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 2o56_1_B DATA FIRST_RESID 1 DATA SEQUENCE LMKITSVDII DVANDFXXXX XKWRPVVVKI NTDEGISGFG EVGLAYGVGA DATA SEQUENCE SAGIGMAKDL SAIIIGMDPM NNEAIWEKML KKTFWGQGGG GIFSAAMSGI DATA SEQUENCE DIALWDIKGK AWGVPLYKML GGKSREKIRT YASQLQFGWG DGSDKDMLTE DATA SEQUENCE PEQYAQAALT AVSEGYDAIK VDTVAMDRHG NWNQQNLNGP LTDKILRLGY DATA SEQUENCE DRMAAIRDAV GPDVDIIAEM HAFTDTTSAI QFGRMIEELG IFYYEEPVMP DATA SEQUENCE LNPAQMKQVA DKVNIPLAAG ERIYWRWGYR PFLENGSLSV IQPDICTCGG DATA SEQUENCE ITEVKKICDM AHVYDKTVQI HVCGGPISTA VALHMETAIP NFVIHELHRY DATA SEQUENCE ALLEPNTQTC KYNYLPKNGM YEVPELPGIG QELTEETMKK SPTITVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.873 176.870 0.005 0.000 1.165 1 L CA 0.000 54.847 54.840 0.012 0.000 0.813 1 L CB 0.000 42.067 42.059 0.013 0.000 0.961 2 M N 1.189 120.790 119.600 0.002 0.000 2.081 2 M HA 0.323 4.803 4.480 0.000 0.000 0.259 2 M C -0.056 176.237 176.300 -0.013 0.000 1.274 2 M CA 0.734 56.029 55.300 -0.008 0.000 1.103 2 M CB 0.423 33.012 32.600 -0.018 0.000 1.349 2 M HN 0.690 nan 8.290 nan 0.000 0.435 3 K N 0.712 121.101 120.400 -0.018 0.000 2.569 3 K HA 0.418 4.738 4.320 0.000 0.000 0.259 3 K C -1.670 174.915 176.600 -0.026 0.000 0.932 3 K CA -0.568 55.707 56.287 -0.020 0.000 0.833 3 K CB 1.821 34.312 32.500 -0.014 0.000 1.340 3 K HN 0.505 nan 8.250 nan 0.000 0.429 4 I N 2.672 123.224 120.570 -0.030 0.000 2.533 4 I HA -0.049 4.121 4.170 0.000 0.000 0.284 4 I C 1.560 177.659 176.117 -0.029 0.000 1.109 4 I CA 0.446 61.725 61.300 -0.035 0.000 1.412 4 I CB 0.949 38.926 38.000 -0.038 0.000 1.396 4 I HN 0.831 nan 8.210 nan 0.000 0.543 5 T N 0.350 114.885 114.554 -0.031 0.000 3.042 5 T HA 0.142 4.493 4.350 0.000 0.000 0.245 5 T C 0.593 175.275 174.700 -0.029 0.000 1.029 5 T CA 0.323 62.408 62.100 -0.026 0.000 1.120 5 T CB 0.232 69.087 68.868 -0.022 0.000 0.917 5 T HN 0.649 nan 8.240 nan 0.000 0.467 6 S N -0.318 115.360 115.700 -0.037 0.000 2.596 6 S HA 0.703 5.174 4.470 0.000 0.000 0.270 6 S C -1.727 172.841 174.600 -0.054 0.000 1.155 6 S CA -0.822 57.354 58.200 -0.040 0.000 0.827 6 S CB 2.064 65.242 63.200 -0.037 0.000 1.130 6 S HN 0.236 nan 8.310 nan 0.000 0.467 7 V N 1.856 121.738 119.914 -0.054 0.000 2.577 7 V HA 0.497 4.617 4.120 0.000 0.000 0.303 7 V C -1.335 174.720 176.094 -0.064 0.000 1.042 7 V CA -0.714 61.546 62.300 -0.068 0.000 0.872 7 V CB 1.851 33.637 31.823 -0.061 0.000 0.998 7 V HN 0.964 nan 8.190 nan 0.000 0.423 8 D N 4.443 124.795 120.400 -0.080 0.000 2.198 8 D HA 0.553 5.193 4.640 0.000 0.000 0.245 8 D C -0.674 175.592 176.300 -0.058 0.000 1.079 8 D CA -0.124 53.838 54.000 -0.063 0.000 0.854 8 D CB 2.717 43.478 40.800 -0.066 0.000 1.148 8 D HN 0.264 nan 8.370 nan 0.000 0.456 9 I N 2.722 123.268 120.570 -0.039 0.000 2.382 9 I HA 0.273 4.444 