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 2hlp_1_B DATA FIRST_RESID 22 DATA SEQUENCE TKVSVVGAGT VGAAAGYNIA LRDIADEVVF VDDKEDDTVG QAADTNHGIA DATA SEQUENCE YDSNTRVRQG XXGYEDTAGS DVVVITAGIP RQXPGQTRID LAGDNAPIME DATA SEQUENCE DIQSSLDEHN DYISLTTSNP VDLLNRHLYE AGDRSREQVI GFGGRLDSAR DATA SEQUENCE FRYVLSEEFD APVQNVEGTI LGEHGDAQVP VFSKVRVDTD PXXXXXXEFS DATA SEQUENCE GDEKEQLLGD LQESAMDVIE RKGATEWGPA RGVAHMVEAI LHDTGRVLPA DATA SEQUENCE SVKLEGEFGX HEDTAFGVPV RLGSNGVEXE IVEWDLDDYE QDLMADAAEK DATA SEQUENCE LSDQYDKIS 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.713 174.700 0.021 0.000 1.109 22 T CA 0.000 62.117 62.100 0.028 0.000 1.349 22 T CB 0.000 68.890 68.868 0.037 0.000 0.612 23 K N 1.457 121.871 120.400 0.022 0.000 2.427 23 K HA 0.754 5.073 4.320 -0.001 0.000 0.252 23 K C -1.734 174.878 176.600 0.021 0.000 0.931 23 K CA -0.839 55.459 56.287 0.017 0.000 0.793 23 K CB 2.367 34.873 32.500 0.010 0.000 1.211 23 K HN 0.617 nan 8.250 nan 0.000 0.426 24 V N 2.251 122.178 119.914 0.022 0.000 2.604 24 V HA 0.445 4.564 4.120 -0.001 0.000 0.305 24 V C -0.729 175.383 176.094 0.029 0.000 1.043 24 V CA -0.724 61.591 62.300 0.026 0.000 0.888 24 V CB 1.974 33.812 31.823 0.025 0.000 0.995 24 V HN 0.823 nan 8.190 nan 0.000 0.429 25 S N 2.688 118.396 115.700 0.013 0.000 2.532 25 S HA 0.774 5.243 4.470 -0.001 0.000 0.301 25 S C -0.736 173.851 174.600 -0.023 0.000 1.083 25 S CA -0.585 57.614 58.200 -0.003 0.000 1.025 25 S CB 2.043 65.215 63.200 -0.047 0.000 1.056 25 S HN 0.458 nan 8.310 nan 0.000 0.494 26 V N 3.047 122.931 119.914 -0.050 0.000 2.443 26 V HA 0.379 4.498 4.120 -0.001 0.000 0.293 26 V C -0.711 175.286 176.094 -0.162 0.000 1.021 26 V CA -0.651 61.568 62.300 -0.135 0.000 0.848 26 V CB 1.734 33.389 31.823 -0.279 0.000 0.998 26 V HN 0.691 nan 8.190 nan 0.000 0.424 27 V N 4.042 123.884 119.914 -0.121 0.000 2.334 27 V HA 0.849 4.968 4.120 -0.001 0.000 0.267 27 V C 0.657 176.695 176.094 -0.093 0.000 1.040 27 V CA 0.308 62.543 62.300 -0.108 0.000 0.866 27 V CB 0.782 32.587 31.823 -0.030 0.000 1.019 27 V HN 1.235 nan 8.190 nan 0.000 0.468 28 G N 4.157 112.889 108.800 -0.115 0.000 3.152 28 G HA2 0.373 4.332 3.960 -0.001 0.000 0.666 28 G HA3 0.373 4.332 3.960 -0.001 0.000 0.666 28 G C 0.528 175.330 174.900 -0.164 0.000 1.205 28 G CA -0.383 44.658 45.100 -0.099 0.000 1.178 28 G HN 1.806 nan 8.290 nan 0.000 0.510 29 A N -0.183 122.576 122.820 -0.103 0.000 3.601 29 A HA -0.023 4.296 4.320 -0.001 0.000 0.266 29 A C 2.385 179.935 177.584 -0.056 0.000 1.042 29 A CA 3.103 55.113 52.037 -0.045 0.000 1.084 29 A CB -1.039 17.950 19.000 -0.018 0.000 0.743 29 A HN 2.611 nan 8.150 nan 0.000 0.425 30 G N -3.183 105.570 108.800 -0.078 0.000 2.537 30 G HA2 0.417 4.376 3.960 -0.001 0.000 0.273 30 G HA3 0.417 4.376 3.960 -0.001 0.000 0.273 30 G C 0.871 175.718 174.900 -0.087 0.000 1.189 30 G CA 0.556 45.614 45.100 -0.071 0.000 0.881 30 G HN 0.434 nan 8.290 nan 0.000 0.535 31 T N 0.408 114.911 114.554 -0.086 0.000 2.592 31 T HA -0.263 4.086 4.350 -0.001 0.000 0.267 31 T C 2.611 177.238 174.700 -0.122 0.000 1.060 31 T CA 2.504 64.537 62.100 -0.112 0.000 1.167 31 T CB -0.478 68.314 68.868 -0.126 0.000 0.863 31 T HN 0.754 nan 8.240 nan 0.000 0.431 32 V N 0.449 120.297 119.914 -0.111 0.000 2.719 32 V HA 0.222 4.341 4.120 -0.001 0.000 0.252 32 V C 2.487 178.508 176.094 -0.122 0.000 1.065 32 V CA 1.719 63.953 62.300 -0.109 0.000 1.086 32 V CB -1.328 30.439 31.823 -0.093 0.000 0.700 32 V HN 0.471 nan 8.190 nan 0.000 0.467 33 G N 0.257 108.973 108.800 -0.141 0.000 2.421 33 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.216 33 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.216 33 G C 1.726 176.455 174.900 -0.285 0.000 1.171 33 G CA 1.248 46.223 45.100 -0.209 0.000 0.775 33 G HN 0.876 nan 8.290 nan 0.000 0.543 34 A N 1.064 123.757 122.820 -0.212 0.000 1.898 34 A HA 0.366 4.685 4.320 -0.001 0.000 0.216 34 A C 2.799 180.399 177.584 0.028 0.000 1.181 34 A CA 2.116 54.065 52.037 -0.147 0.000 0.620 34 A CB -0.762 18.218 19.000 -0.034 0.000 0.819 34 A HN 0.764 nan 8.150 nan 0.000 0.442 35 A N -0.291 122.561 122.820 0.055 0.000 1.969 35 A HA 0.223 4.543 4.320 -0.001 0.000 0.218 35 A C 2.403 180.106 177.584 0.198 0.000 1.169 35 A CA 1.893 54.061 52.037 0.218 0.000 0.635 35 A CB -0.768 18.343 19.000 0.185 0.000 0.810 35 A HN 0.979 nan 8.150 nan 0.000 0.445 36 A N -0.642 122.199 122.820 0.034 0.000 1.970 36 A HA 0.269 4.588 4.320 -0.001 0.000 0.216 36 A C 2.312 179.888 177.584 -0.013 0.000 1.170 36 A CA 1.500 53.522 52.037 -0.024 0.000 0.645 36 A CB -1.097 17.826 19.000 -0.128 0.000 0.816 36 A HN 0.625 nan 8.150 nan 0.000 0.447 37 G N -1.133 107.638 108.800 -0.048 0.000 2.421 37 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.216 37 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.216 37 G C 1.536 176.617 174.900 0.301 0.000 1.171 37 G CA 1.297 46.413 45.100 0.026 0.000 0.775 37 G HN 0.571 nan 8.290 nan 0.000 0.543 38 Y N 2.087 122.508 120.300 0.201 0.000 2.114 38 Y HA -0.138 4.412 4.550 -0.001 0.000 0.284 38 Y C 2.540 178.500 175.900 0.100 0.000 1.143 38 Y CA 2.139 60.342 58.100 0.172 0.000 1.135 38 Y CB -0.705 37.848 38.460 0.154 0.000 0.980 38 Y HN 0.235 nan 8.280 nan 0.000 0.499 39 N N 0.162 118.742 118.700 -0.200 0.000 2.272 39 N HA -0.161 4.578 4.740 -0.001 0.000 0.185 39 N C 1.753 177.142 175.510 -0.203 0.000 1.014 39 N CA 1.742 54.606 53.050 -0.310 0.000 0.870 39 N CB -0.240 38.196 38.487 -0.085 0.000 0.975 39 N HN 0.455 nan 8.380 nan 0.000 0.433 40 I N -0.073 120.439 120.570 -0.097 0.000 2.333 40 I HA -0.140 4.029 4.170 -0.001 0.000 0.246 40 I C 2.207 178.287 176.117 -0.063 0.000 1.106 40 I CA 0.627 61.891 61.300 -0.061 0.000 1.411 40 I CB -0.222 37.771 38.000 -0.012 0.000 1.082 40 I HN 0.134 nan 8.210 nan 0.000 0.420 41 A N 0.564 123.361 122.820 -0.038 0.000 1.972 41 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 41 A C 2.218 179.752 177.584 -0.083 0.000 1.169 41 A CA 1.319 53.340 52.037 -0.026 0.000 0.635 41 A CB -0.671 18.351 19.000 0.036 0.000 0.810 41 A HN 0.372 nan 8.150 nan 0.000 0.446 42 L N -0.436 120.664 121.223 -0.204 0.000 2.093 42 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 42 L C 2.247 179.045 176.870 -0.119 0.000 1.085 42 L CA 1.530 56.242 54.840 -0.213 0.000 0.755 42 L CB -0.429 41.363 42.059 -0.444 0.000 0.904 42 L HN 0.208 nan 8.230 nan 0.000 0.435 43 R N -0.174 120.257 120.500 -0.115 0.000 2.193 43 R HA -0.121 4.218 4.340 -0.001 0.000 0.229 43 R C 0.514 176.792 176.300 -0.037 0.000 1.110 43 R CA 0.883 56.939 56.100 -0.074 0.000 0.988 43 R CB -1.080 29.167 30.300 -0.087 0.000 0.871 43 R HN 0.436 nan 8.270 nan 0.000 0.458 44 D N -0.227 120.155 120.400 -0.031 0.000 2.835 44 D HA -0.158 4.481 4.640 -0.001 0.000 0.230 44 D C 0.610 176.920 176.300 0.017 0.000 1.130 44 D CA 0.851 54.851 54.000 0.000 0.000 0.738 44 D CB -1.206 39.604 40.800 0.016 0.000 1.090 44 D HN 0.562 nan 8.370 nan 0.000 0.433 45 I N -3.769 116.788 120.570 -0.022 0.000 4.057 45 I HA 0.551 4.721 4.170 -0.001 0.000 0.334 45 I C 0.712 176.823 176.117 -0.009 0.000 1.308 45 I CA 0.006 61.281 61.300 -0.043 0.000 1.125 45 I CB 0.507 38.372 38.000 -0.225 0.000 1.034 45 I HN 0.162 nan 8.210 nan 0.000 0.401 46 A N 0.885 123.703 122.820 -0.002 0.000 2.414 46 A HA 0.490 4.809 4.320 -0.001 0.000 0.306 46 A C -0.577 177.014 177.584 0.011 0.000 1.054 46 A CA -0.439 51.603 52.037 0.008 0.000 0.724 46 A CB 1.362 20.364 19.000 0.004 0.000 1.267 46 A HN 0.179 nan 8.150 nan 0.000 0.418 47 D N 0.448 120.856 120.400 0.014 0.000 2.234 47 D HA 0.064 4.703 4.640 -0.001 0.000 0.205 47 D C 0.122 176.421 176.300 -0.001 0.000 0.962 47 D CA 1.344 55.348 54.000 0.007 0.000 0.855 47 D CB 0.348 41.153 40.800 0.009 0.000 0.951 47 D HN 0.687 nan 8.370 nan 0.000 0.500 48 E N -0.288 119.912 120.200 0.000 0.000 2.340 48 E HA 0.541 4.890 4.350 -0.001 0.000 0.273 48 E C -1.426 175.178 176.600 0.006 0.000 0.891 48 E CA -0.736 55.660 56.400 -0.007 0.000 0.757 48 E CB 3.350 33.044 29.700 -0.010 0.000 1.231 48 E HN -0.270 nan 8.360 nan 0.000 0.439 49 V N 2.484 122.401 119.914 0.005 0.000 2.509 49 V HA 0.187 4.307 4.120 -0.001 0.000 0.289 49 V C -0.661 175.476 176.094 0.073 0.000 1.026 49 V CA -0.796 61.541 62.300 0.062 0.000 0.872 49 V CB 1.696 33.586 31.823 0.110 0.000 1.017 49 V HN 0.428 nan 8.190 nan 0.000 0.436 50 V N 5.326 125.298 119.914 0.097 0.000 2.406 50 V HA 0.446 4.565 4.120 -0.001 0.000 0.272 50 V C -0.303 175.950 176.094 0.266 0.000 1.043 50 V CA -0.365 61.992 62.300 0.094 0.000 0.915 50 V CB 1.144 32.967 31.823 0.000 0.000 0.988 50 V HN 0.587 nan 8.190 nan 0.000 0.466 51 F N 4.539 124.442 119.950 -0.079 0.000 2.404 51 F HA 0.513 5.039 4.527 -0.002 0.000 0.358 51 F C 0.244 175.975 175.800 -0.115 0.000 1.120 51 F CA -0.751 57.200 58.000 -0.081 0.000 1.144 51 F CB 1.354 40.319 39.000 -0.058 0.000 1.133 51 F HN 0.155 nan 8.300 nan 0.000 0.495 52 V N 4.678 124.574 119.914 -0.031 0.000 2.604 52 V HA 0.461 4.580 4.120 -0.001 0.000 0.305 52 V C -0.216 175.790 176.094 -0.146 0.000 1.043 52 V CA -0.432 61.774 62.300 -0.156 0.000 0.888 52 V CB 2.001 33.607 31.823 -0.361 0.000 0.995 52 V HN 0.752 nan 8.190 nan 0.000 0.429 53 D N 0.811 121.147 120.400 -0.106 0.000 2.729 53 D HA 0.065 4.704 4.640 -0.001 0.000 0.103 53 D C 0.714 177.007 176.300 -0.011 0.000 1.389 53 D CA 0.325 54.292 54.000 -0.055 0.000 1.457 53 D CB 0.475 41.253 40.800 -0.037 0.000 2.172 53 D HN 0.541 nan 8.370 nan 0.000 0.227 54 D N 0.384 120.796 120.400 0.020 0.000 7.067 54 D HA -0.257 4.382 4.640 -0.001 0.000 0.205 54 D C 0.736 177.042 176.300 0.010 0.000 2.121 54 D CA 1.558 55.567 54.000 0.014 0.000 0.378 54 D CB -0.370 40.438 40.800 0.013 0.000 0.294 54 D HN 0.318 nan 8.370 nan 0.000 1.146 55 K N 0.887 121.293 120.400 0.010 0.000 2.627 55 K HA 0.038 4.357 4.320 -0.001 0.000 0.212 55 K C 1.575 178.180 176.600 0.009 0.000 1.041 55 K CA -0.083 56.208 56.287 0.007 0.000 1.205 55 K CB 0.238 32.740 32.500 0.002 0.000 0.936 55 K HN 0.283 nan 8.250 nan 0.000 0.489 56 E N 1.389 121.594 120.200 0.010 0.000 2.153 56 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 56 E C 0.806 177.412 176.600 0.010 0.000 0.988 56 E CA 1.238 57.644 56.400 0.010 0.000 0.811 56 E CB 0.283 29.988 29.700 0.008 0.000 0.746 56 E HN 0.244 nan 8.360 