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 1gve_1_A DATA FIRST_RESID 4 DATA SEQUENCE ARPATVLGAM EMGRRMDVTS SSRSVRAFLQ RGHTEIDTAF VYANGQSETI DATA SEQUENCE LGDLGLGLGR SGCKVKIATK AAPMFGKTLK PADVRFQLET SLKRLQCPRV DATA SEQUENCE DLFYLHFPDH GTPIEETLQA CHQLHQEGKF VELGLSNYVS WEVAEICTLC DATA SEQUENCE KKNGWIMPTV YQGMYNAITR QVETELFPCL RHFGLRFYAF NPLAGGLLTG DATA SEQUENCE RYKYQDKDGK NPESRFFGNP FSQLYMDRYW KEEHFNGIAL VEKALKTTYG DATA SEQUENCE PTAPSMISAA VRWMYHHSQL KGTQGDAVIL GMSSLEQLEQ NLALVEEGPL DATA SEQUENCE EPAVVDAFDQ AWNLVAHECP NYFR 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.585 177.584 0.001 0.000 1.274 4 A CA 0.000 52.042 52.037 0.009 0.000 0.836 4 A CB 0.000 19.007 19.000 0.012 0.000 0.831 5 R N 0.887 121.391 120.500 0.006 0.000 2.774 5 R HA 0.542 4.876 4.340 -0.010 0.000 0.269 5 R C -2.441 173.881 176.300 0.037 0.000 1.068 5 R CA -0.845 55.255 56.100 0.001 0.000 1.180 5 R CB -0.425 29.880 30.300 0.009 0.000 1.077 5 R HN 0.356 nan 8.270 nan 0.000 0.513 6 P HA -0.002 nan 4.420 nan 0.000 0.268 6 P C -0.717 176.647 177.300 0.106 0.000 1.208 6 P CA 0.120 63.224 63.100 0.006 0.000 0.777 6 P CB 0.568 32.170 31.700 -0.163 0.000 0.875 7 A N 2.112 124.960 122.820 0.046 0.000 2.327 7 A HA 0.476 4.790 4.320 -0.010 0.000 0.255 7 A C 0.054 177.658 177.584 0.032 0.000 1.099 7 A CA 0.278 52.344 52.037 0.050 0.000 0.801 7 A CB -0.217 18.783 19.000 0.000 0.000 1.062 7 A HN 0.504 nan 8.150 nan 0.000 0.496 8 T N 0.355 114.887 114.554 -0.036 0.000 2.824 8 T HA 0.539 4.883 4.350 -0.010 0.000 0.282 8 T C -0.756 173.942 174.700 -0.005 0.000 0.993 8 T CA -0.290 61.747 62.100 -0.105 0.000 0.967 8 T CB 1.256 69.825 68.868 -0.497 0.000 0.960 8 T HN 0.467 nan 8.240 nan 0.000 0.441 9 V N 3.705 123.628 119.914 0.016 0.000 2.555 9 V HA 0.490 4.604 4.120 -0.010 0.000 0.302 9 V C -0.459 175.587 176.094 -0.081 0.000 1.038 9 V CA -0.998 61.321 62.300 0.032 0.000 0.887 9 V CB 1.941 33.674 31.823 -0.150 0.000 0.991 9 V HN 0.720 nan 8.190 nan 0.000 0.434 10 L N 4.258 125.221 121.223 -0.434 0.000 2.278 10 L HA 0.684 5.018 4.340 -0.010 0.000 0.287 10 L C 0.745 177.439 176.870 -0.294 0.000 1.072 10 L CA 0.437 54.886 54.840 -0.652 0.000 0.819 10 L CB 0.662 41.899 42.059 -1.370 0.000 1.176 10 L HN 0.757 nan 8.230 nan 0.000 0.435 11 G N 3.996 112.692 108.800 -0.173 0.000 2.349 11 G HA2 0.460 4.414 3.960 -0.010 0.000 0.281 11 G HA3 0.460 4.414 3.960 -0.010 0.000 0.281 11 G C 0.321 175.147 174.900 -0.122 0.000 1.182 11 G CA 0.062 45.097 45.100 -0.108 0.000 0.899 11 G HN 1.019 nan 8.290 nan 0.000 0.455 12 A N 3.359 126.132 122.820 -0.077 0.000 2.460 12 A HA 0.243 4.557 4.320 -0.010 0.000 0.258 12 A C 1.721 179.251 177.584 -0.090 0.000 1.300 12 A CA 0.085 52.089 52.037 -0.055 0.000 0.913 12 A CB -0.161 18.844 19.000 0.008 0.000 1.031 12 A HN 0.745 nan 8.150 nan 0.000 0.512 13 M N -0.443 118.966 119.600 -0.318 0.000 2.202 13 M HA -0.136 4.338 4.480 -0.010 0.000 0.262 13 M C 1.152 177.281 176.300 -0.286 0.000 1.063 13 M CA 1.660 56.553 55.300 -0.679 0.000 1.097 13 M CB 0.082 32.160 32.600 -0.871 0.000 1.382 13 M HN 0.304 nan 8.290 nan 0.000 0.413 14 E N 0.011 120.110 120.200 -0.169 0.000 2.474 14 E HA 0.106 4.449 4.350 -0.010 0.000 0.194 14 E C 0.141 176.717 176.600 -0.040 0.000 1.041 14 E CA 0.170 56.519 56.400 -0.085 0.000 0.874 14 E CB -0.079 29.578 29.700 -0.071 0.000 0.914 14 E HN 0.591 nan 8.360 nan 0.000 0.498 15 M N 0.458 120.039 119.600 -0.032 0.000 2.364 15 M HA 0.103 4.576 4.480 -0.010 0.000 0.342 15 M C 0.970 177.277 176.300 0.012 0.000 1.601 15 M CA 0.769 56.066 55.300 -0.005 0.000 1.156 15 M CB 0.303 32.905 32.600 0.002 0.000 1.912 15 M HN 0.228 nan 8.290 nan 0.000 0.460 16 G N 2.398 111.203 108.800 0.009 0.000 2.179 16 G HA2 -0.232 3.722 3.960 -0.010 0.000 0.220 16 G HA3 -0.232 3.722 3.960 -0.010 0.000 0.220 16 G C 0.543 175.451 174.900 0.014 0.000 0.990 16 G CA 0.437 45.546 45.100 0.015 0.000 0.646 16 G HN 0.643 nan 8.290 nan 0.000 0.517 17 R N -0.347 120.158 120.500 0.009 0.000 1.787 17 R HA 0.475 4.809 4.340 -0.010 0.000 0.132 17 R C 2.307 178.607 176.300 -0.000 0.000 2.093 17 R CA 0.191 56.295 56.100 0.007 0.000 1.747 17 R CB -0.026 30.279 30.300 0.008 0.000 1.388 17 R HN 0.128 nan 8.270 nan 0.000 0.484 18 R N -0.148 120.349 120.500 -0.005 0.000 2.276 18 R HA 0.152 4.486 4.340 -0.010 0.000 0.203 18 R C 0.105 176.405 176.300 -0.001 0.000 1.017 18 R CA 0.665 56.764 56.100 -0.002 0.000 1.010 18 R CB 0.112 30.411 30.300 -0.003 0.000 0.900 18 R HN 0.272 nan 8.270 nan 0.000 0.469 19 M N 1.729 121.327 119.600 -0.003 0.000 2.167 19 M HA 0.113 4.586 4.480 -0.010 0.000 0.333 19 M C -0.732 175.569 176.300 0.002 0.000 1.030 19 M CA -1.010 54.289 55.300 -0.001 0.000 0.963 19 M CB 1.796 34.393 32.600 -0.005 0.000 1.589 19 M HN -0.031 nan 8.290 nan 0.000 0.431 20 D N 2.262 122.665 120.400 0.005 0.000 2.414 20 D HA 0.121 4.755 4.640 -0.010 0.000 0.251 20 D C 0.870 177.175 176.300 0.008 0.000 1.252 20 D CA -0.612 53.392 54.000 0.006 0.000 0.999 20 D CB 0.597 41.400 40.800 0.006 0.000 1.093 20 D HN 0.298 nan 8.370 nan 0.000 0.515 21 V N 0.090 120.009 119.914 0.008 0.000 2.332 21 V HA -0.270 3.844 4.120 -0.010 0.000 0.248 21 V C 2.474 178.576 176.094 0.012 0.000 1.055 21 V CA 2.496 64.802 62.300 0.010 0.000 1.038 21 V CB -1.013 30.816 31.823 0.010 0.000 0.651 21 V HN 0.712 nan 8.190 nan 0.000 0.450 22 T N 0.592 115.153 114.554 0.011 0.000 2.652 22 T HA -0.205 4.139 4.350 -0.010 0.000 0.267 22 T C 2.106 176.815 174.700 0.015 0.000 1.039 22 T CA 2.151 64.259 62.100 0.013 0.000 1.153 22 T CB -0.386 68.489 68.868 0.011 0.000 0.863 22 T HN 0.752 nan 8.240 nan 0.000 0.428 23 S N 1.106 116.814 115.700 0.013 0.000 2.402 23 S HA -0.044 4.420 4.470 -0.010 0.000 0.229 23 S C 2.313 176.922 174.600 0.015 0.000 1.021 23 S CA 1.146 59.355 58.200 0.015 0.000 0.974 23 S CB -0.470 62.737 63.200 0.012 0.000 0.800 23 S HN 0.343 nan 8.310 nan 0.000 0.484 24 S N 1.741 117.448 115.700 0.012 0.000 2.355 24 S HA -0.059 4.405 4.470 -0.010 0.000 0.222 24 S C 2.172 176.783 174.600 0.017 0.000 1.031 24 S CA 1.224 59.429 58.200 0.009 0.000 0.993 24 S CB -0.710 62.495 63.200 0.007 0.000 0.859 24 S HN 0.673 nan 8.310 nan 0.000 0.453 25 S N 1.399 117.111 115.700 0.021 0.000 2.356 25 S HA -0.187 4.277 4.470 -0.010 0.000 0.223 25 S C 2.305 176.927 174.600 0.036 0.000 1.032 25 S CA 1.715 59.932 58.200 0.028 0.000 1.005 25 S CB -0.478 62.736 63.200 0.024 0.000 0.867 25 S HN 0.584 nan 8.310 nan 0.000 0.449 26 R N 0.844 121.363 120.500 0.033 0.000 2.105 26 R HA 0.029 4.363 4.340 -0.010 0.000 0.239 26 R C 2.531 178.862 176.300 0.053 0.000 1.135 26 R CA 2.200 58.323 56.100 0.038 0.000 0.967 26 R CB -1.772 28.547 30.300 0.031 0.000 0.861 26 R HN 0.592 nan 8.270 nan 0.000 0.442 27 S N 0.135 115.864 115.700 0.048 0.000 2.368 27 S HA -0.085 4.379 4.470 -0.010 0.000 0.224 27 S C 2.237 176.895 174.600 0.096 0.000 1.029 27 S CA 1.284 59.520 58.200 0.060 0.000 0.988 27 S CB -0.100 63.114 63.200 0.025 0.000 0.838 27 S HN 0.360 nan 8.310 nan 0.000 0.462 28 V N 2.028 121.989 119.914 0.077 0.000 2.343 28 V HA -0.224 3.890 4.120 -0.010 0.000 0.247 28 V C 3.034 179.232 176.094 0.173 0.000 1.051 28 V CA 2.248 64.620 62.300 0.121 0.000 1.036 28 V CB -1.198 30.673 31.823 0.080 0.000 0.654 28 V HN 0.600 nan 8.190 nan 0.000 0.451 29 R N 0.102 120.669 120.500 0.112 0.000 2.081 29 R HA -0.053 4.281 4.340 -0.010 0.000 0.235 29 R C 2.329 178.691 176.300 0.102 0.000 1.131 29 R CA 2.084 58.239 56.100 0.093 0.000 0.960 29 R CB -1.509 28.826 30.300 0.058 0.000 0.856 29 R HN 0.628 nan 8.270 nan 0.000 0.436 30 A N -0.073 122.815 122.820 0.114 0.000 1.902 30 A HA 0.006 4.319 4.320 -0.010 0.000 0.217 30 A C 2.251 179.932 177.584 0.162 0.000 1.181 30 A CA 1.528 53.632 52.037 0.111 0.000 0.623 30 A CB -0.600 18.466 19.000 0.109 0.000 0.818 30 A HN 0.695 nan 8.150 nan 0.000 0.443 31 F N 0.623 120.612 119.950 0.065 0.000 2.102 31 F HA -0.121 4.400 4.527 -0.010 0.000 0.298 31 F C 1.885 177.745 175.800 0.099 0.000 1.105 31 F CA 1.719 59.788 58.000 0.115 0.000 1.239 31 F CB -0.222 38.838 39.000 0.101 0.000 0.991 31 F HN 0.132 nan 8.300 nan 0.000 0.474 32 L N -0.083 121.203 121.223 0.105 0.000 2.083 32 L HA -0.223 4.111 4.340 -0.010 0.000 0.209 32 L C 2.442 179.248 176.870 -0.107 0.000 1.083 32 L CA 1.335 56.152 54.840 -0.038 0.000 0.752 32 L CB -0.868 41.236 42.059 0.074 0.000 0.899 32 L HN 0.249 nan 8.230 nan 0.000 0.433 33 Q N -0.444 119.323 119.800 -0.055 0.000 2.224 33 Q HA -0.123 4.211 4.340 -0.010 0.000 0.203 33 Q C 1.983 177.899 176.000 -0.140 0.000 0.970 33 Q CA 0.766 56.526 55.803 -0.072 0.000 0.865 33 Q CB 0.049 28.771 28.738 -0.028 0.000 0.922 33 Q HN 0.337 nan 8.270 nan 0.000 0.445 34 R N -0.720 119.655 120.500 -0.208 0.000 2.323 34 R HA 0.015 4.349 4.340 -0.010 0.000 0.198 34 R C 1.171 177.123 176.300 -0.580 0.000 0.988 34 R CA 0.883 56.783 56.100 -0.333 0.000 1.041 34 R CB 0.261 30.397 30.300 -0.272 0.000 0.926 34 R HN 0.465 nan 8.270 nan 0.000 0.476 35 G N 0.670 109.178 108.800 -0.487 0.000 2.176 35 G HA2 -0.218 3.736 3.960 -0.010 0.000 0.232 35 G HA3 -0.218 3.736 3.960 -0.010 0.000 0.232 35 G C 0.104 174.721 174.900 -0.472 0.000 0.986 35 G CA -0.063 44.785 45.100 -0.419 0.000 0.643 35 G HN 0.374 nan 8.290 nan 0.000 0.522 36 H N 0.223 119.022 119.070 -0.451 0.000 2.546 36 H HA 0.572 5.121 4.556 -0.010 0.000 0.365 36 H C 1.562 176.633 175.328 -0.429 0.000 1.220 36 H CA 0.931 56.636 56.048 -0.572 0.000 1.386 36 H CB 1.294 30.334 29.762 -1.203 0.000 1.510 36 H HN 0.408 nan 8.280 nan 0.000 0.591 37 T N -2.712 111.855 114.554 0.022 0.000 2.992 37 T HA 0.150 4.494 4.350 -0.010 0.000 0.255 37 T C 0.354 175.247 174.700 0.322 0.000 0.938 37 T CA -0.305 61.892 62.100 0.163 0.000 0.895 37 T CB 0.662 69.584 68.868 0.091 0.000 1.221 37 T HN 0.438 nan 8.240 nan 0.000 0.512 38 E N 1.167 121.595 120.200 0.381 0.000 2.197 38 E HA 0.615 4.959 4.350 -0.010 0.000 0.281 38 E C -1.031 175.698 176.600 0.215 0.000 0.995 38 E CA -0.544 56.020 56.400 0.272 0.000 0.808 38 E CB 1.912 31.723 29.700 0.185 0.000 1.093 38 E HN 0.426 nan 8.360 nan 0.000 0.394 39 I N 1.978 122.614 120.570 0.111 0.000 2.474 39 I HA 0.214 4.378 4.170 -0.010 0.000 0.294 39 I C -0.665 175.477 176.117 0.042 0.000 1.005 39 I CA -0.747 60.540 61.300 -0.022 0.000 1.113 39 I CB 1.923 39.909 38.000 -0.023 0.000 1.289 39 I HN 0.458 nan 8.210 nan 0.000 0.436 40 D N 3.888 124.298 120.400 0.017 0.000 2.381 40 D HA 0.465 5.099 4.640 -0.010 0.000 0.235 40 D C -0.512 175.852 176.300 0.107 0.000 1.068 40 D CA -0.037 54.010 54.000 0.079 0.000 0.832 40 D CB 1.519 42.361 40.800 0.072 0.000 1.101 40 D HN 0.515 nan 8.370 nan 0.000 0.515 41 T N 1.692 116.303 114.554 0.095 0.000 2.645 41 T HA 0.907 5.250 4.350 -0.010 0.000 0.273 41 T C -1.626 172.938 174.700 -0.227 0.000 0.960 41 T CA -0.258 61.925 62.100 0.138 0.000 1.051 41 T CB 1.042 69.984 68.868 0.122 0.000 1.366 41 T HN 0.541 nan 8.240 nan 0.000 0.536 42 A N -0.171 122.396 122.820 -0.422 0.000 2.605 42 A HA 0.587 4.901 4.320 -0.010 0.000 0.294 42 A C 0.013 177.468 177.584 -0.214 0.000 1.062 42 A CA -0.485 51.198 52.037 -0.590 0.000 0.682 42 A CB 0.206 18.366 19.000 -1.400 0.000 1.278 42 A HN 0.862 nan 8.150 nan 0.000 0.410 43 F N 2.005 121.856 119.950 -0.165 0.000 2.120 43 F HA -0.207 4.314 4.527 -0.010 0.000 0.300 43 F C 2.050 177.881 175.800 0.050 0.000 1.095 43 F CA 3.311 61.298 