4.170 0.000 0.000 0.285 9 I C -0.012 176.094 176.117 -0.017 0.000 1.007 9 I CA -0.313 60.968 61.300 -0.032 0.000 1.142 9 I CB 1.214 39.191 38.000 -0.037 0.000 1.289 9 I HN 0.142 nan 8.210 nan 0.000 0.453 10 I N 4.916 125.484 120.570 -0.003 0.000 2.354 10 I HA 0.252 4.423 4.170 0.000 0.000 0.292 10 I C -0.320 175.805 176.117 0.013 0.000 0.989 10 I CA -0.547 60.762 61.300 0.015 0.000 1.188 10 I CB 1.471 39.498 38.000 0.045 0.000 1.342 10 I HN 0.436 nan 8.210 nan 0.000 0.457 11 D N 6.827 127.232 120.400 0.007 0.000 2.468 11 D HA 0.155 4.795 4.640 0.000 0.000 0.218 11 D C -0.361 175.950 176.300 0.019 0.000 1.155 11 D CA -0.266 53.734 54.000 -0.000 0.000 0.924 11 D CB 0.795 41.591 40.800 -0.007 0.000 1.029 11 D HN 0.080 nan 8.370 nan 0.000 0.515 12 V N 3.451 123.382 119.914 0.029 0.000 2.450 12 V HA 0.202 4.322 4.120 0.000 0.000 0.281 12 V C 1.010 177.148 176.094 0.072 0.000 1.019 12 V CA -0.531 61.805 62.300 0.061 0.000 1.062 12 V CB 0.125 32.001 31.823 0.088 0.000 0.979 12 V HN 0.665 nan 8.190 nan 0.000 0.477 13 A N 5.854 128.712 122.820 0.063 0.000 2.492 13 A HA 0.529 4.850 4.320 0.000 0.000 0.254 13 A C 0.346 177.974 177.584 0.073 0.000 1.091 13 A CA -0.155 51.917 52.037 0.060 0.000 0.768 13 A CB -0.274 18.748 19.000 0.038 0.000 1.028 13 A HN 1.124 nan 8.150 nan 0.000 0.498 14 N N 0.462 119.217 118.700 0.092 0.000 2.732 14 N HA 0.487 5.228 4.740 0.000 0.000 0.259 14 N C -0.795 174.725 175.510 0.016 0.000 1.402 14 N CA -0.805 52.291 53.050 0.077 0.000 0.829 14 N CB 1.087 39.710 38.487 0.227 0.000 1.495 14 N HN 0.147 nan 8.380 nan 0.000 0.511 15 D N -0.875 119.444 120.400 -0.135 0.000 2.360 15 D HA 0.191 4.832 4.640 0.000 0.000 0.210 15 D C -0.117 176.090 176.300 -0.155 0.000 1.047 15 D CA 0.160 54.062 54.000 -0.163 0.000 0.854 15 D CB -0.113 40.558 40.800 -0.215 0.000 0.936 15 D HN 0.265 nan 8.370 nan 0.000 0.514 23 W N 2.082 123.369 121.300 -0.022 0.000 2.587 23 W HA 0.429 5.089 4.660 0.000 0.000 0.324 23 W C -1.031 175.498 176.519 0.017 0.000 1.008 23 W CA -0.358 56.966 57.345 -0.035 0.000 1.265 23 W CB 1.097 30.511 29.460 -0.077 0.000 1.328 23 W HN 0.456 nan 8.180 nan 0.000 0.432 24 R N 6.206 126.416 120.500 -0.483 0.000 2.644 24 R HA 0.211 4.551 4.340 0.000 0.000 0.271 24 R C -2.415 173.641 176.300 -0.407 0.000 1.687 24 R CA -1.475 54.433 56.100 -0.319 0.000 1.655 24 R CB 1.457 31.654 30.300 -0.171 0.000 1.285 24 R HN 0.126 nan 8.270 nan 0.000 0.643 25 P HA 0.058 nan 4.420 nan 0.000 0.271 25 P C -0.393 176.842 177.300 -0.108 0.000 1.216 25 P CA -0.008 62.929 63.100 -0.271 0.000 0.771 25 P CB 1.521 33.157 31.700 -0.106 0.000 0.864 26 V N 4.160 124.028 119.914 -0.076 0.000 2.656 26 V HA 0.338 4.458 4.120 0.000 0.000 0.307 26 V C 0.160 176.262 176.094 0.014 0.000 1.051 26 V CA -0.731 61.549 62.300 -0.033 