0.000 2.386 92 A HA 0.593 4.913 4.320 -0.000 0.000 0.248 92 A C -2.378 175.235 177.584 0.048 0.000 1.082 92 A CA -1.156 50.979 52.037 0.164 0.000 0.789 92 A CB -0.748 18.316 19.000 0.108 0.000 1.025 92 A HN 0.696 nan 8.150 nan 0.000 0.490 93 P HA 0.402 nan 4.420 nan 0.000 0.276 93 P C -0.979 176.288 177.300 -0.055 0.000 1.253 93 P CA 0.525 63.576 63.100 -0.081 0.000 0.766 93 P CB 0.467 32.044 31.700 -0.205 0.000 0.845 94 I N 2.476 123.093 120.570 0.078 0.000 2.571 94 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 94 I C 0.867 177.136 176.117 0.254 0.000 1.115 94 I CA -0.861 60.506 61.300 0.112 0.000 1.045 94 I CB 2.356 40.353 38.000 -0.004 0.000 1.238 94 I HN 0.218 nan 8.210 nan 0.000 0.424 95 A N 4.336 127.286 122.820 0.216 0.000 2.218 95 A HA 0.428 4.748 4.320 -0.000 0.000 0.209 95 A C 1.372 179.134 177.584 0.296 0.000 1.168 95 A CA 0.870 53.043 52.037 0.227 0.000 0.804 95 A CB 0.041 19.168 19.000 0.212 0.000 0.834 95 A HN 0.741 nan 8.150 nan 0.000 0.482 96 A N -1.008 122.015 122.820 0.340 0.000 2.713 96 A HA 0.323 4.642 4.320 -0.000 0.000 0.296 96 A C 0.950 178.759 177.584 0.375 0.000 1.255 96 A CA -0.312 51.979 52.037 0.423 0.000 0.955 96 A CB -0.886 18.355 19.000 0.401 0.000 1.149 96 A HN 0.613 nan 8.150 nan 0.000 0.538 97 H N -0.289 118.871 119.070 0.150 0.000 2.421 97 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 97 H C 2.247 177.632 175.328 0.096 0.000 1.087 97 H CA 1.127 57.234 56.048 0.098 0.000 1.330 97 H CB 0.210 30.000 29.762 0.046 0.000 1.388 97 H HN 0.604 nan 8.280 nan 0.000 0.526 98 G N 0.931 109.801 108.800 0.116 0.000 2.535 98 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 98 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 98 G C 1.706 176.710 174.900 0.174 0.000 1.122 98 G CA 0.114 45.134 45.100 -0.134 0.000 0.769 98 G HN 0.264 nan 8.290 nan 0.000 0.549 99 L N 0.004 121.398 121.223 0.284 0.000 2.201 99 L HA 0.033 4.373 4.340 -0.000 0.000 0.212 99 L C 3.131 180.234 176.870 0.387 0.000 1.105 99 L CA 0.884 55.822 54.840 0.162 0.000 0.775 99 L CB -0.160 41.988 42.059 0.148 0.000 0.913 99 L HN 0.319 nan 8.230 nan 0.000 0.440 100 A N -1.866 121.144 122.820 0.316 0.000 1.997 100 A HA 0.017 4.337 4.320 -0.000 0.000 0.212 100 A C 0.549 178.354 177.584 0.368 0.000 1.178 100 A CA 0.565 52.797 52.037 0.324 0.000 0.698 100 A CB -0.022 19.111 19.000 0.222 0.000 0.842 100 A HN 0.485 nan 8.150 nan 0.000 0.458 101 H N -2.856 116.338 119.070 0.206 0.000 3.094 101 H HA 0.298 4.854 4.556 -0.000 0.000 0.346 101 H C 1.027 176.424 175.328 0.114 0.000 1.238 101 H CA 0.204 56.346 56.048 0.157 0.000 1.209 101 H CB 1.088 30.925 29.762 0.126 0.000 1.911 101 H HN 0.047 nan 8.280 nan 0.000 0.540 102 T N -0.779 113.699 114.554 -0.127 0.000 2.962 102 T HA -0.167 4.183 4.350 -0.000 0.000 0.270 102 T C 1.629 176.380 174.700 0.085 0.000 1.088 102 T CA 1.525 63.612 62.100 -0.022 0.000 1.127 102 T CB -0.553 68.266 68.868 -0.082 0.000 0.883 102 T HN 0.675 nan 8.240 nan 0.000 0.493 103 T N -1.068 113.693 114.554 0.344 0.000 3.118 103 T HA 0.215 4.565 4.350 -0.000 0.000 0.260 103 T C 0.815 175.577 174.700 0.104 0.000 1.139 103 T CA -0.116 62.117 62.100 0.221 0.000 1.085 103 T CB -0.406 68.614 68.868 0.252 0.000 0.934 103 T HN 0.617 nan 8.240 nan 0.000 0.518 104 K N 0.313 120.777 120.400 0.107 0.000 1.898 104 K HA -0.261 4.059 4.320 -0.000 0.000 0.256 104 K C 0.829 177.437 176.600 0.013 0.000 1.652 104 K CA 1.515 57.816 56.287 0.024 0.000 0.589 104 K CB -1.094 31.331 32.500 -0.125 0.000 0.785 104 K HN 0.252 nan 8.250 nan 0.000 0.824 105 E N 0.443 120.551 120.200 -0.152 0.000 2.268 105 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 105 E C 1.770 178.246 176.600 -0.207 0.000 0.995 105 E CA 1.356 57.512 56.400 -0.407 0.000 0.836 105 E CB -0.089 29.322 29.700 -0.482 0.000 0.763 105 E HN 0.509 nan 8.360 nan 0.000 0.491 106 A N 0.538 123.286 122.820 -0.120 0.000 1.969 106 A HA -0.012 4.307 4.320 -0.000 0.000 0.218 106 A C 2.369 179.921 177.584 -0.054 0.000 1.169 106 A CA 1.506 53.482 52.037 -0.101 0.000 0.635 106 A CB -1.007 17.940 19.000 -0.089 0.000 0.810 106 A HN 0.355 nan 8.150 nan 0.000 0.445 107 G N -0.769 108.038 108.800 0.011 0.000 2.433 107 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 107 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 107 G C 1.579 176.545 174.900 0.109 0.000 1.186 107 G CA 1.654 46.801 45.100 0.078 0.000 0.779 107 G HN 0.418 nan 8.290 nan 0.000 0.543 108 T N 1.734 116.347 114.554 0.099 0.000 2.788 108 T HA 0.033 4.383 4.350 -0.000 0.000 0.268 108 T C 2.793 177.535 174.700 0.070 0.000 1.044 108 T CA 1.440 63.620 62.100 0.134 0.000 1.139 108 T CB -0.361 68.658 68.868 0.251 0.000 0.867 108 T HN 0.375 nan 8.240 nan 0.000 0.454 109 A N 1.863 124.673 122.820 -0.017 0.000 1.908 109 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 109 A C 2.257 179.815 177.584 -0.043 0.000 1.181 109 A CA 2.032 54.039 52.037 -0.050 0.000 0.627 109 A CB -0.548 18.387 19.000 -0.107 0.000 0.818 109 A HN 0.357 nan 8.150 nan 0.000 0.445 110 R N 0.177 120.630 120.500 -0.079 0.000 2.073 110 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 110 R C 2.198 178.469 176.300 -0.048 0.000 1.134 110 R CA 2.082 58.059 56.100 -0.206 0.000 0.952 110 R CB -0.928 29.086 30.300 -0.478 0.000 0.850 110 R HN 0.374 nan 8.270 nan 0.000 0.433 111 A N -0.178 122.781 122.820 0.232 0.000 1.892 111 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 111 A C 2.378 180.191 177.584 0.381 0.000 1.188 111 A CA 2.003 54.337 52.037 0.495 0.000 0.631 111 A CB -0.858 18.409 19.000 0.445 0.000 0.822 111 A HN 0.219 nan 8.150 nan 0.000 0.447 112 V N 0.735 120.776 119.914 0.211 0.000 2.358 112 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 112 V C 3.020 179.226 176.094 0.186 0.000 1.047 112 V CA 2.371 64.778 62.300 0.179 0.000 1.035 112 V CB -0.781 31.085 31.823 0.072 0.000 0.658 112 V HN 0.833 nan 8.190 nan 0.000 0.452 113 S N -0.507 115.251 115.700 0.097 0.000 2.387 113 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 113 S C 1.808 176.460 174.600 0.087 0.000 1.026 113 S CA 1.072 59.305 58.200 0.055 0.000 0.972 113 S CB -0.395 62.796 63.200 -0.015 0.000 0.814 113 S HN 0.618 nan 8.310 nan 0.000 0.477 114 E N 0.707 120.980 120.200 0.122 0.000 2.118 114 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 114 E C 1.705 178.522 176.600 0.361 0.000 0.992 114 E CA 1.079 57.584 56.400 0.176 0.000 0.804 114 E CB -0.408 29.389 29.700 0.163 0.000 0.741 114 E HN 0.715 nan 8.360 nan 0.000 0.458 115 F N 0.683 120.851 119.950 0.363 0.000 2.186 115 F HA 0.012 4.539 4.527 -0.000 0.000 0.299 115 F C 1.308 177.177 175.800 0.116 0.000 1.090 115 F CA 1.824 59.993 58.000 0.282 0.000 1.307 115 F CB 0.241 39.313 39.000 0.119 0.000 1.019 115 F HN 0.123 nan 8.300 nan 0.000 0.489 116 G N 0.794 109.634 108.800 0.066 0.000 2.237 116 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.153 116 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.153 116 G C 0.111 174.999 174.900 -0.021 0.000 1.039 116 G CA 0.176 45.227 45.100 -0.083 0.000 0.719 116 G HN 0.662 nan 8.290 nan 0.000 0.491 117 T N -0.980 113.643 114.554 0.115 0.000 2.645 117 T HA 0.762 5.112 4.350 -0.000 0.000 0.273 117 T C -0.055 174.585 174.700 -0.099 0.000 0.960 117 T CA -0.572 61.535 62.100 0.011 0.000 1.051 117 T CB 1.107 70.019 68.868 0.075 0.000 1.366 117 T HN 0.451 nan 8.240 nan 0.000 0.536 118 I N 2.224 122.643 120.570 -0.252 0.000 2.385 118 I HA 0.431 4.601 4.170 -0.000 0.000 0.294 118 I C -0.195 175.738 176.117 -0.307 0.000 0.988 118 I CA -0.641 60.397 61.300 -0.438 0.000 1.265 118 I CB 1.578 39.006 38.000 -0.954 0.000 1.388 118 I HN 0.511 nan 8.210 nan 0.000 0.480 119 M N 5.945 125.402 119.600 -0.239 0.000 2.129 119 M HA 0.318 4.798 4.480 -0.000 0.000 0.348 119 M C -0.733 175.485 176.300 -0.137 0.000 1.116 119 M CA 0.231 55.447 55.300 -0.140 0.000 1.022 119 M CB 1.011 33.554 32.600 -0.095 0.000 1.599 119 M HN 0.414 nan 8.290 nan 0.000 0.449 120 S N 6.436 122.096 115.700 -0.068 0.000 2.452 120 S HA 0.565 5.035 4.470 -0.000 0.000 0.284 120 S C -0.259 174.273 174.600 -0.113 0.000 1.171 120 S CA -0.563 57.635 58.200 -0.004 0.000 1.064 120 S CB -0.021 63.246 63.200 0.113 0.000 0.967 120 S HN 0.696 nan 8.310 nan 0.000 0.484 121 I N 2.576 122.987 120.570 -0.265 0.000 2.321 121 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 121 I C 0.606 176.494 176.117 -0.381 0.000 0.998 121 I CA -0.339 60.700 61.300 -0.435 0.000 1.227 121 I CB 1.522 38.987 38.000 -0.890 0.000 1.368 121 I HN 0.484 nan 8.210 nan 0.000 0.466 122 S N 4.468 120.041 115.700 -0.212 0.000 2.533 122 S HA 0.229 4.699 4.470 -0.000 0.000 0.282 122 S C 1.359 175.833 174.600 -0.211 0.000 1.304 122 S CA -0.093 58.019 58.200 -0.146 0.000 1.063 122 S CB 1.127 64.333 63.200 0.010 0.000 0.881 122 S HN 0.742 nan 8.310 nan 0.000 0.493 123 A N 4.733 127.348 122.820 -0.342 0.000 2.076 123 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 123 A C 0.993 178.215 177.584 -0.604 0.000 1.160 123 A CA 1.329 53.083 52.037 -0.471 0.000 0.653 123 A CB -0.665 17.872 19.000 -0.772 0.000 0.801 123 A HN 0.963 nan 8.150 nan 0.000 0.455 124 Y N 0.296 120.654 120.300 0.098 0.000 2.532 124 Y HA 0.266 4.816 4.550 -0.000 0.000 0.283 124 Y C 1.028 176.990 175.900 0.104 0.000 1.181 124 Y CA -0.367 57.795 58.100 0.104 0.000 1.256 124 Y CB -0.334 38.188 38.460 0.103 0.000 1.112 124 Y HN 0.045 nan 8.280 nan 0.000 0.521 125 S N 0.675 116.442 115.700 0.110 0.000 2.558 125 S HA 0.004 4.474 4.470 -0.000 0.000 0.287 125 S C 1.699 176.380 174.600 0.134 0.000 1.321 125 S CA 0.397 58.654 58.200 0.094 0.000 1.048 125 S CB 0.981 64.169 63.200 -0.020 0.000 0.844 125 S HN 0.708 nan 8.310 nan 0.000 0.512 126 G N 1.550 110.433 108.800 0.139 0.000 2.418 126 G HA2 0.121 4.081 3.960 -0.000 0.000 0.217 126 G HA3 0.121 4.081 3.960 -0.000 0.000 0.217 126 G C 0.506 175.391 174.900 -0.025 0.000 1.158 126 G CA 0.604 45.744 45.100 0.067 0.000 0.771 126 G HN 0.945 nan 8.290 nan 0.000 0.545 127 A N 0.265 123.052 122.820 -0.056 0.000 2.332 127 A HA 0.563 4.883 4.320 -0.000 0.000 0.258 127 A C 0.937 178.520 