nan 0.000 0.466 57 D N 0.948 121.353 120.400 0.008 0.000 2.117 57 D HA -0.154 4.485 4.640 -0.001 0.000 0.198 57 D C 1.552 177.858 176.300 0.010 0.000 0.982 57 D CA 1.011 55.015 54.000 0.007 0.000 0.828 57 D CB -0.277 40.526 40.800 0.005 0.000 0.967 57 D HN 0.297 nan 8.370 nan 0.000 0.464 58 D N 0.181 120.589 120.400 0.013 0.000 2.092 58 D HA -0.123 4.516 4.640 -0.001 0.000 0.193 58 D C 1.909 178.233 176.300 0.040 0.000 0.994 58 D CA 1.365 55.376 54.000 0.018 0.000 0.828 58 D CB -0.335 40.472 40.800 0.012 0.000 0.963 58 D HN 0.182 nan 8.370 nan 0.000 0.450 59 T N 1.395 115.978 114.554 0.049 0.000 2.665 59 T HA -0.125 4.224 4.350 -0.001 0.000 0.268 59 T C 2.335 177.091 174.700 0.094 0.000 1.035 59 T CA 0.827 62.987 62.100 0.101 0.000 1.151 59 T CB -0.445 68.468 68.868 0.075 0.000 0.862 59 T HN -0.021 nan 8.240 nan 0.000 0.438 60 V N 1.322 121.254 119.914 0.031 0.000 2.343 60 V HA -0.114 4.005 4.120 -0.001 0.000 0.247 60 V C 2.856 178.932 176.094 -0.029 0.000 1.051 60 V CA 2.004 64.298 62.300 -0.010 0.000 1.036 60 V CB -1.336 30.480 31.823 -0.012 0.000 0.654 60 V HN 0.617 nan 8.190 nan 0.000 0.451 61 G N -1.306 107.489 108.800 -0.009 0.000 2.402 61 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.216 61 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.216 61 G C 1.497 176.379 174.900 -0.030 0.000 1.162 61 G CA 0.428 45.513 45.100 -0.026 0.000 0.777 61 G HN 0.421 nan 8.290 nan 0.000 0.539 62 Q N 0.592 120.419 119.800 0.045 0.000 2.096 62 Q HA -0.069 4.270 4.340 -0.001 0.000 0.204 62 Q C 2.998 179.027 176.000 0.048 0.000 0.982 62 Q CA 1.547 57.428 55.803 0.131 0.000 0.850 62 Q CB -0.764 28.158 28.738 0.306 0.000 0.901 62 Q HN 0.442 nan 8.270 nan 0.000 0.422 63 A N 0.864 123.616 122.820 -0.112 0.000 1.902 63 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 63 A C 2.311 179.702 177.584 -0.323 0.000 1.181 63 A CA 1.988 53.745 52.037 -0.468 0.000 0.623 63 A CB -0.649 18.082 19.000 -0.449 0.000 0.818 63 A HN 0.374 nan 8.150 nan 0.000 0.443 64 A N -0.330 122.333 122.820 -0.262 0.000 1.898 64 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 64 A C 1.905 179.074 177.584 -0.693 0.000 1.181 64 A CA 2.001 53.803 52.037 -0.392 0.000 0.620 64 A CB -0.623 18.201 19.000 -0.294 0.000 0.819 64 A HN 0.459 nan 8.150 nan 0.000 0.442 65 D N -0.659 119.484 120.400 -0.428 0.000 2.144 65 D HA -0.100 4.539 4.640 -0.001 0.000 0.199 65 D C 1.967 178.165 176.300 -0.169 0.000 0.984 65 D CA 1.833 55.648 54.000 -0.309 0.000 0.834 65 D CB -0.188 40.535 40.800 -0.128 0.000 0.955 65 D HN 0.400 nan 8.370 nan 0.000 0.465 66 T N 0.273 114.764 114.554 -0.104 0.000 2.737 66 T HA -0.108 4.241 4.350 -0.001 0.000 0.265 66 T C 1.713 176.440 174.700 0.046 0.000 1.038 66 T CA 0.979 63.111 62.100 0.053 0.000 1.144 66 T CB -0.291 68.610 68.868 0.055 0.000 0.866 66 T HN 0.165 nan 8.240 nan 0.000 0.434 67 N N 1.140 119.801 118.700 -0.065 0.000 2.061 67 N HA -0.131 4.608 4.740 -0.001 0.000 0.193 67 N C 1.744 177.352 175.510 0.163 0.000 1.030 67 N CA 1.441 54.503 53.050 0.020 0.000 0.856 67 N CB -0.558 37.928 38.487 -0.002 0.000 1.023 67 N HN 0.652 nan 8.380 nan 0.000 0.424 68 H N -0.570 118.521 119.070 0.034 0.000 2.352 68 H HA -0.051 4.505 4.556 -0.001 0.000 0.299 68 H C 2.041 177.425 175.328 0.092 0.000 1.097 68 H CA 0.861 56.941 56.048 0.054 0.000 1.311 68 H CB -0.203 29.579 29.762 0.032 0.000 1.377 68 H HN 0.301 nan 8.280 nan 0.000 0.504 69 G N 1.140 110.073 108.800 0.221 0.000 2.509 69 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.218 69 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.218 69 G C 1.556 176.615 174.900 0.263 0.000 1.124 69 G CA 0.890 46.119 45.100 0.216 0.000 0.776 69 G HN 0.587 nan 8.290 nan 0.000 0.547 70 I N -2.931 117.772 120.570 0.222 0.000 4.018 70 I HA 0.535 4.704 4.170 -0.001 0.000 0.337 70 I C 2.282 178.482 176.117 0.137 0.000 1.327 70 I CA 0.414 61.810 61.300 0.160 0.000 1.100 70 I CB 0.379 38.440 38.000 0.101 0.000 1.025 70 I HN -0.002 nan 8.210 nan 0.000 0.396 71 A N 1.397 124.314 122.820 0.162 0.000 1.986 71 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 71 A C 1.789 179.408 177.584 0.058 0.000 1.171 71 A CA 1.753 53.850 52.037 0.100 0.000 0.640 71 A CB -0.971 18.087 19.000 0.096 0.000 0.811 71 A HN 0.637 nan 8.150 nan 0.000 0.451 72 Y N -0.821 119.496 120.300 0.028 0.000 2.462 72 Y HA 0.113 4.662 4.550 -0.002 0.000 0.261 72 Y C 1.328 177.237 175.900 0.014 0.000 1.146 72 Y CA 0.477 58.587 58.100 0.017 0.000 1.283 72 Y CB 0.530 38.999 38.460 0.016 0.000 1.090 72 Y HN 0.354 nan 8.280 nan 0.000 0.526 73 D N -2.045 118.447 120.400 0.153 0.000 2.473 73 D HA 0.120 4.759 4.640 -0.001 0.000 0.242 73 D C 0.251 176.579 176.300 0.045 0.000 1.106 73 D CA 0.398 54.450 54.000 0.087 0.000 0.854 73 D CB 0.838 41.682 40.800 0.074 0.000 1.192 73 D HN 0.040 nan 8.370 nan 0.000 0.503 74 S N -0.227 115.497 115.700 0.039 0.000 2.564 74 S HA 0.307 4.776 4.470 -0.001 0.000 0.274 74 S C -0.272 174.335 174.600 0.012 0.000 1.124 74 S CA -0.555 57.656 58.200 0.019 0.000 0.869 74 S CB 1.521 64.725 63.200 0.007 0.000 1.105 74 S HN -0.199 nan 8.310 nan 0.000 0.472 75 N N 1.328 120.031 118.700 0.006 0.000 2.236 75 N HA 0.130 4.869 4.740 -0.001 0.000 0.196 75 N C -0.291 175.217 175.510 -0.003 0.000 1.114 75 N CA 0.189 53.239 53.050 -0.001 0.000 0.859 75 N CB 0.375 38.862 38.487 -0.000 0.000 0.982 75 N HN 0.564 nan 8.380 nan 0.000 0.493 76 T N 2.027 116.579 114.554 -0.002 0.000 2.908 76 T HA 0.043 4.393 4.350 -0.001 0.000 0.301 76 T C 0.634 175.321 174.700 -0.020 0.000 1.019 76 T CA 0.294 62.389 62.100 -0.009 0.000 1.152 76 T CB 0.735 69.598 68.868 -0.008 0.000 0.966 76 T HN -0.115 nan 8.240 nan 0.000 0.540 77 R N 2.761 123.244 120.500 -0.028 0.000 2.215 77 R HA 0.403 4.743 4.340 -0.001 0.000 0.336 77 R C -0.510 175.745 176.300 -0.075 0.000 0.996 77 R CA -0.485 55.588 56.100 -0.045 0.000 0.847 77 R CB 1.100 31.378 30.300 -0.036 0.000 1.127 77 R HN 0.491 nan 8.270 nan 0.000 0.465 78 V N 4.662 124.500 119.914 -0.126 0.000 2.459 78 V HA 0.740 4.860 4.120 -0.001 0.000 0.295 78 V C -0.554 175.376 176.094 -0.274 0.000 1.029 78 V CA -0.714 61.445 62.300 -0.234 0.000 0.874 78 V CB 1.454 33.053 31.823 -0.373 0.000 0.985 78 V HN 0.865 nan 8.190 nan 0.000 0.438 79 R N 3.742 124.089 120.500 -0.256 0.000 2.707 79 R HA 0.714 5.053 4.340 -0.001 0.000 0.272 79 R C -1.117 175.090 176.300 -0.154 0.000 1.011 79 R CA -0.952 55.032 56.100 -0.194 0.000 0.893 79 R CB 1.641 31.876 30.300 -0.109 0.000 1.233 79 R HN 0.771 nan 8.270 nan 0.000 0.464 80 Q N 1.072 120.809 119.800 -0.105 0.000 2.306 80 Q HA 0.716 5.055 4.340 -0.001 0.000 0.241 80 Q C -0.402 175.579 176.000 -0.030 0.000 0.948 80 Q CA 0.046 55.839 55.803 -0.017 0.000 0.886 80 Q CB 1.744 30.485 28.738 0.005 0.000 1.227 80 Q HN 0.932 nan 8.270 nan 0.000 0.457 85 Y N 0.310 120.555 120.300 -0.091 0.000 2.298 85 Y HA -0.122 4.427 4.550 -0.002 0.000 0.287 85 Y C 2.769 178.386 175.900 -0.472 0.000 1.164 85 Y CA 2.136 60.151 58.100 -0.142 0.000 1.229 85 Y CB 0.054 38.525 38.460 0.018 0.000 0.977 85 Y HN 0.621 nan 8.280 nan 0.000 0.538 86 E N -0.049 119.889 120.200 -0.437 0.000 2.153 86 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 86 E C 1.304 177.685 176.600 -0.365 0.000 0.988 86 E CA 1.568 57.543 56.400 -0.709 0.000 0.811 86 E CB -0.389 29.139 29.700 -0.286 0.000 0.746 86 E HN 0.514 nan 8.360 nan 0.000 0.466 87 D N -0.437 119.830 120.400 -0.221 0.000 2.312 87 D HA -0.088 4.551 4.640 -0.001 0.000 0.211 87 D C 1.566 177.791 176.300 -0.125 0.000 0.964 87 D CA 1.457 55.374 54.000 -0.139 0.000 0.877 87 D CB -0.143 40.594 40.800 -0.106 0.000 0.924 87 D HN 0.320 nan 8.370 nan 0.000 0.515 88 T N -1.933 112.528 114.554 -0.154 0.000 3.118 88 T HA 0.232 4.581 4.350 -0.001 0.000 0.260 88 T C 1.061 175.714 174.700 -0.079 0.000 1.139 88 T CA -0.042 61.991 62.100 -0.111 0.000 1.085 88 T CB -0.237 68.562 68.868 -0.115 0.000 0.934 88 T HN 0.090 nan 8.240 nan 0.000 0.518 89 A N 0.756 123.532 122.820 -0.074 0.000 2.587 89 A HA 0.456 4.775 4.320 -0.001 0.000 0.233 89 A C 1.784 179.365 177.584 -0.005 0.000 1.049 89 A CA 0.391 52.424 52.037 -0.007 0.000 0.754 89 A CB -1.179 17.829 19.000 0.013 0.000 0.977 89 A HN 1.588 nan 8.150 nan 0.000 0.509 90 G N 1.500 110.310 108.800 0.017 0.000 2.168 90 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.263 90 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.263 90 G C 0.512 175.426 174.900 0.022 0.000 0.977 90 G CA 0.547 45.661 45.100 0.024 0.000 0.659 90 G HN 1.257 nan 8.290 nan 0.000 0.533 91 S N 0.298 116.001 115.700 0.006 0.000 2.562 91 S HA 0.304 4.773 4.470 -0.001 0.000 0.281 91 S C 1.022 175.661 174.600 0.064 0.000 1.333 91 S CA 0.117 58.326 58.200 0.015 0.000 1.052 91 S CB 1.021 64.207 63.200 -0.023 0.000 0.884 91 S HN 0.331 nan 8.310 nan 0.000 0.506 92 D N 0.648 121.086 120.400 0.065 0.000 2.338 92 D HA 0.121 4.760 4.640 -0.001 0.000 0.208 92 D C -0.190 176.170 176.300 0.099 0.000 0.997 92 D CA 0.853 54.901 54.000 0.080 0.000 0.880 92 D CB 0.538 41.371 40.800 0.055 0.000 0.980 92 D HN 0.211 nan 8.370 nan 0.000 0.509 93 V N 1.421 121.387 119.914 0.087 0.000 2.777 93 V HA 0.245 4.364 4.120 -0.001 0.000 0.306 93 V C -0.533 175.613 176.094 0.086 0.000 1.112 93 V CA -0.775 61.581 62.300 0.093 0.000 0.917 93 V CB 2.945 34.797 31.823 0.049 0.000 1.018 93 V HN -0.267 nan 8.190 nan 0.000 0.426 94 V N 5.082 125.076 119.914 0.134 0.000 2.409 94 V HA 0.511 4.630 4.120 -0.001 0.000 0.291 94 V C -0.355 175.785 176.094 0.077 0.000 1.020 94 V CA -0.613 61.744 62.300 0.095 0.000 0.848 94 V CB 2.102 34.000 31.823 0.124 0.000 0.990 94 V HN 0.619 nan 8.190 nan 0.000 0.430 95 V N 6.733 126.658 119.914 0.018 0.000 2.347 95 V HA 0.476 4.595 4.120 -0.001 0.000 0.280 95 V C -0.254 175.831 176.094 -0.016 0.000 1.021 95 V CA -0.414 61.880 62.300 -0.011 0.000 0.847 95 V CB 1.397 33.182 31.823 -0.063 0.000 0.990 95 V HN 0.666 nan 8.190 nan 0.000 0.444 96 I N 4.697 125.275 120.570 0.014 0.000 2.321 96 I HA 0.372 4.541 4.170 -0.001 0.000 0.291 96 I C 1.112 177.229 176.117 0.000 0.000 0.998 96 I CA 0.323 61.637 61.300 0.022 0.000 1.227 96 I CB 1.860 39.901 38.000 0.069 0.000 1.368 96 I HN 0.778 nan 8.210 nan 0.000 0.466 97 T N 1.891 116.430 114.554 -0.025 0.000 3.043 97 T HA 0.510 4.859 4.350 -0.001 0.000 