58.000 -0.021 0.000 1.249 43 F CB 0.171 39.183 39.000 0.019 0.000 0.995 43 F HN 0.531 nan 8.300 nan 0.000 0.480 44 V N -2.529 117.416 119.914 0.051 0.000 3.306 44 V HA -0.039 4.075 4.120 -0.010 0.000 0.264 44 V C 0.433 176.689 176.094 0.270 0.000 1.149 44 V CA -0.042 62.305 62.300 0.079 0.000 1.143 44 V CB -1.700 29.987 31.823 -0.225 0.000 0.767 44 V HN 0.135 nan 8.190 nan 0.000 0.476 45 Y N 1.403 121.763 120.300 0.100 0.000 2.526 45 Y HA 0.522 5.066 4.550 -0.009 0.000 0.330 45 Y C 1.414 177.363 175.900 0.083 0.000 1.156 45 Y CA -0.359 57.798 58.100 0.094 0.000 1.419 45 Y CB -0.167 38.318 38.460 0.042 0.000 1.250 45 Y HN 0.454 nan 8.280 nan 0.000 0.540 46 A N 3.351 126.328 122.820 0.260 0.000 2.799 46 A HA -0.339 3.974 4.320 -0.010 0.000 0.287 46 A C 0.908 178.563 177.584 0.117 0.000 1.484 46 A CA 0.877 53.001 52.037 0.145 0.000 0.813 46 A CB -2.182 16.871 19.000 0.087 0.000 1.009 46 A HN 0.934 nan 8.150 nan 0.000 0.545 47 N N -3.188 115.621 118.700 0.181 0.000 2.725 47 N HA -0.207 4.527 4.740 -0.010 0.000 0.249 47 N C 1.493 176.997 175.510 -0.010 0.000 1.103 47 N CA 2.585 55.696 53.050 0.101 0.000 0.707 47 N CB -1.565 36.916 38.487 -0.010 0.000 1.043 47 N HN 2.434 nan 8.380 nan 0.000 0.553 48 G N -1.490 107.297 108.800 -0.021 0.000 2.218 48 G HA2 -0.307 3.647 3.960 -0.010 0.000 0.216 48 G HA3 -0.307 3.647 3.960 -0.010 0.000 0.216 48 G C 0.708 175.592 174.900 -0.027 0.000 0.994 48 G CA 0.430 45.471 45.100 -0.098 0.000 0.637 48 G HN 0.342 nan 8.290 nan 0.000 0.505 49 Q N 0.758 120.563 119.800 0.009 0.000 2.311 49 Q HA 0.092 4.426 4.340 -0.010 0.000 0.203 49 Q C 2.566 178.586 176.000 0.032 0.000 0.954 49 Q CA 1.471 57.284 55.803 0.016 0.000 0.885 49 Q CB -0.152 28.596 28.738 0.016 0.000 0.963 49 Q HN 0.596 nan 8.270 nan 0.000 0.471 50 S N 0.980 116.716 115.700 0.061 0.000 2.348 50 S HA -0.162 4.302 4.470 -0.010 0.000 0.221 50 S C 1.698 176.332 174.600 0.058 0.000 1.033 50 S CA 1.242 59.487 58.200 0.075 0.000 1.010 50 S CB 0.097 63.388 63.200 0.152 0.000 0.891 50 S HN 0.370 nan 8.310 nan 0.000 0.442 51 E N -0.135 120.096 120.200 0.051 0.000 2.077 51 E HA -0.101 4.243 4.350 -0.010 0.000 0.193 51 E C 2.197 178.812 176.600 0.024 0.000 0.989 51 E CA 1.666 58.088 56.400 0.037 0.000 0.800 51 E CB -0.314 29.402 29.700 0.027 0.000 0.746 51 E HN 0.517 nan 8.360 nan 0.000 0.452 52 T N 1.253 115.815 114.554 0.015 0.000 2.708 52 T HA -0.142 4.202 4.350 -0.010 0.000 0.266 52 T C 1.963 176.672 174.700 0.014 0.000 1.037 52 T CA 0.955 63.061 62.100 0.009 0.000 1.146 52 T CB -0.208 68.662 68.868 0.002 0.000 0.865 52 T HN 0.104 nan 8.240 nan 0.000 0.435 53 I N 0.663 121.243 120.570 0.017 0.000 2.163 53 I HA -0.166 3.998 4.170 -0.010 0.000 0.243 53 I C 2.252 178.381 176.117 0.021 0.000 1.085 53 I CA 1.301 62.612 61.300 0.018 0.000 1.347 53 I CB -0.370 37.641 38.000 0.018 0.000 1.044 53 I HN 0.197 nan 8.210 nan 0.000 0.408 54 L N 0.218 121.456 121.223 0.025 0.000 2.083 54 L HA -0.133 4.201 4.340 -0.010 0.000 0.209 54 L C 2.428 179.315 176.870 0.028 0.000 1.083 54 L CA 1.415 56.272 54.840 0.028 0.000 0.752 54 L CB -0.894 41.185 42.059 0.034 0.000 0.899 54 L HN 0.316 nan 8.230 nan 0.000 0.433 55 G N -1.791 107.023 108.800 0.024 0.000 2.776 55 G HA2 -0.152 3.802 3.960 -0.010 0.000 0.209 55 G HA3 -0.152 3.802 3.960 -0.010 0.000 0.209 55 G C 1.000 175.911 174.900 0.017 0.000 1.145 55 G CA 0.252 45.364 45.100 0.021 0.000 0.791 55 G HN 0.250 nan 8.290 nan 0.000 0.530 56 D N -0.255 120.155 120.400 0.018 0.000 2.433 56 D HA 0.143 4.777 4.640 -0.010 0.000 0.211 56 D C 2.149 178.460 176.300 0.017 0.000 1.114 56 D CA -0.174 53.835 54.000 0.015 0.000 0.837 56 D CB 0.524 41.332 40.800 0.013 0.000 0.984 56 D HN 0.262 nan 8.370 nan 0.000 0.505 57 L N -0.063 121.173 121.223 0.022 0.000 2.610 57 L HA 0.132 4.466 4.340 -0.010 0.000 0.232 57 L C 1.343 178.228 176.870 0.025 0.000 1.149 57 L CA 0.404 55.259 54.840 0.025 0.000 0.872 57 L CB -0.276 41.802 42.059 0.032 0.000 0.992 57 L HN 0.043 nan 8.230 nan 0.000 0.447 58 G N 0.637 109.450 108.800 0.021 0.000 2.249 58 G HA2 -0.294 3.660 3.960 -0.010 0.000 0.273 58 G HA3 -0.294 3.660 3.960 -0.010 0.000 0.273 58 G C 0.711 175.625 174.900 0.023 0.000 1.036 58 G CA 0.316 45.428 45.100 0.019 0.000 0.824 58 G HN 0.395 nan 8.290 nan 0.000 0.504 59 L N -0.232 121.008 121.223 0.028 0.000 2.418 59 L HA 0.324 4.658 4.340 -0.010 0.000 0.218 59 L C 2.181 179.069 176.870 0.030 0.000 1.125 59 L CA 0.743 55.604 54.840 0.034 0.000 0.835 59 L CB -0.090 41.996 42.059 0.045 0.000 0.953 59 L HN 1.030 nan 8.230 nan 0.000 0.454 60 G N 1.304 110.119 108.800 0.024 0.000 2.298 60 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.287 60 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.287 60 G C 0.127 175.041 174.900 0.024 0.000 1.075 60 G CA -0.288 44.825 45.100 0.020 0.000 0.960 60 G HN 0.197 nan 8.290 nan 0.000 0.502 61 L N -0.672 120.568 121.223 0.028 0.000 2.514 61 L HA 0.348 4.682 4.340 -0.010 0.000 0.280 61 L C 1.959 178.845 176.870 0.026 0.000 1.223 61 L CA 1.287 56.148 54.840 0.034 0.000 0.864 61 L CB 0.350 42.432 42.059 0.038 0.000 1.118 61 L HN 1.213 nan 8.230 nan 0.000 0.494 62 G N 1.982 110.801 108.800 0.032 0.000 2.189 62 G HA2 -0.287 3.667 3.960 -0.010 0.000 0.267 62 G HA3 -0.287 3.667 3.960 -0.010 0.000 0.267 62 G C 0.409 175.316 174.900 0.012 0.000 0.975 62 G CA 0.041 45.155 45.100 0.024 0.000 0.644 62 G HN 0.617 nan 8.290 nan 0.000 0.537 63 R N 0.805 121.313 120.500 0.012 0.000 2.404 63 R HA 0.505 4.839 4.340 -0.010 0.000 0.291 63 R C 0.843 177.148 176.300 0.009 0.000 1.025 63 R CA 0.195 56.299 56.100 0.006 0.000 0.991 63 R CB 1.230 31.533 30.300 0.005 0.000 1.053 63 R HN 0.527 nan 8.270 nan 0.000 0.479 64 S N 1.043 116.744 115.700 0.003 0.000 2.555 64 S HA 0.213 4.677 4.470 -0.010 0.000 0.293 64 S C 1.071 175.675 174.600 0.007 0.000 1.248 64 S CA 0.507 58.709 58.200 0.005 0.000 1.096 64 S CB 0.482 63.681 63.200 -0.001 0.000 0.881 64 S HN 0.946 nan 8.310 nan 0.000 0.498 65 G N 1.766 110.573 108.800 0.012 0.000 2.260 65 G HA2 -0.204 3.750 3.960 -0.010 0.000 0.179 65 G HA3 -0.204 3.750 3.960 -0.010 0.000 0.179 65 G C 0.232 175.142 174.900 0.018 0.000 1.002 65 G CA -0.284 44.823 45.100 0.012 0.000 0.677 65 G HN 1.083 nan 8.290 nan 0.000 0.486 66 C N 1.805 121.119 119.300 0.023 0.000 2.514 66 C HA 0.691 5.145 4.460 -0.010 0.000 0.392 66 C C 1.827 176.838 174.990 0.036 0.000 1.294 66 C CA 1.246 60.282 59.018 0.031 0.000 1.957 66 C CB 0.471 28.233 27.740 0.035 0.000 2.541 66 C HN 0.840 nan 8.230 nan 0.000 0.569 67 K N 3.526 123.948 120.400 0.038 0.000 2.323 67 K HA 0.258 4.572 4.320 -0.010 0.000 0.197 67 K C 0.425 177.060 176.600 0.059 0.000 1.043 67 K CA 0.661 56.971 56.287 0.039 0.000 0.997 67 K CB -0.334 32.182 32.500 0.027 0.000 0.807 67 K HN 0.678 nan 8.250 nan 0.000 0.497 68 V N 3.063 123.020 119.914 0.071 0.000 2.530 68 V HA 0.256 4.370 4.120 -0.010 0.000 0.282 68 V C -0.277 175.877 176.094 0.100 0.000 1.048 68 V CA -0.923 61.438 62.300 0.102 0.000 0.997 68 V CB 1.381 33.266 31.823 0.103 0.000 0.987 68 V HN 0.345 nan 8.190 nan 0.000 0.477 69 K N 4.252 124.726 120.400 0.123 0.000 2.221 69 K HA 0.606 4.920 4.320 -0.010 0.000 0.258 69 K C -0.906 175.768 176.600 0.123 0.000 0.944 69 K CA -0.758 55.598 56.287 0.116 0.000 0.823 69 K CB 2.731 35.307 32.500 0.126 0.000 1.113 69 K HN 0.532 nan 8.250 nan 0.000 0.431 70 I N 1.390 122.025 120.570 0.108 0.000 2.474 70 I HA 0.450 4.614 4.170 -0.010 0.000 0.294 70 I C -1.127 175.060 176.117 0.117 0.000 1.005 70 I CA -0.536 60.827 61.300 0.104 0.000 1.113 70 I CB 1.668 39.718 38.000 0.083 0.000 1.289 70 I HN 0.701 nan 8.210 nan 0.000 0.436 71 A N 4.849 127.750 122.820 0.134 0.000 2.342 71 A HA 0.844 5.158 4.320 -0.010 0.000 0.323 71 A C -0.396 177.273 177.584 0.142 0.000 1.125 71 A CA -0.389 51.745 52.037 0.163 0.000 0.785 71 A CB 1.397 20.563 19.000 0.276 0.000 1.221 71 A HN 0.708 nan 8.150 nan 0.000 0.463 72 T N 0.642 115.286 114.554 0.151 0.000 2.804 72 T HA 0.712 5.056 4.350 -0.010 0.000 0.290 72 T C -1.287 173.450 174.700 0.061 0.000 1.099 72 T CA -0.580 61.574 62.100 0.089 0.000 1.011 72 T CB 1.078 70.010 68.868 0.107 0.000 1.291 72 T HN 0.678 nan 8.240 nan 0.000 0.523 73 K N 0.444 120.795 120.400 -0.081 0.000 2.502 73 K HA 0.742 5.056 4.320 -0.010 0.000 0.257 73 K C -1.453 175.058 176.600 -0.149 0.000 0.938 73 K CA -1.041 55.079 56.287 -0.278 0.000 0.819 73 K CB 2.255 34.418 32.500 -0.561 0.000 1.333 73 K HN 0.637 nan 8.250 nan 0.000 0.434 74 A N 1.246 123.882 122.820 -0.306 0.000 2.317 74 A HA 0.819 5.133 4.320 -0.010 0.000 0.327 74 A C -0.947 176.484 177.584 -0.255 0.000 1.178 74 A CA -0.552 51.375 52.037 -0.184 0.000 0.817 74 A CB 1.144 20.085 19.000 -0.098 0.000 1.189 74 A HN 0.732 nan 8.150 nan 0.000 0.489 75 A N 3.124 125.780 122.820 -0.273 0.000 2.386 75 A HA 0.855 5.169 4.320 -0.010 0.000 0.311 75 A C -2.872 174.423 177.584 -0.481 0.000 1.068 75 A CA -1.813 49.899 52.037 -0.543 0.000 0.743 75 A CB 1.406 20.090 19.000 -0.527 0.000 1.258 75 A HN 0.533 nan 8.150 nan 0.000 0.429 76 P HA 0.243 nan 4.420 nan 0.000 0.225 76 P C -0.643 176.573 177.300 -0.141 0.000 1.830 76 P CA 0.282 63.197 63.100 -0.309 0.000 1.051 76 P CB -0.549 30.983 31.700 -0.280 0.000 1.929 77 M N -2.150 117.394 119.600 -0.093 0.000 3.079 77 M HA 0.524 4.998 4.480 -0.010 0.000 0.277 77 M C -0.918 175.478 176.300 0.160 0.000 1.317 77 M CA -0.823 54.497 55.300 0.032 0.000 0.793 77 M CB 0.972 33.572 32.600 0.001 0.000 1.690 77 M HN -0.294 nan 8.290 nan 0.000 0.451 78 F N 0.845 120.882 119.950 0.144 0.000 3.093 78 F HA -0.090 4.431 4.527 -0.011 0.000 0.287 78 F C 1.203 177.061 175.800 0.097 0.000 0.882 78 F CA 1.979 60.062 58.000 0.139 0.000 1.063 78 F CB -2.504 36.622 39.000 0.209 0.000 1.097 78 F HN 1.186 nan 8.300 nan 0.000 0.604 79 G N -1.124 107.817 108.800 0.234 0.000 2.184 79 G HA2 -0.334 3.620 3.960 -0.010 0.000 0.264 79 G HA3 -0.334 3.620 3.960 -0.010 0.000 0.264 79 G C 0.532 175.475 174.900 0.072 0.000 0.975 79 G CA 0.533 45.706 45.100 0.123 0.000 0.642 79 G HN 0.387 nan 8.290 nan 0.000 0.536 80 K N 0.698 121.147 120.400 0.081 0.000 2.123 80 K HA 0.746 5.060 4.320 -0.010 0.000 0.248 80 K C 0.788 177.369 176.600 -0.030 0.000 0.969 80 K CA 0.262 56.552 56.287 0.004 0.000 0.882 80 K CB 1.556 34.050 32.500 -0.011 0.000 1.080 80 K HN 0.470 nan 8.250 nan 0.000 0.441 81 T N -2.967 111.554 114.554 -0.055 0.000 2.804 81 T HA 0.482 4.826 4.350 -0.010 0.000 0.272 81 T C 0.833 175.474 174.700 -0.098 0.000 0.986 81 T CA -0.837 61.221 62.100 -0.071 0.000 0.999 81 T CB 0.396 69.239 68.868 -0.042 0.000 1.307 81 T HN 0.361 nan 8.240 nan 0.000 0.586 82 L N 0.305 121.471 121.223 -0.095 0.000 2.848 82 L HA 0.312 4.646 4.340 -0.010 0.000 0.240 82 L C 0.709 177.555 176.870 -0.041 0.000 1.232 82 L CA -0.526 54.264 54.840 -0.083 0.000 1.031 82 L CB -0.185 41.815 42.059 -0.099 0.000 1.338 82 L HN 0.428 nan 8.230 nan 0.000 0.509 83 K N 0.847 121.227 120.400 -0.033 0.000 2.319 83 K HA 0.095 4.409 4.320 -0.010 0.000 0.265 83 K C -1.384 175.207 176.600 -0.014 0.000 1.000 83 K CA -1.374 54.903 56.287 -0.017 0.000 0.943 83 K CB 0.736 33.227 32.500 -0.015 0.000 0.950 83 K HN -0.218 nan 8.250 nan 0.000 0.485 84 P HA -0.272 nan 4.420 nan 0.000 0.217 84 P C 1.016 178.316 177.300 -0.001 0.000 1.162 84 P CA 2.102 65.197 63.100 -0.009 0.000 0.901 84 P CB 0.123 31.815 31.700 -0.013 0.000 0.793 85 A N -0.655 122.165 122.820 -0.001 0.000 1.940 85 A HA -0.231 4.082 4.320 -0.010 0.000 0.219 85 A C 1.950 179.554 177.584 0.033 0.000 1.176 85 A CA 2.253 54.297 52.037 0.012 0.000 0.631 85 A CB -1.375 17.625 19.000 -0.001 0.000 0.814 85 A HN 0.125 nan 8.150 nan 0.000 0.446 86 D N -0.668 119.734 120.400 0.004 0.000 2.194 86 D HA -0.025 4.609 4.640 -0.010 0.000 0.204 86 D C 2.024 178.330 176.300 0.011 0.000 0.964 86 D CA 1.023 55.024 54.000 0.001 0.000 0.846 86 D CB -0.209 40.562 40.800 -0.048 0.000 0.962 86 D HN 0.226 nan 8.370 nan 0.000 0.490 87 V N 0.889 120.808 119.914 0.009 0.000 2.307 87 V HA -0.192 3.922 4.120 -0.010 0.000 0.245 87 V C 2.530 178.645 176.094 0.034 0.000 1.045 87 V CA 1.523 63.850 62.300 0.044 0.000 1.024 87 V CB -0.410 31.456 31.823 0.073 0.000 0.651 87 V HN 0.129 nan 8.190 nan 0.000 0.449 88 R N -0.451 120.059 120.500 0.017 0.000 2.081 88 R HA -0.209 4.125 4.340 -0.010 0.000 0.235 88 R C 2.301 178.596 176.300 -0.008 0.000 1.131 88 R CA 2.044 58.133 56.100 -0.017 0.000 0.960 88 R CB -0.464 29.834 30.300 -0.003 0.000 0.856 88 R HN 0.457 nan 8.270 nan 0.000 0.436 89 F N 1.756 121.650 119.950 -0.093 0.000 2.095 89 F HA -0.221 4.299 4.527 -0.010 0.000 0.298 89 F C 2.211 177.926 175.800 -0.142 0.000 1.104 89 F CA 1.887 59.832 58.000 -0.091 0.000 1.232 89 F CB -0.142 38.807 39.000 -0.084 0.000 0.987 89 F HN 0.118 nan 8.300 nan 0.000 0.475 90 Q N -0.318 119.358 119.800 -0.207 0.000 2.046 90 Q HA -0.187 4.147 4.340 -0.010 0.000 0.200 90 Q C 2.179 178.061 176.000 -0.197 0.000 0.975 90 Q CA 1.638 57.133 55.803 -0.513 0.000 0.836 90 Q CB -0.555 27.780 28.738 -0.673 0.000 0.896 90 Q HN 0.450 nan 8.270 nan 0.000 0.428 91 L N 1.488 122.627 121.223 -0.139 0.000 2.017 91 L HA -0.185 4.149 4.340 -0.010 0.000 0.208 91 L C 1.855 178.625 176.870 -0.166 0.000 1.073 91 L CA 1.867 56.590 54.840 -0.195 0.000 0.745 91 L CB -0.448 41.302 42.059 -0.514 0.000 0.894 91 L HN 0.163 nan 8.230 nan 0.000 0.432 92 E N -1.205 118.883 120.200 -0.186 0.000 2.118 92 E HA -0.211 4.133 4.350 -0.010 0.000 0.195 92 E C 1.921 178.420 176.600 -0.169 0.000 0.992 92 E CA 1.784 58.084 56.400 -0.166 0.000 0.804 92 E CB -0.229 29.377 29.700 -0.157 0.000 0.741 92 E HN 0.555 nan 8.360 nan 0.000 0.458 93 T N 0.471 114.876 114.554 -0.248 0.000 2.777 93 T HA -0.107 4.237 4.350 -0.010 0.000 0.266 93 T C 2.140 176.833 174.700 -0.013 0.000 1.040 93 T CA 1.222 63.221 62.100 -0.169 0.000 1.141 93 T CB -0.138 68.607 68.868 -0.205 0.000 0.868 93 T HN 0.041 nan 8.240 nan 0.000 0.444 94 S N 1.372 117.106 115.700 0.056 0.000 2.368 94 S HA 0.026 4.490 4.470 -0.010 0.000 0.225 94 S C 2.036 176.649 174.600 0.021 0.000 1.030 94 S CA 0.849 59.097 58.200 0.080 0.000 0.999 94 S CB -0.481 62.793 63.200 0.124 0.000 0.844 94 S HN 0.364 nan 8.310 nan 0.000 0.459 95 L N 1.124 122.337 121.223 -0.016 0.000 2.079 95 L HA -0.167 4.166 4.340 -0.010 0.000 0.210 95 L C 2.519 179.377 176.870 -0.020 0.000 1.081 95 L CA 1.389 56.214 54.840 -0.024 0.000 0.752 95 L CB -0.438 41.591 42.059 -0.050 0.000 0.896 95 L HN 0.287 nan 8.230 nan 0.000 0.433 96 K N 0.438 120.820 120.400 -0.029 0.000 2.001 96 K HA -0.159 4.155 4.320 -0.010 0.000 0.208 96 K C 2.286 178.879 176.600 -0.011 0.000 1.048 96 K CA 1.202 57.474 56.287 -0.024 0.000 0.932 96 K CB 0.004 32.483 32.500 -0.035 0.000 0.715 96 K HN 0.105 nan 8.250 nan 0.000 0.437 97 R N 0.348 120.844 120.500 -0.006 0.000 2.091 97 R HA -0.104 4.230 4.340 -0.010 0.000 0.238 97 R C 2.233 178.537 176.300 0.008 0.000 1.136 97 R CA 1.598 57.699 56.100 0.000 0.000 0.959 97 R CB -0.395 29.905 30.300 0.001 0.000 0.856 97 R HN 0.242 nan 8.270 nan 0.000 0.437 98 L N 0.903 122.134 121.223 0.013 0.000 2.552 98 L HA -0.030 4.304 4.340 -0.010 0.000 0.227 98 L C 0.240 177.118 176.870 0.013 0.000 1.146 98 L CA 0.305 55.156 54.840 0.019 0.000 0.858 98 L CB -0.281 41.794 42.059 0.027 0.000 0.969 98 L HN 0.272 nan 8.230 nan 0.000 0.451 99 Q N -0.088 119.715 119.800 0.005 0.000 2.452 99 Q HA -0.243 4.090 4.340 -0.010 0.000 0.318 99 Q C -0.337 175.664 176.000 0.002 0.000 1.386 99 Q CA 0.646 56.450 55.803 0.002 0.000 0.872 99 Q CB -1.795 26.946 28.738 0.005 0.000 1.151 99 Q HN 0.659 nan 8.270 nan 0.000 0.417 100 C N -2.908 116.392 119.300 -0.001 0.000 3.086 100 C HA 0.710 5.164 4.460 -0.010 0.000 0.311 100 C C -1.829 173.154 174.990 -0.012 0.000 1.260 100 C CA -1.385 57.633 59.018 -0.000 0.000 1.426 100 C CB 1.934 29.681 27.740 0.012 0.000 1.826 100 C HN 0.232 nan 8.230 nan 0.000 0.474 101 P HA 0.110 nan 4.420 nan 0.000 0.230 101 P C -0.125 177.153 177.300 -0.037 0.000 1.168 101 P CA 0.901 63.982 63.100 -0.031 0.000 0.793 101 P CB 0.159 31.840 31.700 -0.032 0.000 0.851 102 R N -0.892 119.597 120.500 -0.018 0.000 2.663 102 R HA 0.544 4.878 4.340 -0.010 0.000 0.267 102 R C -1.034 175.284 176.300 0.029 0.000 1.038 102 R CA -1.003 55.092 56.100 -0.009 0.000 0.886 102 R CB 1.278 31.564 30.300 -0.023 0.000 1.249 102 R HN -0.188 nan 8.270 nan 0.000 0.463 103 V N -0.814 119.138 119.914 0.064 0.000 2.716 103 V HA 0.374 4.488 4.120 -0.010 0.000 0.304 103 V C 0.264 176.434 176.094 0.126 0.000 1.053 103 V CA -0.503 61.852 62.300 0.092 0.000 0.984 103 V CB 1.821 33.707 31.823 0.104 0.000 1.021 103 V HN 0.899 nan 8.190 nan 0.000 0.467 104 D N 0.935 121.402 120.400 0.111 0.000 2.234 104 D HA 0.106 4.740 4.640 -0.010 0.000 0.205 104 D C 0.127 176.498 176.300 0.118 0.000 0.962 104 D CA 1.304 55.372 54.000 0.114 0.000 0.855 104 D CB 0.684 41.543 40.800 0.098 0.000 0.951 104 D HN 0.429 nan 8.370 nan 0.000 0.500 105 L N -0.069 121.206 121.223 0.086 0.000 2.493 105 L HA 0.422 4.756 4.340 -0.010 0.000 0.265 105 L C -2.018 174.818 176.870 -0.057 0.000 0.954 105 L CA -0.906 53.909 54.840 -0.042 0.000 0.844 105 L CB 2.276 44.257 42.059 -0.130 0.000 1.302 105 L HN -0.257 nan 8.230 nan 0.000 0.405 106 F N 4.995 124.673 119.950 -0.453 0.000 2.507 106 F HA 0.637 5.157 4.527 -0.010 0.000 0.328 106 F C -1.618 173.843 175.800 -0.565 0.000 1.136 106 F CA -0.595 57.092 58.000 -0.521 0.000 0.930 106 F CB 1.125 39.590 39.000 -0.891 0.000 1.166 106 F HN 0.440 nan 8.300 nan 0.000 0.436 107 Y N 5.378 125.188 120.300 -0.818 0.000 2.387 107 Y HA 0.513 5.057 4.550 -0.009 0.000 0.330 107 Y C -0.185 175.156 175.900 -0.930 0.000 1.133 107 Y CA -0.995 56.657 58.100 -0.745 0.000 1.152 107 Y CB 1.424 39.583 38.460 -0.501 0.000 1.215 107 Y HN 0.373 nan 8.280 nan 0.000 0.466 108 L N 3.454 124.411 121.223 -0.444 0.000 2.385 108 L HA 0.116 4.450 4.340 -0.010 0.000 0.281 108 L C 1.311 178.135 176.870 -0.077 0.000 1.106 108 L CA 0.139 54.813 54.840 -0.277 0.000 0.856 108 L CB 0.213 42.179 42.059 -0.155 0.000 1.186 108 L HN 0.879 nan 8.230 nan 0.000 0.453 109 H N 4.631 123.523 119.070 -0.297 0.000 2.357 109 H HA -0.046 4.504 4.556 -0.010 0.000 0.301 109 H C -0.130 175.166 175.328 -0.053 0.000 1.082 109 H CA 1.155 57.049 56.048 -0.257 0.000 1.342 109 H CB 0.377 29.926 29.762 -0.355 0.000 1.389 109 H HN 0.542 nan 8.280 nan 0.000 0.511 110 F N -3.361 116.567 119.950 -0.038 0.000 2.741 110 F HA 0.492 5.013 4.527 -0.010 0.000 0.311 110 F C -3.195 172.366 175.800 -0.398 0.000 1.149 110 F CA -3.072 54.792 58.000 -0.227 0.000 0.930 110 F CB 0.538 39.388 39.000 -0.249 0.000 1.312 110 F HN -0.283 nan 8.300 nan 0.000 0.450 111 P HA 0.108 nan 4.420 nan 0.000 0.269 111 P C -1.109 175.902 177.300 -0.482 0.000 1.209 111 P CA 0.259 62.885 63.100 -0.790 0.000 0.776 111 P CB 0.576 31.560 31.700 -1.193 0.000 0.876 112 D N 1.306 121.475 120.400 -0.384 0.000 2.473 112 D HA 0.065 4.699 4.640 -0.010 0.000 0.226 112 D C 0.608 176.782 176.300 -0.210 0.000 1.089 112 D CA -0.257 53.604 54.000 -0.231 0.000 0.883 112 D CB -0.066 40.649 40.800 -0.143 0.000 1.029 112 D HN 0.345 nan 8.370 nan 0.000 0.517 113 H N 2.016 121.088 119.070 0.003 0.000 2.559 113 H HA 0.077 4.627 4.556 -0.010 0.000 0.273 113 H C 1.642 176.990 175.328 0.033 0.000 1.000 113 H CA 0.872 56.933 56.048 0.022 0.000 1.195 113 H CB 0.437 30.214 29.762 0.025 0.000 1.368 113 H HN 0.512 nan 8.280 nan 0.000 0.592 114 G N 0.077 108.937 108.800 0.100 0.000 2.939 114 G HA2 -0.040 3.914 3.960 -0.010 0.000 0.210 114 G HA3 -0.040 3.914 3.960 -0.010 0.000 0.210 114 G C 0.263 175.193 174.900 0.049 0.000 1.160 114 G CA 0.040 45.184 45.100 0.072 0.000 0.770 114 G HN 0.137 nan 8.290 nan 0.000 0.543 115 T N 2.387 116.963 114.554 0.036 0.000 2.786 115 T HA 0.462 4.805 4.350 -0.010 0.000 0.283 115 T C -2.738 171.992 174.700 0.050 0.000 0.992 115 T CA -1.047 61.071 62.100 0.031 0.000 0.954 115 T CB 2.409 71.281 68.868 0.006 0.000 0.934 115 T HN -0.160 nan 8.240 nan 0.000 0.440 116 P HA 0.101 nan 4.420 nan 0.000 0.262 116 P C 0.885 178.234 177.300 0.082 0.000 1.182 116 P CA -0.320 62.828 63.100 0.080 0.000 0.761 116 P CB 0.439 32.185 31.700 0.076 0.000 0.795 117 I N 4.189 124.818 120.570 0.098 0.000 2.361 117 I HA -0.244 3.920 4.170 -0.010 0.000 0.251 117 I C 1.966 178.150 176.117 0.111 0.000 1.133 117 I CA 1.566 62.923 61.300 0.096 0.000 1.413 117 I CB -0.549 37.515 38.000 0.107 0.000 1.073 117 I HN 0.419 nan 8.210 nan 0.000 0.424 118 E N 0.472 120.756 120.200 0.140 0.000 2.153 118 E HA -0.268 4.076 4.350 -0.010 0.000 0.194 118 E C 1.733 178.456 176.600 0.205 0.000 0.988 118 E CA 1.564 58.102 56.400 0.229 0.000 0.811 118 E CB -0.769 29.056 29.700 0.209 0.000 0.746 118 E HN 0.651 nan 8.360 nan 0.000 0.466 119 E N 0.689 120.960 120.200 0.118 0.000 2.051 119 E HA -0.113 4.231 4.350 -0.010 0.000 0.192 119 E C 2.145 178.753 176.600 0.014 0.000 0.991 119 E CA 1.833 58.272 56.400 0.066 0.000 0.799 119 E CB -0.192 29.538 29.700 0.050 0.000 0.748 119 E HN 0.297 nan 8.360 nan 0.000 0.449 120 T N 1.804 116.371 114.554 0.022 0.000 2.708 120 T HA -0.129 4.215 4.350 -0.010 0.000 0.266 120 T C 1.997 176.680 174.700 -0.028 0.000 1.037 120 T CA 0.885 62.983 62.100 -0.003 0.000 1.146 120 T CB -0.228 68.641 68.868 0.003 0.000 0.865 120 T HN 0.076 nan 8.240 nan 0.000 0.435 121 L N 0.805 122.027 121.223 -0.001 0.000 2.083 121 L HA -0.155 4.179 4.340 -0.010 0.000 0.209 121 L C 2.914 179.568 176.870 -0.360 0.000 1.083 121 L CA 1.418 56.247 54.840 -0.019 0.000 0.752 121 L CB -0.608 41.583 42.059 0.220 0.000 0.899 121 L HN 0.329 nan 8.230 nan 0.000 0.433 122 Q N 0.160 119.608 119.800 -0.586 0.000 2.084 122 Q HA -0.236 4.098 4.340 -0.010 0.000 0.202 122 Q C 2.301 178.023 176.000 -0.463 0.000 0.978 122 Q CA 1.827 57.037 55.803 -0.989 0.000 0.844 122 Q CB -0.065 28.385 28.738 -0.480 0.000 0.898 122 Q HN 0.517 nan 8.270 nan 0.000 0.426 123 A N 0.025 122.713 122.820 -0.219 0.000 1.902 123 A HA -0.205 4.109 4.320 -0.010 0.000 0.217 123 A C 2.341 179.897 177.584 -0.046 0.000 1.181 123 A CA 1.463 53.437 52.037 -0.105 0.000 0.623 123 A CB -1.052 17.923 19.000 -0.041 0.000 0.818 123 A HN 0.646 nan 8.150 nan 0.000 0.443 124 C N -1.753 117.550 119.300 0.004 0.000 2.425 124 C HA -0.087 4.367 4.460 -0.010 0.000 0.277 124 C C 2.629 177.729 174.990 0.183 0.000 1.280 124 C CA 1.303 60.440 59.018 0.198 0.000 1.744 124 C CB -1.520 26.342 27.740 0.203 0.000 1.989 124 C HN 0.825 nan 8.230 nan 0.000 0.491 125 H N 0.822 119.791 119.070 -0.168 0.000 2.357 125 H HA -0.144 4.406 4.556 -0.010 0.000 0.301 125 H C 2.224 177.456 175.328 -0.160 0.000 1.082 125 H CA 2.313 58.229 56.048 -0.221 0.000 1.342 125 H CB -0.321 29.058 29.762 -0.637 0.000 1.389 125 H HN 0.451 nan 8.280 nan 