177.584 -0.001 0.000 1.087 127 A CA 0.370 52.374 52.037 -0.056 0.000 0.802 127 A CB 0.053 18.999 19.000 -0.090 0.000 1.042 127 A HN 0.613 nan 8.150 nan 0.000 0.489 128 T N -1.179 113.377 114.554 0.003 0.000 2.860 128 T HA 0.228 4.578 4.350 -0.000 0.000 0.299 128 T C 0.764 175.506 174.700 0.069 0.000 1.045 128 T CA 0.304 62.435 62.100 0.052 0.000 1.071 128 T CB 0.181 69.068 68.868 0.032 0.000 0.985 128 T HN 0.619 nan 8.240 nan 0.000 0.537 129 F N 2.085 122.065 119.950 0.049 0.000 2.161 129 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 129 F C 2.408 178.235 175.800 0.045 0.000 1.089 129 F CA 1.798 59.845 58.000 0.078 0.000 1.282 129 F CB -0.109 38.987 39.000 0.160 0.000 1.010 129 F HN 0.725 nan 8.300 nan 0.000 0.485 130 E N 0.466 120.559 120.200 -0.179 0.000 2.106 130 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 130 E C 1.859 178.300 176.600 -0.265 0.000 0.984 130 E CA 1.513 57.761 56.400 -0.253 0.000 0.806 130 E CB -0.883 28.782 29.700 -0.058 0.000 0.750 130 E HN 0.604 nan 8.360 nan 0.000 0.458 131 E N 0.831 120.922 120.200 -0.182 0.000 2.047 131 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 131 E C 2.324 178.798 176.600 -0.209 0.000 0.987 131 E CA 0.928 57.236 56.400 -0.154 0.000 0.799 131 E CB -0.138 29.504 29.700 -0.096 0.000 0.752 131 E HN 0.236 nan 8.360 nan 0.000 0.449 132 I N 0.531 120.946 120.570 -0.259 0.000 2.179 132 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 132 I C 2.658 178.561 176.117 -0.356 0.000 1.088 132 I CA 0.878 62.018 61.300 -0.267 0.000 1.357 132 I CB -0.299 37.576 38.000 -0.208 0.000 1.051 132 I HN 0.085 nan 8.210 nan 0.000 0.409 133 S N 0.417 115.726 115.700 -0.651 0.000 2.383 133 S HA -0.281 4.188 4.470 -0.000 0.000 0.229 133 S C 2.012 176.437 174.600 -0.292 0.000 1.030 133 S CA 1.958 59.806 58.200 -0.586 0.000 1.002 133 S CB -0.261 62.371 63.200 -0.946 0.000 0.829 133 S HN 0.477 nan 8.310 nan 0.000 0.467 134 E N -0.067 119.977 120.200 -0.261 0.000 2.110 134 E HA -0.054 4.295 4.350 -0.000 0.000 0.193 134 E C 2.069 178.567 176.600 -0.170 0.000 0.988 134 E CA 1.194 57.490 56.400 -0.174 0.000 0.804 134 E CB -0.777 28.836 29.700 -0.145 0.000 0.745 134 E HN 0.624 nan 8.360 nan 0.000 0.458 135 G N 0.771 109.461 108.800 -0.184 0.000 2.402 135 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 135 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 135 G C 1.526 176.322 174.900 -0.173 0.000 1.162 135 G CA 0.644 45.632 45.100 -0.187 0.000 0.777 135 G HN 0.215 nan 8.290 nan 0.000 0.539 136 L N -0.142 120.995 121.223 -0.143 0.000 2.141 136 L HA 0.013 4.353 4.340 -0.000 0.000 0.209 136 L C 1.445 178.266 176.870 -0.081 0.000 1.094 136 L CA 0.669 55.452 54.840 -0.095 0.000 0.763 136 L CB -0.553 41.471 42.059 -0.058 0.000 0.908 136 L HN 0.430 nan 8.230 nan 0.000 0.437 137 N N -0.025 118.620 118.700 -0.092 0.000 2.714 137 N HA -0.258 4.482 4.740 -0.000 0.000 0.252 137 N C 0.851 176.340 175.510 -0.034 0.000 1.014 137 N CA 0.145 53.152 53.050 -0.072 0.000 0.735 137 N CB -0.629 37.802 38.487 -0.094 0.000 0.924 137 N HN 0.638 nan 8.380 nan 0.000 0.540 138 G N -1.741 107.054 108.800 -0.007 0.000 2.217 138 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.246 138 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.246 138 G C 0.492 175.415 174.900 0.039 0.000 0.990 138 G CA 0.382 45.497 45.100 0.025 0.000 0.627 138 G HN 0.828 nan 8.290 nan 0.000 0.522 139 G N 1.126 109.937 108.800 0.019 0.000 2.614 139 G HA2 0.508 4.468 3.960 -0.000 0.000 0.239 139 G HA3 0.508 4.468 3.960 -0.000 0.000 0.239 139 G C -1.321 173.607 174.900 0.046 0.000 1.240 139 G CA 0.036 45.150 45.100 0.022 0.000 0.842 139 G HN 0.355 nan 8.290 nan 0.000 0.584 140 P HA 0.215 nan 4.420 nan 0.000 0.271 140 P C -0.618 176.656 177.300 -0.043 0.000 1.216 140 P CA -0.007 63.120 63.100 0.046 0.000 0.776 140 P CB 0.965 32.668 31.700 0.005 0.000 0.881 141 R N 1.856 122.392 120.500 0.060 0.000 2.651 141 R HA 0.503 4.843 4.340 -0.000 0.000 0.278 141 R C -1.659 174.835 176.300 0.324 0.000 1.010 141 R CA -0.513 55.626 56.100 0.065 0.000 0.896 141 R CB 0.519 30.895 30.300 0.127 0.000 1.211 141 R HN 0.331 nan 8.270 nan 0.000 0.456 142 W N 1.561 122.886 121.300 0.042 0.000 2.647 142 W HA 0.607 5.267 4.660 -0.000 0.000 0.353 142 W C -0.738 175.821 176.519 0.066 0.000 1.080 142 W CA -1.428 55.987 57.345 0.116 0.000 1.208 142 W CB 1.019 30.538 29.460 0.099 0.000 1.396 142 W HN 0.447 nan 8.180 nan 0.000 0.573 143 F N 1.765 121.834 119.950 0.198 0.000 2.507 143 F HA 0.253 4.780 4.527 -0.000 0.000 0.325 143 F C 0.383 176.171 175.800 -0.020 0.000 1.116 143 F CA -0.825 57.203 58.000 0.047 0.000 0.930 143 F CB 1.808 40.794 39.000 -0.023 0.000 1.146 143 F HN 0.012 nan 8.300 nan 0.000 0.447 144 Q N 6.210 126.039 119.800 0.047 0.000 2.293 144 Q HA 0.570 4.910 4.340 -0.000 0.000 0.261 144 Q C -1.154 174.789 176.000 -0.096 0.000 0.960 144 Q CA -0.601 55.158 55.803 -0.074 0.000 0.882 144 Q CB 1.914 30.532 28.738 -0.200 0.000 1.275 144 Q HN 0.845 nan 8.270 nan 0.000 0.445 145 I N 0.075 120.590 120.570 -0.092 0.000 2.846 145 I HA 0.540 4.710 4.170 -0.000 0.000 0.307 145 I C -1.346 174.715 176.117 -0.093 0.000 1.053 145 I CA -1.160 60.131 61.300 -0.015 0.000 1.050 145 I CB 1.697 39.724 38.000 0.045 0.000 1.239 145 I HN 0.373 nan 8.210 nan 0.000 0.439 146 Y N 2.887 123.402 120.300 0.357 0.000 2.352 146 Y HA 0.502 5.052 4.550 -0.000 0.000 0.326 146 Y C 0.402 176.376 175.900 0.124 0.000 1.166 146 Y CA -1.133 57.061 58.100 0.156 0.000 1.182 146 Y CB 1.070 39.536 38.460 0.010 0.000 1.216 146 Y HN 0.361 nan 8.280 nan 0.000 0.474 147 M N 2.500 122.238 119.600 0.230 0.000 2.246 147 M HA 0.203 4.682 4.480 -0.000 0.000 0.350 147 M C 0.240 176.613 176.300 0.122 0.000 1.406 147 M CA -0.161 55.219 55.300 0.133 0.000 1.089 147 M CB -0.097 32.557 32.600 0.090 0.000 1.782 147 M HN 0.821 nan 8.290 nan 0.000 0.457 148 A N 4.646 127.524 122.820 0.097 0.000 2.304 148 A HA 0.279 4.599 4.320 -0.000 0.000 0.271 148 A C 1.140 178.745 177.584 0.036 0.000 1.091 148 A CA -0.392 51.686 52.037 0.068 0.000 0.812 148 A CB 0.553 19.598 19.000 0.074 0.000 1.056 148 A HN 0.897 nan 8.150 nan 0.000 0.489 149 K N 0.169 120.583 120.400 0.024 0.000 2.097 149 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 149 K C 0.193 176.799 176.600 0.010 0.000 1.049 149 K CA 1.150 57.445 56.287 0.013 0.000 0.933 149 K CB 0.054 32.558 32.500 0.008 0.000 0.717 149 K HN 0.789 nan 8.250 nan 0.000 0.442 150 D N 1.274 121.682 120.400 0.013 0.000 2.316 150 D HA -0.028 4.612 4.640 -0.000 0.000 0.245 150 D C 0.016 176.311 176.300 -0.008 0.000 1.171 150 D CA -0.086 53.918 54.000 0.006 0.000 0.856 150 D CB 1.059 41.868 40.800 0.015 0.000 1.090 150 D HN 0.001 nan 8.370 nan 0.000 0.476 151 D N 2.896 123.284 120.400 -0.020 0.000 2.123 151 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 151 D C 1.580 177.835 176.300 -0.076 0.000 0.992 151 D CA 1.147 55.120 54.000 -0.046 0.000 0.833 151 D CB 0.161 40.936 40.800 -0.042 0.000 0.954 151 D HN 0.487 nan 8.370 nan 0.000 0.455 152 Q N 0.839 120.606 119.800 -0.056 0.000 2.119 152 Q HA -0.163 4.177 4.340 -0.000 0.000 0.201 152 Q C 2.012 177.961 176.000 -0.084 0.000 0.972 152 Q CA 1.489 57.249 55.803 -0.071 0.000 0.847 152 Q CB -0.277 28.442 28.738 -0.032 0.000 0.903 152 Q HN 0.374 nan 8.270 nan 0.000 0.433 153 Q N -0.281 119.496 119.800 -0.039 0.000 2.096 153 Q HA -0.224 4.115 4.340 -0.000 0.000 0.204 153 Q C 1.520 177.473 176.000 -0.078 0.000 0.982 153 Q CA 1.953 57.745 55.803 -0.017 0.000 0.850 153 Q CB -0.137 28.626 28.738 0.042 0.000 0.901 153 Q HN 0.613 nan 8.270 nan 0.000 0.422 154 N N -0.419 118.231 118.700 -0.083 0.000 2.069 154 N HA -0.161 4.578 4.740 -0.000 0.000 0.191 154 N C 1.833 177.203 175.510 -0.233 0.000 1.031 154 N CA 1.396 54.376 53.050 -0.115 0.000 0.852 154 N CB -0.065 38.367 38.487 -0.092 0.000 1.018 154 N HN 0.189 nan 8.380 nan 0.000 0.423 155 R N 0.611 120.913 120.500 -0.331 0.000 2.081 155 R HA -0.096 4.243 4.340 -0.000 0.000 0.235 155 R C 1.203 177.302 176.300 -0.335 0.000 1.131 155 R CA 1.213 56.983 56.100 -0.550 0.000 0.960 155 R CB -0.209 29.744 30.300 -0.578 0.000 0.856 155 R HN 0.310 nan 8.270 nan 0.000 0.436 156 D N 0.686 120.890 120.400 -0.326 0.000 2.097 156 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 156 D C 1.945 177.803 176.300 -0.736 0.000 0.984 156 D CA 1.047 54.742 54.000 -0.509 0.000 0.826 156 D CB -0.138 40.335 40.800 -0.544 0.000 0.973 156 D HN 0.178 nan 8.370 nan 0.000 0.460 157 I N 0.551 120.788 120.570 -0.554 0.000 2.226 157 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 157 I C 2.372 178.282 176.117 -0.344 0.000 1.100 157 I CA 0.622 61.669 61.300 -0.421 0.000 1.374 157 I CB -0.123 37.772 38.000 -0.175 0.000 1.057 157 I HN -0.019 nan 8.210 nan 0.000 0.413 158 L N 0.241 121.314 121.223 -0.250 0.000 2.042 158 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 158 L C 2.180 178.935 176.870 -0.192 0.000 1.076 158 L CA 1.357 56.092 54.840 -0.176 0.000 0.749 158 L CB -0.741 41.292 42.059 -0.043 0.000 0.893 158 L HN 0.256 nan 8.230 nan 0.000 0.432 159 D N -0.317 119.985 120.400 -0.163 0.000 2.097 159 D HA -0.221 4.419 4.640 -0.000 0.000 0.195 159 D C 1.988 178.142 176.300 -0.244 0.000 0.989 159 D CA 1.300 55.209 54.000 -0.153 0.000 0.827 159 D CB -0.132 40.605 40.800 -0.106 0.000 0.966 159 D HN 0.286 nan 8.370 nan 0.000 0.456 160 E N 1.173 121.176 120.200 -0.329 0.000 2.049 160 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 160 E C 1.873 178.148 176.600 -0.542 0.000 1.007 160 E CA 1.950 58.151 56.400 -0.332 0.000 0.809 160 E CB -0.433 29.101 29.700 -0.277 0.000 0.749 160 E HN 0.166 nan 8.360 nan 0.000 0.450 161 A N 0.730 123.111 122.820 -0.731 0.000 1.877 161 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 161 A C 2.250 179.444 177.584 -0.650 0.000 1.186 161 A CA 2.017 53.326 52.037 -1.214 0.000 0.620 161 A CB -0.709 17.602 19.000 -1.148 0.000 0.822 161 A HN 0.314 nan 8.150 nan 0.000 0.443 162 K N 0.220 120.399 120.400 -0.368 0.000 2.057 162 K HA -0.161 4.158 4.320 -0.000 0.000 0.207 162 K C 2.345 178.844 176.600 -0.169 0.000 