0.272 97 T C 0.674 175.366 174.700 -0.014 0.000 0.990 97 T CA -0.096 61.985 62.100 -0.032 0.000 0.897 97 T CB 0.166 68.987 68.868 -0.078 0.000 1.111 97 T HN 0.489 nan 8.240 nan 0.000 0.529 98 A N 0.592 123.413 122.820 0.002 0.000 2.386 98 A HA 0.728 5.047 4.320 -0.001 0.000 0.246 98 A C 0.924 178.524 177.584 0.028 0.000 1.089 98 A CA 0.302 52.348 52.037 0.015 0.000 0.790 98 A CB -0.595 18.427 19.000 0.037 0.000 1.042 98 A HN 1.616 nan 8.150 nan 0.000 0.497 99 G N -0.865 107.951 108.800 0.026 0.000 2.307 99 G HA2 0.435 4.394 3.960 -0.001 0.000 0.348 99 G HA3 0.435 4.394 3.960 -0.001 0.000 0.348 99 G C -0.649 174.262 174.900 0.018 0.000 1.603 99 G CA -0.418 44.700 45.100 0.029 0.000 0.961 99 G HN 1.575 nan 8.290 nan 0.000 0.686 100 I N -0.143 120.437 120.570 0.018 0.000 2.395 100 I HA 0.552 4.722 4.170 -0.001 0.000 0.289 100 I C -2.175 173.947 176.117 0.008 0.000 1.023 100 I CA -2.062 59.244 61.300 0.010 0.000 1.350 100 I CB 1.019 39.024 38.000 0.009 0.000 1.409 100 I HN 0.143 nan 8.210 nan 0.000 0.507 101 P HA 0.163 nan 4.420 nan 0.000 0.272 101 P C -0.574 176.725 177.300 -0.001 0.000 1.230 101 P CA -0.473 62.627 63.100 0.000 0.000 0.788 101 P CB 0.509 32.206 31.700 -0.005 0.000 0.949 102 R N 2.130 122.629 120.500 -0.002 0.000 2.442 102 R HA 0.095 4.434 4.340 -0.001 0.000 0.291 102 R C 0.096 176.392 176.300 -0.006 0.000 1.069 102 R CA 0.166 56.263 56.100 -0.004 0.000 1.022 102 R CB 0.239 30.535 30.300 -0.006 0.000 0.976 102 R HN 0.502 nan 8.270 nan 0.000 0.443 106 G N 1.292 110.087 108.800 -0.009 0.000 2.213 106 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.236 106 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.236 106 G C 0.127 175.022 174.900 -0.009 0.000 0.991 106 G CA 0.438 45.533 45.100 -0.009 0.000 0.629 106 G HN 0.908 nan 8.290 nan 0.000 0.517 107 Q N 1.583 121.378 119.800 -0.009 0.000 2.288 107 Q HA 0.532 4.871 4.340 -0.001 0.000 0.258 107 Q C 0.683 176.676 176.000 -0.011 0.000 0.957 107 Q CA 0.361 56.158 55.803 -0.010 0.000 0.919 107 Q CB 0.665 29.397 28.738 -0.009 0.000 1.185 107 Q HN 0.407 nan 8.270 nan 0.000 0.408 108 T N 2.377 116.923 114.554 -0.012 0.000 2.910 108 T HA 0.203 4.552 4.350 -0.001 0.000 0.293 108 T C 1.043 175.736 174.700 -0.012 0.000 1.015 108 T CA -0.319 61.773 62.100 -0.013 0.000 1.094 108 T CB 0.870 69.730 68.868 -0.013 0.000 0.968 108 T HN 0.817 nan 8.240 nan 0.000 0.521 109 R N 2.089 122.582 120.500 -0.013 0.000 2.105 109 R HA -0.088 4.251 4.340 -0.001 0.000 0.239 109 R C 2.035 178.331 176.300 -0.007 0.000 1.135 109 R CA 1.602 57.696 56.100 -0.009 0.000 0.967 109 R CB -0.587 29.706 30.300 -0.012 0.000 0.861 109 R HN 0.653 nan 8.270 nan 0.000 0.442 110 I N 0.856 121.421 120.570 -0.010 0.000 2.394 110 I HA -0.193 3.976 4.170 -0.001 0.000 0.251 110 I C 1.509 177.613 176.117 -0.021 0.000 1.136 110 I CA 1.457 62.750 61.300 -0.013 0.000 1.425 110 I CB -0.371 37.620 38.000 -0.015 0.000 1.079 110 I HN -0.002 nan 8.210 nan 0.000 0.425 111 D N 0.235 120.624 120.400 -0.019 0.000 2.091 111 D HA -0.142 4.498 4.640 -0.001 0.000 0.199 111 D C 2.078 178.366 176.300 -0.020 0.000 0.980 111 D CA 0.890 54.877 54.000 -0.021 0.000 0.831 111 D CB -0.272 40.517 40.800 -0.017 0.000 0.987 111 D HN 0.131 nan 8.370 nan 0.000 0.460 112 L N 0.677 121.893 121.223 -0.013 0.000 2.081 112 L HA -0.135 4.204 4.340 -0.001 0.000 0.212 112 L C 1.973 178.838 176.870 -0.007 0.000 1.080 112 L CA 1.688 56.524 54.840 -0.007 0.000 0.754 112 L CB -0.770 41.287 42.059 -0.002 0.000 0.893 112 L HN 0.027 nan 8.230 nan 0.000 0.433 113 A N -0.782 122.032 122.820 -0.010 0.000 1.902 113 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 113 A C 2.359 179.914 177.584 -0.049 0.000 1.181 113 A CA 1.504 53.533 52.037 -0.013 0.000 0.623 113 A CB -1.506 17.494 19.000 -0.002 0.000 0.818 113 A HN 0.509 nan 8.150 nan 0.000 0.443 114 G N -0.200 108.565 108.800 -0.059 0.000 2.418 114 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 114 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 114 G C 1.152 176.020 174.900 -0.054 0.000 1.158 114 G CA 1.156 46.208 45.100 -0.080 0.000 0.771 114 G HN 0.489 nan 8.290 nan 0.000 0.545 115 D N 0.902 121.284 120.400 -0.030 0.000 2.117 115 D HA -0.090 4.549 4.640 -0.001 0.000 0.197 115 D C 2.151 178.449 176.300 -0.004 0.000 0.987 115 D CA 0.756 54.747 54.000 -0.015 0.000 0.829 115 D CB -0.153 40.642 40.800 -0.008 0.000 0.961 115 D HN 0.182 nan 8.370 nan 0.000 0.460 116 N N 0.747 119.447 118.700 -0.001 0.000 2.354 116 N HA -0.010 4.729 4.740 -0.001 0.000 0.179 116 N C 1.833 177.362 175.510 0.031 0.000 1.021 116 N CA 0.633 53.696 53.050 0.020 0.000 0.887 116 N CB -0.019 38.486 38.487 0.030 0.000 0.974 116 N HN 0.062 nan 8.380 nan 0.000 0.437 117 A N 2.896 125.704 122.820 -0.020 0.000 1.869 117 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 117 A C -0.107 177.546 177.584 0.114 0.000 1.203 117 A CA 1.868 53.869 52.037 -0.059 0.000 0.638 117 A CB -1.704 17.073 19.000 -0.373 0.000 0.831 117 A HN 0.251 nan 8.150 nan 0.000 0.450 118 P HA -0.184 nan 4.420 nan 0.000 0.215 118 P C 1.594 178.943 177.300 0.082 0.000 1.157 118 P CA 1.508 64.660 63.100 0.087 0.000 0.874 118 P CB -0.284 31.441 31.700 0.041 0.000 0.790 119 I N -1.129 119.481 120.570 0.065 0.000 2.208 119 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 119 I C 2.710 178.876 176.117 0.081 0.000 1.097 119 I CA 1.435 62.772 61.300 0.061 0.000 1.363 119 I CB -0.652 37.380 38.000 0.053 0.000 1.051 119 I HN -0.118 nan 8.210 nan 0.000 0.413 120 M N 0.053 119.721 119.600 0.113 0.000 2.159 120 M HA -0.196 4.283 4.480 -0.001 0.000 0.263 120 M C 2.167 178.533 176.300 0.111 0.000 1.063 120 M CA 1.766 57.145 55.300 0.132 0.000 1.110 120 M CB -1.098 31.617 32.600 0.192 0.000 1.374 120 M HN 0.292 nan 8.290 nan 0.000 0.411 121 E N 0.104 120.371 120.200 0.112 0.000 2.072 121 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 121 E C 1.630 178.242 176.600 0.021 0.000 0.985 121 E CA 1.139 57.570 56.400 0.051 0.000 0.801 121 E CB -0.080 29.653 29.700 0.055 0.000 0.750 121 E HN 0.459 nan 8.360 nan 0.000 0.452 122 D N 0.973 121.385 120.400 0.019 0.000 2.092 122 D HA -0.160 4.479 4.640 -0.001 0.000 0.193 122 D C 2.050 178.311 176.300 -0.065 0.000 0.994 122 D CA 0.989 54.974 54.000 -0.026 0.000 0.828 122 D CB -0.340 40.453 40.800 -0.013 0.000 0.963 122 D HN 0.162 nan 8.370 nan 0.000 0.450 123 I N 0.585 121.154 120.570 -0.000 0.000 2.127 123 I HA -0.320 3.849 4.170 -0.001 0.000 0.241 123 I C 2.652 178.790 176.117 0.036 0.000 1.075 123 I CA 1.266 62.589 61.300 0.037 0.000 1.334 123 I CB -0.404 37.685 38.000 0.148 0.000 1.040 123 I HN 0.039 nan 8.210 nan 0.000 0.405 124 Q N 1.019 120.865 119.800 0.076 0.000 2.096 124 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 124 Q C 2.354 178.398 176.000 0.072 0.000 0.982 124 Q CA 2.735 58.610 55.803 0.120 0.000 0.850 124 Q CB -0.031 28.771 28.738 0.107 0.000 0.901 124 Q HN 0.636 nan 8.270 nan 0.000 0.422 125 S N -0.625 115.073 115.700 -0.004 0.000 2.368 125 S HA -0.111 4.358 4.470 -0.001 0.000 0.224 125 S C 2.070 176.614 174.600 -0.094 0.000 1.029 125 S CA 1.287 59.465 58.200 -0.036 0.000 0.988 125 S CB -0.444 62.723 63.200 -0.055 0.000 0.838 125 S HN 0.344 nan 8.310 nan 0.000 0.462 126 S N 2.358 117.931 115.700 -0.211 0.000 2.400 126 S HA 0.064 4.533 4.470 -0.001 0.000 0.232 126 S C 1.773 176.287 174.600 -0.143 0.000 1.025 126 S CA 1.393 59.359 58.200 -0.390 0.000 0.993 126 S CB -0.567 61.971 63.200 -1.102 0.000 0.808 126 S HN 0.458 nan 8.310 nan 0.000 0.478 127 L N 1.164 122.375 121.223 -0.019 0.000 2.068 127 L HA -0.024 4.315 4.340 -0.001 0.000 0.204 127 L C 2.030 178.889 176.870 -0.020 0.000 1.076 127 L CA 0.904 55.773 54.840 0.048 0.000 0.753 127 L CB -0.594 41.423 42.059 -0.071 0.000 0.910 127 L HN 0.149 nan 8.230 nan 0.000 0.439 128 D N 0.774 121.210 120.400 0.060 0.000 2.315 128 D HA -0.201 4.438 4.640 -0.001 0.000 0.211 128 D C 1.301 177.607 176.300 0.010 0.000 0.977 128 D CA 1.221 55.292 54.000 0.118 0.000 0.894 128 D CB 0.005 40.875 40.800 0.117 0.000 0.910 128 D HN 0.618 nan 8.370 nan 0.000 0.490 129 E N -0.592 119.551 120.200 -0.095 0.000 2.370 129 E HA 0.009 4.358 4.350 -0.001 0.000 0.194 129 E C 0.482 176.791 176.600 -0.485 0.000 1.057 129 E CA 0.083 56.334 56.400 -0.249 0.000 1.011 129 E CB 0.176 29.691 29.700 -0.309 0.000 1.132 129 E HN 0.279 nan 8.360 nan 0.000 0.450 130 H N -1.019 118.049 119.070 -0.004 0.000 3.935 130 H HA 0.268 4.824 4.556 -0.002 0.000 0.261 130 H C -0.039 175.278 175.328 -0.018 0.000 1.102 130 H CA -0.270 55.775 56.048 -0.006 0.000 1.176 130 H CB 0.722 30.484 29.762 0.001 0.000 1.434 130 H HN 0.094 nan 8.280 nan 0.000 0.778 131 N N 0.907 119.647 118.700 0.067 0.000 2.966 131 N HA 0.035 4.774 4.740 -0.001 0.000 0.314 131 N C -0.768 174.838 175.510 0.161 0.000 1.397 131 N CA -0.566 52.519 53.050 0.059 0.000 0.776 131 N CB 1.724 40.126 38.487 -0.141 0.000 1.576 131 N HN -0.030 nan 8.380 nan 0.000 0.592 132 D N 0.868 121.398 120.400 0.217 0.000 2.554 132 D HA -0.039 4.600 4.640 -0.001 0.000 0.251 132 D C -1.103 175.355 176.300 0.264 0.000 1.213 132 D CA 1.135 55.236 54.000 0.168 0.000 0.900 132 D CB -0.689 40.163 40.800 0.086 0.000 1.135 132 D HN 0.304 nan 8.370 nan 0.000 0.522 133 Y N 1.223 121.541 120.300 0.030 0.000 2.581 133 Y HA 0.519 5.069 4.550 -0.000 0.000 0.337 133 Y C -1.024 174.892 175.900 0.026 0.000 1.108 133 Y CA -1.465 56.653 58.100 0.030 0.000 1.033 133 Y CB 0.460 38.943 38.460 0.040 0.000 1.318 133 Y HN 0.116 nan 8.280 nan 0.000 0.459 134 I N 3.503 124.124 120.570 0.085 0.000 2.396 134 I HA 0.521 4.690 4.170 -0.001 0.000 0.292 134 I C -0.093 176.081 176.117 0.094 0.000 0.999 134 I CA -0.560 60.746 61.300 0.009 0.000 1.310 134 I CB 1.632 39.647 38.000 0.023 0.000 1.404 134 I HN 0.780 nan 8.210 nan 0.000 0.496 135 S N 6.954 122.676 115.700 0.036 0.000 2.532 135 S HA 0.697 5.166 4.470 -0.001 0.000 0.301 135 S C -0.762 173.869 174.600 0.053 0.000 1.083 135 S CA -0.847 57.414 58.200 0.102 0.000 1.025 135 S CB 2.069 65.341 63.200 0.121 0.000 1.056 135 S HN 0.597 nan 8.310 nan 0.000 0.494 136 L N 2.577 123.835 121.223 0.058 0.000 2.401 136 L HA 0.432 4.771 4.340 -0.001 0.000 0.263 136 L C -0.828 176.071 176.870 0.049 0.000 1.004 136 L CA -0.145 54.722 54.840 0.046 0.000 0.881 