0.000 0.511 126 Q N 0.386 120.028 119.800 -0.262 0.000 2.084 126 Q HA -0.085 4.249 4.340 -0.010 0.000 0.202 126 Q C 2.252 178.112 176.000 -0.233 0.000 0.978 126 Q CA 1.893 57.547 55.803 -0.247 0.000 0.844 126 Q CB -0.471 28.175 28.738 -0.153 0.000 0.898 126 Q HN 0.622 nan 8.270 nan 0.000 0.426 127 L N -0.186 120.949 121.223 -0.147 0.000 2.083 127 L HA -0.202 4.132 4.340 -0.010 0.000 0.209 127 L C 2.728 179.397 176.870 -0.335 0.000 1.083 127 L CA 1.562 56.318 54.840 -0.141 0.000 0.752 127 L CB -0.760 41.305 42.059 0.011 0.000 0.899 127 L HN 0.500 nan 8.230 nan 0.000 0.433 128 H N -0.091 118.614 119.070 -0.608 0.000 2.357 128 H HA -0.137 4.413 4.556 -0.010 0.000 0.301 128 H C 2.068 177.047 175.328 -0.582 0.000 1.082 128 H CA 1.231 56.699 56.048 -0.966 0.000 1.342 128 H CB 0.391 29.605 29.762 -0.913 0.000 1.389 128 H HN 0.318 nan 8.280 nan 0.000 0.511 129 Q N 0.847 120.304 119.800 -0.572 0.000 2.170 129 Q HA -0.109 4.225 4.340 -0.010 0.000 0.203 129 Q C 1.876 177.653 176.000 -0.372 0.000 0.976 129 Q CA 1.020 56.536 55.803 -0.478 0.000 0.858 129 Q CB -0.176 28.324 28.738 -0.398 0.000 0.907 129 Q HN 0.700 nan 8.270 nan 0.000 0.433 130 E N -0.645 119.356 120.200 -0.330 0.000 2.478 130 E HA 0.047 4.391 4.350 -0.010 0.000 0.198 130 E C 0.682 177.124 176.600 -0.263 0.000 1.046 130 E CA 0.400 56.653 56.400 -0.246 0.000 0.870 130 E CB 0.078 29.663 29.700 -0.192 0.000 0.818 130 E HN 0.486 nan 8.360 nan 0.000 0.527 131 G N 1.685 110.260 108.800 -0.374 0.000 2.132 131 G HA2 -0.319 3.635 3.960 -0.010 0.000 0.228 131 G HA3 -0.319 3.635 3.960 -0.010 0.000 0.228 131 G C 0.703 175.447 174.900 -0.260 0.000 1.000 131 G CA 0.438 45.337 45.100 -0.336 0.000 0.693 131 G HN 0.232 nan 8.290 nan 0.000 0.515 132 K N -0.961 119.273 120.400 -0.277 0.000 2.400 132 K HA 0.392 4.706 4.320 -0.010 0.000 0.194 132 K C 0.578 177.165 176.600 -0.022 0.000 1.033 132 K CA 0.983 57.180 56.287 -0.151 0.000 1.021 132 K CB 0.165 32.578 32.500 -0.145 0.000 0.808 132 K HN 0.782 nan 8.250 nan 0.000 0.505 133 F N -4.715 115.168 119.950 -0.111 0.000 2.668 133 F HA 0.292 4.814 4.527 -0.010 0.000 0.309 133 F C 0.248 176.100 175.800 0.087 0.000 1.117 133 F CA -1.307 56.676 58.000 -0.028 0.000 0.951 133 F CB 0.764 39.743 39.000 -0.034 0.000 1.323 133 F HN -0.422 nan 8.300 nan 0.000 0.451 134 V N 0.101 120.194 119.914 0.299 0.000 2.403 134 V HA 0.142 4.256 4.120 -0.010 0.000 0.239 134 V C 0.412 176.690 176.094 0.308 0.000 1.041 134 V CA 0.989 63.424 62.300 0.225 0.000 1.051 134 V CB -0.274 31.631 31.823 0.138 0.000 0.704 134 V HN 0.778 nan 8.190 nan 0.000 0.472 135 E N -0.034 120.357 120.200 0.317 0.000 2.207 135 E HA 0.515 4.859 4.350 -0.010 0.000 0.270 135 E C -1.386 175.310 176.600 0.160 0.000 0.927 135 E CA -0.795 55.716 56.400 0.185 0.000 0.799 135 E CB 2.546 32.261 29.700 0.025 0.000 1.172 135 E HN 0.107 nan 8.360 nan 0.000 0.404 136 L N 1.272 122.528 121.223 0.054 0.000 2.325 136 L HA 0.660 4.994 4.340 -0.010 0.000 0.279 136 L C -0.226 176.448 176.870 -0.327 0.000 1.054 136 L CA 0.131 54.868 54.840 -0.171 0.000 0.804 136 L CB 1.422 43.471 42.059 -0.017 0.000 1.200 136 L HN 0.582 nan 8.230 nan 0.000 0.436 137 G N 4.625 113.109 108.800 -0.525 0.000 2.574 137 G HA2 0.670 4.624 3.960 -0.010 0.000 0.299 137 G HA3 0.670 4.624 3.960 -0.010 0.000 0.299 137 G C -1.804 172.915 174.900 -0.302 0.000 1.298 137 G CA -0.706 44.048 45.100 -0.576 0.000 0.952 137 G HN 0.646 nan 8.290 nan 0.000 0.477 138 L N 0.288 121.427 121.223 -0.140 0.000 2.341 138 L HA 0.795 5.129 4.340 -0.010 0.000 0.267 138 L C -0.069 176.660 176.870 -0.236 0.000 1.009 138 L CA -0.963 53.772 54.840 -0.175 0.000 0.819 138 L CB 2.420 44.320 42.059 -0.265 0.000 1.323 138 L HN 0.555 nan 8.230 nan 0.000 0.425 139 S N 1.097 116.720 115.700 -0.129 0.000 2.548 139 S HA 0.427 4.891 4.470 -0.010 0.000 0.276 139 S C -0.216 174.430 174.600 0.077 0.000 1.129 139 S CA -0.486 57.557 58.200 -0.262 0.000 0.931 139 S CB 0.912 63.985 63.200 -0.212 0.000 1.068 139 S HN 0.793 nan 8.310 nan 0.000 0.480 140 N N 1.028 119.829 118.700 0.169 0.000 2.800 140 N HA -0.167 4.567 4.740 -0.010 0.000 0.250 140 N C -1.272 174.390 175.510 0.253 0.000 1.078 140 N CA 1.001 54.245 53.050 0.323 0.000 0.804 140 N CB -1.547 37.055 38.487 0.193 0.000 1.135 140 N HN 0.608 nan 8.380 nan 0.000 0.565 141 Y N 0.278 120.770 120.300 0.320 0.000 2.304 141 Y HA 0.394 4.938 4.550 -0.010 0.000 0.328 141 Y C 0.992 177.077 175.900 0.308 0.000 1.123 141 Y CA -0.435 57.808 58.100 0.238 0.000 1.218 141 Y CB 0.989 39.540 38.460 0.152 0.000 1.207 141 Y HN -0.120 nan 8.280 nan 0.000 0.495 142 V N 3.620 123.549 119.914 0.024 0.000 2.963 142 V HA -0.042 4.072 4.120 -0.010 0.000 0.306 142 V C 1.129 177.156 176.094 -0.111 0.000 1.077 142 V CA 0.847 62.966 62.300 -0.301 0.000 1.124 142 V CB 1.120 32.270 31.823 -1.123 0.000 0.987 142 V HN 1.106 nan 8.190 nan 0.000 0.487 143 S N 6.209 121.957 115.700 0.080 0.000 2.381 143 S HA -0.271 4.193 4.470 -0.010 0.000 0.230 143 S C 1.679 176.352 174.600 0.121 0.000 1.052 143 S CA 2.271 60.545 58.200 0.122 0.000 1.068 143 S CB -0.823 62.477 63.200 0.166 0.000 0.918 143 S HN 1.005 nan 8.310 nan 0.000 0.448 144 W N 1.738 123.070 121.300 0.054 0.000 2.467 144 W HA 0.150 4.804 4.660 -0.010 0.000 0.275 144 W C 1.481 178.037 176.519 0.061 0.000 1.239 144 W CA 0.730 58.102 57.345 0.045 0.000 1.266 144 W CB -0.704 28.760 29.460 0.006 0.000 1.112 144 W HN 0.384 nan 8.180 nan 0.000 0.576 145 E N 1.295 121.295 120.200 -0.333 0.000 2.106 145 E HA -0.148 4.196 4.350 -0.010 0.000 0.192 145 E C 2.416 179.006 176.600 -0.017 0.000 0.984 145 E CA 1.580 57.867 56.400 -0.189 0.000 0.806 145 E CB -0.184 29.366 29.700 -0.251 0.000 0.750 145 E HN 0.066 nan 8.360 nan 0.000 0.458 146 V N 1.481 121.406 119.914 0.019 0.000 2.295 146 V HA -0.287 3.826 4.120 -0.010 0.000 0.246 146 V C 2.363 178.374 176.094 -0.138 0.000 1.049 146 V CA 1.905 64.201 62.300 -0.007 0.000 1.024 146 V CB -0.761 31.127 31.823 0.109 0.000 0.648 146 V HN 0.319 nan 8.190 nan 0.000 0.447 147 A N -0.311 122.469 122.820 -0.067 0.000 1.902 147 A HA -0.291 4.023 4.320 -0.010 0.000 0.217 147 A C 2.298 179.781 177.584 -0.169 0.000 1.181 147 A CA 2.066 53.983 52.037 -0.200 0.000 0.623 147 A CB -0.553 18.566 19.000 0.198 0.000 0.818 147 A HN 0.654 nan 8.150 nan 0.000 0.443 148 E N -0.188 120.015 120.200 0.005 0.000 2.058 148 E HA -0.199 4.145 4.350 -0.010 0.000 0.194 148 E C 1.878 178.448 176.600 -0.049 0.000 0.997 148 E CA 1.454 57.874 56.400 0.032 0.000 0.801 148 E CB -0.248 29.533 29.700 0.135 0.000 0.746 148 E HN 0.659 nan 8.360 nan 0.000 0.450 149 I N 0.474 120.992 120.570 -0.087 0.000 2.179 149 I HA -0.343 3.821 4.170 -0.010 0.000 0.242 149 I C 2.585 178.614 176.117 -0.147 0.000 1.088 149 I CA 0.915 62.153 61.300 -0.102 0.000 1.357 149 I CB -0.224 37.682 38.000 -0.157 0.000 1.051 149 I HN 0.357 nan 8.210 nan 0.000 0.409 150 C N 0.134 119.260 119.300 -0.290 0.000 2.425 150 C HA -0.139 4.315 4.460 -0.010 0.000 0.277 150 C C 2.976 177.824 174.990 -0.237 0.000 1.280 150 C CA 1.445 60.254 59.018 -0.348 0.000 1.744 150 C CB -1.141 26.119 27.740 -0.800 0.000 1.989 150 C HN 0.524 nan 8.230 nan 0.000 0.491 151 T N 1.406 115.830 114.554 -0.216 0.000 2.777 151 T HA -0.065 4.279 4.350 -0.010 0.000 0.266 151 T C 1.734 176.380 174.700 -0.090 0.000 1.040 151 T CA 1.079 63.132 62.100 -0.078 0.000 1.141 151 T CB -0.236 68.622 68.868 -0.017 0.000 0.868 151 T HN 0.459 nan 8.240 nan 0.000 0.444 152 L N 0.493 121.657 121.223 -0.099 0.000 2.017 152 L HA -0.129 4.204 4.340 -0.010 0.000 0.208 152 L C 2.918 179.650 176.870 -0.231 0.000 1.073 152 L CA 1.065 55.819 54.840 -0.144 0.000 0.745 152 L CB -0.748 41.270 42.059 -0.068 0.000 0.894 152 L HN 0.371 nan 8.230 nan 0.000 0.432 153 C N -0.320 118.912 119.300 -0.114 0.000 2.429 153 C HA -0.193 4.261 4.460 -0.010 0.000 0.277 153 C C 2.905 177.801 174.990 -0.157 0.000 1.262 153 C CA 0.977 59.952 59.018 -0.073 0.000 1.733 153 C CB -0.729 27.040 27.740 0.048 0.000 2.010 153 C HN 0.464 nan 8.230 nan 0.000 0.483 154 K N 0.850 121.182 120.400 -0.113 0.000 2.002 154 K HA -0.174 4.140 4.320 -0.010 0.000 0.209 154 K C 2.037 178.552 176.600 -0.142 0.000 1.048 154 K CA 1.377 57.612 56.287 -0.087 0.000 0.930 154 K CB -0.085 32.402 32.500 -0.022 0.000 0.714 154 K HN 0.238 nan 8.250 nan 0.000 0.438 155 K N 0.740 121.036 120.400 -0.173 0.000 2.148 155 K HA -0.054 4.260 4.320 -0.010 0.000 0.204 155 K C 1.516 177.936 176.600 -0.301 0.000 1.050 155 K CA 1.013 57.186 56.287 -0.189 0.000 0.942 155 K CB -0.222 32.181 32.500 -0.162 0.000 0.724 155 K HN 0.275 nan 8.250 nan 0.000 0.446 156 N N -0.324 118.065 118.700 -0.518 0.000 2.353 156 N HA 0.019 4.753 4.740 -0.010 0.000 0.185 156 N C 0.633 175.730 175.510 -0.688 0.000 1.098 156 N CA 0.844 53.406 53.050 -0.815 0.000 0.872 156 N CB 0.684 38.091 38.487 -1.800 0.000 0.970 156 N HN 0.306 nan 8.380 nan 0.000 0.467 157 G N 0.187 108.739 108.800 -0.412 0.000 2.182 157 G HA2 -0.206 3.748 3.960 -0.010 0.000 0.248 157 G HA3 -0.206 3.748 3.960 -0.010 0.000 0.248 157 G C -0.674 174.139 174.900 -0.144 0.000 1.042 157 G CA -0.224 44.756 45.100 -0.199 0.000 0.775 157 G HN 0.126 nan 8.290 nan 0.000 0.501 158 W N -0.596 120.503 121.300 -0.334 0.000 2.509 158 W HA 0.710 5.364 4.660 -0.010 0.000 0.351 158 W C 0.871 177.294 176.519 -0.161 0.000 1.107 158 W CA -2.709 54.326 57.345 -0.518 0.000 1.264 158 W CB 0.443 29.703 29.460 -0.334 0.000 1.312 158 W HN 0.223 nan 8.180 nan 0.000 0.608 159 I N 3.456 124.188 120.570 0.270 0.000 2.826 159 I HA -0.122 4.042 4.170 -0.010 0.000 0.295 159 I C 0.421 176.586 176.117 0.080 0.000 1.213 159 I CA 0.508 61.858 61.300 0.084 0.000 1.436 159 I CB 0.244 38.142 38.000 -0.170 0.000 1.348 159 I HN 0.241 nan 8.210 nan 0.000 0.570 160 M N 9.835 129.450 119.600 0.026 0.000 2.314 160 M HA 0.447 4.921 4.480 -0.010 0.000 0.342 160 M C -2.307 173.984 176.300 -0.015 0.000 1.171 160 M CA -1.886 53.420 55.300 0.009 0.000 1.098 160 M CB 1.420 34.023 32.600 0.005 0.000 1.559 160 M HN 0.405 nan 8.290 nan 0.000 0.459 161 P HA 0.101 nan 4.420 nan 0.000 0.271 161 P C -0.328 176.943 177.300 -0.049 0.000 1.216 161 P CA 0.065 63.120 63.100 -0.074 0.000 0.771 161 P CB 0.381 32.018 31.700 -0.105 0.000 0.864 162 T N -1.214 113.295 114.554 -0.075 0.000 3.043 162 T HA 0.292 4.636 4.350 -0.010 0.000 0.272 162 T C 0.314 174.959 174.700 -0.091 0.000 0.990 162 T CA -0.167 61.901 62.100 -0.054 0.000 0.897 162 T CB 0.004 68.847 68.868 -0.042 0.000 1.111 162 T HN 0.191 nan 8.240 nan 0.000 0.529 163 V N 1.391 121.211 119.914 -0.158 0.000 2.760 163 V HA 0.589 4.703 4.120 -0.010 0.000 0.309 163 V C -1.770 174.280 176.094 -0.075 0.000 1.077 163 V CA -1.314 60.844 62.300 -0.236 0.000 0.910 163 V CB 2.142 33.649 31.823 -0.526 0.000 1.008 163 V HN 0.388 nan 8.190 nan 0.000 0.424 164 Y N 3.162 123.414 120.300 -0.079 0.000 2.376 164 Y HA 0.583 5.127 4.550 -0.010 0.000 0.340 164 Y C -0.145 175.727 175.900 -0.047 0.000 0.965 164 Y CA -0.450 57.692 58.100 0.070 0.000 1.078 164 Y CB 1.937 40.525 38.460 0.212 0.000 1.193 164 Y HN 0.707 nan 8.280 nan 0.000 0.452 165 Q N 4.524 124.229 119.800 -0.158 0.000 2.347 165 Q HA 0.683 5.016 4.340 -0.010 0.000 0.262 165 Q C -1.015 175.019 176.000 0.058 0.000 0.980 165 Q CA -0.621 55.110 55.803 -0.121 0.000 0.867 165 Q CB 1.189 29.801 28.738 -0.210 0.000 1.242 165 Q HN 1.000 nan 8.270 nan 