1.049 162 K CA 1.824 57.993 56.287 -0.197 0.000 0.931 162 K CB -0.218 32.199 32.500 -0.138 0.000 0.714 162 K HN 0.615 nan 8.250 nan 0.000 0.440 163 S N 0.657 116.239 115.700 -0.197 0.000 2.399 163 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 163 S C 1.116 175.614 174.600 -0.170 0.000 1.022 163 S CA 1.425 59.539 58.200 -0.143 0.000 0.983 163 S CB -0.260 62.871 63.200 -0.116 0.000 0.803 163 S HN 0.263 nan 8.310 nan 0.000 0.480 164 D N 1.635 121.817 120.400 -0.363 0.000 2.358 164 D HA 0.243 4.883 4.640 -0.000 0.000 0.241 164 D C 1.438 177.677 176.300 -0.103 0.000 1.094 164 D CA 0.832 54.520 54.000 -0.520 0.000 0.907 164 D CB -0.438 39.521 40.800 -1.402 0.000 0.893 164 D HN 0.659 nan 8.370 nan 0.000 0.528 165 G N 0.293 109.082 108.800 -0.018 0.000 2.148 165 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.254 165 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.254 165 G C 0.604 175.619 174.900 0.190 0.000 0.981 165 G CA 0.151 45.316 45.100 0.110 0.000 0.670 165 G HN 0.632 nan 8.290 nan 0.000 0.528 166 A N 0.249 123.179 122.820 0.184 0.000 2.565 166 A HA 0.543 4.863 4.320 -0.000 0.000 0.237 166 A C 1.524 179.267 177.584 0.265 0.000 1.053 166 A CA 1.704 53.939 52.037 0.331 0.000 0.755 166 A CB 0.177 19.348 19.000 0.284 0.000 0.980 166 A HN 1.553 nan 8.150 nan 0.000 0.506 167 T N -0.990 113.808 114.554 0.408 0.000 3.054 167 T HA 0.587 4.937 4.350 -0.000 0.000 0.255 167 T C 0.259 175.069 174.700 0.185 0.000 1.035 167 T CA 0.495 62.810 62.100 0.359 0.000 0.941 167 T CB -0.126 69.096 68.868 0.590 0.000 1.026 167 T HN 1.814 nan 8.240 nan 0.000 0.533 168 A N 0.982 123.808 122.820 0.009 0.000 2.608 168 A HA 0.690 5.010 4.320 -0.000 0.000 0.292 168 A C -1.749 175.784 177.584 -0.086 0.000 1.066 168 A CA -0.913 50.950 52.037 -0.289 0.000 0.676 168 A CB 1.075 19.426 19.000 -1.083 0.000 1.277 168 A HN 0.218 nan 8.150 nan 0.000 0.413 169 I N 1.174 121.720 120.570 -0.041 0.000 2.474 169 I HA 0.463 4.633 4.170 -0.000 0.000 0.294 169 I C -0.710 175.459 176.117 0.087 0.000 1.005 169 I CA -0.468 60.860 61.300 0.047 0.000 1.113 169 I CB 1.426 39.436 38.000 0.016 0.000 1.289 169 I HN 0.530 nan 8.210 nan 0.000 0.436 170 I N 6.279 126.895 120.570 0.077 0.000 2.354 170 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 170 I C -0.457 175.635 176.117 -0.041 0.000 1.007 170 I CA -0.708 60.609 61.300 0.029 0.000 1.167 170 I CB 1.743 39.649 38.000 -0.156 0.000 1.320 170 I HN 0.282 nan 8.210 nan 0.000 0.458 171 L N 7.078 128.302 121.223 0.001 0.000 2.255 171 L HA 0.445 4.785 4.340 -0.000 0.000 0.289 171 L C -0.061 176.792 176.870 -0.027 0.000 1.046 171 L CA 0.445 55.281 54.840 -0.005 0.000 0.816 171 L CB 0.985 43.066 42.059 0.037 0.000 1.197 171 L HN 0.479 nan 8.230 nan 0.000 0.427 172 T N 5.244 119.753 114.554 -0.075 0.000 2.749 172 T HA 0.538 4.888 4.350 -0.000 0.000 0.295 172 T C 0.770 175.567 174.700 0.161 0.000 0.936 172 T CA 0.264 62.351 62.100 -0.022 0.000 1.060 172 T CB 1.287 70.094 68.868 -0.103 0.000 0.904 172 T HN 0.750 nan 8.240 nan 0.000 0.500 173 A N 2.542 125.447 122.820 0.142 0.000 2.545 173 A HA 0.236 4.556 4.320 -0.000 0.000 0.263 173 A C 1.295 178.956 177.584 0.128 0.000 1.202 173 A CA -0.391 51.732 52.037 0.143 0.000 0.959 173 A CB 0.187 19.245 19.000 0.096 0.000 1.124 173 A HN 0.738 nan 8.150 nan 0.000 0.543 174 D N -0.792 119.699 120.400 0.151 0.000 2.342 174 D HA 0.125 4.765 4.640 -0.000 0.000 0.221 174 D C 0.271 176.598 176.300 0.045 0.000 1.101 174 D CA 0.505 54.566 54.000 0.102 0.000 0.837 174 D CB -0.092 40.780 40.800 0.120 0.000 0.938 174 D HN 0.042 nan 8.370 nan 0.000 0.508 175 S N -0.446 115.302 115.700 0.079 0.000 2.751 175 S HA 0.064 4.534 4.470 -0.000 0.000 0.247 175 S C 1.401 175.977 174.600 -0.040 0.000 1.103 175 S CA -0.127 58.045 58.200 -0.046 0.000 1.090 175 S CB 0.491 63.727 63.200 0.059 0.000 0.928 175 S HN 0.424 nan 8.310 nan 0.000 0.502 176 T N -0.039 114.503 114.554 -0.020 0.000 2.881 176 T HA -0.023 4.327 4.350 -0.000 0.000 0.270 176 T C 0.886 175.564 174.700 -0.036 0.000 1.068 176 T CA 1.160 63.251 62.100 -0.015 0.000 1.131 176 T CB -0.515 68.352 68.868 -0.002 0.000 0.871 176 T HN 0.421 nan 8.240 nan 0.000 0.479 177 V N -2.366 117.496 119.914 -0.087 0.000 3.102 177 V HA 0.780 4.900 4.120 -0.000 0.000 0.312 177 V C -0.001 175.896 176.094 -0.328 0.000 1.135 177 V CA -1.341 60.887 62.300 -0.120 0.000 1.022 177 V CB 1.620 33.390 31.823 -0.088 0.000 1.056 177 V HN 0.170 nan 8.190 nan 0.000 0.436 178 S N 1.079 116.514 115.700 -0.442 0.000 2.572 178 S HA 0.534 5.004 4.470 -0.000 0.000 0.279 178 S C 0.675 175.019 174.600 -0.427 0.000 1.341 178 S CA 0.334 58.076 58.200 -0.764 0.000 1.043 178 S CB 0.342 63.230 63.200 -0.521 0.000 0.887 178 S HN 1.833 nan 8.310 nan 0.000 0.516 179 G N 2.534 111.075 108.800 -0.432 0.000 2.667 179 G HA2 0.150 4.110 3.960 -0.000 0.000 0.250 179 G HA3 0.150 4.110 3.960 -0.000 0.000 0.250 179 G C -0.012 174.785 174.900 -0.172 0.000 1.212 179 G CA -0.740 44.216 45.100 -0.239 0.000 0.874 179 G HN 0.894 nan 8.290 nan 0.000 0.561 180 N N 0.451 119.085 118.700 -0.110 0.000 2.807 180 N HA 0.076 4.815 4.740 -0.000 0.000 0.259 180 N C -0.331 175.123 175.510 -0.093 0.000 1.149 180 N CA -0.227 52.767 53.050 -0.094 0.000 1.042 180 N CB 0.686 39.118 38.487 -0.093 0.000 1.367 180 N HN 0.304 nan 8.380 nan 0.000 0.516 181 R N 1.194 121.645 120.500 -0.082 0.000 2.408 181 R HA 0.130 4.469 4.340 -0.000 0.000 0.308 181 R C 0.060 176.337 176.300 -0.038 0.000 1.210 181 R CA -0.455 55.601 56.100 -0.072 0.000 1.115 181 R CB 0.425 30.670 30.300 -0.092 0.000 1.127 181 R HN 0.307 nan 8.270 nan 0.000 0.523 182 D N 1.760 122.131 120.400 -0.049 0.000 2.149 182 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 182 D C 1.460 177.766 176.300 0.011 0.000 0.990 182 D CA 1.417 55.402 54.000 -0.025 0.000 0.839 182 D CB 0.217 40.992 40.800 -0.042 0.000 0.948 182 D HN 0.363 nan 8.370 nan 0.000 0.460 183 R N 0.439 120.943 120.500 0.006 0.000 2.081 183 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 183 R C 1.528 177.872 176.300 0.073 0.000 1.131 183 R CA 1.281 57.399 56.100 0.030 0.000 0.960 183 R CB -0.238 30.057 30.300 -0.008 0.000 0.856 183 R HN 0.247 nan 8.270 nan 0.000 0.436 184 D N 0.211 120.660 120.400 0.082 0.000 2.144 184 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 184 D C 2.046 178.459 176.300 0.189 0.000 0.978 184 D CA 0.846 54.961 54.000 0.191 0.000 0.833 184 D CB -0.197 40.751 40.800 0.247 0.000 0.961 184 D HN -0.004 nan 8.370 nan 0.000 0.470 185 V N 1.178 121.161 119.914 0.115 0.000 2.295 185 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 185 V C 2.306 178.455 176.094 0.092 0.000 1.049 185 V CA 1.596 63.950 62.300 0.090 0.000 1.024 185 V CB -0.345 31.506 31.823 0.047 0.000 0.648 185 V HN 0.162 nan 8.190 nan 0.000 0.447 186 K N 0.199 120.650 120.400 0.087 0.000 2.148 186 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 186 K C 1.689 178.362 176.600 0.122 0.000 1.050 186 K CA 1.691 58.030 56.287 0.087 0.000 0.942 186 K CB -0.271 32.275 32.500 0.077 0.000 0.724 186 K HN 0.568 nan 8.250 nan 0.000 0.446 187 N N 0.682 119.482 118.700 0.167 0.000 2.467 187 N HA -0.004 4.736 4.740 -0.000 0.000 0.184 187 N C -0.604 175.037 175.510 0.219 0.000 1.106 187 N CA 0.041 53.224 53.050 0.222 0.000 0.892 187 N CB 0.206 38.866 38.487 0.289 0.000 0.969 187 N HN 0.014 nan 8.380 nan 0.000 0.454 188 K N 0.312 120.820 120.400 0.181 0.000 3.035 188 K HA -0.232 4.088 4.320 -0.000 0.000 0.262 188 K C -0.611 176.097 176.600 0.180 0.000 1.024 188 K CA 0.197 56.571 56.287 0.146 0.000 0.748 188 K CB -1.873 30.684 32.500 0.095 0.000 1.247 188 K HN 0.248 nan 8.250 nan 0.000 0.482 189 F N 0.949 120.964 119.950 0.108 0.000 2.538 189 F HA 0.184 4.711 4.527 -0.000 0.000 0.371 189 F C 0.315 176.166 175.800 0.085 0.000 1.087 189 F CA -0.240 57.829 58.000 0.115 0.000 1.250 189 F CB 0.722 39.824 39.000 0.169 0.000 1.110 189 F HN -0.144 nan 8.300 nan 0.000 0.570 190 V N 8.121 127.508 119.914 -0.878 0.000 2.444 190 V HA 0.128 4.248 4.120 -0.000 0.000 0.294 190 V C -0.861 174.526 176.094 -1.178 0.000 1.022 190 V CA -0.996 60.866 62.300 -0.731 0.000 0.850 190 V CB 1.022 32.633 31.823 -0.353 0.000 0.992 190 V HN 0.657 nan 8.190 nan 0.000 0.426 191 Y N 9.280 129.017 120.300 -0.937 0.000 2.526 191 Y HA 0.262 4.812 4.550 -0.000 0.000 0.330 191 Y C -1.338 174.205 175.900 -0.596 0.000 1.156 191 Y CA -1.311 56.333 58.100 -0.759 0.000 1.419 191 Y CB 1.440 39.669 38.460 -0.385 0.000 1.250 191 Y HN 0.486 nan 8.280 nan 0.000 0.540 192 P HA 0.031 nan 4.420 nan 0.000 0.239 192 P C -0.644 176.124 177.300 -0.886 0.000 1.188 192 P CA 0.718 63.179 63.100 -1.065 0.000 0.794 192 P CB 0.308 31.289 31.700 -1.198 0.000 0.937 193 F N -0.049 119.500 119.950 -0.669 0.000 2.457 193 F HA 0.626 5.153 4.527 -0.000 0.000 0.330 193 F C 1.708 177.516 175.800 0.014 0.000 1.069 193 F CA -0.993 56.849 58.000 -0.264 0.000 1.009 193 F CB 0.489 39.345 39.000 -0.241 0.000 1.276 193 F HN -0.184 nan 8.300 nan 0.000 0.492 194 G N -0.167 108.795 108.800 0.269 0.000 2.606 194 G HA2 0.586 4.546 3.960 -0.000 0.000 0.262 194 G HA3 0.586 4.546 3.960 -0.000 0.000 0.262 194 G C -0.952 174.094 174.900 0.243 0.000 1.394 194 G CA -0.876 44.349 45.100 0.210 0.000 1.044 194 G HN 0.524 nan 8.290 nan 0.000 0.553 195 M N 1.584 121.295 119.600 0.185 0.000 2.389 195 M HA 0.224 4.704 4.480 -0.000 0.000 0.206 195 M C -1.938 174.441 176.300 0.132 0.000 0.976 195 M CA -1.329 54.085 55.300 0.190 0.000 0.648 195 M CB 2.771 35.513 32.600 0.237 0.000 1.474 195 M HN 0.300 nan 8.290 nan 0.000 0.398 196 P HA -0.065 nan 4.420 nan 0.000 0.223 196 P C 1.167 178.513 177.300 0.077 0.000 1.151 196 P CA 1.236 64.380 63.100 0.073 0.000 0.787 196 P CB 0.274 32.014 31.700 0.066 0.000 0.788 197 I N -0.102 120.536 120.570 0.113 0.000 2.252 197 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 197 I C 2.151 178.350 176.117 0.136 0.000 1.102 197 I CA 1.427 62.819 61.300 0.152 0.000 1.385 197 I CB -0.346 37.779 38.000 0.208 0.000 1.064 197 I HN -0.111 nan 8.210 nan 0.000 0.414 198 V N -3.430 116.558 119.914 0.123 0.000 3.528 