136 L CB 1.435 43.508 42.059 0.024 0.000 1.219 136 L HN 0.841 nan 8.230 nan 0.000 0.441 137 T N 0.617 115.212 114.554 0.067 0.000 2.845 137 T HA 0.243 4.592 4.350 -0.001 0.000 0.288 137 T C 1.082 175.845 174.700 0.104 0.000 0.980 137 T CA -0.161 61.982 62.100 0.071 0.000 1.071 137 T CB 1.488 70.400 68.868 0.074 0.000 0.941 137 T HN 0.705 nan 8.240 nan 0.000 0.487 138 T N -1.065 113.540 114.554 0.084 0.000 2.971 138 T HA 0.149 4.498 4.350 -0.001 0.000 0.252 138 T C 0.940 175.709 174.700 0.116 0.000 1.022 138 T CA -0.355 61.828 62.100 0.138 0.000 0.980 138 T CB 0.088 68.986 68.868 0.051 0.000 1.044 138 T HN 0.402 nan 8.240 nan 0.000 0.501 139 S N 2.962 118.709 115.700 0.079 0.000 2.599 139 S HA 0.111 4.580 4.470 -0.001 0.000 0.303 139 S C 0.027 174.681 174.600 0.091 0.000 1.267 139 S CA -0.110 58.134 58.200 0.074 0.000 1.055 139 S CB -0.100 63.140 63.200 0.066 0.000 0.790 139 S HN 0.577 nan 8.310 nan 0.000 0.500 140 N N 2.360 121.110 118.700 0.084 0.000 2.466 140 N HA 0.422 5.161 4.740 -0.001 0.000 0.294 140 N C -2.850 172.696 175.510 0.059 0.000 1.129 140 N CA -1.806 51.295 53.050 0.086 0.000 0.931 140 N CB 0.655 39.194 38.487 0.086 0.000 1.193 140 N HN 0.278 nan 8.380 nan 0.000 0.500 141 P HA -0.025 nan 4.420 nan 0.000 0.264 141 P C 0.654 178.005 177.300 0.085 0.000 1.229 141 P CA -0.004 63.136 63.100 0.066 0.000 0.780 141 P CB 0.439 32.167 31.700 0.046 0.000 0.808 142 V N 3.414 123.396 119.914 0.114 0.000 2.231 142 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 142 V C 1.966 178.097 176.094 0.061 0.000 1.054 142 V CA 2.165 64.522 62.300 0.095 0.000 1.015 142 V CB -0.967 30.911 31.823 0.092 0.000 0.638 142 V HN 0.492 nan 8.190 nan 0.000 0.444 143 D N -0.041 120.395 120.400 0.060 0.000 2.133 143 D HA -0.167 4.472 4.640 -0.001 0.000 0.195 143 D C 2.136 178.449 176.300 0.021 0.000 0.997 143 D CA 1.540 55.557 54.000 0.029 0.000 0.840 143 D CB -0.102 40.727 40.800 0.048 0.000 0.947 143 D HN 0.386 nan 8.370 nan 0.000 0.452 144 L N 0.008 121.267 121.223 0.059 0.000 2.102 144 L HA -0.101 4.238 4.340 -0.001 0.000 0.202 144 L C 2.371 179.317 176.870 0.126 0.000 1.076 144 L CA 0.169 55.069 54.840 0.099 0.000 0.761 144 L CB -0.193 41.953 42.059 0.145 0.000 0.921 144 L HN 0.013 nan 8.230 nan 0.000 0.444 145 L N 0.349 121.640 121.223 0.114 0.000 2.046 145 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 145 L C 2.281 179.240 176.870 0.148 0.000 1.077 145 L CA 1.784 56.709 54.840 0.141 0.000 0.747 145 L CB -1.431 40.692 42.059 0.106 0.000 0.896 145 L HN 0.362 nan 8.230 nan 0.000 0.432 146 N N -0.129 118.623 118.700 0.086 0.000 2.142 146 N HA -0.218 4.521 4.740 -0.001 0.000 0.186 146 N C 2.081 177.619 175.510 0.048 0.000 1.023 146 N CA 1.123 54.208 53.050 0.058 0.000 0.852 146 N CB -0.073 38.423 38.487 0.016 0.000 0.998 146 N HN 0.216 nan 8.380 nan 0.000 0.424 147 R N -1.137 119.358 120.500 -0.008 0.000 2.096 147 R HA -0.185 4.154 4.340 -0.001 0.000 0.235 147 R C 2.013 178.299 176.300 -0.023 0.000 1.127 147 R CA 1.480 57.531 56.100 -0.082 0.000 0.968 147 R CB -0.440 29.661 30.300 -0.332 0.000 0.861 147 R HN 0.411 nan 8.270 nan 0.000 0.440 148 H N 0.524 119.570 119.070 -0.039 0.000 2.321 148 H HA -0.047 4.508 4.556 -0.001 0.000 0.300 148 H C 1.903 177.281 175.328 0.082 0.000 1.087 148 H CA 1.997 58.118 56.048 0.123 0.000 1.319 148 H CB -0.220 29.682 29.762 0.233 0.000 1.379 148 H HN 0.155 nan 8.280 nan 0.000 0.501 149 L N -0.733 120.542 121.223 0.087 0.000 2.127 149 L HA -0.230 4.109 4.340 -0.001 0.000 0.211 149 L C 2.168 179.040 176.870 0.004 0.000 1.089 149 L CA 1.433 56.289 54.840 0.027 0.000 0.757 149 L CB -0.530 41.577 42.059 0.080 0.000 0.899 149 L HN 0.364 nan 8.230 nan 0.000 0.434 150 Y N 1.022 121.269 120.300 -0.089 0.000 2.153 150 Y HA -0.185 4.363 4.550 -0.002 0.000 0.289 150 Y C 2.600 178.439 175.900 -0.102 0.000 1.127 150 Y CA 1.382 59.420 58.100 -0.103 0.000 1.131 150 Y CB -0.170 38.221 38.460 -0.115 0.000 0.995 150 Y HN 0.102 nan 8.280 nan 0.000 0.505 151 E N 0.676 120.645 120.200 -0.386 0.000 2.038 151 E HA -0.211 4.138 4.350 -0.001 0.000 0.195 151 E C 2.375 178.779 176.600 -0.327 0.000 1.000 151 E CA 1.416 57.574 56.400 -0.403 0.000 0.803 151 E CB -1.047 28.604 29.700 -0.082 0.000 0.750 151 E HN 0.530 nan 8.360 nan 0.000 0.448 152 A N 1.604 124.240 122.820 -0.307 0.000 2.172 152 A HA 0.069 4.388 4.320 -0.001 0.000 0.216 152 A C 1.447 178.918 177.584 -0.188 0.000 1.154 152 A CA 1.239 53.116 52.037 -0.267 0.000 0.701 152 A CB -0.528 18.241 19.000 -0.384 0.000 0.789 152 A HN 0.218 nan 8.150 nan 0.000 0.465 153 G N -1.513 107.169 108.800 -0.198 0.000 2.613 153 G HA2 0.451 4.410 3.960 -0.001 0.000 0.303 153 G HA3 0.451 4.410 3.960 -0.001 0.000 0.303 153 G C -0.476 174.333 174.900 -0.151 0.000 1.312 153 G CA 0.030 45.049 45.100 -0.135 0.000 1.036 153 G HN 0.163 nan 8.290 nan 0.000 0.513 154 D N -1.417 118.926 120.400 -0.095 0.000 2.469 154 D HA 0.150 4.789 4.640 -0.001 0.000 0.213 154 D C 0.851 177.120 176.300 -0.053 0.000 1.135 154 D CA -0.196 53.757 54.000 -0.078 0.000 0.834 154 D CB 0.656 41.427 40.800 -0.048 0.000 1.009 154 D HN 0.122 nan 8.370 nan 0.000 0.507 155 R N 0.910 121.377 120.500 -0.054 0.000 2.582 155 R HA 0.446 4.785 4.340 -0.001 0.000 0.271 155 R C 0.147 176.486 176.300 0.065 0.000 1.078 155 R CA -0.262 55.812 56.100 -0.043 0.000 1.127 155 R CB 0.824 31.036 30.300 -0.145 0.000 1.038 155 R HN -0.017 nan 8.270 nan 0.000 0.500 156 S N 1.539 117.262 115.700 0.038 0.000 2.576 156 S HA -0.033 4.436 4.470 -0.001 0.000 0.272 156 S C 1.431 176.056 174.600 0.041 0.000 1.352 156 S CA -0.351 57.892 58.200 0.072 0.000 1.021 156 S CB 0.693 63.893 63.200 0.000 0.000 0.887 156 S HN 0.654 nan 8.310 nan 0.000 0.542 157 R N 1.607 122.053 120.500 -0.091 0.000 2.189 157 R HA -0.080 4.259 4.340 -0.001 0.000 0.223 157 R C 1.192 177.312 176.300 -0.301 0.000 1.092 157 R CA 1.296 57.086 56.100 -0.516 0.000 0.989 157 R CB -0.412 29.397 30.300 -0.818 0.000 0.876 157 R HN 0.679 nan 8.270 nan 0.000 0.457 158 E N 1.463 121.558 120.200 -0.174 0.000 2.418 158 E HA -0.174 4.176 4.350 -0.001 0.000 0.197 158 E C 1.175 177.710 176.600 -0.108 0.000 1.026 158 E CA 0.809 57.130 56.400 -0.131 0.000 0.862 158 E CB -0.083 29.563 29.700 -0.090 0.000 0.799 158 E HN 0.651 nan 8.360 nan 0.000 0.518 159 Q N 0.456 120.192 119.800 -0.107 0.000 2.378 159 Q HA 0.135 4.474 4.340 -0.001 0.000 0.216 159 Q C 0.182 176.118 176.000 -0.106 0.000 0.892 159 Q CA 0.147 55.889 55.803 -0.103 0.000 0.931 159 Q CB 1.277 29.939 28.738 -0.127 0.000 1.086 159 Q HN 0.039 nan 8.270 nan 0.000 0.528 160 V N 2.607 122.457 119.914 -0.107 0.000 2.270 160 V HA 0.299 4.418 4.120 -0.001 0.000 0.263 160 V C -0.169 175.870 176.094 -0.091 0.000 1.066 160 V CA -0.176 62.080 62.300 -0.074 0.000 0.857 160 V CB 0.045 31.860 31.823 -0.013 0.000 1.099 160 V HN 0.156 nan 8.190 nan 0.000 0.476 161 I N 3.142 123.676 120.570 -0.059 0.000 2.385 161 I HA 0.638 4.808 4.170 -0.001 0.000 0.294 161 I C 0.937 177.041 176.117 -0.021 0.000 0.988 161 I CA -0.213 61.052 61.300 -0.058 0.000 1.265 161 I CB 1.689 39.664 38.000 -0.040 0.000 1.388 161 I HN 0.594 nan 8.210 nan 0.000 0.480 162 G N 5.153 113.928 108.800 -0.042 0.000 2.368 162 G HA2 0.473 4.432 3.960 -0.001 0.000 0.320 162 G HA3 0.473 4.432 3.960 -0.001 0.000 0.320 162 G C -1.187 173.700 174.900 -0.020 0.000 1.158 162 G CA -0.359 44.732 45.100 -0.015 0.000 0.912 162 G HN 0.425 nan 8.290 nan 0.000 0.456 163 F N 2.968 122.853 119.950 -0.108 0.000 2.410 163 F HA 0.604 5.130 4.527 -0.002 0.000 0.348 163 F C 0.887 176.522 175.800 -0.274 0.000 1.106 163 F CA 0.915 58.827 58.000 -0.148 0.000 1.163 163 F CB 1.791 40.725 39.000 -0.110 0.000 1.129 163 F HN 0.635 nan 8.300 nan 0.000 0.516 164 G N 3.160 111.196 108.800 -1.272 0.000 4.309 164 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.201 164 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.201 164 G C 1.257 175.619 174.900 -0.896 0.000 1.024 164 G CA 0.257 44.550 45.100 -1.344 0.000 1.007 164 G HN 0.999 nan 8.290 nan 0.000 0.348 165 G N 0.852 109.334 108.800 -0.530 0.000 2.442 165 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.219 165 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.219 165 G C 1.751 176.494 174.900 -0.261 0.000 1.141 165 G CA 1.631 46.557 45.100 -0.291 0.000 0.763 165 G HN 0.363 nan 8.290 nan 0.000 0.554 166 R N 0.038 120.312 120.500 -0.377 0.000 2.091 166 R HA -0.041 4.299 4.340 -0.001 0.000 0.238 166 R C 2.486 178.744 176.300 -0.070 0.000 1.136 166 R CA 1.337 57.341 56.100 -0.159 0.000 0.959 166 R CB -0.875 29.400 30.300 -0.042 0.000 0.856 166 R HN 0.437 nan 8.270 nan 0.000 0.437 167 L N 1.347 122.424 121.223 -0.242 0.000 2.005 167 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 167 L C 1.553 178.459 176.870 0.060 0.000 1.072 167 L CA 2.051 56.901 54.840 0.018 0.000 0.744 167 L CB -0.828 41.252 42.059 0.035 0.000 0.895 167 L HN 0.054 nan 8.230 nan 0.000 0.433 168 D N -0.518 119.893 120.400 0.018 0.000 2.116 168 D HA -0.181 4.458 4.640 -0.001 0.000 0.193 168 D C 2.208 178.562 176.300 0.090 0.000 0.998 168 D CA 1.766 55.800 54.000 0.057 0.000 0.836 168 D CB -0.263 40.549 40.800 0.019 0.000 0.951 168 D HN 0.380 nan 8.370 nan 0.000 0.449 169 S N 0.447 116.197 115.700 0.084 0.000 2.399 169 S HA -0.092 4.377 4.470 -0.001 0.000 0.231 169 S C 2.085 176.808 174.600 0.206 0.000 1.022 169 S CA 0.977 59.286 58.200 0.181 0.000 0.983 169 S CB -0.123 63.159 63.200 0.138 0.000 0.803 169 S HN 0.388 nan 8.310 nan 0.000 0.480 170 A N 1.913 124.832 122.820 0.165 0.000 1.929 170 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 170 A C 2.160 179.869 177.584 0.207 0.000 1.176 170 A CA 0.880 53.019 52.037 0.170 0.000 0.628 170 A CB -0.326 18.770 19.000 0.160 0.000 0.816 170 A HN 0.372 nan 8.150 nan 0.000 0.444 171 R N -1.937 118.692 120.500 0.214 0.000 2.075 171 R HA -0.060 4.279 4.340 -0.001 0.000 0.232 171 R C 1.960 178.446 176.300 0.310 0.000 1.126 171 R CA 1.367 57.620 56.100 0.254 0.000 0.963 171 R CB -0.484 29.932 30.300 0.195 0.000 0.858 171 R HN 0.546 nan 8.270 nan 0.000 0.435 172 F N 2.149 122.142 119.950 0.072 0.000 2.171 172 F HA -0.110 4.416 4.527 -0.002 0.000 0.300 172 F C 2.097 177.922 175.800 0.041 0.000 1.090 172 F CA 1.371 59.380 58.000 0.016 0.000 1.293 172 F