0.000 0.453 166 G N 2.816 111.611 108.800 -0.010 0.000 2.695 166 G HA2 0.376 4.329 3.960 -0.010 0.000 0.290 166 G HA3 0.376 4.329 3.960 -0.010 0.000 0.290 166 G C -1.394 173.245 174.900 -0.435 0.000 1.410 166 G CA -0.916 44.330 45.100 0.243 0.000 0.844 166 G HN 0.655 nan 8.290 nan 0.000 0.478 167 M N 1.522 120.730 119.600 -0.652 0.000 2.227 167 M HA 0.476 4.950 4.480 -0.010 0.000 0.349 167 M C -1.672 174.663 176.300 0.057 0.000 1.443 167 M CA -0.212 54.695 55.300 -0.655 0.000 1.110 167 M CB 0.251 32.669 32.600 -0.303 0.000 1.773 167 M HN 0.539 nan 8.290 nan 0.000 0.463 168 Y N 5.814 126.097 120.300 -0.029 0.000 2.390 168 Y HA 0.415 4.959 4.550 -0.010 0.000 0.324 168 Y C -1.601 174.349 175.900 0.084 0.000 1.151 168 Y CA -1.289 56.858 58.100 0.078 0.000 1.053 168 Y CB 1.037 39.675 38.460 0.297 0.000 1.277 168 Y HN 0.899 nan 8.280 nan 0.000 0.432 169 N N 2.144 120.735 118.700 -0.183 0.000 3.039 169 N HA 0.602 5.336 4.740 -0.010 0.000 0.257 169 N C -0.070 175.001 175.510 -0.732 0.000 1.497 169 N CA -0.362 52.486 53.050 -0.336 0.000 0.861 169 N CB 0.605 38.992 38.487 -0.167 0.000 1.479 169 N HN 0.446 nan 8.380 nan 0.000 0.547 170 A N -0.298 121.898 122.820 -1.041 0.000 2.024 170 A HA -0.027 4.287 4.320 -0.010 0.000 0.220 170 A C 1.423 178.430 177.584 -0.962 0.000 1.164 170 A CA 1.676 52.568 52.037 -1.908 0.000 0.643 170 A CB -1.152 16.638 19.000 -2.017 0.000 0.806 170 A HN 0.748 nan 8.150 nan 0.000 0.451 171 I N -4.900 115.408 120.570 -0.437 0.000 3.856 171 I HA 0.335 4.499 4.170 -0.010 0.000 0.330 171 I C -0.660 175.538 176.117 0.135 0.000 1.546 171 I CA -0.119 61.153 61.300 -0.046 0.000 1.132 171 I CB 0.646 38.637 38.000 -0.015 0.000 1.157 171 I HN -0.076 nan 8.210 nan 0.000 0.440 172 T N 1.720 116.205 114.554 -0.116 0.000 3.103 172 T HA 0.445 4.789 4.350 -0.010 0.000 0.352 172 T C 0.269 174.834 174.700 -0.225 0.000 1.048 172 T CA -0.469 61.648 62.100 0.028 0.000 1.175 172 T CB 0.837 69.837 68.868 0.220 0.000 1.029 172 T HN 0.318 nan 8.240 nan 0.000 0.498 173 R N 0.862 120.903 120.500 -0.764 0.000 2.600 173 R HA 0.217 4.550 4.340 -0.010 0.000 0.392 173 R C 1.842 177.873 176.300 -0.448 0.000 1.032 173 R CA -0.285 55.393 56.100 -0.703 0.000 1.139 173 R CB 0.503 30.028 30.300 -1.292 0.000 1.400 173 R HN 0.465 nan 8.270 nan 0.000 0.566 174 Q N 1.535 121.263 119.800 -0.119 0.000 2.152 174 Q HA -0.158 4.176 4.340 -0.010 0.000 0.206 174 Q C 1.932 177.828 176.000 -0.173 0.000 0.985 174 Q CA 2.278 58.129 55.803 0.081 0.000 0.863 174 Q CB 0.081 29.002 28.738 0.304 0.000 0.904 174 Q HN 0.334 nan 8.270 nan 0.000 0.422 175 V N -1.797 117.805 119.914 -0.521 0.000 2.568 175 V HA -0.246 3.868 4.120 -0.010 0.000 0.253 175 V C 1.632 176.938 176.094 -1.313 0.000 1.072 175 V CA 2.113 63.749 62.300 -1.106 0.000 1.084 175 V CB -0.779 30.212 31.823 -1.386 0.000 0.676 175 V HN 0.308 nan 8.190 nan 0.000 0.469 176 E N 0.731 120.245 120.200 -1.144 0.000 2.110 176 E HA -0.149 4.194 4.350 -0.010 0.000 0.193 176 E C 2.304 178.664 176.600 -0.400 0.000 0.988 176 E CA 1.918 57.773 56.400 -0.908 0.000 0.804 176 E CB -0.307 29.110 29.700 -0.471 0.000 0.745 176 E HN 0.762 nan 8.360 nan 0.000 0.458 177 T N 0.555 114.960 114.554 -0.248 0.000 2.770 177 T HA -0.075 4.269 4.350 -0.010 0.000 0.258 177 T C 1.588 176.259 174.700 -0.048 0.000 1.039 177 T CA 1.142 63.197 62.100 -0.076 0.000 1.143 177 T CB -0.035 68.842 68.868 0.015 0.000 0.866 177 T HN 0.189 nan 8.240 nan 0.000 0.428 178 E N -0.141 120.031 120.200 -0.047 0.000 2.306 178 E HA 0.225 4.569 4.350 -0.010 0.000 0.201 178 E C 1.982 178.571 176.600 -0.018 0.000 0.874 178 E CA -0.084 56.324 56.400 0.013 0.000 0.972 178 E CB -0.065 29.690 29.700 0.092 0.000 0.957 178 E HN 0.110 nan 8.360 nan 0.000 0.492 179 L N 0.972 122.109 121.223 -0.143 0.000 2.005 179 L HA -0.097 4.237 4.340 -0.010 0.000 0.207 179 L C 2.031 178.857 176.870 -0.074 0.000 1.072 179 L CA 1.630 56.348 54.840 -0.204 0.000 0.744 179 L CB -0.372 41.326 42.059 -0.602 0.000 0.895 179 L HN -0.010 nan 8.230 nan 0.000 0.433 180 F N 0.320 120.044 119.950 -0.377 0.000 2.095 180 F HA -0.095 4.426 4.527 -0.010 0.000 0.298 180 F C -0.100 175.596 175.800 -0.174 0.000 1.104 180 F CA 1.135 58.929 58.000 -0.345 0.000 1.232 180 F CB -2.671 36.086 39.000 -0.405 0.000 0.987 180 F HN 0.202 nan 8.300 nan 0.000 0.475 181 P HA -0.133 nan 4.420 nan 0.000 0.218 181 P C 2.141 179.477 177.300 0.060 0.000 1.149 181 P CA 1.444 64.567 63.100 0.038 0.000 0.817 181 P CB -0.224 31.487 31.700 0.019 0.000 0.785 182 C N -0.809 118.546 119.300 0.092 0.000 2.432 182 C HA -0.117 4.337 4.460 -0.010 0.000 0.277 182 C C 2.542 177.686 174.990 0.258 0.000 1.249 182 C CA 0.783 59.921 59.018 0.201 0.000 1.725 182 C CB -1.818 26.054 27.740 0.220 0.000 2.028 182 C HN 0.078 nan 8.230 nan 0.000 0.477 183 L N 0.281 121.589 121.223 0.142 0.000 2.083 183 L HA -0.113 4.221 4.340 -0.010 0.000 0.209 183 L C 3.001 179.920 176.870 0.082 0.000 1.083 183 L CA 1.680 56.594 54.840 0.123 0.000 0.752 183 L CB -0.770 41.309 42.059 0.033 0.000 0.899 183 L HN 0.354 nan 8.230 nan 0.000 0.433 184 R N -1.000 119.516 120.500 0.026 0.000 2.081 184 R HA -0.197 4.136 4.340 -0.010 0.000 0.235 184 R C 2.337 178.630 176.300 -0.013 0.000 1.131 184 R CA 1.466 57.561 56.100 -0.009 0.000 0.960 184 R CB -0.508 29.777 30.300 -0.025 0.000 0.856 184 R HN 0.347 nan 8.270 nan 0.000 0.436 185 H N -0.270 118.732 119.070 -0.112 0.000 2.353 185 H HA -0.101 4.449 4.556 -0.010 0.000 0.300 185 H C 1.064 176.198 175.328 -0.323 0.000 1.090 185 H CA 1.709 57.592 56.048 -0.276 0.000 1.327 185 H CB 0.012 29.494 29.762 -0.467 0.000 1.383 185 H HN 0.084 nan 8.280 nan 0.000 0.508 186 F N -0.822 119.094 119.950 -0.056 0.000 2.765 186 F HA 0.274 4.795 4.527 -0.010 0.000 0.302 186 F C 1.764 177.521 175.800 -0.072 0.000 1.111 186 F CA 0.643 58.591 58.000 -0.087 0.000 1.359 186 F CB 0.493 39.507 39.000 0.023 0.000 1.097 186 F HN 0.381 nan 8.300 nan 0.000 0.577 187 G N 0.978 109.820 108.800 0.069 0.000 2.165 187 G HA2 -0.240 3.714 3.960 -0.010 0.000 0.226 187 G HA3 -0.240 3.714 3.960 -0.010 0.000 0.226 187 G C -0.437 174.492 174.900 0.048 0.000 1.035 187 G CA -0.502 44.616 45.100 0.031 0.000 0.744 187 G HN 0.155 nan 8.290 nan 0.000 0.501 188 L N 0.825 122.092 121.223 0.073 0.000 2.309 188 L HA 0.671 5.005 4.340 -0.010 0.000 0.282 188 L C 1.183 178.081 176.870 0.048 0.000 1.036 188 L CA -0.951 53.926 54.840 0.063 0.000 0.806 188 L CB 1.232 43.361 42.059 0.116 0.000 1.220 188 L HN 0.447 nan 8.230 nan 0.000 0.429 189 R N 1.691 122.206 120.500 0.026 0.000 2.528 189 R HA 0.541 4.875 4.340 -0.010 0.000 0.271 189 R C -1.111 175.250 176.300 0.101 0.000 1.056 189 R CA -0.495 55.636 56.100 0.053 0.000 1.117 189 R CB 0.830 31.175 30.300 0.075 0.000 1.085 189 R HN 0.398 nan 8.270 nan 0.000 0.530 190 F N 2.252 122.206 119.950 0.007 0.000 2.467 190 F HA 0.391 4.911 4.527 -0.011 0.000 0.336 190 F C -1.441 174.562 175.800 0.337 0.000 1.123 190 F CA -1.084 56.965 58.000 0.082 0.000 0.964 190 F CB 1.189 40.101 39.000 -0.147 0.000 1.136 190 F HN 0.375 nan 8.300 nan 0.000 0.447 191 Y N 4.693 124.733 120.300 -0.433 0.000 2.328 191 Y HA 0.627 5.170 4.550 -0.010 0.000 0.337 191 Y C 0.178 175.754 175.900 -0.540 0.000 0.966 191 Y CA -1.993 55.937 58.100 -0.284 0.000 1.136 191 Y CB 1.126 39.540 38.460 -0.076 0.000 1.170 191 Y HN 0.722 nan 8.280 nan 0.000 0.470 192 A N 5.591 128.392 122.820 -0.031 0.000 2.320 192 A HA 0.629 4.943 4.320 -0.010 0.000 0.287 192 A C -0.568 177.114 177.584 0.163 0.000 1.181 192 A CA -0.385 51.721 52.037 0.116 0.000 0.831 192 A CB -0.460 18.788 19.000 0.415 0.000 1.102 192 A HN 0.596 nan 8.150 nan 0.000 0.513 193 F N 0.861 120.883 119.950 0.121 0.000 2.509 193 F HA 0.595 5.116 4.527 -0.011 0.000 0.334 193 F C 0.497 176.407 175.800 0.183 0.000 1.060 193 F CA -1.301 56.769 58.000 0.117 0.000 0.997 193 F CB 0.525 39.574 39.000 0.080 0.000 1.271 193 F HN 0.723 nan 8.300 nan 0.000 0.488 194 N N 0.214 119.205 118.700 0.485 0.000 2.740 194 N HA -0.135 4.599 4.740 -0.010 0.000 0.248 194 N C -2.145 173.476 175.510 0.186 0.000 1.062 194 N CA 0.411 53.685 53.050 0.373 0.000 0.704 194 N CB -0.833 37.942 38.487 0.480 0.000 0.968 194 N HN 0.573 nan 8.380 nan 0.000 0.547 195 P HA -0.127 nan 4.420 nan 0.000 0.225 195 P C 0.828 178.152 177.300 0.041 0.000 1.148 195 P CA 1.087 64.234 63.100 0.078 0.000 0.779 195 P CB 0.222 31.974 31.700 0.087 0.000 0.780 196 L N -1.576 119.684 121.223 0.060 0.000 2.910 196 L HA 0.435 4.769 4.340 -0.010 0.000 0.252 196 L C 0.701 177.561 176.870 -0.018 0.000 1.195 196 L CA -0.245 54.619 54.840 0.040 0.000 1.003 196 L CB -0.326 41.784 42.059 0.086 0.000 1.328 196 L HN -0.148 nan 8.230 nan 0.000 0.540 197 A N 0.475 123.239 122.820 -0.094 0.000 2.687 197 A HA -0.136 4.178 4.320 -0.010 0.000 0.299 197 A C 1.445 179.000 177.584 -0.048 0.000 1.497 197 A CA 0.786 52.548 52.037 -0.459 0.000 0.751 197 A CB -1.939 16.519 19.000 -0.904 0.000 1.048 197 A HN 1.039 nan 8.150 nan 0.000 0.464 198 G N -2.098 106.822 108.800 0.199 0.000 2.166 198 G HA2 0.210 4.164 3.960 -0.010 0.000 0.260 198 G HA3 0.210 4.164 3.960 -0.010 0.000 0.260 198 G C 1.186 176.243 174.900 0.261 0.000 0.986 198 G CA 1.087 46.272 45.100 0.141 0.000 0.683 198 G HN 3.033 nan 8.290 nan 0.000 0.527 199 G N -1.809 107.161 108.800 0.283 0.000 2.231 199 G HA2 -0.101 3.853 3.960 -0.010 0.000 0.206 199 G HA3 -0.101 3.853 3.960 -0.010 0.000 0.206 199 G C 1.076 176.206 174.900 0.382 0.000 0.996 199 G CA 0.714 46.021 45.100 0.346 0.000 0.645 199 G HN 1.339 nan 8.290 nan 0.000 0.498 200 L N 0.679 122.075 121.223 0.288 0.000 2.191 200 L HA 0.306 4.640 4.340 -0.010 0.000 0.212 200 L C 2.387 179.259 176.870 0.003 0.000 1.103 200 L CA 1.885 56.746 54.840 0.035 0.000 0.769 200 L CB -0.120 41.783 42.059 -0.261 0.000 0.908 200 L HN 0.399 nan 8.230 nan 0.000 0.438 201 L N -1.102 120.128 121.223 0.012 0.000 2.627 201 L HA -0.019 4.315 4.340 -0.010 0.000 0.233 201 L C 1.977 178.891 176.870 0.073 0.000 1.144 201 L CA 0.756 55.610 54.840 0.024 0.000 0.892 201 L CB -0.579 41.489 42.059 0.015 0.000 1.039 201 L HN 0.419 nan 8.230 nan 0.000 0.442 202 T N -4.499 110.109 114.554 0.089 0.000 3.043 202 T HA 0.070 4.414 4.350 -0.010 0.000 0.263 202 T C 1.580 176.313 174.700 0.054 0.000 1.094 202 T CA 0.640 62.786 62.100 0.077 0.000 1.127 202 T CB 0.226 69.138 68.868 0.074 0.000 0.905 202 T HN 0.396 nan 8.240 nan 0.000 0.490 203 G N 2.504 111.341 108.800 0.062 0.000 2.143 203 G HA2 -0.350 3.603 3.960 -0.010 0.000 0.249 203 G HA3 -0.350 3.603 3.960 -0.010 0.000 0.249 203 G C 0.853 175.779 174.900 0.043 0.000 0.981 203 G CA 0.467 45.602 45.100 0.058 0.000 0.665 203 G HN 0.841 nan 8.290 nan 0.000 0.528 204 R N -1.016 119.469 120.500 -0.025 0.000 2.276 204 R HA 0.351 4.685 4.340 -0.010 0.000 0.203 204 R C 0.682 176.865 176.300 -0.195 0.000 1.017 204 R CA 0.480 56.484 56.100 -0.160 0.000 1.010 204 R CB -0.083 30.040 30.300 -0.296 0.000 0.900 204 R HN 0.409 nan 8.270 nan 0.000 0.469 205 Y N 0.451 120.848 120.300 0.162 0.000 2.568 205 Y HA 0.540 5.084 4.550 -0.010 0.000 0.327 205 Y C 0.066 176.074 175.900 0.181 0.000 1.163 205 Y CA -1.081 57.158 58.100 0.233 0.000 1.219 205 Y CB 1.202 39.846 38.460 0.307 0.000 1.308 205 Y HN -0.241 nan 8.280 nan 0.000 0.503 206 K N 0.042 120.537 120.400 0.159 0.000 2.502 206 K HA 0.132 4.446 4.320 -0.010 0.000 0.257 206 K C -0.067 