198 V HA 0.195 4.315 4.120 -0.000 0.000 0.294 198 V C 0.958 177.102 176.094 0.083 0.000 1.404 198 V CA -0.307 62.108 62.300 0.191 0.000 1.065 198 V CB -0.246 31.698 31.823 0.200 0.000 0.904 198 V HN 0.200 nan 8.190 nan 0.000 0.435 199 Q N 2.416 122.233 119.800 0.028 0.000 2.300 199 Q HA 0.188 4.527 4.340 -0.000 0.000 0.280 199 Q C 1.168 177.086 176.000 -0.137 0.000 1.033 199 Q CA 1.416 57.218 55.803 -0.003 0.000 0.903 199 Q CB 0.740 29.486 28.738 0.013 0.000 1.195 199 Q HN 0.820 nan 8.270 nan 0.000 0.386 200 R N 2.381 122.808 120.500 -0.122 0.000 2.354 200 R HA -0.187 4.153 4.340 -0.000 0.000 0.361 200 R C -0.229 175.920 176.300 -0.252 0.000 0.280 200 R CA 1.012 56.971 56.100 -0.236 0.000 1.424 200 R CB -1.623 28.438 30.300 -0.399 0.000 1.781 200 R HN 0.642 nan 8.270 nan 0.000 0.225 201 Y N 1.979 122.295 120.300 0.026 0.000 2.482 201 Y HA 0.406 4.955 4.550 -0.000 0.000 0.270 201 Y C 0.701 176.619 175.900 0.030 0.000 1.152 201 Y CA -0.326 57.785 58.100 0.019 0.000 1.292 201 Y CB 0.530 38.996 38.460 0.010 0.000 1.070 201 Y HN -0.054 nan 8.280 nan 0.000 0.528 202 L N 2.251 123.559 121.223 0.142 0.000 2.433 202 L HA 0.199 4.539 4.340 -0.000 0.000 0.275 202 L C 0.245 177.162 176.870 0.077 0.000 1.128 202 L CA 0.378 55.285 54.840 0.112 0.000 0.875 202 L CB 0.427 42.539 42.059 0.088 0.000 1.171 202 L HN 0.160 nan 8.230 nan 0.000 0.463 203 R N 1.814 122.357 120.500 0.071 0.000 2.803 203 R HA 0.650 4.990 4.340 -0.000 0.000 0.276 203 R C 0.593 176.913 176.300 0.034 0.000 0.978 203 R CA 0.383 56.512 56.100 0.048 0.000 0.939 203 R CB 1.815 32.143 30.300 0.046 0.000 1.179 203 R HN 0.722 nan 8.270 nan 0.000 0.472 204 G N 0.733 109.547 108.800 0.024 0.000 2.596 204 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.304 204 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.304 204 G C 0.907 175.814 174.900 0.012 0.000 1.189 204 G CA 0.802 45.911 45.100 0.016 0.000 0.986 204 G HN 0.774 nan 8.290 nan 0.000 0.548 205 T N -0.978 113.581 114.554 0.008 0.000 2.929 205 T HA 0.274 4.623 4.350 -0.000 0.000 0.271 205 T C 2.356 177.056 174.700 0.000 0.000 1.085 205 T CA 2.339 64.440 62.100 0.002 0.000 1.125 205 T CB -0.310 68.557 68.868 -0.003 0.000 0.874 205 T HN 1.883 nan 8.240 nan 0.000 0.494 206 A N 0.891 123.717 122.820 0.011 0.000 2.208 206 A HA 0.218 4.538 4.320 -0.000 0.000 0.209 206 A C 0.933 178.533 177.584 0.026 0.000 1.161 206 A CA -0.220 51.828 52.037 0.018 0.000 0.782 206 A CB -0.355 18.672 19.000 0.044 0.000 0.816 206 A HN 0.665 nan 8.150 nan 0.000 0.477 207 E N -0.334 119.879 120.200 0.022 0.000 2.351 207 E HA 0.354 4.704 4.350 -0.000 0.000 0.266 207 E C 0.972 177.581 176.600 0.015 0.000 1.031 207 E CA 0.511 56.924 56.400 0.021 0.000 0.911 207 E CB 0.169 29.880 29.700 0.017 0.000 0.986 207 E HN 0.555 nan 8.360 nan 0.000 0.446 208 G N 3.650 112.462 108.800 0.019 0.000 2.147 208 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.244 208 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.244 208 G C 0.239 175.146 174.900 0.013 0.000 1.005 208 G CA 0.116 45.225 45.100 0.015 0.000 0.713 208 G HN 0.516 nan 8.290 nan 0.000 0.515 209 M N 1.181 120.791 119.600 0.016 0.000 2.245 209 M HA 0.486 4.966 4.480 -0.000 0.000 0.330 209 M C 0.893 177.201 176.300 0.014 0.000 1.098 209 M CA 0.921 56.220 55.300 -0.002 0.000 1.172 209 M CB 0.701 33.297 32.600 -0.008 0.000 1.467 209 M HN 0.860 nan 8.290 nan 0.000 0.454 210 S N 3.198 118.888 115.700 -0.017 0.000 2.638 210 S HA 0.406 4.876 4.470 -0.000 0.000 0.274 210 S C 0.502 175.055 174.600 -0.079 0.000 1.157 210 S CA -1.085 57.125 58.200 0.017 0.000 0.826 210 S CB 0.894 64.128 63.200 0.056 0.000 1.139 210 S HN 0.804 nan 8.310 nan 0.000 0.474 211 L N 1.199 122.365 121.223 -0.094 0.000 2.263 211 L HA -0.148 4.192 4.340 -0.000 0.000 0.216 211 L C 2.058 178.816 176.870 -0.187 0.000 1.111 211 L CA 1.049 55.718 54.840 -0.284 0.000 0.773 211 L CB -0.974 40.723 42.059 -0.603 0.000 0.906 211 L HN 0.681 nan 8.230 nan 0.000 0.439 212 N N 1.102 119.770 118.700 -0.053 0.000 2.289 212 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 212 N C 1.153 176.656 175.510 -0.011 0.000 1.016 212 N CA 1.477 54.531 53.050 0.006 0.000 0.872 212 N CB -0.209 38.279 38.487 0.003 0.000 0.973 212 N HN 0.599 nan 8.380 nan 0.000 0.433 213 N N -0.069 118.582 118.700 -0.082 0.000 2.184 213 N HA 0.062 4.802 4.740 -0.000 0.000 0.234 213 N C 0.049 175.452 175.510 -0.178 0.000 1.282 213 N CA -0.269 52.736 53.050 -0.076 0.000 0.877 213 N CB 0.047 38.508 38.487 -0.043 0.000 1.184 213 N HN 0.095 nan 8.380 nan 0.000 0.510 214 I N 0.722 121.070 120.570 -0.369 0.000 2.882 214 I HA 0.054 4.224 4.170 -0.000 0.000 0.286 214 I C 0.478 176.170 176.117 -0.708 0.000 1.139 214 I CA 0.427 61.378 61.300 -0.582 0.000 1.379 214 I CB 0.276 37.800 38.000 -0.794 0.000 1.410 214 I HN 0.307 nan 8.210 nan 0.000 0.594 215 Y N 2.137 122.207 120.300 -0.384 0.000 2.797 215 Y HA -0.302 4.248 4.550 -0.000 0.000 0.470 215 Y C 1.723 177.502 175.900 -0.201 0.000 1.238 215 Y CA 0.722 58.622 58.100 -0.333 0.000 2.541 215 Y CB -2.057 36.244 38.460 -0.265 0.000 1.163 215 Y HN 0.552 nan 8.280 nan 0.000 0.598 216 G N -0.037 108.776 108.800 0.021 0.000 2.402 216 G HA2 0.016 3.976 3.960 -0.000 0.000 0.216 216 G HA3 0.016 3.976 3.960 -0.000 0.000 0.216 216 G C 1.566 176.443 174.900 -0.039 0.000 1.162 216 G CA 1.621 46.716 45.100 -0.008 0.000 0.777 216 G HN 0.844 nan 8.290 nan 0.000 0.539 217 A N 0.362 123.139 122.820 -0.071 0.000 2.016 217 A HA 0.307 4.627 4.320 -0.000 0.000 0.217 217 A C 2.033 179.582 177.584 -0.059 0.000 1.162 217 A CA 1.443 53.443 52.037 -0.062 0.000 0.662 217 A CB -0.394 18.563 19.000 -0.071 0.000 0.812 217 A HN 0.642 nan 8.150 nan 0.000 0.450 218 S N -0.506 115.137 115.700 -0.095 0.000 2.607 218 S HA 0.333 4.803 4.470 -0.000 0.000 0.272 218 S C 0.185 174.770 174.600 -0.024 0.000 1.166 218 S CA -0.467 57.696 58.200 -0.062 0.000 1.021 218 S CB 0.302 63.430 63.200 -0.121 0.000 1.113 218 S HN 0.315 nan 8.310 nan 0.000 0.531 219 K N 0.409 120.814 120.400 0.008 0.000 2.349 219 K HA 0.167 4.487 4.320 -0.000 0.000 0.288 219 K C 0.512 177.119 176.600 0.013 0.000 1.058 219 K CA -0.188 56.109 56.287 0.016 0.000 0.953 219 K CB 0.527 33.046 32.500 0.032 0.000 0.997 219 K HN 0.538 nan 8.250 nan 0.000 0.477 220 Q N 2.440 122.242 119.800 0.004 0.000 2.123 220 Q HA 0.006 4.346 4.340 -0.000 0.000 0.196 220 Q C 0.402 176.407 176.000 0.008 0.000 0.958 220 Q CA 1.261 57.066 55.803 0.003 0.000 0.841 220 Q CB 0.212 28.947 28.738 -0.004 0.000 0.915 220 Q HN 0.427 nan 8.270 nan 0.000 0.455 221 K N 1.123 121.528 120.400 0.008 0.000 3.226 221 K HA 0.167 4.487 4.320 -0.000 0.000 0.268 221 K C -0.755 175.852 176.600 0.012 0.000 1.217 221 K CA -0.162 56.130 56.287 0.007 0.000 1.242 221 K CB -0.468 32.035 32.500 0.004 0.000 1.389 221 K HN 0.171 nan 8.250 nan 0.000 0.406 222 I N 1.721 122.303 120.570 0.020 0.000 2.683 222 I HA -0.104 4.066 4.170 -0.000 0.000 0.286 222 I C 0.727 176.855 176.117 0.018 0.000 1.175 222 I CA 0.294 61.610 61.300 0.026 0.000 1.429 222 I CB 0.690 38.714 38.000 0.041 0.000 1.371 222 I HN 0.302 nan 8.210 nan 0.000 0.569 223 S N 5.765 121.475 115.700 0.016 0.000 2.704 223 S HA 0.544 5.014 4.470 -0.000 0.000 0.296 223 S C -2.217 172.391 174.600 0.013 0.000 1.138 223 S CA -1.381 56.826 58.200 0.011 0.000 0.875 223 S CB 1.987 65.191 63.200 0.007 0.000 1.151 223 S HN 0.299 nan 8.310 nan 0.000 0.500 224 P HA -0.020 nan 4.420 nan 0.000 0.219 224 P C 1.494 178.800 177.300 0.009 0.000 1.146 224 P CA 0.854 63.961 63.100 0.011 0.000 0.808 224 P CB 0.025 31.730 31.700 0.007 0.000 0.779 225 R N 0.017 120.521 120.500 0.007 0.000 2.105 225 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 225 R C 1.687 177.991 176.300 0.008 0.000 1.135 225 R CA 1.656 57.760 56.100 0.006 0.000 0.967 225 R CB -0.604 29.699 30.300 0.004 0.000 0.861 225 R HN 0.161 nan 8.270 nan 0.000 0.442 226 D N 0.441 120.847 120.400 0.011 0.000 2.116 226 D HA -0.202 4.437 4.640 -0.000 0.000 0.193 226 D C 1.931 178.239 176.300 0.014 0.000 0.998 226 D CA 1.596 55.604 54.000 0.013 0.000 0.836 226 D CB -0.180 40.632 40.800 0.020 0.000 0.951 226 D HN 0.335 nan 8.370 nan 0.000 0.449 227 I N 1.330 121.910 120.570 0.016 0.000 2.127 227 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 227 I C 2.398 178.519 176.117 0.006 0.000 1.075 227 I CA 1.217 62.525 61.300 0.014 0.000 1.334 227 I CB -0.344 37.666 38.000 0.016 0.000 1.040 227 I HN -0.034 nan 8.210 nan 0.000 0.405 228 E N 0.747 120.950 120.200 0.005 0.000 2.070 228 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 228 E C 2.150 178.754 176.600 0.008 0.000 1.004 228 E CA 1.619 58.021 56.400 0.003 0.000 0.805 228 E CB -0.150 29.552 29.700 0.003 0.000 0.744 228 E HN 0.543 nan 8.360 nan 0.000 0.451 229 E N 0.219 120.425 120.200 0.011 0.000 2.072 229 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 229 E C 2.120 178.741 176.600 0.034 0.000 0.985 229 E CA 0.648 57.059 56.400 0.019 0.000 0.801 229 E CB 0.007 29.711 29.700 0.008 0.000 0.750 229 E HN 0.181 nan 8.360 nan 0.000 0.452 230 I N 1.354 121.937 120.570 0.021 0.000 2.179 230 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 230 I C 2.471 178.607 176.117 0.031 0.000 1.088 230 I CA 1.274 62.589 61.300 0.025 0.000 1.357 230 I CB -1.518 36.489 38.000 0.012 0.000 1.051 230 I HN 0.020 nan 8.210 nan 0.000 0.409 231 A N 0.685 123.511 122.820 0.009 0.000 1.877 231 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 231 A C 2.524 180.104 177.584 -0.006 0.000 1.186 231 A CA 1.832 53.863 52.037 -0.010 0.000 0.620 231 A CB -1.404 17.581 19.000 -0.024 0.000 0.822 231 A HN 0.421 nan 8.150 nan 0.000 0.443 232 G N -1.003 107.802 108.800 0.008 0.000 2.514 232 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.217 232 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.217 232 G C 1.546 176.450 174.900 0.006 0.000 1.198 232 G CA 1.617 46.721 45.100 0.006 0.000 0.780 232 G HN 0.773 nan 8.290 nan 0.000 0.565 233 H N 0.267 119.313 119.070 -0.039 0.000 2.357 233 H HA 0.142 4.698 4.556 -0.000 0.000 0.301 233 H C 1.695 176.989 175.328 -0.056 