CB -0.131 38.836 39.000 -0.054 0.000 1.013 172 F HN -0.170 nan 8.300 nan 0.000 0.486 173 R N -1.593 118.943 120.500 0.060 0.000 2.090 173 R HA -0.197 4.142 4.340 -0.001 0.000 0.228 173 R C 2.153 178.478 176.300 0.041 0.000 1.110 173 R CA 1.480 57.551 56.100 -0.048 0.000 0.973 173 R CB -1.037 29.280 30.300 0.029 0.000 0.869 173 R HN 0.368 nan 8.270 nan 0.000 0.440 174 Y N 2.183 122.505 120.300 0.037 0.000 2.070 174 Y HA -0.288 4.261 4.550 -0.002 0.000 0.280 174 Y C 2.245 178.183 175.900 0.063 0.000 1.148 174 Y CA 1.696 59.829 58.100 0.055 0.000 1.125 174 Y CB -0.762 37.744 38.460 0.077 0.000 0.975 174 Y HN -0.106 nan 8.280 nan 0.000 0.492 175 V N -0.743 119.053 119.914 -0.197 0.000 2.287 175 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 175 V C 2.397 178.410 176.094 -0.134 0.000 1.053 175 V CA 2.182 64.334 62.300 -0.246 0.000 1.027 175 V CB -1.422 30.408 31.823 0.011 0.000 0.646 175 V HN 0.495 nan 8.190 nan 0.000 0.447 176 L N 1.775 122.962 121.223 -0.061 0.000 2.042 176 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 176 L C 3.012 179.994 176.870 0.188 0.000 1.076 176 L CA 2.222 57.115 54.840 0.089 0.000 0.749 176 L CB -0.717 41.265 42.059 -0.128 0.000 0.893 176 L HN 0.683 nan 8.230 nan 0.000 0.432 177 S N -1.441 114.268 115.700 0.015 0.000 2.447 177 S HA -0.121 4.348 4.470 -0.001 0.000 0.233 177 S C 1.732 176.341 174.600 0.016 0.000 1.006 177 S CA 0.617 58.841 58.200 0.041 0.000 0.957 177 S CB -0.174 63.039 63.200 0.021 0.000 0.773 177 S HN 0.377 nan 8.310 nan 0.000 0.507 178 E N 1.451 121.583 120.200 -0.114 0.000 2.046 178 E HA -0.036 4.313 4.350 -0.001 0.000 0.190 178 E C 2.111 178.682 176.600 -0.047 0.000 0.982 178 E CA 1.094 57.416 56.400 -0.130 0.000 0.800 178 E CB -0.481 29.055 29.700 -0.273 0.000 0.756 178 E HN 0.539 nan 8.360 nan 0.000 0.449 179 E N -0.046 120.136 120.200 -0.030 0.000 2.085 179 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 179 E C 1.388 177.865 176.600 -0.204 0.000 0.994 179 E CA 1.045 57.382 56.400 -0.106 0.000 0.801 179 E CB -0.174 29.467 29.700 -0.099 0.000 0.743 179 E HN 0.172 nan 8.360 nan 0.000 0.453 180 F N -0.132 119.818 119.950 -0.001 0.000 2.695 180 F HA 0.186 4.713 4.527 -0.001 0.000 0.303 180 F C 0.333 176.130 175.800 -0.005 0.000 1.091 180 F CA 0.179 58.184 58.000 0.007 0.000 1.300 180 F CB 0.241 39.248 39.000 0.013 0.000 1.071 180 F HN -0.157 nan 8.300 nan 0.000 0.578 181 D N 1.402 121.880 120.400 0.131 0.000 2.812 181 D HA -0.165 4.474 4.640 -0.001 0.000 0.237 181 D C -0.358 175.998 176.300 0.094 0.000 1.162 181 D CA 0.721 54.767 54.000 0.078 0.000 0.740 181 D CB -0.744 40.085 40.800 0.048 0.000 1.000 181 D HN 0.356 nan 8.370 nan 0.000 0.416 182 A N 1.329 124.208 122.820 0.098 0.000 2.454 182 A HA 0.772 5.091 4.320 -0.001 0.000 0.302 182 A C -2.691 174.918 177.584 0.042 0.000 1.079 182 A CA -1.458 50.617 52.037 0.063 0.000 0.731 182 A CB 1.557 20.587 19.000 0.051 0.000 1.299 182 A HN 0.103 nan 8.150 nan 0.000 0.413 183 P HA 0.050 nan 4.420 nan 0.000 0.262 183 P C 0.993 178.307 177.300 0.022 0.000 1.199 183 P CA 0.102 63.218 63.100 0.028 0.000 0.763 183 P CB 0.737 32.447 31.700 0.017 0.000 0.790 184 V N 3.791 123.731 119.914 0.044 0.000 2.794 184 V HA -0.256 3.863 4.120 -0.001 0.000 0.260 184 V C 1.590 177.696 176.094 0.020 0.000 1.103 184 V CA 1.949 64.276 62.300 0.045 0.000 1.125 184 V CB -0.652 31.231 31.823 0.101 0.000 0.702 184 V HN 0.545 nan 8.190 nan 0.000 0.494 185 Q N -0.684 119.125 119.800 0.014 0.000 2.403 185 Q HA 0.049 4.388 4.340 -0.001 0.000 0.203 185 Q C 0.846 176.841 176.000 -0.009 0.000 0.932 185 Q CA 0.346 56.152 55.803 0.004 0.000 0.945 185 Q CB 0.031 28.772 28.738 0.004 0.000 1.045 185 Q HN 0.621 nan 8.270 nan 0.000 0.511 186 N N -0.374 118.314 118.700 -0.019 0.000 2.184 186 N HA 0.082 4.822 4.740 -0.001 0.000 0.206 186 N C -0.566 174.901 175.510 -0.072 0.000 1.151 186 N CA 0.135 53.162 53.050 -0.038 0.000 0.878 186 N CB 1.371 39.838 38.487 -0.034 0.000 1.014 186 N HN -0.105 nan 8.380 nan 0.000 0.512 187 V N 1.037 120.907 119.914 -0.072 0.000 2.398 187 V HA 0.293 4.412 4.120 -0.001 0.000 0.286 187 V C 0.045 176.082 176.094 -0.094 0.000 1.026 187 V CA -0.711 61.516 62.300 -0.122 0.000 0.868 187 V CB 2.148 33.892 31.823 -0.132 0.000 0.982 187 V HN 0.019 nan 8.190 nan 0.000 0.443 188 E N 3.058 123.190 120.200 -0.113 0.000 2.149 188 E HA 0.628 4.977 4.350 -0.001 0.000 0.255 188 E C -0.157 176.390 176.600 -0.088 0.000 0.888 188 E CA -0.263 56.097 56.400 -0.067 0.000 0.742 188 E CB 1.394 31.059 29.700 -0.059 0.000 1.164 188 E HN 0.884 nan 8.360 nan 0.000 0.422 189 G N 2.037 110.800 108.800 -0.062 0.000 2.638 189 G HA2 0.572 4.531 3.960 -0.001 0.000 0.302 189 G HA3 0.572 4.531 3.960 -0.001 0.000 0.302 189 G C -0.900 174.130 174.900 0.216 0.000 1.365 189 G CA -0.322 44.747 45.100 -0.051 0.000 0.987 189 G HN 0.316 nan 8.290 nan 0.000 0.495 190 T N 1.116 115.894 114.554 0.373 0.000 2.933 190 T HA 0.565 4.914 4.350 -0.001 0.000 0.305 190 T C -0.667 174.146 174.700 0.188 0.000 1.092 190 T CA -0.316 61.980 62.100 0.327 0.000 1.008 190 T CB 1.586 70.717 68.868 0.438 0.000 1.102 190 T HN 0.419 nan 8.240 nan 0.000 0.469 191 I N 3.289 123.879 120.570 0.033 0.000 2.436 191 I HA 0.465 4.634 4.170 -0.001 0.000 0.289 191 I C -0.493 175.550 176.117 -0.123 0.000 1.010 191 I CA -0.772 60.437 61.300 -0.152 0.000 1.098 191 I CB 1.478 39.320 38.000 -0.263 0.000 1.266 191 I HN 0.355 nan 8.210 nan 0.000 0.434 192 L N 4.409 125.544 121.223 -0.147 0.000 2.585 192 L HA 0.872 5.212 4.340 -0.001 0.000 0.260 192 L C 0.974 177.741 176.870 -0.171 0.000 1.085 192 L CA -0.557 54.188 54.840 -0.157 0.000 0.913 192 L CB 0.910 42.857 42.059 -0.186 0.000 1.638 192 L HN 0.795 nan 8.230 nan 0.000 0.531 193 G N 0.233 108.949 108.800 -0.140 0.000 2.553 193 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.242 193 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.242 193 G C -0.438 174.407 174.900 -0.093 0.000 1.277 193 G CA -0.045 44.897 45.100 -0.263 0.000 0.910 193 G HN 0.780 nan 8.290 nan 0.000 0.576 194 E N 0.058 120.173 120.200 -0.142 0.000 2.373 194 E HA 0.266 4.615 4.350 -0.001 0.000 0.267 194 E C 0.053 176.639 176.600 -0.024 0.000 1.032 194 E CA -0.352 56.019 56.400 -0.049 0.000 0.889 194 E CB 0.339 29.992 29.700 -0.079 0.000 0.984 194 E HN 0.631 nan 8.360 nan 0.000 0.425 195 H N 3.518 122.539 119.070 -0.083 0.000 2.970 195 H HA 0.347 4.903 4.556 -0.001 0.000 0.226 195 H C -0.153 175.134 175.328 -0.069 0.000 1.909 195 H CA 0.806 56.799 56.048 -0.093 0.000 1.388 195 H CB -0.431 29.276 29.762 -0.093 0.000 1.773 195 H HN 0.619 nan 8.280 nan 0.000 0.559 196 G N 1.522 110.193 108.800 -0.216 0.000 2.435 196 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.228 196 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.228 196 G C 0.030 174.839 174.900 -0.150 0.000 1.198 196 G CA -0.122 44.852 45.100 -0.210 0.000 0.948 196 G HN 0.274 nan 8.290 nan 0.000 0.487 197 D N 0.753 121.084 120.400 -0.116 0.000 2.149 197 D HA 0.013 4.652 4.640 -0.001 0.000 0.198 197 D C 2.122 178.357 176.300 -0.109 0.000 0.990 197 D CA 1.590 55.531 54.000 -0.098 0.000 0.839 197 D CB -0.267 40.489 40.800 -0.073 0.000 0.948 197 D HN 0.586 nan 8.370 nan 0.000 0.460 198 A N 1.566 124.315 122.820 -0.118 0.000 2.916 198 A HA 0.084 4.403 4.320 -0.001 0.000 0.254 198 A C 0.463 177.932 177.584 -0.191 0.000 1.544 198 A CA -0.318 51.629 52.037 -0.149 0.000 1.224 198 A CB -0.989 17.919 19.000 -0.154 0.000 1.012 198 A HN 0.229 nan 8.150 nan 0.000 0.636 199 Q N -0.440 119.251 119.800 -0.182 0.000 2.235 199 Q HA 0.553 4.892 4.340 -0.001 0.000 0.250 199 Q C -1.174 174.677 176.000 -0.249 0.000 0.909 199 Q CA -0.653 55.025 55.803 -0.209 0.000 0.910 199 Q CB 1.667 30.288 28.738 -0.195 0.000 1.223 199 Q HN 0.049 nan 8.270 nan 0.000 0.432 200 V N 3.839 123.591 119.914 -0.270 0.000 2.240 200 V HA 0.269 4.388 4.120 -0.001 0.000 0.265 200 V C -2.253 173.660 176.094 -0.302 0.000 1.073 200 V CA -1.901 60.234 62.300 -0.275 0.000 0.857 200 V CB 0.525 32.195 31.823 -0.255 0.000 1.114 200 V HN 0.750 nan 8.190 nan 0.000 0.469 201 P HA 0.047 nan 4.420 nan 0.000 0.264 201 P C 0.157 177.191 177.300 -0.443 0.000 1.236 201 P CA 0.213 62.875 63.100 -0.729 0.000 0.811 201 P CB 0.473 31.527 31.700 -1.076 0.000 0.840 202 V N 5.436 125.233 119.914 -0.195 0.000 2.054 202 V HA -0.011 4.108 4.120 -0.001 0.000 0.243 202 V C 1.187 177.360 176.094 0.132 0.000 1.480 202 V CA 0.482 62.817 62.300 0.059 0.000 1.440 202 V CB -1.850 30.115 31.823 0.236 0.000 1.489 202 V HN 0.486 nan 8.190 nan 0.000 0.502 203 F N 2.126 122.182 119.950 0.176 0.000 2.216 203 F HA -0.191 4.335 4.527 -0.002 0.000 0.300 203 F C 2.692 178.662 175.800 0.284 0.000 1.085 203 F CA 1.729 59.882 58.000 0.255 0.000 1.326 203 F CB -0.417 38.703 39.000 0.199 0.000 1.027 203 F HN 0.576 nan 8.300 nan 0.000 0.497 204 S N -0.057 115.872 115.700 0.383 0.000 2.399 204 S HA -0.192 4.277 4.470 -0.001 0.000 0.231 204 S C 1.499 176.195 174.600 0.160 0.000 1.022 204 S CA 1.089 59.442 58.200 0.256 0.000 0.983 204 S CB -0.473 62.844 63.200 0.195 0.000 0.803 204 S HN 0.449 nan 8.310 nan 0.000 0.480 205 K N 1.026 121.496 120.400 0.118 0.000 2.440 205 K HA 0.349 4.669 4.320 -0.001 0.000 0.206 205 K C -0.682 175.927 176.600 0.014 0.000 1.025 205 K CA -0.198 56.084 56.287 -0.008 0.000 1.135 205 K CB 0.845 33.233 32.500 -0.186 0.000 0.856 205 K HN 0.190 nan 8.250 nan 0.000 0.502 206 V N 2.167 122.158 119.914 0.129 0.000 2.572 206 V HA 0.095 4.215 4.120 -0.001 0.000 0.291 206 V C 0.320 176.415 176.094 0.003 0.000 1.039 206 V CA 0.026 62.379 62.300 0.089 0.000 1.055 206 V CB 0.666 32.649 31.823 0.267 0.000 0.969 206 V HN 0.238 nan 8.190 nan 0.000 0.482 207 R N 3.515 123.964 120.500 -0.084 0.000 2.513 207 R HA 0.700 5.039 4.340 -0.001 0.000 0.301 207 R C -1.888 174.298 176.300 -0.191 0.000 0.968 207 R CA -0.471 55.556 56.100 -0.122 0.000 0.872 207 R CB 2.111 32.355 30.300 -0.093 0.000 1.177 207 R HN 0.532 nan 8.270 nan 0.000 0.444 208 V N 4.967 124.732 119.914 -0.248 0.000 2.483 208 V HA 0.191 4.310 4.120 -0.001 0.000 0.297 208 V C 0.172 176.163 176.094 -0.171 0.000 1.027 208 V CA -0.481 61.645 62.300 -0.290 0.000 0.855 208 V CB 1.672 33.141 31.823 -0.591 0.000 0.995 208 V HN 0.969 nan 8.190 nan 0.000 0.424 209 D N 2.097 