176.103 176.600 -0.716 0.000 0.938 206 K CA -0.898 55.231 56.287 -0.263 0.000 0.819 206 K CB 1.746 34.208 32.500 -0.064 0.000 1.333 206 K HN 0.794 nan 8.250 nan 0.000 0.434 207 Y N 2.584 122.070 120.300 -1.358 0.000 2.151 207 Y HA -0.319 4.226 4.550 -0.009 0.000 0.284 207 Y C 2.136 177.989 175.900 -0.078 0.000 1.166 207 Y CA 2.143 59.613 58.100 -1.051 0.000 1.163 207 Y CB 0.411 38.477 38.460 -0.657 0.000 0.974 207 Y HN 0.518 nan 8.280 nan 0.000 0.511 208 Q N -0.357 119.387 119.800 -0.093 0.000 2.291 208 Q HA -0.209 4.125 4.340 -0.010 0.000 0.206 208 Q C 1.342 177.329 176.000 -0.022 0.000 0.976 208 Q CA 1.471 57.241 55.803 -0.055 0.000 0.875 208 Q CB -0.685 28.054 28.738 0.002 0.000 0.927 208 Q HN 0.505 nan 8.270 nan 0.000 0.450 209 D N 2.060 122.513 120.400 0.088 0.000 2.170 209 D HA -0.180 4.454 4.640 -0.010 0.000 0.193 209 D C 2.130 178.404 176.300 -0.043 0.000 1.004 209 D CA 2.858 56.936 54.000 0.129 0.000 0.860 209 D CB -0.130 40.941 40.800 0.452 0.000 0.931 209 D HN 0.593 nan 8.370 nan 0.000 0.448 210 K N 0.729 121.122 120.400 -0.012 0.000 2.360 210 K HA -0.119 4.195 4.320 -0.010 0.000 0.201 210 K C 1.466 177.960 176.600 -0.177 0.000 1.046 210 K CA 1.511 57.679 56.287 -0.198 0.000 0.945 210 K CB -0.393 31.858 32.500 -0.415 0.000 0.750 210 K HN 0.149 nan 8.250 nan 0.000 0.464 211 D N -0.482 119.835 120.400 -0.139 0.000 2.340 211 D HA 0.126 4.759 4.640 -0.010 0.000 0.220 211 D C 0.802 177.039 176.300 -0.106 0.000 1.039 211 D CA 0.635 54.573 54.000 -0.105 0.000 0.866 211 D CB 0.361 41.118 40.800 -0.072 0.000 0.913 211 D HN 0.520 nan 8.370 nan 0.000 0.523 212 G N -0.645 108.066 108.800 -0.148 0.000 2.644 212 G HA2 0.536 4.489 3.960 -0.010 0.000 0.307 212 G HA3 0.536 4.489 3.960 -0.010 0.000 0.307 212 G C -0.409 174.364 174.900 -0.212 0.000 1.250 212 G CA -0.578 44.436 45.100 -0.144 0.000 0.996 212 G HN 0.129 nan 8.290 nan 0.000 0.489 213 K N 0.330 120.630 120.400 -0.167 0.000 2.270 213 K HA 0.496 4.810 4.320 -0.010 0.000 0.276 213 K C -0.029 176.426 176.600 -0.241 0.000 1.023 213 K CA -0.401 55.777 56.287 -0.181 0.000 0.955 213 K CB 0.061 32.498 32.500 -0.106 0.000 0.975 213 K HN 0.651 nan 8.250 nan 0.000 0.471 214 N N 2.172 120.686 118.700 -0.310 0.000 2.229 214 N HA 0.508 5.241 4.740 -0.010 0.000 0.298 214 N C -2.617 172.840 175.510 -0.088 0.000 1.114 214 N CA -1.349 51.520 53.050 -0.301 0.000 0.776 214 N CB 1.856 39.847 38.487 -0.826 0.000 1.501 214 N HN 0.492 nan 8.380 nan 0.000 0.474 215 P HA 0.105 nan 4.420 nan 0.000 0.274 215 P C -0.259 177.120 177.300 0.132 0.000 1.237 215 P CA -0.296 62.837 63.100 0.055 0.000 0.793 215 P CB 0.722 32.455 31.700 0.054 0.000 0.977 216 E N 0.790 121.053 120.200 0.106 0.000 2.558 216 E HA 0.200 4.543 4.350 -0.010 0.000 0.255 216 E C -0.400 176.298 176.600 0.165 0.000 0.968 216 E CA 0.333 56.806 56.400 0.122 0.000 0.939 216 E CB 0.052 29.794 29.700 0.070 0.000 0.921 216 E HN 0.552 nan 8.360 nan 0.000 0.477 217 S N 2.936 118.762 115.700 0.210 0.000 2.661 217 S HA 0.280 4.744 4.470 -0.010 0.000 0.268 217 S C 0.356 175.041 174.600 0.143 0.000 1.162 217 S CA -0.907 57.437 58.200 0.239 0.000 0.817 217 S CB 1.139 64.613 63.200 0.456 0.000 1.141 217 S HN 0.529 nan 8.310 nan 0.000 0.477 218 R N 0.205 120.765 120.500 0.101 0.000 2.091 218 R HA 0.095 4.428 4.340 -0.010 0.000 0.238 218 R C 1.301 177.399 176.300 -0.336 0.000 1.136 218 R CA 2.148 58.129 56.100 -0.199 0.000 0.959 218 R CB -1.114 28.963 30.300 -0.372 0.000 0.856 218 R HN 0.695 nan 8.270 nan 0.000 0.437 219 F N -1.777 118.065 119.950 -0.180 0.000 2.569 219 F HA 0.262 4.783 4.527 -0.009 0.000 0.295 219 F C 0.040 175.305 175.800 -0.892 0.000 1.115 219 F CA 0.205 57.871 58.000 -0.556 0.000 1.450 219 F CB 0.276 38.783 39.000 -0.822 0.000 1.107 219 F HN -0.181 nan 8.300 nan 0.000 0.563 220 F N -0.435 119.593 119.950 0.131 0.000 2.539 220 F HA 0.577 5.105 4.527 0.002 0.000 0.328 220 F C 0.810 176.627 175.800 0.028 0.000 1.148 220 F CA -0.834 57.191 58.000 0.042 0.000 0.940 220 F CB 1.643 40.666 39.000 0.038 0.000 1.194 220 F HN -0.012 nan 8.300 nan 0.000 0.438 221 G N 1.831 110.704 108.800 0.122 0.000 2.194 221 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.236 221 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.236 221 G C -0.050 174.852 174.900 0.002 0.000 0.987 221 G CA -0.431 44.705 45.100 0.061 0.000 0.635 221 G HN 0.611 nan 8.290 nan 0.000 0.520 222 N N 1.071 119.756 118.700 -0.025 0.000 2.530 222 N HA 0.352 5.086 4.740 -0.010 0.000 0.277 222 N C -1.067 174.374 175.510 -0.115 0.000 1.168 222 N CA -1.128 51.885 53.050 -0.062 0.000 0.979 222 N CB 1.676 40.114 38.487 -0.082 0.000 1.141 222 N HN -0.078 nan 8.380 nan 0.000 0.459 223 P HA -0.040 nan 4.420 nan 0.000 0.221 223 P C -0.103 176.809 177.300 -0.645 0.000 1.145 223 P CA 1.355 64.188 63.100 -0.444 0.000 0.795 223 P CB 0.034 31.369 31.700 -0.609 0.000 0.775 224 F N -2.130 117.817 119.950 -0.006 0.000 2.805 224 F HA 0.253 4.774 4.527 -0.010 0.000 0.317 224 F C 1.777 177.602 175.800 0.041 0.000 1.146 224 F CA -0.193 57.821 58.000 0.024 0.000 1.265 224 F CB -0.066 38.976 39.000 0.070 0.000 0.992 224 F HN -0.271 nan 8.300 nan 0.000 0.511 225 S N 0.187 115.915 115.700 0.047 0.000 2.399 225 S HA -0.247 4.217 4.470 -0.010 0.000 0.231 225 S C 2.146 176.739 174.600 -0.010 0.000 1.022 225 S CA 1.403 59.580 58.200 -0.039 0.000 0.983 225 S CB -0.131 63.000 63.200 -0.114 0.000 0.803 225 S HN 0.447 nan 8.310 nan 0.000 0.480 226 Q N 1.259 121.061 119.800 0.003 0.000 2.079 226 Q HA -0.022 4.312 4.340 -0.010 0.000 0.200 226 Q C 2.010 178.004 176.000 -0.010 0.000 0.974 226 Q CA 1.109 56.904 55.803 -0.013 0.000 0.840 226 Q CB -0.613 28.116 28.738 -0.014 0.000 0.898 226 Q HN 0.428 nan 8.270 nan 0.000 0.430 227 L N -0.409 120.820 121.223 0.010 0.000 2.042 227 L HA -0.171 4.163 4.340 -0.010 0.000 0.210 227 L C 1.680 178.405 176.870 -0.242 0.000 1.076 227 L CA 1.923 56.700 54.840 -0.106 0.000 0.749 227 L CB -0.813 41.194 42.059 -0.086 0.000 0.893 227 L HN 0.333 nan 8.230 nan 0.000 0.432 228 Y N -1.638 118.579 120.300 -0.139 0.000 2.314 228 Y HA -0.146 4.398 4.550 -0.010 0.000 0.293 228 Y C 2.436 178.387 175.900 0.084 0.000 1.129 228 Y CA 1.195 59.188 58.100 -0.178 0.000 1.201 228 Y CB -0.281 37.818 38.460 -0.602 0.000 0.999 228 Y HN 0.132 nan 8.280 nan 0.000 0.541 229 M N -0.295 119.419 119.600 0.191 0.000 2.086 229 M HA -0.210 4.264 4.480 -0.010 0.000 0.261 229 M C 1.365 177.774 176.300 0.181 0.000 1.067 229 M CA 1.511 56.965 55.300 0.256 0.000 1.116 229 M CB -0.948 31.664 32.600 0.020 0.000 1.348 229 M HN 0.220 nan 8.290 nan 0.000 0.407 230 D N -0.478 119.943 120.400 0.035 0.000 2.178 230 D HA -0.119 4.515 4.640 -0.010 0.000 0.202 230 D C 2.133 178.374 176.300 -0.098 0.000 0.974 230 D CA 0.898 54.886 54.000 -0.020 0.000 0.841 230 D CB -0.241 40.517 40.800 -0.069 0.000 0.953 230 D HN 0.346 nan 8.370 nan 0.000 0.478 231 R N -0.934 119.438 120.500 -0.213 0.000 2.062 231 R HA -0.064 4.270 4.340 -0.010 0.000 0.229 231 R C 1.220 177.241 176.300 -0.464 0.000 1.128 231 R CA 1.174 56.989 56.100 -0.473 0.000 0.960 231 R CB 0.123 29.901 30.300 -0.871 0.000 0.855 231 R HN 0.271 nan 8.270 nan 0.000 0.432 232 Y N -3.255 117.031 120.300 -0.024 0.000 2.448 232 Y HA 0.129 4.672 4.550 -0.011 0.000 0.257 232 Y C 0.210 175.866 175.900 -0.407 0.000 1.089 232 Y CA -0.997 56.914 58.100 -0.316 0.000 1.245 232 Y CB 0.605 39.097 38.460 0.053 0.000 1.282 232 Y HN 0.128 nan 8.280 nan 0.000 0.529 233 W N 4.639 125.934 121.300 -0.008 0.000 1.864 233 W HA 0.330 4.980 4.660 -0.017 0.000 0.425 233 W C -0.916 175.749 176.519 0.243 0.000 0.791 233 W CA 0.198 57.617 57.345 0.124 0.000 1.650 233 W CB -0.265 29.288 29.460 0.155 0.000 1.791 233 W HN -0.039 nan 8.180 nan 0.000 0.266 234 K N 1.922 122.410 120.400 0.146 0.000 2.426 234 K HA 0.128 4.442 4.320 -0.010 0.000 0.251 234 K C 0.945 177.652 176.600 0.178 0.000 0.941 234 K CA -0.668 55.754 56.287 0.224 0.000 0.808 234 K CB 2.643 35.238 32.500 0.158 0.000 1.265 234 K HN 0.131 nan 8.250 nan 0.000 0.432 235 E N 1.218 121.341 120.200 -0.128 0.000 2.130 235 E HA -0.268 4.076 4.350 -0.010 0.000 0.196 235 E C 0.820 177.422 176.600 0.004 0.000 0.998 235 E CA 1.740 57.978 56.400 -0.269 0.000 0.806 235 E CB 0.156 29.585 29.700 -0.451 0.000 0.738 235 E HN 0.458 nan 8.360 nan 0.000 0.459 236 E N -0.313 119.912 120.200 0.043 0.000 2.077 236 E HA -0.171 4.173 4.350 -0.010 0.000 0.193 236 E C 1.856 178.457 176.600 0.002 0.000 0.989 236 E CA 1.138 57.549 56.400 0.018 0.000 0.800 236 E CB -0.127 29.563 29.700 -0.017 0.000 0.746 236 E HN 0.366 nan 8.360 nan 0.000 0.452 237 H N -0.798 118.213 119.070 -0.099 0.000 2.353 237 H HA -0.089 4.461 4.556 -0.010 0.000 0.300 237 H C 1.604 176.776 175.328 -0.260 0.000 1.090 237 H CA 1.463 57.395 56.048 -0.194 0.000 1.327 237 H CB -0.364 29.222 29.762 -0.293 0.000 1.383 237 H HN 0.155 nan 8.280 nan 0.000 0.508 238 F N 0.680 120.621 119.950 -0.016 0.000 2.146 238 F HA -0.166 4.356 4.527 -0.007 0.000 0.298 238 F C 2.153 177.916 175.800 -0.062 0.000 1.096 238 F CA 0.866 58.819 58.000 -0.079 0.000 1.275 238 F CB -0.150 38.777 39.000 -0.122 0.000 1.008 238 F HN 0.161 nan 8.300 nan 0.000 0.480 239 N N 0.258 119.016 118.700 0.096 0.000 2.223 239 N HA -0.107 4.627 4.740 -0.010 0.000 0.185 239 N C 2.165 177.669 175.510 -0.009 0.000 1.016 239 N CA 1.259 54.326 53.050 0.029 0.000 0.863 239 N CB -1.010 37.478 38.487 0.001 0.000 0.983 239 N HN 0.365 nan 8.380 nan 0.000 0.429 240 G N 1.387 110.167 108.800 -0.034 0.000 2.404 240 G HA2 -0.135 3.819 3.960 -0.010 0.000 0.215 240 G HA3 -0.135 3.819 3.960 -0.010 0.000 0.215 240 G C 1.679 176.536 174.900 -0.072 0.000 1.174 240 G CA 0.245 45.310 45.100 -0.060 0.000 0.780 240 G HN 0.232 nan 8.290 nan 0.000 0.537 241 I N 1.580 122.111 120.570 -0.065 0.000 2.194 241 I HA -0.259 3.905 4.170 -0.010 0.000 0.246 241 I C 3.304 179.383 176.117 -0.063 0.000 1.093 241 I CA 1.080 62.338 61.300 -0.070 0.000 1.355 241 I CB -0.187 37.782 38.000 -0.052 0.000 1.046 241 I HN 0.250 nan 8.210 nan 0.000 0.413 242 A N 0.811 123.619 122.820 -0.021 0.000 1.917 242 A HA -0.204 4.110 4.320 -0.010 0.000 0.219 242 A C 2.289 179.845 177.584 -0.046 0.000 1.182 242 A CA 1.592 53.620 52.037 -0.015 0.000 0.633 242 A CB -0.907 18.099 19.000 0.010 0.000 0.819 242 A HN 0.425 nan 8.150 nan 0.000 0.448 243 L N -0.647 120.538 121.223 -0.064 0.000 2.083 243 L HA -0.163 4.171 4.340 -0.010 0.000 0.209 243 L C 2.506 179.303 176.870 -0.122 0.000 1.083 243 L CA 1.094 55.888 54.840 -0.078 0.000 0.752 243 L CB -0.607 41.407 42.059 -0.075 0.000 0.899 243 L HN 0.265 nan 8.230 nan 0.000 0.433 244 V N -0.271 119.526 119.914 -0.195 0.000 2.307 244 V HA -0.228 3.886 4.120 -0.010 0.000 0.245 244 V C 2.379 178.357 176.094 -0.194 0.000 1.045 244 V CA 1.642 63.749 62.300 -0.323 0.000 1.024 244 V CB -0.502 30.950 31.823 -0.618 0.000 0.651 244 V HN 0.446 nan 8.190 nan 0.000 0.449 245 E N 0.222 120.347 120.200 -0.125 0.000 2.085 245 E HA -0.294 4.050 4.350 -0.010 0.000 0.194 245 E C 2.270 178.848 176.600 -0.037 0.000 0.994 245 E CA 1.441 57.805 56.400 -0.060 0.000 0.801 245 E CB -0.193 29.488 29.700 -0.031 0.000 0.743 245 E HN 0.524 nan 8.360 nan 0.000 0.453 246 K N 0.754 121.128 120.400 -0.043 0.000 2.057 246 K HA -0.120 4.194 4.320 -0.010 0.000 0.207 246 K C 2.147 178.732 176.600 -0.025 0.000 1.049 246 K CA 1.131 57.402 