0.000 1.082 233 H CA 1.087 57.107 56.048 -0.046 0.000 1.342 233 H CB -0.287 29.446 29.762 -0.049 0.000 1.389 233 H HN 0.339 nan 8.280 nan 0.000 0.511 234 S N -0.832 114.887 115.700 0.031 0.000 2.576 234 S HA 0.184 4.654 4.470 -0.000 0.000 0.276 234 S C 1.697 176.248 174.600 -0.082 0.000 1.339 234 S CA -0.164 58.022 58.200 -0.024 0.000 1.039 234 S CB 0.968 64.173 63.200 0.009 0.000 0.902 234 S HN 0.606 nan 8.310 nan 0.000 0.516 235 G N 3.537 112.281 108.800 -0.094 0.000 2.559 235 G HA2 0.111 4.071 3.960 -0.000 0.000 0.216 235 G HA3 0.111 4.071 3.960 -0.000 0.000 0.216 235 G C 0.256 175.122 174.900 -0.056 0.000 1.126 235 G CA 0.424 45.478 45.100 -0.076 0.000 0.778 235 G HN 0.590 nan 8.290 nan 0.000 0.543 236 L N 0.395 121.586 121.223 -0.052 0.000 2.322 236 L HA 0.408 4.748 4.340 -0.000 0.000 0.269 236 L C -2.065 174.757 176.870 -0.080 0.000 1.012 236 L CA -2.562 52.247 54.840 -0.051 0.000 0.815 236 L CB 1.886 43.923 42.059 -0.036 0.000 1.295 236 L HN -0.199 nan 8.230 nan 0.000 0.438 237 P HA 0.037 nan 4.420 nan 0.000 0.264 237 P C -0.879 176.292 177.300 -0.215 0.000 1.193 237 P CA 0.022 63.007 63.100 -0.192 0.000 0.763 237 P CB 0.660 32.213 31.700 -0.244 0.000 0.810 238 V N 5.142 124.928 119.914 -0.214 0.000 2.417 238 V HA 0.307 4.426 4.120 -0.000 0.000 0.291 238 V C 0.144 176.110 176.094 -0.214 0.000 1.024 238 V CA -0.434 61.783 62.300 -0.138 0.000 0.861 238 V CB 0.516 32.299 31.823 -0.066 0.000 0.985 238 V HN 0.330 nan 8.190 nan 0.000 0.436 239 F N 3.447 123.373 119.950 -0.040 0.000 2.394 239 F HA 0.481 5.008 4.527 -0.000 0.000 0.340 239 F C 0.349 176.181 175.800 0.053 0.000 1.105 239 F CA -0.393 57.641 58.000 0.057 0.000 1.124 239 F CB 1.588 40.712 39.000 0.205 0.000 1.145 239 F HN 0.168 nan 8.300 nan 0.000 0.505 240 V N 3.951 124.019 119.914 0.258 0.000 2.370 240 V HA 0.292 4.412 4.120 -0.000 0.000 0.279 240 V C -0.182 176.049 176.094 0.228 0.000 1.029 240 V CA -0.961 61.447 62.300 0.180 0.000 0.870 240 V CB 1.262 33.156 31.823 0.119 0.000 0.984 240 V HN 0.624 nan 8.190 nan 0.000 0.451 241 K N 3.274 123.736 120.400 0.104 0.000 2.182 241 K HA 0.670 4.990 4.320 -0.000 0.000 0.262 241 K C 0.652 177.271 176.600 0.032 0.000 0.957 241 K CA 0.319 56.606 56.287 0.000 0.000 0.842 241 K CB 1.410 33.638 32.500 -0.454 0.000 1.099 241 K HN 0.901 nan 8.250 nan 0.000 0.438 242 G N 3.691 112.544 108.800 0.089 0.000 2.159 242 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.170 242 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.170 242 G C -0.106 174.867 174.900 0.122 0.000 1.007 242 G CA -0.452 44.710 45.100 0.103 0.000 0.672 242 G HN 0.554 nan 8.290 nan 0.000 0.507 243 I N 1.101 121.762 120.570 0.152 0.000 2.471 243 I HA 0.214 4.384 4.170 -0.000 0.000 0.286 243 I C 1.176 177.381 176.117 0.147 0.000 1.079 243 I CA 0.160 61.551 61.300 0.152 0.000 1.398 243 I CB 1.262 39.364 38.000 0.170 0.000 1.403 243 I HN 0.083 nan 8.210 nan 0.000 0.530 244 Q N 3.779 123.663 119.800 0.140 0.000 2.179 244 Q HA 0.142 4.482 4.340 -0.000 0.000 0.244 244 Q C -0.027 176.048 176.000 0.124 0.000 0.808 244 Q CA 0.157 56.034 55.803 0.124 0.000 0.955 244 Q CB 0.993 29.793 28.738 0.104 0.000 1.141 244 Q HN 0.559 nan 8.270 nan 0.000 0.485 245 H N 1.576 120.678 119.070 0.055 0.000 2.481 245 H HA 0.231 4.787 4.556 -0.000 0.000 0.333 245 H C -2.036 173.318 175.328 0.044 0.000 1.066 245 H CA -1.812 54.261 56.048 0.041 0.000 1.209 245 H CB 2.235 32.017 29.762 0.033 0.000 1.445 245 H HN -0.231 nan 8.280 nan 0.000 0.488 246 P HA -0.170 nan 4.420 nan 0.000 0.216 246 P C 1.263 178.688 177.300 0.207 0.000 1.150 246 P CA 1.146 64.307 63.100 0.102 0.000 0.837 246 P CB 0.497 32.194 31.700 -0.006 0.000 0.786 247 E N 0.200 120.647 120.200 0.413 0.000 2.118 247 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 247 E C 1.417 178.086 176.600 0.115 0.000 0.992 247 E CA 1.575 58.104 56.400 0.215 0.000 0.804 247 E CB -1.012 28.769 29.700 0.135 0.000 0.741 247 E HN 0.146 nan 8.360 nan 0.000 0.458 248 D N -0.396 120.083 120.400 0.131 0.000 2.178 248 D HA -0.049 4.591 4.640 -0.000 0.000 0.202 248 D C 1.676 178.031 176.300 0.091 0.000 0.974 248 D CA 1.315 55.362 54.000 0.079 0.000 0.841 248 D CB -0.343 40.507 40.800 0.083 0.000 0.953 248 D HN 0.333 nan 8.370 nan 0.000 0.478 249 A N 0.706 123.594 122.820 0.113 0.000 1.873 249 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 249 A C 1.986 179.614 177.584 0.073 0.000 1.186 249 A CA 1.872 53.968 52.037 0.099 0.000 0.616 249 A CB -0.631 18.432 19.000 0.105 0.000 0.823 249 A HN 0.163 nan 8.150 nan 0.000 0.442 250 D N -1.070 119.371 120.400 0.069 0.000 2.097 250 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 250 D C 1.948 178.271 176.300 0.038 0.000 0.989 250 D CA 1.660 55.690 54.000 0.049 0.000 0.827 250 D CB -0.169 40.660 40.800 0.049 0.000 0.966 250 D HN 0.274 nan 8.370 nan 0.000 0.456 251 M N 0.678 120.301 119.600 0.039 0.000 2.073 251 M HA -0.201 4.279 4.480 -0.000 0.000 0.258 251 M C 2.124 178.440 176.300 0.026 0.000 1.070 251 M CA 2.103 57.419 55.300 0.026 0.000 1.103 251 M CB -0.897 31.715 32.600 0.021 0.000 1.321 251 M HN 0.142 nan 8.290 nan 0.000 0.405 252 A N 0.482 123.324 122.820 0.036 0.000 1.908 252 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 252 A C 2.142 179.736 177.584 0.017 0.000 1.181 252 A CA 1.893 53.950 52.037 0.033 0.000 0.627 252 A CB -0.973 18.060 19.000 0.055 0.000 0.818 252 A HN 0.627 nan 8.150 nan 0.000 0.445 253 I N -0.633 119.948 120.570 0.018 0.000 2.179 253 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 253 I C 2.403 178.519 176.117 -0.001 0.000 1.088 253 I CA 1.686 62.987 61.300 0.003 0.000 1.357 253 I CB -0.248 37.758 38.000 0.010 0.000 1.051 253 I HN 0.246 nan 8.210 nan 0.000 0.409 254 K N 0.226 120.630 120.400 0.007 0.000 2.280 254 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 254 K C 1.719 178.319 176.600 0.000 0.000 1.047 254 K CA 0.753 57.042 56.287 0.004 0.000 0.942 254 K CB 0.046 32.551 32.500 0.008 0.000 0.739 254 K HN 0.117 nan 8.250 nan 0.000 0.457 255 R N -0.439 120.062 120.500 0.002 0.000 2.320 255 R HA 0.075 4.415 4.340 -0.000 0.000 0.211 255 R C 0.911 177.206 176.300 -0.007 0.000 0.931 255 R CA 0.630 56.730 56.100 -0.000 0.000 1.071 255 R CB 0.390 30.693 30.300 0.005 0.000 1.025 255 R HN 0.442 nan 8.270 nan 0.000 0.495 256 G N -0.283 108.508 108.800 -0.015 0.000 2.163 256 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.213 256 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.213 256 G C 0.263 175.137 174.900 -0.044 0.000 0.991 256 G CA -0.059 45.024 45.100 -0.027 0.000 0.653 256 G HN 0.515 nan 8.290 nan 0.000 0.518 257 A N 0.350 123.145 122.820 -0.041 0.000 2.511 257 A HA 0.636 4.956 4.320 -0.000 0.000 0.242 257 A C 1.359 178.868 177.584 -0.125 0.000 1.069 257 A CA 1.265 53.258 52.037 -0.073 0.000 0.763 257 A CB 0.430 19.409 19.000 -0.036 0.000 1.001 257 A HN 0.931 nan 8.150 nan 0.000 0.498 258 S N 0.869 116.436 115.700 -0.221 0.000 2.605 258 S HA 0.415 4.885 4.470 -0.000 0.000 0.217 258 S C 0.665 175.002 174.600 -0.438 0.000 0.958 258 S CA 0.551 58.585 58.200 -0.277 0.000 0.919 258 S CB -0.003 63.027 63.200 -0.283 0.000 0.780 258 S HN 1.399 nan 8.310 nan 0.000 0.507 259 G N 0.853 109.360 108.800 -0.488 0.000 2.655 259 G HA2 0.509 4.469 3.960 -0.000 0.000 0.296 259 G HA3 0.509 4.469 3.960 -0.000 0.000 0.296 259 G C -1.744 173.143 174.900 -0.022 0.000 1.485 259 G CA -0.587 44.185 45.100 -0.546 0.000 0.869 259 G HN 0.057 nan 8.290 nan 0.000 0.540 260 I N 1.265 121.991 120.570 0.259 0.000 2.378 260 I HA 0.431 4.601 4.170 -0.000 0.000 0.291 260 I C -1.006 175.411 176.117 0.499 0.000 0.992 260 I CA -1.223 60.275 61.300 0.331 0.000 1.154 260 I CB 1.741 39.865 38.000 0.205 0.000 1.315 260 I HN 0.600 nan 8.210 nan 0.000 0.448 261 W N 8.210 129.672 121.300 0.271 0.000 2.338 261 W HA 0.441 5.101 4.660 -0.000 0.000 0.315 261 W C -1.224 175.352 176.519 0.094 0.000 1.005 261 W CA -0.830 56.617 57.345 0.169 0.000 1.380 261 W CB 1.327 30.840 29.460 0.087 0.000 1.235 261 W HN 0.085 nan 8.180 nan 0.000 0.409 262 V N 5.814 125.925 119.914 0.328 0.000 2.508 262 V HA 0.362 4.482 4.120 -0.000 0.000 0.281 262 V C 0.352 176.516 176.094 0.117 0.000 1.041 262 V CA 0.437 62.881 62.300 0.239 0.000 1.016 262 V CB 0.743 32.745 31.823 0.299 0.000 0.984 262 V HN 0.497 nan 8.190 nan 0.000 0.478 263 S N 3.386 119.145 115.700 0.098 0.000 2.558 263 S HA 0.364 4.834 4.470 -0.000 0.000 0.277 263 S C -0.282 174.344 174.600 0.043 0.000 1.143 263 S CA -0.532 57.683 58.200 0.025 0.000 0.865 263 S CB 1.408 64.681 63.200 0.123 0.000 1.102 263 S HN 0.910 nan 8.310 nan 0.000 0.454 264 N N 2.089 120.802 118.700 0.022 0.000 2.275 264 N HA 0.197 4.937 4.740 -0.000 0.000 0.236 264 N C 0.019 175.608 175.510 0.132 0.000 1.154 264 N CA 0.227 53.319 53.050 0.070 0.000 0.866 264 N CB -0.608 37.911 38.487 0.053 0.000 1.093 264 N HN 0.921 nan 8.380 nan 0.000 0.515 265 H N -0.234 118.824 119.070 -0.020 0.000 2.903 265 H HA -0.111 4.445 4.556 -0.000 0.000 0.285 265 H C 0.993 176.300 175.328 -0.035 0.000 1.231 265 H CA 0.735 56.768 56.048 -0.024 0.000 1.135 265 H CB -1.309 28.443 29.762 -0.016 0.000 1.328 265 H HN 0.621 nan 8.280 nan 0.000 0.388 266 G N -0.521 108.313 108.800 0.056 0.000 2.225 266 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.267 266 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.267 266 G C 0.957 175.882 174.900 0.041 0.000 1.024 266 G CA 1.121 46.238 45.100 0.029 0.000 0.784 266 G HN 1.970 nan 8.290 nan 0.000 0.507 267 A N -2.047 120.807 122.820 0.056 0.000 2.847 267 A HA -0.276 4.044 4.320 -0.000 0.000 0.263 267 A C 1.680 179.286 177.584 0.037 0.000 1.391 267 A CA 2.287 54.356 52.037 0.054 0.000 0.866 267 A CB -1.653 17.380 19.000 0.054 0.000 1.057 267 A HN 1.106 nan 8.150 nan 0.000 0.673 268 R N -1.208 119.303 120.500 0.017 0.000 2.310 268 R HA 0.080 4.420 4.340 -0.000 0.000 0.202 268 R C 1.495 177.685 176.300 -0.185 0.000 0.933 268 R CA 0.756 56.810 56.100 -0.077 0.000 1.054 268 R CB 0.056 30.319 30.300 -0.062 0.000 0.985 268 R HN 0.703 nan 8.270 nan 0.000 0.489 269 Q N 0.141 119.858 119.800 -0.138 0.000 3.081 269 Q HA 0.184 4.524 4.340 -0.000 0.000 0.214 269 Q C -0.006 175.959 176.000 -0.058 0.000 1.170 269 Q CA -0.582 55.112 55.803 -0.182 0.000 0.310 269 Q CB -0.598 28.012 28.738 -0.213 0.000 5.825 269 Q HN 0.026 nan 8.270 nan 0.000 0.316 270 L N 1.918 123.130 121.223 -0.019 0.000 2.455 270 L HA 0.080 4.420 4.340 -0.000 0.000 0.272 270 L C -0.614 176.309 176.870 0.089 0.000 1.174 270 L CA 0.261 55.119 54.840 0.029 0.000 0.869 270 L CB -0.215 41.856 42.059 0.020 0.000 1.130 270 L HN 0.295 nan 8.230 nan 0.000 0.474 271 Y N 4.365 124.667 120.300 0.003 0.000 2.316 271 Y HA 0.236 4.786 4.550 -0.000 0.000 0.324 271 Y C 0.955 176.888 175.900 0.055 0.000 1.267 271 Y CA -0.134 57.990 58.100 0.039 0.000 1.311 271 Y CB 0.596 39.067 38.460 0.018 0.000 1.267 271 Y HN 0.877 nan 8.280 nan 0.000 0.516 272 E N 0.800 120.420 120.200 -0.966 0.000 2.513 272 E HA -0.230 4.119 4.350 -0.000 0.000 0.257 272 E C -1.233 175.242 176.600 -0.208 0.000 1.098 272 E CA 0.377 56.362 56.400 -0.690 0.000 0.752 272 E CB -1.163 28.169 29.700 -0.614 0.000 1.324 272 E HN 0.711 nan 8.360 nan 0.000 0.403 273 A N 0.651 123.434 122.820 -0.062 0.000 2.288 273 A HA 0.786 5.106 4.320 -0.000 0.000 0.328 273 A C -2.308 175.347 177.584 0.119 0.000 1.123 273 A CA -1.137 50.918 52.037 0.029 0.000 0.861 273 A CB 0.804 19.823 19.000 0.030 0.000 1.272 273 A HN 0.072 nan 8.150 nan 0.000 0.490 274 P HA 0.233 nan 4.420 nan 0.000 0.272 274 P C 0.341 177.665 177.300 0.041 0.000 1.240 274 P CA 0.132 63.291 63.100 0.098 0.000 0.791 274 P CB 0.310 32.046 31.700 0.059 0.000 0.978 275 G N 0.289 109.080 108.800 -0.015 0.000 2.380 275 G HA2 0.032 3.992 3.960 -0.000 0.000 0.242 275 G HA3 0.032 3.992 3.960 -0.000 0.000 0.242 275 G C 1.268 176.158 174.900 -0.016 0.000 1.298 275 G CA -0.046 45.011 45.100 -0.071 0.000 0.878 275 G HN 0.516 nan 8.290 nan 0.000 0.542 276 S N 2.098 117.814 115.700 0.027 0.000 2.359 276 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 276 S C 1.978 176.766 174.600 0.313 0.000 1.035 276 S CA 1.779 60.063 58.200 0.139 0.000 1.018 276 S CB -0.437 62.795 63.200 0.054 0.000 0.876 276 S HN 0.623 nan 8.310 nan 0.000 0.448 277 F N 2.020 121.981 119.950 0.018 0.000 2.154 277 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 277 F C 1.911 177.575 175.800 -0.227 0.000 1.087 277 F CA 1.904 59.687 58.000 -0.361 0.000 1.274 277 F CB -0.244 38.061 39.000 -1.158 0.000 1.009 277 F HN 0.228 nan 8.300 nan 0.000 0.485 278 D N -0.319 119.908 120.400 -0.288 0.000 2.263 278 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 278 D C 2.329 178.508 176.300 -0.203 0.000 0.971 278 D CA 1.771 55.610 54.000 -0.270 0.000 0.867 278 D CB -0.444 40.323 40.800 -0.055 0.000 0.929 278 D HN 0.459 nan 8.370 nan 0.000 0.492 279 T N -1.674 112.819 114.554 -0.101 0.000 3.067 279 T HA -0.009 4.341 4.350 -0.000 0.000 0.257 279 T C 1.900 176.577 174.700 -0.038 0.000 1.105 279 T CA -0.036 62.038 62.100 -0.042 0.000 1.104 279 T CB -0.105 68.784 68.868 0.034 0.000 0.925 279 T HN 0.006 nan 8.240 nan 0.000 0.498 280 L N 2.615 123.791 121.223 -0.078 0.000 1.994 280 L HA 0.185 4.525 4.340 -0.000 0.000 0.208 280 L C -0.894 175.938 176.870 -0.062 0.000 1.071 280 L CA 1.818 56.644 54.840 -0.023 0.000 0.745 280 L CB -1.272 40.734 42.059 -0.087 0.000 0.892 280 L HN 0.098 nan 8.230 nan 0.000 0.431 281 P HA -0.125 nan 4.420 nan 0.000 0.216 281 P C 1.567 178.834 177.300 -0.054 0.000 1.153 281 P CA 2.025 65.069 63.100 -0.094 0.000 0.848 281 P CB -0.248 31.371 31.700 -0.134 0.000 0.787 282 A N -0.808 121.972 122.820 -0.067 0.000 1.933 282 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 282 A C 2.194 179.766 177.584 -0.021 0.000 1.175 282 A CA 1.403 53.409 52.037 -0.051 0.000 0.628 282 A CB -1.610 17.343 19.000 -0.079 0.000 0.814 282 A HN 0.123 nan 8.150 nan 0.000 0.444 283 I N -0.338 120.233 120.570 0.002 0.000 2.202 283 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 283 I C 2.985 179.132 176.117 0.050 0.000 1.091 283 I CA 1.002 62.328 61.300 0.043 0.000 1.368 283 I CB -0.366 37.685 38.000 0.085 0.000 1.058 283 I HN 0.335 nan 8.210 nan 0.000 0.410 284 A N 0.173 123.021 122.820 0.046 0.000 1.908 284 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 284 A C 2.363 179.967 177.584 0.034 0.000 1.181 284 A CA 1.940 54.006 52.037 0.048 0.000 0.627 284 A CB -0.628 18.398 19.000 0.043 0.000 0.818 284 A HN 0.452 nan 8.150 nan 0.000 0.445 285 E N -0.434 119.777 120.200 0.017 0.000 2.150 285 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 285 E C 2.213 178.823 176.600 0.017 0.000 0.985 285 E CA 1.295 57.702 56.400 0.012 0.000 0.814 285 E CB -0.084 29.615 29.700 -0.002 0.000 0.752 285 E HN 0.458 nan 8.360 nan 0.000 0.466 286 R N 0.148 120.661 120.500 0.021 0.000 2.062 286 R HA -0.027 4.313 4.340 -0.000 0.000 0.226 286 R C 2.406 178.727 176.300 0.035 0.000 1.125 286 R CA 1.141 57.258 56.100 0.028 0.000 0.966 286 R CB -0.749 29.572 30.300 0.035 0.000 0.861 286 R HN 0.013 nan 8.270 nan 0.000 0.433 287 V N 1.664 121.604 119.914 0.044 0.000 2.287 287 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 287 V C 0.968 177.084 176.094 0.036 0.000 1.053 287 V CA 1.920 64.247 62.300 0.046 0.000 1.027 287 V CB -0.937 30.923 31.823 0.061 0.000 0.646 287 V HN 0.795 nan 8.190 nan 0.000 0.447 288 N N 0.139 118.859 118.700 0.034 0.000 2.688 288 N HA -0.321 4.419 4.740 -0.000 0.000 0.258 288 N C 0.477 176.003 175.510 0.028 0.000 1.016 288 N CA 0.639 53.706 53.050 0.028 0.000 0.747 288 N CB -0.702 37.798 38.487 0.022 0.000 0.895 288 N HN 0.734 nan 8.380 nan 0.000 0.543 289 K N -2.661 117.760 120.400 0.034 0.000 3.547 289 K HA -0.313 4.007 4.320 -0.000 0.000 0.309 289 K C 1.054 177.670 176.600 0.027 0.000 1.324 289 K CA 1.689 57.996 56.287 0.033 0.000 0.988 289 K CB -1.076 31.441 32.500 0.028 0.000 1.261 289 K HN 0.458 nan 8.250 nan 0.000 0.444 290 R N 1.085 121.598 120.500 0.023 0.000 2.096 290 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 290 R C 1.215 177.518 176.300 0.005 0.000 1.127 290 R CA 1.694 57.802 56.100 0.012 0.000 0.968 290 R CB 0.004 30.311 30.300 0.011 0.000 0.861 290 R HN 0.379 nan 8.270 nan 0.000 0.440 291 V N -3.736 116.185 119.914 0.012 0.000 3.114 291 V HA 0.544 4.664 4.120 -0.000 0.000 0.308 291 V C -2.757 173.359 176.094 0.037 0.000 1.168 291 V CA -2.975 59.322 62.300 -0.005 0.000 1.015 291 V CB 2.344 34.138 31.823 -0.048 0.000 1.050 291 V HN -0.152 nan 8.190 nan 0.000 0.433 292 P HA 0.452 nan 4.420 nan 0.000 0.270 292 P C -0.788 176.634 177.300 0.203 0.000 1.223 292 P CA 0.060 63.240 63.100 0.134 0.000 0.785 292 P CB 0.743 32.559 31.700 0.192 0.000 0.923 293 I N 1.082 121.769 120.570 0.196 0.000 2.406 293 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 293 I C -0.144 176.050 176.117 0.128 0.000 0.999 293 I CA -1.071 60.348 61.300 0.198 0.000 1.124 293 I CB 2.002 40.099 38.000 0.163 0.000 1.289 293 I HN -0.028 nan 8.210 nan 0.000 0.441 294 V N 6.588 126.502 119.914 0.000 0.000 2.427 294 V HA 0.340 4.460 4.120 -0.000 0.000 0.286 294 V C -0.555 175.365 176.094 -0.289 0.000 1.034 294 V CA -0.577 61.482 62.300 -0.401 0.000 0.893 294 V CB 1.573 32.596 31.823 -1.334 0.000 0.982 294 V HN 0.456 nan 8.190 nan 0.000 0.452 295 F N 5.350 125.146 119.950 -0.258 0.000 2.469 295 F HA 0.747 5.274 4.527 -0.000 0.000 0.332 295 F C -0.365 175.421 175.800 -0.022 0.000 1.103 295 F CA -0.422 57.546 58.000 -0.054 0.000 0.979 295 F CB 1.508 40.567 39.000 0.099 0.000 1.137 295 F HN 0.713 nan 8.300 nan 0.000 0.463 296 D N 1.570 121.431 120.400 -0.898 0.000 2.610 296 D HA 0.637 5.277 4.640 -0.000 0.000 0.271 296 D C -1.464 174.389 176.300 -0.745 0.000 1.174 296 D CA -0.973 52.672 54.000 -0.592 0.000 0.949 296 D CB 1.751 42.530 40.800 -0.034 0.000 1.430 296 D HN 0.507 nan 8.370 nan 0.000 0.467 297 S N -1.035 114.532 115.700 -0.221 0.000 3.680 297 S HA 0.453 4.923 4.470 -0.000 0.000 0.825 297 S C 0.403 175.074 174.600 0.118 0.000 0.413 297 S CA 0.282 58.444 58.200 -0.063 0.000 1.377 297 S CB -1.367 61.772 63.200 -0.102 0.000 0.768 297 S HN 1.851 nan 8.310 nan 0.000 1.082 298 G N -0.082 108.842 108.800 0.207 0.000 2.205 298 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.180 298 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.180 298 G C -0.034 175.193 174.900 0.545 0.000 1.004 298 G CA -0.243 45.080 45.100 0.371 0.000 0.670 298 G HN 1.363 nan 8.290 nan 0.000 0.496 299 V N 1.928 122.092 119.914 0.417 0.000 2.479 299 V HA 0.448 4.568 4.120 -0.000 0.000 0.281 299 V C 1.281 177.527 176.094 0.254 0.000 1.031 299 V CA 0.260 62.732 62.300 0.287 0.000 1.038 299 V CB 1.189 33.093 31.823 0.135 0.000 0.981 299 V HN 0.344 nan 8.190 nan 0.000 0.478 300 R N 3.706 124.403 120.500 0.328 0.000 2.556 300 R HA 0.355 4.695 4.340 -0.000 0.000 0.276 300 R C 0.397 176.587 176.300 -0.184 0.000 0.931 300 R CA -0.017 56.126 56.100 0.071 0.000 1.061 300 R CB 0.870 30.959 30.300 -0.351 0.000 1.432 300 R HN 0.563 nan 8.270 nan 0.000 0.547 301 R N -1.452 118.824 120.500 -0.373 0.000 2.774 301 R HA 0.393 4.733 4.340 -0.000 0.000 0.272 301 R C 0.876 176.950 176.300 -0.376 0.000 1.000 301 R CA -0.227 55.531 56.100 -0.570 0.000 0.906 301 R CB 1.347 31.121 30.300 -0.876 0.000 1.227 301 R HN 0.005 nan 8.270 nan 0.000 0.468 302 G N 0.798 109.405 108.800 -0.322 0.000 2.469 302 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 302 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 302 G C 0.765 175.552 174.900 -0.190 0.000 1.136 302 G CA 0.941 45.938 45.100 -0.171 0.000 0.759 302 G HN 0.576 nan 8.290 nan 0.000 0.562 303 E N 0.055 120.088 120.200 -0.277 0.000 2.160 303 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 303 E C 2.078 178.532 176.600 -0.244 0.000 0.991 303 E CA 1.215 57.488 56.400 -0.211 0.000 0.810 303 E CB -0.347 29.242 29.700 -0.185 0.000 0.742 303 E HN 0.779 nan 8.360 nan 0.000 0.466 304 H N -1.000 117.743 119.070 -0.546 0.000 2.363 304 H HA -0.017 4.539 4.556 -0.000 0.000 0.301 304 H C 2.044 176.997 175.328 -0.625 0.000 1.074 304 H CA 0.826 56.191 56.048 -1.138 0.000 1.354 304 H CB 0.164 28.824 29.762 -1.837 0.000 1.397 304 H HN -0.020 