122.430 120.400 -0.112 0.000 3.110 209 D HA -0.221 4.418 4.640 -0.001 0.000 0.175 209 D C 0.539 176.804 176.300 -0.058 0.000 1.727 209 D CA 2.498 56.458 54.000 -0.065 0.000 1.964 209 D CB -0.546 40.227 40.800 -0.046 0.000 1.348 209 D HN 0.818 nan 8.370 nan 0.000 0.416 210 T N -0.921 113.586 114.554 -0.078 0.000 3.092 210 T HA 0.017 4.366 4.350 -0.001 0.000 0.344 210 T C -2.041 172.602 174.700 -0.094 0.000 1.710 210 T CA -0.437 61.616 62.100 -0.079 0.000 0.985 210 T CB 0.499 69.318 68.868 -0.083 0.000 1.981 210 T HN -0.053 nan 8.240 nan 0.000 0.531 211 D N 3.005 123.358 120.400 -0.077 0.000 2.460 211 D HA 0.423 5.062 4.640 -0.001 0.000 0.268 211 D C -2.117 174.126 176.300 -0.095 0.000 1.153 211 D CA -1.018 52.940 54.000 -0.070 0.000 0.929 211 D CB 1.179 41.953 40.800 -0.044 0.000 1.015 211 D HN 0.142 nan 8.370 nan 0.000 0.502 220 F N 1.174 121.150 119.950 0.042 0.000 2.482 220 F HA 0.586 5.112 4.527 -0.002 0.000 0.331 220 F C 0.795 176.552 175.800 -0.071 0.000 1.115 220 F CA -0.863 57.122 58.000 -0.025 0.000 0.955 220 F CB 2.033 40.958 39.000 -0.123 0.000 1.136 220 F HN 0.463 nan 8.300 nan 0.000 0.452 221 S N 1.218 116.987 115.700 0.114 0.000 2.603 221 S HA 0.365 4.834 4.470 -0.001 0.000 0.268 221 S C 1.380 175.979 174.600 -0.002 0.000 1.317 221 S CA -0.215 58.005 58.200 0.034 0.000 1.012 221 S CB 1.357 64.566 63.200 0.015 0.000 0.926 221 S HN 0.896 nan 8.310 nan 0.000 0.539 222 G N 0.881 109.660 108.800 -0.036 0.000 2.475 222 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.220 222 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.220 222 G C 0.715 175.588 174.900 -0.044 0.000 1.125 222 G CA 1.187 46.250 45.100 -0.063 0.000 0.755 222 G HN 0.800 nan 8.290 nan 0.000 0.565 223 D N 0.073 120.458 120.400 -0.025 0.000 2.162 223 D HA 0.043 4.682 4.640 -0.001 0.000 0.203 223 D C 2.504 178.800 176.300 -0.007 0.000 0.967 223 D CA 0.729 54.721 54.000 -0.014 0.000 0.840 223 D CB -0.039 40.756 40.800 -0.008 0.000 0.972 223 D HN 0.452 nan 8.370 nan 0.000 0.482 224 E N 0.763 120.968 120.200 0.009 0.000 2.077 224 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 224 E C 1.831 178.408 176.600 -0.039 0.000 0.989 224 E CA 0.779 57.206 56.400 0.046 0.000 0.800 224 E CB -0.015 29.792 29.700 0.179 0.000 0.746 224 E HN 0.267 nan 8.360 nan 0.000 0.452 225 K N 0.971 121.262 120.400 -0.182 0.000 2.057 225 K HA -0.196 4.123 4.320 -0.001 0.000 0.207 225 K C 2.246 178.804 176.600 -0.069 0.000 1.049 225 K CA 1.237 57.275 56.287 -0.416 0.000 0.931 225 K CB -0.098 32.054 32.500 -0.580 0.000 0.714 225 K HN 0.152 nan 8.250 nan 0.000 0.440 226 E N 1.073 121.258 120.200 -0.024 0.000 2.077 226 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 226 E C 2.132 178.755 176.600 0.037 0.000 0.989 226 E CA 0.977 57.392 56.400 0.024 0.000 0.800 226 E CB 0.199 29.907 29.700 0.013 0.000 0.746 226 E HN 0.221 nan 8.360 nan 0.000 0.452 227 Q N 0.391 120.206 119.800 0.026 0.000 2.061 227 Q HA -0.177 4.163 4.340 -0.001 0.000 0.204 227 Q C 2.515 178.552 176.000 0.061 0.000 0.984 227 Q CA 1.342 57.165 55.803 0.033 0.000 0.846 227 Q CB -0.233 28.518 28.738 0.022 0.000 0.902 227 Q HN 0.429 nan 8.270 nan 0.000 0.421 228 L N 0.009 121.289 121.223 0.096 0.000 1.994 228 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 228 L C 2.416 179.391 176.870 0.176 0.000 1.071 228 L CA 0.723 55.665 54.840 0.170 0.000 0.745 228 L CB -0.616 41.623 42.059 0.299 0.000 0.892 228 L HN 0.190 nan 8.230 nan 0.000 0.431 229 L N 0.287 121.616 121.223 0.177 0.000 2.187 229 L HA -0.141 4.199 4.340 -0.001 0.000 0.213 229 L C 2.532 179.442 176.870 0.067 0.000 1.100 229 L CA 1.829 56.732 54.840 0.104 0.000 0.765 229 L CB -1.242 40.871 42.059 0.091 0.000 0.904 229 L HN 0.227 nan 8.230 nan 0.000 0.437 230 G N -1.254 107.586 108.800 0.067 0.000 2.394 230 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.214 230 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.214 230 G C 1.278 176.210 174.900 0.054 0.000 1.176 230 G CA 0.637 45.766 45.100 0.048 0.000 0.786 230 G HN 0.337 nan 8.290 nan 0.000 0.533 231 D N 0.296 120.735 120.400 0.066 0.000 2.144 231 D HA -0.050 4.589 4.640 -0.001 0.000 0.200 231 D C 2.443 178.798 176.300 0.092 0.000 0.978 231 D CA 0.192 54.233 54.000 0.069 0.000 0.833 231 D CB -0.124 40.710 40.800 0.057 0.000 0.961 231 D HN 0.252 nan 8.370 nan 0.000 0.470 232 L N 0.740 122.026 121.223 0.106 0.000 1.989 232 L HA -0.211 4.128 4.340 -0.001 0.000 0.211 232 L C 2.526 179.443 176.870 0.077 0.000 1.071 232 L CA 1.416 56.325 54.840 0.115 0.000 0.749 232 L CB -0.160 41.957 42.059 0.096 0.000 0.890 232 L HN -0.014 nan 8.230 nan 0.000 0.431 233 Q N -0.059 119.769 119.800 0.046 0.000 2.135 233 Q HA -0.300 4.039 4.340 -0.001 0.000 0.204 233 Q C 1.958 177.980 176.000 0.037 0.000 0.981 233 Q CA 2.182 58.000 55.803 0.026 0.000 0.856 233 Q CB -0.023 28.722 28.738 0.011 0.000 0.902 233 Q HN 0.629 nan 8.270 nan 0.000 0.425 234 E N -0.738 119.492 120.200 0.050 0.000 2.046 234 E HA -0.126 4.223 4.350 -0.001 0.000 0.190 234 E C 1.998 178.641 176.600 0.071 0.000 0.982 234 E CA 1.190 57.622 56.400 0.053 0.000 0.800 234 E CB -0.104 29.628 29.700 0.054 0.000 0.756 234 E HN 0.162 nan 8.360 nan 0.000 0.449 235 S N -0.406 115.356 115.700 0.104 0.000 2.399 235 S HA -0.129 4.340 4.470 -0.001 0.000 0.231 235 S C 1.941 176.605 174.600 0.106 0.000 1.022 235 S CA 1.159 59.445 58.200 0.143 0.000 0.983 235 S CB -0.273 63.071 63.200 0.240 0.000 0.803 235 S HN 0.441 nan 8.310 nan 0.000 0.480 236 A N 0.752 123.624 122.820 0.086 0.000 1.898 236 A HA -0.011 4.308 4.320 -0.001 0.000 0.216 236 A C 2.106 179.712 177.584 0.037 0.000 1.181 236 A CA 1.711 53.783 52.037 0.058 0.000 0.620 236 A CB -0.618 18.403 19.000 0.035 0.000 0.819 236 A HN 0.552 nan 8.150 nan 0.000 0.442 237 M N 0.179 119.799 119.600 0.034 0.000 2.175 237 M HA -0.093 4.386 4.480 -0.001 0.000 0.264 237 M C 1.188 177.502 176.300 0.024 0.000 1.063 237 M CA 1.369 56.682 55.300 0.022 0.000 1.119 237 M CB -0.552 32.060 32.600 0.020 0.000 1.377 237 M HN 0.376 nan 8.290 nan 0.000 0.415 238 D N -0.788 119.635 120.400 0.038 0.000 2.149 238 D HA -0.145 4.495 4.640 -0.001 0.000 0.198 238 D C 2.057 178.371 176.300 0.022 0.000 0.990 238 D CA 1.421 55.443 54.000 0.036 0.000 0.839 238 D CB -0.265 40.567 40.800 0.053 0.000 0.948 238 D HN 0.245 nan 8.370 nan 0.000 0.460 239 V N 1.075 121.002 119.914 0.021 0.000 2.302 239 V HA -0.140 3.979 4.120 -0.001 0.000 0.243 239 V C 2.553 178.640 176.094 -0.012 0.000 1.036 239 V CA 0.908 63.209 62.300 0.002 0.000 1.020 239 V CB -0.344 31.484 31.823 0.008 0.000 0.657 239 V HN 0.125 nan 8.190 nan 0.000 0.453 240 I N -0.108 120.460 120.570 -0.004 0.000 2.315 240 I HA -0.191 3.978 4.170 -0.001 0.000 0.248 240 I C 2.460 178.570 176.117 -0.012 0.000 1.117 240 I CA 1.546 62.840 61.300 -0.011 0.000 1.404 240 I CB -0.185 37.810 38.000 -0.008 0.000 1.071 240 I HN 0.346 nan 8.210 nan 0.000 0.419 241 E N 0.949 121.146 120.200 -0.005 0.000 2.052 241 E HA 0.003 4.352 4.350 -0.001 0.000 0.192 241 E C 2.292 178.890 176.600 -0.004 0.000 0.958 241 E CA 0.632 57.030 56.400 -0.004 0.000 0.835 241 E CB 0.046 29.747 29.700 0.002 0.000 0.811 241 E HN 0.134 nan 8.360 nan 0.000 0.462 242 R N 0.456 120.957 120.500 0.002 0.000 2.096 242 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 242 R C 2.354 178.652 176.300 -0.003 0.000 1.127 242 R CA 1.489 57.591 56.100 0.004 0.000 0.968 242 R CB -0.142 30.166 30.300 0.013 0.000 0.861 242 R HN 0.023 nan 8.270 nan 0.000 0.440 243 K N -0.826 119.568 120.400 -0.010 0.000 2.128 243 K HA -0.040 4.279 4.320 -0.001 0.000 0.202 243 K C 1.044 177.621 176.600 -0.037 0.000 1.050 243 K CA 1.299 57.571 56.287 -0.025 0.000 0.966 243 K CB 0.378 32.853 32.500 -0.041 0.000 0.759 243 K HN 0.300 nan 8.250 nan 0.000 0.454 244 G N -0.306 108.473 108.800 -0.035 0.000 2.213 244 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.226 244 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.226 244 G C -0.074 174.795 174.900 -0.051 0.000 0.992 244 G CA 0.071 45.149 45.100 -0.037 0.000 0.632 244 G HN 0.727 nan 8.290 nan 0.000 0.511 245 A N -0.519 122.258 122.820 -0.071 0.000 2.555 245 A HA 0.839 5.159 4.320 -0.001 0.000 0.297 245 A C -0.113 177.402 177.584 -0.115 0.000 1.060 245 A CA 0.722 52.706 52.037 -0.088 0.000 0.710 245 A CB 0.652 19.585 19.000 -0.111 0.000 1.282 245 A HN 1.871 nan 8.150 nan 0.000 0.399 246 T N -0.763 113.742 114.554 -0.081 0.000 2.832 246 T HA 0.598 4.947 4.350 -0.001 0.000 0.296 246 T C 0.273 174.890 174.700 -0.139 0.000 0.968 246 T CA 0.593 62.651 62.100 -0.070 0.000 1.107 246 T CB 1.555 70.432 68.868 0.015 0.000 0.916 246 T HN 0.888 nan 8.240 nan 0.000 0.517 247 E N 1.734 121.796 120.200 -0.229 0.000 3.823 247 E HA 0.122 4.471 4.350 -0.001 0.000 0.225 247 E C 1.051 177.556 176.600 -0.158 0.000 1.257 247 E CA -0.416 55.773 56.400 -0.351 0.000 1.684 247 E CB -0.222 29.017 29.700 -0.769 0.000 1.550 247 E HN 0.771 nan 8.360 nan 0.000 0.709 248 W N 1.417 122.729 121.300 0.021 0.000 2.381 248 W HA 0.064 4.723 4.660 -0.002 0.000 0.301 248 W C 2.153 178.693 176.519 0.035 0.000 1.205 248 W CA 0.471 57.831 57.345 0.025 0.000 1.285 248 W CB -0.369 29.101 29.460 0.016 0.000 1.133 248 W HN 0.311 nan 8.180 nan 0.000 0.521 249 G N 1.455 110.408 108.800 0.255 0.000 2.514 249 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.217 249 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.217 249 G C -0.886 174.147 174.900 0.223 0.000 1.198 249 G CA 1.479 46.703 45.100 0.208 0.000 0.780 249 G HN 0.161 nan 8.290 nan 0.000 0.565 250 P HA 0.088 nan 4.420 nan 0.000 0.218 250 P C 2.174 179.388 177.300 -0.143 0.000 1.152 250 P CA 1.693 64.841 63.100 0.080 0.000 0.826 250 P CB -0.129 31.602 31.700 0.051 0.000 0.790 251 A N 0.446 123.262 122.820 -0.007 0.000 1.851 251 A HA -0.251 4.068 4.320 -0.001 0.000 0.216 251 A C 2.459 180.049 177.584 0.011 0.000 1.195 251 A CA 2.294 54.337 52.037 0.011 0.000 0.622 251 A CB -1.318 17.794 19.000 0.187 0.000 0.831 251 A HN -0.009 nan 8.150 nan 0.000 0.444 252 R N 0.059 120.614 120.500 0.092 0.000 2.120 252 R HA -0.041 4.298 4.340 -0.001 0.000 0.234 252 R C 2.076 178.438 176.300 0.103 0.000 1.123 252 R CA 1.791 57.937 56.100 0.078 0.000 0.975 252 R CB -1.291 29.064 30.300 0.091 0.000 0.866 252 R HN 