56.287 -0.027 0.000 0.931 246 K CB -0.078 32.405 32.500 -0.029 0.000 0.714 246 K HN 0.065 nan 8.250 nan 0.000 0.440 247 A N 1.183 123.975 122.820 -0.046 0.000 1.969 247 A HA -0.077 4.237 4.320 -0.010 0.000 0.218 247 A C 2.071 179.658 177.584 0.005 0.000 1.169 247 A CA 0.922 52.936 52.037 -0.038 0.000 0.635 247 A CB -0.435 18.526 19.000 -0.065 0.000 0.810 247 A HN 0.298 nan 8.150 nan 0.000 0.445 248 L N -0.640 120.602 121.223 0.031 0.000 2.012 248 L HA -0.240 4.094 4.340 -0.010 0.000 0.210 248 L C 2.635 179.614 176.870 0.182 0.000 1.073 248 L CA 1.912 56.846 54.840 0.158 0.000 0.748 248 L CB -0.375 41.738 42.059 0.090 0.000 0.891 248 L HN 0.359 nan 8.230 nan 0.000 0.431 249 K N -0.812 119.639 120.400 0.085 0.000 2.001 249 K HA -0.130 4.184 4.320 -0.010 0.000 0.208 249 K C 2.019 178.647 176.600 0.047 0.000 1.048 249 K CA 1.863 58.192 56.287 0.070 0.000 0.932 249 K CB -0.428 32.093 32.500 0.035 0.000 0.715 249 K HN 0.214 nan 8.250 nan 0.000 0.437 250 T N 0.677 115.239 114.554 0.015 0.000 2.778 250 T HA -0.148 4.196 4.350 -0.010 0.000 0.269 250 T C 1.821 176.498 174.700 -0.039 0.000 1.050 250 T CA 1.856 63.949 62.100 -0.011 0.000 1.137 250 T CB -0.239 68.616 68.868 -0.022 0.000 0.860 250 T HN 0.297 nan 8.240 nan 0.000 0.468 251 T N -0.240 114.273 114.554 -0.067 0.000 2.983 251 T HA 0.125 4.469 4.350 -0.010 0.000 0.250 251 T C 1.333 175.869 174.700 -0.273 0.000 1.037 251 T CA 0.594 62.563 62.100 -0.218 0.000 1.142 251 T CB -0.099 68.548 68.868 -0.369 0.000 0.876 251 T HN 0.467 nan 8.240 nan 0.000 0.455 252 Y N 0.794 121.096 120.300 0.003 0.000 2.524 252 Y HA 0.438 4.982 4.550 -0.010 0.000 0.270 252 Y C 1.605 177.508 175.900 0.005 0.000 1.094 252 Y CA 0.198 58.302 58.100 0.007 0.000 1.276 252 Y CB 0.389 38.856 38.460 0.012 0.000 1.130 252 Y HN 0.375 nan 8.280 nan 0.000 0.536 253 G N 0.570 109.456 108.800 0.144 0.000 2.757 253 G HA2 -0.202 3.752 3.960 -0.010 0.000 0.638 253 G HA3 -0.202 3.752 3.960 -0.010 0.000 0.638 253 G C -2.179 172.770 174.900 0.083 0.000 1.344 253 G CA -0.629 44.522 45.100 0.085 0.000 0.855 253 G HN 0.004 nan 8.290 nan 0.000 0.537 254 P HA -0.064 nan 4.420 nan 0.000 0.223 254 P C 1.567 178.887 177.300 0.033 0.000 1.140 254 P CA 2.104 65.226 63.100 0.037 0.000 0.783 254 P CB 0.090 31.805 31.700 0.026 0.000 0.759 255 T N -1.969 112.612 114.554 0.045 0.000 3.169 255 T HA 0.348 4.692 4.350 -0.010 0.000 0.250 255 T C 0.707 175.408 174.700 0.003 0.000 1.111 255 T CA -0.236 61.881 62.100 0.028 0.000 1.010 255 T CB -0.754 68.136 68.868 0.038 0.000 0.984 255 T HN 0.006 nan 8.240 nan 0.000 0.537 256 A N 2.599 125.434 122.820 0.025 0.000 2.507 256 A HA 0.458 4.772 4.320 -0.010 0.000 0.235 256 A C -1.982 175.498 177.584 -0.173 0.000 1.070 256 A CA -0.946 51.058 52.037 -0.055 0.000 0.768 256 A CB -0.190 18.862 19.000 0.086 0.000 1.011 256 A HN 0.346 nan 8.150 nan 0.000 0.502 257 P HA 0.125 nan 4.420 nan 0.000 0.268 257 P C 0.221 177.464 177.300 -0.095 0.000 1.208 257 P CA 0.069 63.033 63.100 -0.227 0.000 0.777 257 P CB 0.413 31.933 31.700 -0.300 0.000 0.875 258 S N 1.525 117.202 115.700 -0.038 0.000 2.608 258 S HA 0.127 4.591 4.470 -0.010 0.000 0.261 258 S C 1.227 175.845 174.600 0.031 0.000 1.314 258 S CA -0.481 57.718 58.200 -0.001 0.000 0.992 258 S CB 0.208 63.414 63.200 0.011 0.000 0.935 258 S HN 0.343 nan 8.310 nan 0.000 0.564 259 M N 1.035 120.658 119.600 0.038 0.000 2.117 259 M HA 0.009 4.483 4.480 -0.010 0.000 0.262 259 M C 1.686 178.054 176.300 0.114 0.000 1.065 259 M CA 1.391 56.730 55.300 0.065 0.000 1.114 259 M CB -0.934 31.691 32.600 0.042 0.000 1.361 259 M HN 0.867 nan 8.290 nan 0.000 0.408 260 I N -1.331 119.293 120.570 0.089 0.000 2.226 260 I HA -0.292 3.872 4.170 -0.010 0.000 0.245 260 I C 2.312 178.503 176.117 0.124 0.000 1.100 260 I CA 1.647 63.010 61.300 0.104 0.000 1.374 260 I CB -0.328 37.719 38.000 0.079 0.000 1.057 260 I HN 0.434 nan 8.210 nan 0.000 0.413 261 S N 0.673 116.432 115.700 0.099 0.000 2.359 261 S HA -0.231 4.233 4.470 -0.010 0.000 0.224 261 S C 2.221 176.926 174.600 0.175 0.000 1.035 261 S CA 1.603 59.866 58.200 0.104 0.000 1.018 261 S CB -0.424 62.803 63.200 0.046 0.000 0.876 261 S HN 0.639 nan 8.310 nan 0.000 0.448 262 A N 1.446 124.392 122.820 0.211 0.000 1.883 262 A HA 0.122 4.436 4.320 -0.010 0.000 0.217 262 A C 2.508 180.366 177.584 0.457 0.000 1.186 262 A CA 2.076 54.335 52.037 0.370 0.000 0.624 262 A CB -1.500 17.723 19.000 0.372 0.000 0.822 262 A HN 0.822 nan 8.150 nan 0.000 0.444 263 A N -0.820 122.230 122.820 0.382 0.000 1.933 263 A HA 0.024 4.338 4.320 -0.010 0.000 0.218 263 A C 2.237 179.923 177.584 0.169 0.000 1.175 263 A CA 1.818 53.975 52.037 0.200 0.000 0.628 263 A CB -0.798 18.300 19.000 0.164 0.000 0.814 263 A HN 0.385 nan 8.150 nan 0.000 0.444 264 V N -0.218 119.825 119.914 0.215 0.000 2.323 264 V HA -0.216 3.898 4.120 -0.010 0.000 0.244 264 V C 2.585 178.885 176.094 0.342 0.000 1.041 264 V CA 2.113 64.568 62.300 0.259 0.000 1.025 264 V CB -0.759 31.199 31.823 0.224 0.000 0.656 264 V HN 0.532 nan 8.190 nan 0.000 0.451 265 R N -1.325 119.374 120.500 0.332 0.000 2.120 265 R HA -0.225 4.108 4.340 -0.010 0.000 0.234 265 R C 2.071 178.615 176.300 0.407 0.000 1.123 265 R CA 1.956 58.306 56.100 0.417 0.000 0.975 265 R CB -0.440 30.092 30.300 0.386 0.000 0.866 265 R HN 0.671 nan 8.270 nan 0.000 0.446 266 W N 1.202 122.591 121.300 0.150 0.000 2.335 266 W HA -0.206 4.449 4.660 -0.009 0.000 0.311 266 W C 1.813 178.286 176.519 -0.076 0.000 1.213 266 W CA 1.355 58.710 57.345 0.016 0.000 1.274 266 W CB 0.011 29.164 29.460 -0.512 0.000 1.148 266 W HN -0.060 nan 8.180 nan 0.000 0.498 267 M N -0.856 118.801 119.600 0.095 0.000 2.108 267 M HA -0.229 4.245 4.480 -0.010 0.000 0.261 267 M C 1.712 177.760 176.300 -0.420 0.000 1.066 267 M CA 1.763 56.949 55.300 -0.189 0.000 1.107 267 M CB -1.928 30.565 32.600 -0.179 0.000 1.356 267 M HN 0.151 nan 8.290 nan 0.000 0.406 268 Y N -1.466 118.685 120.300 -0.249 0.000 2.517 268 Y HA -0.035 4.509 4.550 -0.011 0.000 0.281 268 Y C 2.243 177.709 175.900 -0.724 0.000 1.125 268 Y CA 0.835 58.668 58.100 -0.445 0.000 1.283 268 Y CB 0.028 38.198 38.460 -0.484 0.000 1.042 268 Y HN 0.347 nan 8.280 nan 0.000 0.547 269 H N -3.379 115.531 119.070 -0.265 0.000 3.400 269 H HA 0.235 4.785 4.556 -0.011 0.000 0.251 269 H C 0.620 175.438 175.328 -0.849 0.000 1.040 269 H CA 0.538 56.259 56.048 -0.545 0.000 1.175 269 H CB 0.734 30.084 29.762 -0.687 0.000 1.487 269 H HN 0.365 nan 8.280 nan 0.000 0.505 270 H N 0.033 118.879 119.070 -0.373 0.000 3.233 270 H HA 0.191 4.741 4.556 -0.010 0.000 0.263 270 H C 0.996 175.759 175.328 -0.943 0.000 1.168 270 H CA 0.229 55.946 56.048 -0.551 0.000 1.159 270 H CB 1.176 30.619 29.762 -0.532 0.000 1.593 270 H HN 0.153 nan 8.280 nan 0.000 0.580 271 S N 0.038 115.132 115.700 -1.009 0.000 2.694 271 S HA 0.153 4.617 4.470 -0.010 0.000 0.278 271 S C 1.051 175.493 174.600 -0.265 0.000 1.152 271 S CA -0.619 57.018 58.200 -0.938 0.000 1.010 271 S CB 1.720 64.364 63.200 -0.926 0.000 1.104 271 S HN 0.186 nan 8.310 nan 0.000 0.547 272 Q N -0.279 119.558 119.800 0.062 0.000 2.403 272 Q HA 0.271 4.605 4.340 -0.010 0.000 0.203 272 Q C -0.314 175.655 176.000 -0.052 0.000 0.932 272 Q CA -0.022 55.820 55.803 0.065 0.000 0.945 272 Q CB -0.379 28.488 28.738 0.215 0.000 1.045 272 Q HN 0.537 nan 8.270 nan 0.000 0.511 273 L N 1.600 122.814 121.223 -0.015 0.000 2.453 273 L HA 0.050 4.384 4.340 -0.010 0.000 0.272 273 L C -0.135 176.671 176.870 -0.107 0.000 1.182 273 L CA 0.489 55.283 54.840 -0.076 0.000 0.858 273 L CB 0.224 42.273 42.059 -0.017 0.000 1.120 273 L HN -0.155 nan 8.230 nan 0.000 0.474 274 K N 1.546 121.888 120.400 -0.097 0.000 2.535 274 K HA 0.274 4.587 4.320 -0.010 0.000 0.253 274 K C 0.881 177.460 176.600 -0.036 0.000 0.953 274 K CA -0.228 56.017 56.287 -0.071 0.000 0.863 274 K CB 1.791 34.247 32.500 -0.073 0.000 1.111 274 K HN 0.599 nan 8.250 nan 0.000 0.431 275 G N 0.991 109.775 108.800 -0.027 0.000 2.469 275 G HA2 -0.329 3.625 3.960 -0.010 0.000 0.219 275 G HA3 -0.329 3.625 3.960 -0.010 0.000 0.219 275 G C 1.302 176.207 174.900 0.008 0.000 1.150 275 G CA 1.867 46.968 45.100 0.000 0.000 0.763 275 G HN 0.687 nan 8.290 nan 0.000 0.561 276 T N -1.849 112.704 114.554 -0.003 0.000 3.007 276 T HA -0.008 4.336 4.350 -0.010 0.000 0.270 276 T C 1.970 176.671 174.700 0.003 0.000 1.107 276 T CA 1.212 63.312 62.100 0.001 0.000 1.118 276 T CB -0.018 68.846 68.868 -0.006 0.000 0.889 276 T HN 0.226 nan 8.240 nan 0.000 0.506 277 Q N 0.632 120.430 119.800 -0.003 0.000 2.360 277 Q HA 0.288 4.622 4.340 -0.010 0.000 0.202 277 Q C 1.790 177.810 176.000 0.033 0.000 0.915 277 Q CA 0.703 56.505 55.803 -0.001 0.000 0.943 277 Q CB 0.271 28.989 28.738 -0.032 0.000 1.064 277 Q HN 0.796 nan 8.270 nan 0.000 0.511 278 G N 1.321 110.153 108.800 0.054 0.000 2.157 278 G HA2 -0.188 3.766 3.960 -0.010 0.000 0.248 278 G HA3 -0.188 3.766 3.960 -0.010 0.000 0.248 278 G C -0.222 174.781 174.900 0.172 0.000 0.979 278 G CA 0.090 45.255 45.100 0.107 0.000 0.650 278 G HN 0.285 nan 8.290 nan 0.000 0.529 279 D N 0.651 121.122 120.400 0.118 0.000 2.361 279 D HA 0.659 5.293 4.640 -0.010 0.000 0.239 279 D C 0.680 177.038 176.300 0.096 0.000 1.200 279 D CA 1.234 55.336 54.000 0.169 0.000 0.915 279 D CB 1.400 42.247 40.800 0.079 0.000 1.170 279 D HN 1.073 nan 8.370 nan 0.000 0.444 280 A N 0.200 123.062 122.820 0.071 0.000 2.609 280 A HA 0.572 4.886 4.320 -0.010 0.000 0.291 280 A C -1.350 176.160 177.584 -0.123 0.000 1.096 280 A CA -0.686 51.263 52.037 -0.147 0.000 0.684 280 A CB 1.339 20.023 19.000 -0.526 0.000 1.282 280 A HN 0.253 nan 8.150 nan 0.000 0.412 281 V N 1.503 121.311 119.914 -0.175 0.000 2.459 281 V HA 0.400 4.514 4.120 -0.010 0.000 0.295 281 V C -0.359 175.703 176.094 -0.053 0.000 1.029 281 V CA -0.229 61.997 62.300 -0.124 0.000 0.874 281 V CB 1.401 33.049 31.823 -0.292 0.000 0.985 281 V HN 0.644 nan 8.190 nan 0.000 0.438 282 I N 5.747 126.321 120.570 0.008 0.000 2.301 282 I HA 0.289 4.453 4.170 -0.010 0.000 0.292 282 I C -0.018 176.132 176.117 0.055 0.000 1.046 282 I CA -0.163 61.151 61.300 0.024 0.000 1.282 282 I CB 0.696 38.737 38.000 0.067 0.000 1.409 282 I HN 0.363 nan 8.210 nan 0.000 0.484 283 L N 5.783 127.030 121.223 0.040 0.000 2.397 283 L HA 0.446 4.780 4.340 -0.010 0.000 0.271 283 L C 0.837 177.718 176.870 0.018 0.000 1.148 283 L CA -0.129 54.744 54.840 0.055 0.000 0.825 283 L CB 0.717 42.816 42.059 0.066 0.000 1.117 283 L HN 0.667 nan 8.230 nan 0.000 0.456 284 G N 4.075 112.895 108.800 0.033 0.000 2.498 284 G HA2 0.800 4.754 3.960 -0.010 0.000 0.312 284 G HA3 0.800 4.754 3.960 -0.010 0.000 0.312 284 G C -0.885 174.020 174.900 0.008 0.000 1.230 284 G CA -0.487 44.614 45.100 0.002 0.000 0.968 284 G HN 0.459 nan 8.290 nan 0.000 0.481 285 M N -0.194 119.398 119.600 -0.015 0.000 2.643 285 M HA 0.474 4.948 4.480 -0.010 0.000 0.276 285 M C -0.640 175.651 176.300 -0.015 0.000 1.200 285 M CA -0.743 54.557 55.300 0.000 0.000 0.863 285 M CB 1.150 33.755 32.600 0.008 0.000 1.711 285 M HN 0.806 nan 8.290 nan 0.000 0.492 286 S N -0.217 115.483 115.700 0.001 0.000 2.701 286 S HA 0.504 4.968 4.470 -0.010 0.000 0.242 286 S C 0.064 174.668 174.600 0.007 0.000 1.025 286 S CA 0.437 58.635 58.200 -0.002 0.000 1.016 286 S CB -0.364 62.841 63.200 0.008 0.000 0.977 286 S HN 1.428 nan 8.310 nan 0.000 0.546 287 S N 0.058 115.765 