nan 8.280 nan 0.000 0.516 305 V N 1.382 121.187 119.914 -0.182 0.000 2.287 305 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 305 V C 2.747 178.842 176.094 0.002 0.000 1.053 305 V CA 1.775 64.062 62.300 -0.023 0.000 1.027 305 V CB -0.948 30.922 31.823 0.079 0.000 0.646 305 V HN 0.546 nan 8.190 nan 0.000 0.447 306 A N -0.262 122.549 122.820 -0.015 0.000 1.908 306 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 306 A C 2.303 179.919 177.584 0.052 0.000 1.181 306 A CA 2.191 54.242 52.037 0.023 0.000 0.627 306 A CB -0.483 18.525 19.000 0.014 0.000 0.818 306 A HN 0.561 nan 8.150 nan 0.000 0.445 307 K N -0.398 120.020 120.400 0.030 0.000 2.097 307 K HA -0.020 4.300 4.320 -0.000 0.000 0.206 307 K C 2.293 179.022 176.600 0.216 0.000 1.049 307 K CA 1.047 57.410 56.287 0.127 0.000 0.933 307 K CB -0.317 32.219 32.500 0.061 0.000 0.717 307 K HN 0.445 nan 8.250 nan 0.000 0.442 308 A N 0.959 123.865 122.820 0.143 0.000 1.902 308 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 308 A C 2.013 179.670 177.584 0.121 0.000 1.181 308 A CA 1.367 53.479 52.037 0.126 0.000 0.623 308 A CB -0.439 18.592 19.000 0.052 0.000 0.818 308 A HN 0.101 nan 8.150 nan 0.000 0.443 309 L N -0.540 120.747 121.223 0.106 0.000 2.056 309 L HA -0.036 4.303 4.340 -0.000 0.000 0.207 309 L C 2.943 179.872 176.870 0.098 0.000 1.078 309 L CA 1.758 56.654 54.840 0.094 0.000 0.749 309 L CB -0.801 41.303 42.059 0.076 0.000 0.901 309 L HN 0.370 nan 8.230 nan 0.000 0.433 310 A N -1.840 121.049 122.820 0.115 0.000 2.070 310 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 310 A C 2.278 179.935 177.584 0.121 0.000 1.159 310 A CA 1.891 54.000 52.037 0.120 0.000 0.656 310 A CB -0.454 18.633 19.000 0.145 0.000 0.800 310 A HN 0.407 nan 8.150 nan 0.000 0.453 311 S N -2.237 113.547 115.700 0.141 0.000 2.540 311 S HA 0.418 4.887 4.470 -0.000 0.000 0.218 311 S C 1.166 175.803 174.600 0.062 0.000 0.977 311 S CA 0.627 58.888 58.200 0.103 0.000 0.918 311 S CB 0.542 63.830 63.200 0.146 0.000 0.806 311 S HN 1.490 nan 8.310 nan 0.000 0.496 312 G N 1.061 109.907 108.800 0.077 0.000 2.205 312 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.180 312 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.180 312 G C 0.084 175.039 174.900 0.092 0.000 1.004 312 G CA -0.312 44.832 45.100 0.073 0.000 0.670 312 G HN 0.719 nan 8.290 nan 0.000 0.496 313 A N 0.104 122.987 122.820 0.105 0.000 2.354 313 A HA 0.657 4.977 4.320 -0.000 0.000 0.269 313 A C 0.851 178.496 177.584 0.102 0.000 1.109 313 A CA 0.780 52.893 52.037 0.127 0.000 0.800 313 A CB 0.479 19.581 19.000 0.171 0.000 1.045 313 A HN 0.191 nan 8.150 nan 0.000 0.489 314 D N -0.310 120.150 120.400 0.099 0.000 2.137 314 D HA 0.150 4.790 4.640 -0.000 0.000 0.202 314 D C 0.713 177.050 176.300 0.061 0.000 0.970 314 D CA 2.121 56.173 54.000 0.085 0.000 0.837 314 D CB 0.094 40.960 40.800 0.109 0.000 0.981 314 D HN 0.567 nan 8.370 nan 0.000 0.475 315 V N -2.297 117.641 119.914 0.040 0.000 3.188 315 V HA 0.668 4.788 4.120 -0.000 0.000 0.305 315 V C -0.450 175.646 176.094 0.005 0.000 1.232 315 V CA -1.242 61.062 62.300 0.005 0.000 1.043 315 V CB 1.868 33.658 31.823 -0.055 0.000 1.068 315 V HN -0.086 nan 8.190 nan 0.000 0.439 316 V N -0.662 119.275 119.914 0.037 0.000 2.975 316 V HA 1.052 5.172 4.120 -0.000 0.000 0.318 316 V C 0.317 176.366 176.094 -0.075 0.000 1.077 316 V CA -0.169 62.163 62.300 0.053 0.000 1.000 316 V CB 1.264 33.190 31.823 0.171 0.000 1.066 316 V HN 2.112 nan 8.190 nan 0.000 0.452 317 A N 3.142 125.894 122.820 -0.114 0.000 2.337 317 A HA 0.869 5.189 4.320 -0.000 0.000 0.329 317 A C -0.641 176.892 177.584 -0.085 0.000 1.146 317 A CA -0.825 51.164 52.037 -0.080 0.000 0.800 317 A CB 0.989 20.031 19.000 0.071 0.000 1.220 317 A HN 0.953 nan 8.150 nan 0.000 0.472 318 L N 1.954 123.084 121.223 -0.155 0.000 2.331 318 L HA 0.724 5.064 4.340 -0.000 0.000 0.275 318 L C 1.042 177.815 176.870 -0.163 0.000 1.022 318 L CA -0.199 54.484 54.840 -0.261 0.000 0.812 318 L CB 1.951 43.715 42.059 -0.491 0.000 1.257 318 L HN 0.919 nan 8.230 nan 0.000 0.435 319 G N 0.492 109.189 108.800 -0.171 0.000 2.673 319 G HA2 0.145 4.105 3.960 -0.000 0.000 0.185 319 G HA3 0.145 4.105 3.960 -0.000 0.000 0.185 319 G C 0.997 175.740 174.900 -0.261 0.000 1.731 319 G CA -0.266 44.727 45.100 -0.178 0.000 0.788 319 G HN 0.504 nan 8.290 nan 0.000 0.793 320 R N 1.319 121.640 120.500 -0.299 0.000 2.113 320 R HA -0.110 4.229 4.340 -0.000 0.000 0.244 320 R C -0.246 175.664 176.300 -0.650 0.000 1.142 320 R CA 2.276 58.036 56.100 -0.567 0.000 0.953 320 R CB -1.084 28.932 30.300 -0.474 0.000 0.860 320 R HN 0.309 nan 8.270 nan 0.000 0.438 321 P HA -0.095 nan 4.420 nan 0.000 0.218 321 P C 1.471 178.742 177.300 -0.047 0.000 1.148 321 P CA 1.193 64.279 63.100 -0.023 0.000 0.822 321 P CB -0.060 31.708 31.700 0.114 0.000 0.784 322 V N -0.424 119.420 119.914 -0.117 0.000 2.379 322 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 322 V C 2.569 178.602 176.094 -0.102 0.000 1.044 322 V CA 1.352 63.600 62.300 -0.087 0.000 1.036 322 V CB -1.224 30.534 31.823 -0.108 0.000 0.664 322 V HN -0.015 nan 8.190 nan 0.000 0.453 323 L N -0.804 120.278 121.223 -0.234 0.000 2.083 323 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 323 L C 2.250 179.085 176.870 -0.059 0.000 1.083 323 L CA 1.837 56.545 54.840 -0.218 0.000 0.752 323 L CB -1.236 40.598 42.059 -0.376 0.000 0.899 323 L HN 0.239 nan 8.230 nan 0.000 0.433 324 F N -0.279 119.683 119.950 0.021 0.000 2.171 324 F HA -0.071 4.456 4.527 -0.000 0.000 0.300 324 F C 2.496 178.319 175.800 0.039 0.000 1.090 324 F CA 0.960 58.996 58.000 0.059 0.000 1.293 324 F CB -1.671 37.360 39.000 0.052 0.000 1.013 324 F HN 0.123 nan 8.300 nan 0.000 0.486 325 G N -0.128 108.775 108.800 0.173 0.000 2.418 325 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 325 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 325 G C 1.753 176.692 174.900 0.064 0.000 1.158 325 G CA 0.762 45.916 45.100 0.090 0.000 0.771 325 G HN 0.321 nan 8.290 nan 0.000 0.545 326 L N 1.192 122.449 121.223 0.057 0.000 2.046 326 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 326 L C 3.164 180.100 176.870 0.110 0.000 1.077 326 L CA 2.006 56.860 54.840 0.022 0.000 0.747 326 L CB -0.510 41.578 42.059 0.047 0.000 0.896 326 L HN 0.246 nan 8.230 nan 0.000 0.432 327 A N -0.967 121.976 122.820 0.205 0.000 1.908 327 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 327 A C 2.064 179.782 177.584 0.224 0.000 1.181 327 A CA 1.888 54.090 52.037 0.274 0.000 0.627 327 A CB -0.781 18.401 19.000 0.303 0.000 0.818 327 A HN 0.381 nan 8.150 nan 0.000 0.445 328 L N -1.710 119.604 121.223 0.152 0.000 2.240 328 L HA 0.110 4.450 4.340 -0.000 0.000 0.211 328 L C 1.872 178.777 176.870 0.059 0.000 1.106 328 L CA 1.808 56.703 54.840 0.091 0.000 0.793 328 L CB -0.812 41.283 42.059 0.059 0.000 0.927 328 L HN 0.508 nan 8.230 nan 0.000 0.446 329 G N -2.594 106.221 108.800 0.025 0.000 5.070 329 G HA2 0.444 4.404 3.960 -0.000 0.000 0.249 329 G HA3 0.444 4.404 3.960 -0.000 0.000 0.249 329 G C 0.690 175.461 174.900 -0.215 0.000 0.931 329 G CA 0.398 45.456 45.100 -0.070 0.000 0.753 329 G HN 0.537 nan 8.290 nan 0.000 0.320 330 G N 0.636 109.222 108.800 -0.357 0.000 2.569 330 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.259 330 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.259 330 G C 1.272 175.973 174.900 -0.332 0.000 1.263 330 G CA 0.541 45.156 45.100 -0.809 0.000 0.928 330 G HN 1.047 nan 8.290 nan 0.000 0.572 331 W N 0.390 121.534 121.300 -0.259 0.000 2.350 331 W HA -0.085 4.575 4.660 -0.000 0.000 0.289 331 W C 1.972 178.465 176.519 -0.044 0.000 1.215 331 W CA 1.651 58.934 57.345 -0.104 0.000 1.236 331 W CB -0.700 28.721 29.460 -0.065 0.000 1.130 331 W HN 0.691 nan 8.180 nan 0.000 0.541 332 Q N 0.739 119.937 119.800 -1.003 0.000 2.172 332 Q HA -0.028 4.312 4.340 -0.000 0.000 0.200 332 Q C 2.749 178.541 176.000 -0.347 0.000 0.964 332 Q CA 1.597 56.709 55.803 -1.153 0.000 0.855 332 Q CB -0.586 26.970 28.738 -1.970 0.000 0.918 332 Q HN 0.456 nan 8.270 nan 0.000 0.444 333 G N 1.037 109.684 108.800 -0.254 0.000 2.404 333 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.215 333 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.215 333 G C 1.531 176.452 174.900 0.035 0.000 1.174 333 G CA 0.819 45.882 45.100 -0.062 0.000 0.780 333 G HN 0.403 nan 8.290 nan 0.000 0.537 334 A N -0.024 122.824 122.820 0.046 0.000 1.908 334 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 334 A C 2.210 179.878 177.584 0.139 0.000 1.181 334 A CA 1.774 53.865 52.037 0.090 0.000 0.627 334 A CB -0.731 18.338 19.000 0.115 0.000 0.818 334 A HN 0.503 nan 8.150 nan 0.000 0.445 335 Y N 1.267 121.660 120.300 0.155 0.000 2.181 335 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 335 Y C 2.729 178.756 175.900 0.212 0.000 1.146 335 Y CA 1.911 60.164 58.100 0.255 0.000 1.164 335 Y CB -0.314 38.404 38.460 0.429 0.000 0.982 335 Y HN 0.312 nan 8.280 nan 0.000 0.515 336 S N -0.529 115.361 115.700 0.316 0.000 2.383 336 S HA -0.215 4.254 4.470 -0.000 0.000 0.229 336 S C 2.066 176.705 174.600 0.064 0.000 1.030 336 S CA 1.467 59.796 58.200 0.215 0.000 1.002 336 S CB -0.731 62.594 63.200 0.208 0.000 0.829 336 S HN 0.350 nan 8.310 nan 0.000 0.467 337 V N 2.203 122.136 119.914 0.031 0.000 2.295 337 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 337 V C 2.187 178.298 176.094 0.030 0.000 1.049 337 V CA 1.520 63.835 62.300 0.025 0.000 1.024 337 V CB -0.792 31.049 31.823 0.030 0.000 0.648 337 V HN 0.427 nan 8.190 nan 0.000 0.447 338 L N 0.100 121.222 121.223 -0.169 0.000 2.012 338 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 338 L C 2.415 179.057 176.870 -0.380 0.000 1.073 338 L CA 2.244 56.806 54.840 -0.464 0.000 0.748 338 L CB -0.804 40.775 42.059 -0.800 0.000 0.891 338 L HN 0.409 nan 8.230 nan 0.000 0.431 339 D N -0.672 119.559 120.400 -0.282 0.000 2.123 339 D HA -0.291 4.349 4.640 -0.000 0.000 0.196 339 D C 2.098 178.437 176.300 0.065 0.000 0.992 339 D CA 1.262 55.261 54.000 -0.001 0.000 0.833 339 D CB -0.121 40.658 40.800 -0.035 