0.436 nan 8.270 nan 0.000 0.446 253 G N -0.671 108.212 108.800 0.139 0.000 2.404 253 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.215 253 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.215 253 G C 1.416 176.395 174.900 0.132 0.000 1.174 253 G CA 0.834 46.109 45.100 0.293 0.000 0.780 253 G HN 0.221 nan 8.290 nan 0.000 0.537 254 V N 1.755 121.489 119.914 -0.299 0.000 2.287 254 V HA -0.165 3.954 4.120 -0.001 0.000 0.248 254 V C 3.353 179.391 176.094 -0.094 0.000 1.053 254 V CA 2.089 64.182 62.300 -0.344 0.000 1.027 254 V CB -1.020 30.522 31.823 -0.469 0.000 0.646 254 V HN 0.474 nan 8.190 nan 0.000 0.447 255 A N -0.815 121.973 122.820 -0.052 0.000 1.883 255 A HA -0.333 3.986 4.320 -0.001 0.000 0.217 255 A C 2.202 179.823 177.584 0.060 0.000 1.186 255 A CA 2.348 54.378 52.037 -0.013 0.000 0.624 255 A CB -1.080 17.907 19.000 -0.021 0.000 0.822 255 A HN 0.763 nan 8.150 nan 0.000 0.444 256 H N -0.968 118.096 119.070 -0.011 0.000 2.319 256 H HA -0.150 4.406 4.556 -0.001 0.000 0.297 256 H C 2.155 177.493 175.328 0.017 0.000 1.097 256 H CA 1.877 57.933 56.048 0.013 0.000 1.285 256 H CB -0.140 29.653 29.762 0.052 0.000 1.368 256 H HN 0.467 nan 8.280 nan 0.000 0.495 257 M N 0.022 119.617 119.600 -0.007 0.000 2.117 257 M HA -0.155 4.325 4.480 -0.001 0.000 0.262 257 M C 2.499 178.776 176.300 -0.039 0.000 1.065 257 M CA 1.007 56.262 55.300 -0.075 0.000 1.114 257 M CB 0.050 32.657 32.600 0.011 0.000 1.361 257 M HN 0.166 nan 8.290 nan 0.000 0.408 258 V N 0.301 120.202 119.914 -0.023 0.000 2.490 258 V HA -0.250 3.870 4.120 -0.001 0.000 0.250 258 V C 2.151 178.213 176.094 -0.052 0.000 1.061 258 V CA 1.943 64.224 62.300 -0.032 0.000 1.064 258 V CB -0.791 31.009 31.823 -0.038 0.000 0.670 258 V HN 0.525 nan 8.190 nan 0.000 0.461 259 E N 0.111 120.277 120.200 -0.057 0.000 2.158 259 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 259 E C 2.246 178.810 176.600 -0.060 0.000 0.982 259 E CA 0.941 57.264 56.400 -0.127 0.000 0.823 259 E CB -0.120 29.522 29.700 -0.097 0.000 0.766 259 E HN 0.573 nan 8.360 nan 0.000 0.468 260 A N 0.881 123.696 122.820 -0.008 0.000 1.969 260 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 260 A C 2.032 179.628 177.584 0.019 0.000 1.169 260 A CA 0.861 52.906 52.037 0.014 0.000 0.635 260 A CB -0.383 18.590 19.000 -0.046 0.000 0.810 260 A HN 0.262 nan 8.150 nan 0.000 0.445 261 I N -0.467 120.101 120.570 -0.003 0.000 2.141 261 I HA -0.212 3.958 4.170 -0.001 0.000 0.236 261 I C 2.370 178.506 176.117 0.031 0.000 1.071 261 I CA 1.086 62.391 61.300 0.009 0.000 1.345 261 I CB -0.447 37.552 38.000 -0.001 0.000 1.066 261 I HN 0.254 nan 8.210 nan 0.000 0.406 262 L N -0.086 121.145 121.223 0.013 0.000 2.081 262 L HA -0.281 4.058 4.340 -0.001 0.000 0.212 262 L C 2.174 179.137 176.870 0.155 0.000 1.080 262 L CA 1.704 56.569 54.840 0.041 0.000 0.754 262 L CB -0.849 41.196 42.059 -0.022 0.000 0.893 262 L HN 0.415 nan 8.230 nan 0.000 0.433 263 H N -1.383 117.699 119.070 0.020 0.000 2.539 263 H HA -0.044 4.511 4.556 -0.002 0.000 0.269 263 H C 0.099 175.437 175.328 0.018 0.000 0.980 263 H CA -0.208 55.852 56.048 0.020 0.000 1.152 263 H CB 0.319 30.096 29.762 0.025 0.000 1.407 263 H HN 0.222 nan 8.280 nan 0.000 0.564 264 D N 1.138 121.615 120.400 0.129 0.000 2.697 264 D HA -0.172 4.467 4.640 -0.001 0.000 0.235 264 D C 1.445 177.786 176.300 0.068 0.000 1.167 264 D CA 0.982 55.025 54.000 0.072 0.000 0.656 264 D CB -0.879 39.953 40.800 0.053 0.000 1.025 264 D HN 0.553 nan 8.370 nan 0.000 0.419 265 T N -2.135 112.467 114.554 0.081 0.000 3.043 265 T HA 0.256 4.605 4.350 -0.001 0.000 0.263 265 T C 1.894 176.625 174.700 0.052 0.000 1.094 265 T CA 1.000 63.144 62.100 0.074 0.000 1.127 265 T CB 0.032 68.959 68.868 0.098 0.000 0.905 265 T HN 1.289 nan 8.240 nan 0.000 0.490 266 G N 1.473 110.297 108.800 0.040 0.000 2.176 266 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.252 266 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.252 266 G C 0.058 174.981 174.900 0.039 0.000 1.024 266 G CA 0.172 45.291 45.100 0.032 0.000 0.755 266 G HN 0.859 nan 8.290 nan 0.000 0.507 267 R N -0.463 120.058 120.500 0.036 0.000 2.594 267 R HA 0.515 4.854 4.340 -0.001 0.000 0.272 267 R C 0.221 176.538 176.300 0.029 0.000 1.074 267 R CA -0.076 56.050 56.100 0.043 0.000 1.105 267 R CB 0.764 31.083 30.300 0.032 0.000 1.008 267 R HN 0.251 nan 8.270 nan 0.000 0.472 268 V N 6.557 126.509 119.914 0.063 0.000 2.311 268 V HA 0.369 4.488 4.120 -0.001 0.000 0.275 268 V C -0.191 175.939 176.094 0.060 0.000 1.022 268 V CA -0.465 61.876 62.300 0.068 0.000 0.830 268 V CB 0.623 32.541 31.823 0.159 0.000 1.012 268 V HN 0.583 nan 8.190 nan 0.000 0.452 269 L N 6.886 128.097 121.223 -0.019 0.000 2.333 269 L HA 0.649 4.988 4.340 -0.001 0.000 0.263 269 L C -2.455 174.358 176.870 -0.095 0.000 1.014 269 L CA -2.040 52.776 54.840 -0.039 0.000 0.820 269 L CB 3.498 45.494 42.059 -0.104 0.000 1.352 269 L HN 0.359 nan 8.230 nan 0.000 0.421 270 P HA 0.345 nan 4.420 nan 0.000 0.281 270 P C -1.423 175.766 177.300 -0.185 0.000 1.252 270 P CA -0.151 62.845 63.100 -0.174 0.000 0.778 270 P CB 1.719 33.328 31.700 -0.151 0.000 0.895 271 A N 2.276 124.981 122.820 -0.191 0.000 2.574 271 A HA 0.514 4.833 4.320 -0.001 0.000 0.297 271 A C -0.579 176.894 177.584 -0.184 0.000 1.062 271 A CA -0.649 51.279 52.037 -0.182 0.000 0.686 271 A CB 1.319 20.239 19.000 -0.135 0.000 1.285 271 A HN 0.384 nan 8.150 nan 0.000 0.403 272 S N 0.626 116.224 115.700 -0.169 0.000 2.439 272 S HA 0.574 5.044 4.470 -0.001 0.000 0.282 272 S C -0.081 174.409 174.600 -0.184 0.000 1.170 272 S CA 0.163 58.263 58.200 -0.167 0.000 1.054 272 S CB -0.603 62.528 63.200 -0.115 0.000 0.956 272 S HN 1.898 nan 8.310 nan 0.000 0.490 273 V N 2.520 122.285 119.914 -0.249 0.000 3.160 273 V HA 0.723 4.842 4.120 -0.001 0.000 0.310 273 V C -0.626 175.263 176.094 -0.343 0.000 1.181 273 V CA -1.495 60.638 62.300 -0.278 0.000 1.047 273 V CB 1.561 33.227 31.823 -0.261 0.000 1.068 273 V HN 0.650 nan 8.190 nan 0.000 0.441 274 K N 1.610 121.762 120.400 -0.414 0.000 2.379 274 K HA 0.516 4.835 4.320 -0.001 0.000 0.284 274 K C -0.905 175.503 176.600 -0.321 0.000 1.044 274 K CA -0.003 56.048 56.287 -0.393 0.000 0.974 274 K CB 0.165 32.308 32.500 -0.595 0.000 0.962 274 K HN 0.645 nan 8.250 nan 0.000 0.474 275 L N 3.993 125.051 121.223 -0.275 0.000 2.357 275 L HA 0.340 4.679 4.340 -0.001 0.000 0.273 275 L C 0.104 176.917 176.870 -0.095 0.000 1.080 275 L CA 0.484 55.203 54.840 -0.202 0.000 0.803 275 L CB 1.342 43.249 42.059 -0.253 0.000 1.174 275 L HN 0.747 nan 8.230 nan 0.000 0.443 276 E N 1.212 121.380 120.200 -0.054 0.000 4.230 276 E HA 0.439 4.788 4.350 -0.001 0.000 0.216 276 E C 0.511 177.111 176.600 -0.000 0.000 1.132 276 E CA 0.390 56.780 56.400 -0.016 0.000 1.404 276 E CB 0.573 30.260 29.700 -0.022 0.000 1.183 276 E HN 0.886 nan 8.360 nan 0.000 0.431 277 G N 0.929 109.742 108.800 0.021 0.000 2.428 277 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.199 277 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.199 277 G C 0.073 174.993 174.900 0.033 0.000 1.005 277 G CA -0.746 44.365 45.100 0.019 0.000 0.671 277 G HN 0.268 nan 8.290 nan 0.000 0.485 278 E N 0.119 120.352 120.200 0.056 0.000 2.480 278 E HA 0.468 4.817 4.350 -0.001 0.000 0.258 278 E C 0.641 177.447 176.600 0.344 0.000 0.984 278 E CA 0.225 56.694 56.400 0.114 0.000 0.930 278 E CB -0.271 29.531 29.700 0.169 0.000 0.936 278 E HN 0.512 nan 8.360 nan 0.000 0.466 279 F N 0.868 120.838 119.950 0.033 0.000 2.953 279 F HA -0.253 4.274 4.527 0.001 0.000 0.292 279 F C 1.068 176.783 175.800 -0.143 0.000 0.747 279 F CA 0.977 59.025 58.000 0.079 0.000 1.222 279 F CB -1.917 37.272 39.000 0.315 0.000 1.457 279 F HN 0.859 nan 8.300 nan 0.000 0.383 283 E N -0.272 120.048 120.200 0.199 0.000 2.439 283 E HA 0.326 4.675 4.350 -0.001 0.000 0.279 283 E C -1.086 175.570 176.600 0.094 0.000 1.077 283 E CA -0.703 55.755 56.400 0.097 0.000 0.849 283 E CB 2.210 31.951 29.700 0.067 0.000 1.408 283 E HN 0.459 nan 8.360 nan 0.000 0.457 284 D N -0.671 119.767 120.400 0.063 0.000 2.772 284 D HA -0.189 4.450 4.640 -0.001 0.000 0.233 284 D C -1.034 175.310 176.300 0.073 0.000 1.143 284 D CA 2.172 56.217 54.000 0.074 0.000 0.700 284 D CB -0.755 40.099 40.800 0.090 0.000 1.076 284 D HN 0.684 nan 8.370 nan 0.000 0.430 285 T N -1.760 112.812 114.554 0.030 0.000 2.731 285 T HA 0.822 5.171 4.350 -0.001 0.000 0.300 285 T C -2.046 172.590 174.700 -0.107 0.000 1.283 285 T CA 0.052 62.167 62.100 0.025 0.000 1.005 285 T CB 1.514 70.463 68.868 0.135 0.000 1.420 285 T HN 0.838 nan 8.240 nan 0.000 0.503 286 A N 2.123 124.878 122.820 -0.107 0.000 2.500 286 A HA 0.695 5.014 4.320 -0.001 0.000 0.288 286 A C -1.316 176.193 177.584 -0.125 0.000 1.045 286 A CA -0.694 51.189 52.037 -0.256 0.000 0.830 286 A CB 0.147 19.023 19.000 -0.205 0.000 1.337 286 A HN 1.091 nan 8.150 nan 0.000 0.400 287 F N 0.464 120.319 119.950 -0.158 0.000 2.869 287 F HA 0.876 5.403 4.527 -0.001 0.000 0.325 287 F C 0.519 176.196 175.800 -0.205 0.000 1.184 287 F CA -1.011 56.886 58.000 -0.171 0.000 0.951 287 F CB 0.485 39.368 39.000 -0.195 0.000 1.421 287 F HN 0.764 nan 8.300 nan 0.000 0.501 288 G N 0.640 109.512 108.800 0.121 0.000 2.365 288 G HA2 0.468 4.427 3.960 -0.001 0.000 0.249 288 G HA3 0.468 4.427 3.960 -0.001 0.000 0.249 288 G C -1.346 173.503 174.900 -0.086 0.000 1.288 288 G CA -0.207 44.863 45.100 -0.051 0.000 0.887 288 G HN 0.963 nan 8.290 nan 0.000 0.524 289 V N 4.492 124.268 119.914 -0.231 0.000 3.087 289 V HA 0.683 4.802 4.120 -0.001 0.000 0.306 289 V C -2.339 173.551 176.094 -0.340 0.000 1.187 289 V CA -2.163 59.937 62.300 -0.333 0.000 0.999 289 V CB 3.070 34.676 31.823 -0.362 0.000 1.049 289 V HN 0.665 nan 8.190 nan 0.000 0.431 290 P HA 0.183 nan 4.420 nan 0.000 0.270 290 P C -0.881 176.248 177.300 -0.285 0.000 1.242 290 P CA 0.411 63.173 63.100 -0.564 0.000 0.768 290 P CB 1.034 31.944 31.700 -1.317 0.000 0.820 291 V N 5.190 124.991 119.914 -0.188 0.000 2.715 291 V HA 0.433 4.552 4.120 -0.001 0.000 0.310 291 V C 0.633 176.688 176.094 -0.065 0.000 1.054 291 V CA -0.951 61.279 62.300 -0.116 0.000 0.928 291 V CB 2.348 34.099 31.823 -0.120 0.000 1.007 291 V HN 0.484 nan 8.190 nan 0.000 0.437 292 R N 4.005 124.481 120.500 -0.041 0.000 2.215 