115.700 0.012 0.000 2.588 287 S HA 0.557 5.021 4.470 -0.010 0.000 0.269 287 S C 0.125 174.736 174.600 0.019 0.000 1.157 287 S CA -0.688 57.521 58.200 0.015 0.000 0.824 287 S CB 0.844 64.056 63.200 0.019 0.000 1.126 287 S HN 0.207 nan 8.310 nan 0.000 0.464 288 L N 1.538 122.774 121.223 0.021 0.000 2.083 288 L HA 0.128 4.462 4.340 -0.010 0.000 0.209 288 L C 2.462 179.351 176.870 0.032 0.000 1.083 288 L CA 2.494 57.350 54.840 0.028 0.000 0.752 288 L CB -0.890 41.184 42.059 0.027 0.000 0.899 288 L HN 1.016 nan 8.230 nan 0.000 0.433 289 E N -0.887 119.330 120.200 0.027 0.000 2.058 289 E HA -0.306 4.038 4.350 -0.010 0.000 0.194 289 E C 2.126 178.745 176.600 0.032 0.000 0.997 289 E CA 1.751 58.167 56.400 0.028 0.000 0.801 289 E CB -0.150 29.564 29.700 0.023 0.000 0.746 289 E HN 0.693 nan 8.360 nan 0.000 0.450 290 Q N -0.013 119.807 119.800 0.033 0.000 2.084 290 Q HA -0.183 4.151 4.340 -0.010 0.000 0.202 290 Q C 2.364 178.391 176.000 0.045 0.000 0.978 290 Q CA 1.304 57.130 55.803 0.038 0.000 0.844 290 Q CB -0.131 28.629 28.738 0.037 0.000 0.898 290 Q HN 0.274 nan 8.270 nan 0.000 0.426 291 L N 1.153 122.403 121.223 0.045 0.000 2.017 291 L HA -0.182 4.152 4.340 -0.010 0.000 0.208 291 L C 2.036 178.949 176.870 0.071 0.000 1.073 291 L CA 1.814 56.690 54.840 0.060 0.000 0.745 291 L CB -0.339 41.755 42.059 0.059 0.000 0.894 291 L HN 0.115 nan 8.230 nan 0.000 0.432 292 E N -0.504 119.732 120.200 0.060 0.000 2.110 292 E HA -0.305 4.039 4.350 -0.010 0.000 0.193 292 E C 2.044 178.673 176.600 0.049 0.000 0.988 292 E CA 1.484 57.919 56.400 0.057 0.000 0.804 292 E CB -0.185 29.541 29.700 0.044 0.000 0.745 292 E HN 0.707 nan 8.360 nan 0.000 0.458 293 Q N 0.729 120.555 119.800 0.044 0.000 2.050 293 Q HA -0.175 4.159 4.340 -0.010 0.000 0.202 293 Q C 1.765 177.793 176.000 0.046 0.000 0.980 293 Q CA 1.544 57.371 55.803 0.039 0.000 0.840 293 Q CB 0.047 28.808 28.738 0.037 0.000 0.898 293 Q HN 0.116 nan 8.270 nan 0.000 0.424 294 N N 0.443 119.177 118.700 0.057 0.000 2.166 294 N HA -0.122 4.612 4.740 -0.010 0.000 0.186 294 N C 1.799 177.344 175.510 0.058 0.000 1.019 294 N CA 0.976 54.065 53.050 0.066 0.000 0.856 294 N CB -0.273 38.261 38.487 0.079 0.000 0.993 294 N HN 0.286 nan 8.380 nan 0.000 0.426 295 L N 0.390 121.657 121.223 0.073 0.000 2.131 295 L HA -0.101 4.232 4.340 -0.010 0.000 0.210 295 L C 2.256 179.150 176.870 0.040 0.000 1.092 295 L CA 1.018 55.908 54.840 0.083 0.000 0.759 295 L CB -0.381 41.754 42.059 0.126 0.000 0.903 295 L HN 0.140 nan 8.230 nan 0.000 0.435 296 A N -0.093 122.744 122.820 0.028 0.000 1.929 296 A HA -0.092 4.222 4.320 -0.010 0.000 0.216 296 A C 2.208 179.790 177.584 -0.004 0.000 1.176 296 A CA 1.002 53.045 52.037 0.010 0.000 0.628 296 A CB -0.501 18.507 19.000 0.014 0.000 0.816 296 A HN 0.344 nan 8.150 nan 0.000 0.444 297 L N -0.391 120.835 121.223 0.005 0.000 2.131 297 L HA -0.139 4.195 4.340 -0.010 0.000 0.210 297 L C 2.411 179.253 176.870 -0.047 0.000 1.092 297 L CA 0.755 55.601 54.840 0.009 0.000 0.759 297 L CB -0.572 41.516 42.059 0.048 0.000 0.903 297 L HN 0.221 nan 8.230 nan 0.000 0.435 298 V N -0.154 119.672 119.914 -0.146 0.000 2.469 298 V HA -0.248 3.866 4.120 -0.010 0.000 0.251 298 V C 2.291 178.174 176.094 -0.350 0.000 1.064 298 V CA 1.612 63.626 62.300 -0.478 0.000 1.066 298 V CB -0.449 31.086 31.823 -0.479 0.000 0.667 298 V HN 0.474 nan 8.190 nan 0.000 0.461 299 E N -0.284 119.832 120.200 -0.139 0.000 2.481 299 E HA 0.035 4.379 4.350 -0.010 0.000 0.195 299 E C 0.844 177.446 176.600 0.004 0.000 1.047 299 E CA -0.052 56.311 56.400 -0.063 0.000 0.867 299 E CB 0.027 29.703 29.700 -0.039 0.000 0.858 299 E HN 0.721 nan 8.360 nan 0.000 0.513 300 E N 0.571 120.784 120.200 0.023 0.000 2.409 300 E HA 0.261 4.605 4.350 -0.010 0.000 0.257 300 E C 0.620 177.273 176.600 0.089 0.000 1.150 300 E CA -0.050 56.377 56.400 0.045 0.000 0.942 300 E CB 0.635 30.360 29.700 0.041 0.000 0.979 300 E HN 0.043 nan 8.360 nan 0.000 0.447 301 G N 0.946 109.717 108.800 -0.048 0.000 2.531 301 G HA2 0.359 4.313 3.960 -0.010 0.000 0.281 301 G HA3 0.359 4.313 3.960 -0.010 0.000 0.281 301 G C -2.462 172.104 174.900 -0.556 0.000 1.382 301 G CA -1.001 43.906 45.100 -0.322 0.000 1.045 301 G HN 0.281 nan 8.290 nan 0.000 0.533 302 P HA 0.267 nan 4.420 nan 0.000 0.272 302 P C -0.363 177.045 177.300 0.180 0.000 1.240 302 P CA -0.265 62.700 63.100 -0.224 0.000 0.791 302 P CB 0.647 32.276 31.700 -0.118 0.000 0.978 303 L N 0.580 122.092 121.223 0.482 0.000 2.375 303 L HA 0.317 4.651 4.340 -0.010 0.000 0.268 303 L C 1.076 178.067 176.870 0.202 0.000 1.058 303 L CA -0.965 54.075 54.840 0.333 0.000 0.803 303 L CB 0.373 42.611 42.059 0.298 0.000 1.212 303 L HN 0.270 nan 8.230 nan 0.000 0.451 304 E N 1.529 121.833 120.200 0.174 0.000 2.404 304 E HA 0.050 4.393 4.350 -0.010 0.000 0.261 304 E C -1.663 174.935 176.600 -0.003 0.000 1.074 304 E CA -1.464 54.948 56.400 0.020 0.000 0.917 304 E CB 0.675 30.280 29.700 -0.158 0.000 0.965 304 E HN 0.311 nan 8.360 nan 0.000 0.433 305 P HA -0.210 nan 4.420 nan 0.000 0.216 305 P C 1.035 178.332 177.300 -0.005 0.000 1.153 305 P CA 2.096 65.192 63.100 -0.007 0.000 0.858 305 P CB 0.106 31.809 31.700 0.004 0.000 0.789 306 A N -0.783 122.021 122.820 -0.027 0.000 1.978 306 A HA -0.175 4.139 4.320 -0.010 0.000 0.220 306 A C 2.305 179.882 177.584 -0.011 0.000 1.170 306 A CA 1.980 54.001 52.037 -0.026 0.000 0.636 306 A CB -1.652 17.313 19.000 -0.058 0.000 0.810 306 A HN 0.097 nan 8.150 nan 0.000 0.448 307 V N -0.795 119.123 119.914 0.007 0.000 2.488 307 V HA -0.149 3.965 4.120 -0.010 0.000 0.246 307 V C 2.509 178.670 176.094 0.111 0.000 1.046 307 V CA 1.550 63.871 62.300 0.034 0.000 1.053 307 V CB -0.505 31.396 31.823 0.130 0.000 0.679 307 V HN 0.358 nan 8.190 nan 0.000 0.458 308 V N 0.412 120.398 119.914 0.120 0.000 2.343 308 V HA -0.261 3.853 4.120 -0.010 0.000 0.247 308 V C 2.308 178.527 176.094 0.209 0.000 1.051 308 V CA 2.202 64.615 62.300 0.188 0.000 1.036 308 V CB -0.702 31.091 31.823 -0.050 0.000 0.654 308 V HN 0.532 nan 8.190 nan 0.000 0.451 309 D N 0.472 120.937 120.400 0.109 0.000 2.117 309 D HA -0.134 4.500 4.640 -0.010 0.000 0.197 309 D C 2.245 178.593 176.300 0.081 0.000 0.987 309 D CA 1.666 55.723 54.000 0.094 0.000 0.829 309 D CB -0.405 40.425 40.800 0.049 0.000 0.961 309 D HN 0.438 nan 8.370 nan 0.000 0.460 310 A N 0.310 123.147 122.820 0.028 0.000 1.908 310 A HA -0.190 4.124 4.320 -0.010 0.000 0.218 310 A C 2.075 179.643 177.584 -0.027 0.000 1.181 310 A CA 1.080 53.090 52.037 -0.044 0.000 0.627 310 A CB -1.012 17.905 19.000 -0.139 0.000 0.818 310 A HN 0.133 nan 8.150 nan 0.000 0.445 311 F N 0.824 120.771 119.950 -0.005 0.000 2.126 311 F HA -0.169 4.352 4.527 -0.010 0.000 0.299 311 F C 2.097 177.886 175.800 -0.018 0.000 1.096 311 F CA 1.733 59.685 58.000 -0.080 0.000 1.255 311 F CB -0.414 38.474 39.000 -0.188 0.000 0.997 311 F HN 0.242 nan 8.300 nan 0.000 0.479 312 D N -0.320 120.239 120.400 0.265 0.000 2.117 312 D HA -0.181 4.452 4.640 -0.010 0.000 0.197 312 D C 2.217 178.633 176.300 0.193 0.000 0.987 312 D CA 1.174 55.329 54.000 0.258 0.000 0.829 312 D CB -0.576 40.364 40.800 0.233 0.000 0.961 312 D HN 0.369 nan 8.370 nan 0.000 0.460 313 Q N 0.256 120.122 119.800 0.110 0.000 2.096 313 Q HA -0.098 4.236 4.340 -0.010 0.000 0.204 313 Q C 2.197 178.210 176.000 0.021 0.000 0.982 313 Q CA 1.531 57.362 55.803 0.045 0.000 0.850 313 Q CB -0.116 28.630 28.738 0.013 0.000 0.901 313 Q HN 0.244 nan 8.270 nan 0.000 0.422 314 A N 0.892 123.734 122.820 0.036 0.000 1.898 314 A HA -0.196 4.118 4.320 -0.010 0.000 0.216 314 A C 1.767 179.364 177.584 0.022 0.000 1.181 314 A CA 1.081 53.120 52.037 0.004 0.000 0.620 314 A CB -1.197 17.805 19.000 0.003 0.000 0.819 314 A HN 0.753 nan 8.150 nan 0.000 0.442 315 W N 1.263 122.518 121.300 -0.075 0.000 2.335 315 W HA -0.234 4.419 4.660 -0.011 0.000 0.311 315 W C 1.480 177.966 176.519 -0.054 0.000 1.213 315 W CA 1.821 59.111 57.345 -0.091 0.000 1.274 315 W CB -0.400 29.014 29.460 -0.076 0.000 1.148 315 W HN 0.371 nan 8.180 nan 0.000 0.498 316 N N 1.212 119.739 118.700 -0.288 0.000 2.149 316 N HA -0.204 4.530 4.740 -0.010 0.000 0.188 316 N C 1.894 177.226 175.510 -0.298 0.000 1.019 316 N CA 1.951 54.779 53.050 -0.369 0.000 0.857 316 N CB -1.045 37.361 38.487 -0.134 0.000 0.997 316 N HN 0.311 nan 8.380 nan 0.000 0.426 317 L N 0.398 121.504 121.223 -0.194 0.000 2.131 317 L HA -0.085 4.249 4.340 -0.010 0.000 0.210 317 L C 1.939 178.710 176.870 -0.165 0.000 1.092 317 L CA 0.913 55.676 54.840 -0.127 0.000 0.759 317 L CB -0.252 41.752 42.059 -0.092 0.000 0.903 317 L HN 0.126 nan 8.230 nan 0.000 0.435 318 V N -5.008 114.701 119.914 -0.341 0.000 3.660 318 V HA 0.296 4.410 4.120 -0.010 0.000 0.276 318 V C 2.304 178.051 176.094 -0.577 0.000 1.317 318 V CA 0.615 62.642 62.300 -0.456 0.000 1.097 318 V CB -0.076 31.394 31.823 -0.588 0.000 0.863 318 V HN 0.181 nan 8.190 nan 0.000 0.438 319 A N 2.308 124.631 122.820 -0.828 0.000 1.917 319 A HA -0.290 4.024 4.320 -0.010 0.000 0.219 319 A C 2.216 179.569 177.584 -0.384 0.000 1.182 319 A CA 2.326 53.747 52.037 -1.027 0.000 0.633 319 A CB -1.245 17.042 19.000 -1.189 0.000 0.819 319 A HN 0.960 nan 8.150 nan 0.000 0.448 320 H N 0.111 119.020 119.070 -0.269 0.000 2.543 320 H HA -0.033 4.517 4.556 -0.010 0.000 0.286 320 H C 0.751 176.043 175.328 -0.060 0.000 1.037 320 H CA 1.369 57.343 56.048 -0.124 0.000 1.250 320 H CB -0.211 29.489 29.762 -0.103 0.000 1.373 320 H HN 0.750 nan 8.280 nan 0.000 0.580 321 E N 0.047 119.949 120.200 -0.497 0.000 2.995 321 E HA 0.165 4.509 4.350 -0.010 0.000 0.203 321 E C -0.546 176.012 176.600 -0.070 0.000 0.980 321 E CA -0.549 55.696 56.400 -0.259 0.000 1.172 321 E CB -0.735 28.767 29.700 -0.331 0.000 1.088 321 E HN 0.177 nan 8.360 nan 0.000 0.463 322 C N 3.567 122.850 119.300 -0.029 0.000 2.642 322 C HA 0.223 4.677 4.460 -0.010 0.000 0.420 322 C C -1.643 173.390 174.990 0.072 0.000 1.349 322 C CA -1.272 57.824 59.018 0.130 0.000 1.821 322 C CB -0.028 27.883 27.740 0.284 0.000 2.637 322 C HN 0.423 nan 8.230 nan 0.000 0.605 323 P HA 0.094 nan 4.420 nan 0.000 0.271 323 P C -0.665 176.573 177.300 -0.103 0.000 1.218 323 P CA 0.096 63.141 63.100 -0.091 0.000 0.780 323 P CB 0.400 31.977 31.700 -0.205 0.000 0.901 324 N N 1.373 119.918 118.700 -0.259 0.000 2.492 324 N HA -0.040 4.694 4.740 -0.010 0.000 0.260 324 N C 1.038 176.312 175.510 -0.394 0.000 1.215 324 N CA 0.018 52.768 53.050 -0.499 0.000 0.923 324 N CB -0.072 37.746 38.487 -1.115 0.000 1.092 324 N HN 0.533 nan 8.380 nan 0.000 0.448 325 Y N 0.381 120.567 120.300 -0.190 0.000 2.529 325 Y HA 0.223 4.766 4.550 -0.011 0.000 0.290 325 Y C -0.073 175.905 175.900 0.130 0.000 1.177 325 Y CA -0.576 57.540 58.100 0.026 0.000 1.305 325 Y CB -0.428 38.123 38.460 0.151 0.000 1.047 325 Y HN 0.326 nan 8.280 nan 0.000 0.522 326 F N -0.035 119.716 119.950 -0.331 0.000 2.579 326 F HA 0.900 5.421 4.527 -0.009 0.000 0.324 326 F C -0.370 175.336 175.800 -0.156 0.000 1.058 326 F CA -2.169 55.691 58.000 -0.234 0.000 0.944 326 F CB 1.434 40.167 39.000 -0.445 0.000 1.245 326 F HN -0.267 nan 8.300 nan 0.000 0.477 327 R N 0.000 120.529 120.500 0.049 0.000 2.786 327 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 327 R CA 0.000 56.101 56.100 0.002 0.000 0.921 327 R CB 0.000 30.227 30.300 -0.121 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535