0.000 0.954 339 D HN 0.328 nan 8.370 nan 0.000 0.455 340 Y N -0.220 120.028 120.300 -0.088 0.000 2.128 340 Y HA -0.226 4.323 4.550 -0.000 0.000 0.284 340 Y C 1.825 177.614 175.900 -0.185 0.000 1.154 340 Y CA 1.733 59.744 58.100 -0.149 0.000 1.149 340 Y CB -0.659 37.655 38.460 -0.243 0.000 0.976 340 Y HN -0.015 nan 8.280 nan 0.000 0.505 341 F N 0.833 120.639 119.950 -0.239 0.000 2.161 341 F HA -0.258 4.269 4.527 -0.000 0.000 0.300 341 F C 2.806 178.527 175.800 -0.131 0.000 1.089 341 F CA 2.153 59.907 58.000 -0.409 0.000 1.282 341 F CB -0.715 37.766 39.000 -0.866 0.000 1.010 341 F HN 0.195 nan 8.300 nan 0.000 0.485 342 Q N 0.482 120.461 119.800 0.297 0.000 2.046 342 Q HA -0.216 4.124 4.340 -0.000 0.000 0.200 342 Q C 2.111 178.178 176.000 0.113 0.000 0.975 342 Q CA 1.561 57.581 55.803 0.362 0.000 0.836 342 Q CB -0.017 29.026 28.738 0.508 0.000 0.896 342 Q HN 0.380 nan 8.270 nan 0.000 0.428 343 K N 0.251 120.648 120.400 -0.005 0.000 2.057 343 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 343 K C 1.767 178.254 176.600 -0.189 0.000 1.049 343 K CA 1.440 57.675 56.287 -0.086 0.000 0.931 343 K CB -0.075 32.368 32.500 -0.096 0.000 0.714 343 K HN 0.162 nan 8.250 nan 0.000 0.440 344 D N 0.830 120.999 120.400 -0.385 0.000 2.097 344 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 344 D C 1.715 177.887 176.300 -0.214 0.000 0.989 344 D CA 0.668 54.399 54.000 -0.448 0.000 0.827 344 D CB 0.009 40.313 40.800 -0.826 0.000 0.966 344 D HN -0.036 nan 8.370 nan 0.000 0.456 345 L N 0.205 121.366 121.223 -0.102 0.000 2.046 345 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 345 L C 2.190 179.052 176.870 -0.014 0.000 1.077 345 L CA 1.760 56.593 54.840 -0.013 0.000 0.747 345 L CB -1.029 41.094 42.059 0.107 0.000 0.896 345 L HN 0.010 nan 8.230 nan 0.000 0.432 346 T N -0.229 114.319 114.554 -0.010 0.000 2.665 346 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 346 T C 1.981 176.664 174.700 -0.028 0.000 1.035 346 T CA 1.842 63.935 62.100 -0.011 0.000 1.151 346 T CB -0.335 68.530 68.868 -0.006 0.000 0.862 346 T HN 0.383 nan 8.240 nan 0.000 0.438 347 R N 0.662 121.130 120.500 -0.054 0.000 2.083 347 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 347 R C 2.349 178.622 176.300 -0.044 0.000 1.137 347 R CA 1.431 57.499 56.100 -0.054 0.000 0.951 347 R CB -0.613 29.640 30.300 -0.078 0.000 0.851 347 R HN 0.261 nan 8.270 nan 0.000 0.434 348 V N 1.512 121.393 119.914 -0.054 0.000 2.332 348 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 348 V C 2.517 178.604 176.094 -0.012 0.000 1.055 348 V CA 2.188 64.465 62.300 -0.038 0.000 1.038 348 V CB -0.434 31.358 31.823 -0.052 0.000 0.651 348 V HN 0.405 nan 8.190 nan 0.000 0.450 349 M N -0.664 118.932 119.600 -0.007 0.000 2.065 349 M HA -0.279 4.201 4.480 -0.000 0.000 0.259 349 M C 2.413 178.716 176.300 0.005 0.000 1.069 349 M CA 2.369 57.672 55.300 0.006 0.000 1.110 349 M CB -0.500 32.105 32.600 0.007 0.000 1.328 349 M HN 0.323 nan 8.290 nan 0.000 0.405 350 Q N 0.878 120.677 119.800 -0.002 0.000 2.096 350 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 350 Q C 1.646 177.648 176.000 0.003 0.000 0.982 350 Q CA 1.734 57.536 55.803 -0.001 0.000 0.850 350 Q CB -0.351 28.382 28.738 -0.008 0.000 0.901 350 Q HN 0.565 nan 8.270 nan 0.000 0.422 351 L N -0.269 120.954 121.223 0.000 0.000 2.418 351 L HA 0.020 4.360 4.340 -0.000 0.000 0.218 351 L C 1.872 178.756 176.870 0.023 0.000 1.125 351 L CA 1.285 56.129 54.840 0.006 0.000 0.835 351 L CB -0.378 41.679 42.059 -0.004 0.000 0.953 351 L HN 0.367 nan 8.230 nan 0.000 0.454 352 T N -4.089 110.481 114.554 0.028 0.000 3.086 352 T HA 0.234 4.584 4.350 -0.000 0.000 0.250 352 T C 1.351 176.076 174.700 0.042 0.000 1.074 352 T CA 0.391 62.520 62.100 0.050 0.000 0.988 352 T CB 0.514 69.417 68.868 0.059 0.000 0.988 352 T HN 0.383 nan 8.240 nan 0.000 0.530 353 G N 0.970 109.787 108.800 0.027 0.000 2.160 353 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 353 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 353 G C -0.032 174.879 174.900 0.020 0.000 1.022 353 G CA -0.033 45.080 45.100 0.021 0.000 0.741 353 G HN 0.669 nan 8.290 nan 0.000 0.508 354 S N -0.159 115.553 115.700 0.020 0.000 2.448 354 S HA 0.442 4.912 4.470 -0.000 0.000 0.320 354 S C 0.937 175.545 174.600 0.013 0.000 1.071 354 S CA -0.164 58.048 58.200 0.020 0.000 1.113 354 S CB 1.713 64.928 63.200 0.026 0.000 0.972 354 S HN 0.448 nan 8.310 nan 0.000 0.465 355 Q N 3.530 123.336 119.800 0.011 0.000 2.187 355 Q HA -0.004 4.335 4.340 -0.000 0.000 0.199 355 Q C 0.321 176.324 176.000 0.005 0.000 0.957 355 Q CA 1.468 57.275 55.803 0.007 0.000 0.857 355 Q CB 0.146 28.887 28.738 0.005 0.000 0.929 355 Q HN 0.842 nan 8.270 nan 0.000 0.453 356 N N -3.846 114.859 118.700 0.008 0.000 2.972 356 N HA 0.177 4.917 4.740 -0.000 0.000 0.262 356 N C -0.123 175.394 175.510 0.011 0.000 1.478 356 N CA -0.234 52.820 53.050 0.006 0.000 0.841 356 N CB 0.454 38.943 38.487 0.004 0.000 1.512 356 N HN -0.216 nan 8.380 nan 0.000 0.548 357 V N 0.131 120.051 119.914 0.009 0.000 2.515 357 V HA -0.125 3.995 4.120 -0.000 0.000 0.250 357 V C 1.850 177.958 176.094 0.023 0.000 1.058 357 V CA 1.575 63.884 62.300 0.015 0.000 1.064 357 V CB -0.786 31.040 31.823 0.006 0.000 0.675 357 V HN 0.623 nan 8.190 nan 0.000 0.461 358 E N 0.186 120.399 120.200 0.021 0.000 2.058 358 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 358 E C 1.959 178.576 176.600 0.029 0.000 0.997 358 E CA 1.508 57.923 56.400 0.025 0.000 0.801 358 E CB -0.489 29.224 29.700 0.021 0.000 0.746 358 E HN 0.598 nan 8.360 nan 0.000 0.450 359 D N 0.947 121.363 120.400 0.025 0.000 2.133 359 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 359 D C 2.230 178.553 176.300 0.038 0.000 0.997 359 D CA 0.714 54.731 54.000 0.028 0.000 0.840 359 D CB -0.459 40.355 40.800 0.024 0.000 0.947 359 D HN 0.167 nan 8.370 nan 0.000 0.452 360 L N 0.469 121.716 121.223 0.040 0.000 2.079 360 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 360 L C 2.293 179.199 176.870 0.060 0.000 1.081 360 L CA 1.294 56.164 54.840 0.051 0.000 0.752 360 L CB -0.335 41.752 42.059 0.048 0.000 0.896 360 L HN 0.021 nan 8.230 nan 0.000 0.433 361 K N -0.214 120.219 120.400 0.054 0.000 2.280 361 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 361 K C 1.839 178.475 176.600 0.059 0.000 1.047 361 K CA 1.106 57.429 56.287 0.059 0.000 0.942 361 K CB -0.342 32.189 32.500 0.052 0.000 0.739 361 K HN 0.405 nan 8.250 nan 0.000 0.457 362 G N 0.513 109.344 108.800 0.052 0.000 2.985 362 G HA2 0.014 3.974 3.960 -0.000 0.000 0.209 362 G HA3 0.014 3.974 3.960 -0.000 0.000 0.209 362 G C 0.090 175.026 174.900 0.060 0.000 1.165 362 G CA -0.282 44.847 45.100 0.049 0.000 0.776 362 G HN -0.030 nan 8.290 nan 0.000 0.541 363 L N 1.909 123.178 121.223 0.077 0.000 2.455 363 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 363 L C -0.210 176.735 176.870 0.126 0.000 1.174 363 L CA -0.525 54.376 54.840 0.101 0.000 0.869 363 L CB 0.800 42.929 42.059 0.117 0.000 1.130 363 L HN 0.023 nan 8.230 nan 0.000 0.474 364 D N 3.016 123.499 120.400 0.139 0.000 2.302 364 D HA 0.332 4.972 4.640 -0.000 0.000 0.248 364 D C -0.250 176.248 176.300 0.330 0.000 1.094 364 D CA -0.275 53.836 54.000 0.185 0.000 0.897 364 D CB 1.576 42.457 40.800 0.135 0.000 1.200 364 D HN 0.078 nan 8.370 nan 0.000 0.429 365 L N 1.629 123.033 121.223 0.303 0.000 2.322 365 L HA 0.432 4.772 4.340 -0.000 0.000 0.269 365 L C -0.356 176.701 176.870 0.310 0.000 1.012 365 L CA -0.957 54.066 54.840 0.305 0.000 0.815 365 L CB 0.996 43.202 42.059 0.245 0.000 1.295 365 L HN 0.285 nan 8.230 nan 0.000 0.438 366 F N 1.447 121.384 119.950 -0.021 0.000 2.411 366 F HA 0.276 4.803 4.527 -0.000 0.000 0.355 366 F C 0.410 176.230 175.800 0.035 0.000 1.117 366 F CA -0.594 57.352 58.000 -0.090 0.000 1.139 366 F CB 0.739 39.447 39.000 -0.487 0.000 1.120 366 F HN 0.555 nan 8.300 nan 0.000 0.493 367 D N 5.282 125.469 120.400 -0.354 0.000 2.348 367 D HA 0.046 4.686 4.640 -0.000 0.000 0.253 367 D C -0.574 175.588 176.300 -0.231 0.000 1.161 367 D CA 0.136 54.016 54.000 -0.200 0.000 0.876 367 D CB 0.372 41.050 40.800 -0.203 0.000 1.160 367 D HN 0.677 nan 8.370 nan 0.000 0.459 368 N N 4.750 123.514 118.700 0.108 0.000 2.707 368 N HA 0.205 4.945 4.740 -0.000 0.000 0.235 368 N C -1.923 173.618 175.510 0.052 0.000 1.028 368 N CA -1.779 51.421 53.050 0.249 0.000 0.906 368 N CB 1.311 40.092 38.487 0.491 0.000 1.131 368 N HN 0.285 nan 8.380 nan 0.000 0.509 369 P HA -0.026 nan 4.420 nan 0.000 0.233 369 P C -0.440 176.672 177.300 -0.313 0.000 1.167 369 P CA 0.575 63.503 63.100 -0.286 0.000 0.770 369 P CB 0.052 31.506 31.700 -0.409 0.000 0.837 370 Y N 0.021 120.285 120.300 -0.059 0.000 2.326 370 Y HA 0.461 5.010 4.550 -0.000 0.000 0.324 370 Y C 2.070 177.997 175.900 0.046 0.000 1.291 370 Y CA -0.316 57.747 58.100 -0.063 0.000 1.348 370 Y CB 0.298 38.626 38.460 -0.220 0.000 1.294 370 Y HN -0.127 nan 8.280 nan 0.000 0.525 371 G N -0.246 108.707 108.800 0.254 0.000 2.928 371 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.163 371 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.163 371 G C 0.553 175.680 174.900 0.378 0.000 1.573 371 G CA -0.144 45.120 45.100 0.273 0.000 1.084 371 G HN 0.785 nan 8.290 nan 0.000 0.569 372 Y N 0.469 120.922 120.300 0.255 0.000 2.224 372 Y HA -0.060 4.490 4.550 -0.000 0.000 0.289 372 Y C 2.713 178.731 175.900 0.197 0.000 1.146 372 Y CA 2.146 60.372 58.100 0.210 0.000 1.182 372 Y CB 0.362 38.905 38.460 0.139 0.000 0.983 372 Y HN 0.261 nan 8.280 nan 0.000 0.524 373 E N -0.727 119.619 120.200 0.243 0.000 2.481 373 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 373 E C -0.335 176.369 176.600 0.173 0.000 1.047 373 E CA 0.407 56.902 56.400 0.158 0.000 0.867 373 E CB -0.421 29.388 29.700 0.183 0.000 0.858 373 E HN 0.448 nan 8.360 nan 0.000 0.513 374 Y N 0.000 120.320 120.300 0.033 0.000 2.660 374 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 374 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 374 Y CB 0.000 38.410 38.460 -0.084 0.000 1.050 374 Y HN 0.000 nan 8.280 nan 0.000 0.758