292 R HA 0.559 4.898 4.340 -0.001 0.000 0.336 292 R C -1.286 175.000 176.300 -0.023 0.000 0.996 292 R CA -0.510 55.583 56.100 -0.013 0.000 0.847 292 R CB 0.583 30.886 30.300 0.005 0.000 1.127 292 R HN 0.683 nan 8.270 nan 0.000 0.465 293 L N 4.466 125.675 121.223 -0.022 0.000 2.305 293 L HA 0.544 4.883 4.340 -0.001 0.000 0.281 293 L C 0.723 177.590 176.870 -0.005 0.000 1.085 293 L CA -0.173 54.652 54.840 -0.025 0.000 0.813 293 L CB 1.533 43.567 42.059 -0.042 0.000 1.157 293 L HN 0.920 nan 8.230 nan 0.000 0.436 294 G N 0.136 108.935 108.800 -0.003 0.000 2.782 294 G HA2 0.209 4.169 3.960 -0.001 0.000 0.304 294 G HA3 0.209 4.169 3.960 -0.001 0.000 0.304 294 G C 0.246 175.153 174.900 0.013 0.000 1.315 294 G CA 0.217 45.323 45.100 0.011 0.000 0.791 294 G HN 0.425 nan 8.290 nan 0.000 0.519 295 S N -0.529 115.183 115.700 0.020 0.000 2.383 295 S HA -0.123 4.346 4.470 -0.001 0.000 0.229 295 S C 1.462 176.070 174.600 0.014 0.000 1.030 295 S CA 1.771 59.984 58.200 0.023 0.000 1.002 295 S CB -0.362 62.853 63.200 0.026 0.000 0.829 295 S HN 0.453 nan 8.310 nan 0.000 0.467 296 N N 1.258 119.960 118.700 0.004 0.000 2.362 296 N HA 0.227 4.967 4.740 -0.001 0.000 0.211 296 N C 1.088 176.589 175.510 -0.017 0.000 1.170 296 N CA 0.723 53.771 53.050 -0.004 0.000 0.828 296 N CB 0.163 38.645 38.487 -0.009 0.000 1.034 296 N HN 0.565 nan 8.380 nan 0.000 0.475 297 G N 0.235 109.026 108.800 -0.014 0.000 2.650 297 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.264 297 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.264 297 G C -0.405 174.473 174.900 -0.037 0.000 1.263 297 G CA -0.170 44.914 45.100 -0.027 0.000 0.960 297 G HN 0.114 nan 8.290 nan 0.000 0.548 298 V N 2.634 122.515 119.914 -0.055 0.000 2.387 298 V HA 0.491 4.610 4.120 -0.001 0.000 0.260 298 V C 0.791 176.855 176.094 -0.050 0.000 1.054 298 V CA 0.527 62.789 62.300 -0.062 0.000 0.967 298 V CB 0.793 32.562 31.823 -0.091 0.000 1.036 298 V HN 0.670 nan 8.190 nan 0.000 0.481 302 I N 3.420 123.963 120.570 -0.046 0.000 2.307 302 I HA 0.236 4.405 4.170 -0.001 0.000 0.289 302 I C -0.114 175.982 176.117 -0.034 0.000 1.021 302 I CA -0.926 60.348 61.300 -0.044 0.000 1.224 302 I CB 1.408 39.392 38.000 -0.025 0.000 1.376 302 I HN 0.255 nan 8.210 nan 0.000 0.470 303 V N 6.936 126.823 119.914 -0.045 0.000 2.427 303 V HA 0.062 4.181 4.120 -0.001 0.000 0.268 303 V C 0.574 176.631 176.094 -0.062 0.000 1.046 303 V CA -0.442 61.849 62.300 -0.016 0.000 0.970 303 V CB 0.463 32.326 31.823 0.066 0.000 1.001 303 V HN 0.668 nan 8.190 nan 0.000 0.476 304 E N 5.503 125.637 120.200 -0.111 0.000 1.893 304 E HA 0.105 4.454 4.350 -0.001 0.000 0.269 304 E C -0.693 175.877 176.600 -0.049 0.000 1.129 304 E CA -0.356 55.803 56.400 -0.401 0.000 0.904 304 E CB 0.455 29.796 29.700 -0.600 0.000 1.077 304 E HN 0.567 nan 8.360 nan 0.000 0.407 305 W N 1.417 122.735 121.300 0.029 0.000 2.079 305 W HA 0.076 4.734 4.660 -0.003 0.000 0.354 305 W C 0.600 177.162 176.519 0.071 0.000 1.302 305 W CA -0.653 56.749 57.345 0.094 0.000 1.281 305 W CB 0.055 29.631 29.460 0.193 0.000 1.165 305 W HN 0.368 nan 8.180 nan 0.000 0.603 306 D N 1.415 121.991 120.400 0.293 0.000 2.412 306 D HA 0.369 5.008 4.640 -0.001 0.000 0.224 306 D C -0.608 175.822 176.300 0.216 0.000 1.093 306 D CA -0.128 53.985 54.000 0.188 0.000 0.850 306 D CB 0.191 41.051 40.800 0.100 0.000 1.046 306 D HN 0.072 nan 8.370 nan 0.000 0.507 307 L N 2.514 123.893 121.223 0.260 0.000 2.379 307 L HA 0.393 4.733 4.340 -0.001 0.000 0.269 307 L C 0.726 177.704 176.870 0.180 0.000 1.084 307 L CA -1.209 53.773 54.840 0.236 0.000 0.802 307 L CB 0.939 43.156 42.059 0.265 0.000 1.175 307 L HN 0.442 nan 8.230 nan 0.000 0.448 308 D N -0.755 119.748 120.400 0.171 0.000 2.393 308 D HA -0.015 4.625 4.640 -0.001 0.000 0.246 308 D C 0.394 176.795 176.300 0.168 0.000 1.275 308 D CA -0.427 53.668 54.000 0.158 0.000 0.979 308 D CB 0.532 41.434 40.800 0.169 0.000 1.101 308 D HN 0.397 nan 8.370 nan 0.000 0.505 309 D N -1.332 119.162 120.400 0.157 0.000 2.178 309 D HA -0.195 4.444 4.640 -0.001 0.000 0.201 309 D C 1.523 177.953 176.300 0.216 0.000 0.980 309 D CA 0.984 55.078 54.000 0.156 0.000 0.842 309 D CB -0.378 40.493 40.800 0.118 0.000 0.948 309 D HN 0.408 nan 8.370 nan 0.000 0.472 310 Y N 2.287 122.632 120.300 0.074 0.000 2.114 310 Y HA -0.177 4.372 4.550 -0.002 0.000 0.284 310 Y C 1.991 177.934 175.900 0.071 0.000 1.143 310 Y CA 1.407 59.547 58.100 0.066 0.000 1.135 310 Y CB -0.413 38.091 38.460 0.073 0.000 0.980 310 Y HN 0.037 nan 8.280 nan 0.000 0.499 311 E N -0.450 119.801 120.200 0.085 0.000 2.077 311 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 311 E C 2.154 178.770 176.600 0.027 0.000 0.989 311 E CA 1.099 57.481 56.400 -0.031 0.000 0.800 311 E CB -0.220 29.514 29.700 0.056 0.000 0.746 311 E HN 0.525 nan 8.360 nan 0.000 0.452 312 Q N 0.972 120.839 119.800 0.112 0.000 2.062 312 Q HA -0.218 4.121 4.340 -0.001 0.000 0.209 312 Q C 1.827 177.888 176.000 0.103 0.000 0.996 312 Q CA 1.510 57.396 55.803 0.139 0.000 0.859 312 Q CB -0.274 28.554 28.738 0.150 0.000 0.920 312 Q HN 0.343 nan 8.270 nan 0.000 0.415 313 D N 0.386 120.843 120.400 0.096 0.000 2.097 313 D HA -0.066 4.573 4.640 -0.001 0.000 0.197 313 D C 2.187 178.484 176.300 -0.005 0.000 0.984 313 D CA 0.567 54.610 54.000 0.072 0.000 0.826 313 D CB -0.253 40.614 40.800 0.111 0.000 0.973 313 D HN 0.166 nan 8.370 nan 0.000 0.460 314 L N 0.430 121.628 121.223 -0.041 0.000 2.081 314 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 314 L C 2.542 179.278 176.870 -0.224 0.000 1.080 314 L CA 0.924 55.683 54.840 -0.135 0.000 0.754 314 L CB -0.318 41.605 42.059 -0.227 0.000 0.893 314 L HN 0.105 nan 8.230 nan 0.000 0.433 315 M N -0.716 118.741 119.600 -0.238 0.000 2.200 315 M HA -0.128 4.351 4.480 -0.001 0.000 0.265 315 M C 2.309 178.295 176.300 -0.524 0.000 1.066 315 M CA 1.652 56.682 55.300 -0.450 0.000 1.127 315 M CB -0.017 32.388 32.600 -0.326 0.000 1.379 315 M HN 0.233 nan 8.290 nan 0.000 0.420 316 A N 0.575 123.259 122.820 -0.226 0.000 1.933 316 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 316 A C 1.683 179.161 177.584 -0.177 0.000 1.175 316 A CA 1.959 53.914 52.037 -0.137 0.000 0.628 316 A CB -0.858 18.194 19.000 0.087 0.000 0.814 316 A HN 0.563 nan 8.150 nan 0.000 0.444 317 D N 0.300 120.605 120.400 -0.157 0.000 2.092 317 D HA -0.124 4.515 4.640 -0.001 0.000 0.193 317 D C 2.278 178.465 176.300 -0.188 0.000 0.994 317 D CA 1.685 55.608 54.000 -0.129 0.000 0.828 317 D CB -0.440 40.298 40.800 -0.104 0.000 0.963 317 D HN 0.430 nan 8.370 nan 0.000 0.450 318 A N 1.338 123.970 122.820 -0.313 0.000 1.902 318 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 318 A C 2.361 179.741 177.584 -0.340 0.000 1.181 318 A CA 2.229 54.050 52.037 -0.359 0.000 0.623 318 A CB -0.670 18.005 19.000 -0.542 0.000 0.818 318 A HN 0.248 nan 8.150 nan 0.000 0.443 319 A N -0.295 122.229 122.820 -0.493 0.000 1.865 319 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 319 A C 2.055 179.628 177.584 -0.018 0.000 1.191 319 A CA 2.005 53.926 52.037 -0.193 0.000 0.623 319 A CB -0.590 18.174 19.000 -0.393 0.000 0.826 319 A HN 0.670 nan 8.150 nan 0.000 0.444 320 E N -0.320 119.853 120.200 -0.045 0.000 2.028 320 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 320 E C 2.121 178.729 176.600 0.012 0.000 0.988 320 E CA 1.370 57.778 56.400 0.013 0.000 0.799 320 E CB -0.169 29.537 29.700 0.011 0.000 0.755 320 E HN 0.587 nan 8.360 nan 0.000 0.447 321 K N 0.541 120.929 120.400 -0.021 0.000 2.044 321 K HA -0.205 4.115 4.320 -0.001 0.000 0.210 321 K C 2.142 178.753 176.600 0.019 0.000 1.049 321 K CA 1.765 58.045 56.287 -0.011 0.000 0.927 321 K CB -0.242 32.234 32.500 -0.040 0.000 0.713 321 K HN 0.215 nan 8.250 nan 0.000 0.443 322 L N 0.551 121.789 121.223 0.025 0.000 2.201 322 L HA -0.106 4.233 4.340 -0.001 0.000 0.212 322 L C 2.727 179.665 176.870 0.114 0.000 1.105 322 L CA 0.969 55.851 54.840 0.071 0.000 0.775 322 L CB -0.381 41.731 42.059 0.088 0.000 0.913 322 L HN 0.306 nan 8.230 nan 0.000 0.440 323 S N -0.281 115.482 115.700 0.105 0.000 2.357 323 S HA -0.169 4.300 4.470 -0.001 0.000 0.221 323 S C 1.644 176.324 174.600 0.134 0.000 1.031 323 S CA 1.308 59.586 58.200 0.130 0.000 0.982 323 S CB -0.093 63.174 63.200 0.111 0.000 0.853 323 S HN 0.393 nan 8.310 nan 0.000 0.458 324 D N 0.831 121.283 120.400 0.088 0.000 2.097 324 D HA -0.105 4.534 4.640 -0.001 0.000 0.197 324 D C 2.074 178.411 176.300 0.062 0.000 0.984 324 D CA 0.954 54.992 54.000 0.064 0.000 0.826 324 D CB -0.570 40.254 40.800 0.038 0.000 0.973 324 D HN 0.521 nan 8.370 nan 0.000 0.460 325 Q N -0.656 119.185 119.800 0.068 0.000 2.181 325 Q HA -0.221 4.118 4.340 -0.001 0.000 0.205 325 Q C 1.959 178.011 176.000 0.087 0.000 0.980 325 Q CA 1.100 56.939 55.803 0.060 0.000 0.862 325 Q CB -0.077 28.697 28.738 0.059 0.000 0.905 325 Q HN 0.315 nan 8.270 nan 0.000 0.429 326 Y N 1.124 121.434 120.300 0.017 0.000 2.263 326 Y HA -0.169 4.380 4.550 -0.001 0.000 0.292 326 Y C 1.542 177.453 175.900 0.018 0.000 1.130 326 Y CA 1.494 59.607 58.100 0.022 0.000 1.179 326 Y CB -0.051 38.437 38.460 0.047 0.000 0.998 326 Y HN 0.168 nan 8.280 nan 0.000 0.532 327 D N 0.278 120.631 120.400 -0.079 0.000 2.182 327 D HA -0.190 4.449 4.640 -0.001 0.000 0.201 327 D C 1.881 178.076 176.300 -0.175 0.000 0.986 327 D CA 1.424 55.340 54.000 -0.141 0.000 0.847 327 D CB -0.081 40.705 40.800 -0.024 0.000 0.942 327 D HN 0.460 nan 8.370 nan 0.000 0.467 328 K N 0.577 120.899 120.400 -0.130 0.000 2.097 328 K HA -0.041 4.278 4.320 -0.001 0.000 0.205 328 K C 2.155 178.663 176.600 -0.154 0.000 1.050 328 K CA 0.668 56.889 56.287 -0.109 0.000 0.938 328 K CB -0.106 32.355 32.500 -0.064 0.000 0.718 328 K HN 0.331 nan 8.250 nan 0.000 0.442 329 I N -1.678 118.755 120.570 -0.227 0.000 3.749 329 I HA 0.104 4.273 4.170 -0.001 0.000 0.314 329 I C 0.044 175.956 176.117 -0.342 0.000 1.267 329 I CA -0.372 60.774 61.300 -0.256 0.000 1.169 329 I CB -0.031 37.817 38.000 -0.255 0.000 1.009 329 I HN 0.025 nan 8.210 nan 0.000 0.444 330 S N 0.000 115.491 115.700 -0.348 0.000 2.498 330 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 330 S CA 0.000 58.026 58.200 -0.291 0.000 1.107 330 S CB 0.000 63.116 63.200 -0.140 0.000 0.593 330 S HN 0.000 nan 8.310 nan 0.000 0.517