0.000 0.893 26 V CB 2.479 34.269 31.823 -0.056 0.000 0.999 26 V HN 0.277 nan 8.190 nan 0.000 0.426 27 V N 4.935 124.874 119.914 0.042 0.000 2.628 27 V HA 0.533 4.653 4.120 0.000 0.000 0.306 27 V C -0.434 175.685 176.094 0.041 0.000 1.045 27 V CA -0.632 61.718 62.300 0.084 0.000 0.905 27 V CB 2.384 34.305 31.823 0.164 0.000 0.997 27 V HN 0.602 nan 8.190 nan 0.000 0.436 28 V N 4.570 124.503 119.914 0.032 0.000 2.370 28 V HA 0.457 4.577 4.120 0.000 0.000 0.283 28 V C -0.042 175.991 176.094 -0.102 0.000 1.023 28 V CA -0.702 61.582 62.300 -0.026 0.000 0.857 28 V CB 1.469 33.284 31.823 -0.014 0.000 0.985 28 V HN 0.819 nan 8.190 nan 0.000 0.443 29 K N 5.720 126.005 120.400 -0.191 0.000 2.425 29 K HA 0.593 4.914 4.320 0.000 0.000 0.259 29 K C -1.130 175.309 176.600 -0.269 0.000 0.978 29 K CA -0.527 55.515 56.287 -0.408 0.000 0.883 29 K CB 1.039 33.215 32.500 -0.539 0.000 1.110 29 K HN 0.637 nan 8.250 nan 0.000 0.436 30 I N 4.343 124.770 120.570 -0.238 0.000 2.321 30 I HA 0.204 4.375 4.170 0.000 0.000 0.291 30 I C -0.289 175.748 176.117 -0.134 0.000 0.998 30 I CA -0.846 60.369 61.300 -0.142 0.000 1.227 30 I CB 1.225 39.169 38.000 -0.093 0.000 1.368 30 I HN 0.539 nan 8.210 nan 0.000 0.466 31 N N 4.614 123.253 118.700 -0.101 0.000 2.405 31 N HA 0.475 5.216 4.740 0.000 0.000 0.299 31 N C -0.369 175.110 175.510 -0.052 0.000 1.075 31 N CA -0.384 52.620 53.050 -0.077 0.000 0.884 31 N CB 2.272 40.719 38.487 -0.068 0.000 1.194 31 N HN 0.583 nan 8.380 nan 0.000 0.491 32 T N -2.933 111.597 114.554 -0.040 0.000 2.942 32 T HA 0.250 4.600 4.350 0.000 0.000 0.289 32 T C 0.762 175.450 174.700 -0.019 0.000 1.044 32 T CA -0.745 61.337 62.100 -0.030 0.000 1.023 32 T CB 1.413 70.263 68.868 -0.031 0.000 1.123 32 T HN 0.407 nan 8.240 nan 0.000 0.512 33 D N 0.173 120.564 120.400 -0.015 0.000 2.218 33 D HA -0.141 4.500 4.640 0.000 0.000 0.204 33 D C 1.238 177.536 176.300 -0.003 0.000 0.976 33 D CA 1.041 55.036 54.000 -0.009 0.000 0.853 33 D CB -0.360 40.435 40.800 -0.007 0.000 0.939 33 D HN 0.806 nan 8.370 nan 0.000 0.481 34 E N -0.342 119.857 120.200 -0.003 0.000 2.511 34 E HA 0.163 4.513 4.350 0.000 0.000 0.196 34 E C 1.139 177.743 176.600 0.007 0.000 1.066 34 E CA 0.376 56.778 56.400 0.004 0.000 0.871 34 E CB -0.077 29.626 29.700 0.006 0.000 0.863 34 E HN 0.520 nan 8.360 nan 0.000 0.520 35 G N 1.673 110.475 108.800 0.004 0.000 2.159 35 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 35 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 35 G C 0.242 175.153 174.900 0.017 0.000 0.977 35 G CA -0.008 45.099 45.100 0.010 0.000 0.652 35 G HN 0.225 nan 8.290 nan 0.000 0.531 36 I N 1.835 122.411 120.570 0.010 0.000 2.371 36 I HA 0.400 4.570 4.170 0.000 0.000 0.290 36 I C 0.459 176.576 176.117 -0.000 0.000 1.028 36 I CA -0.126 61.183 61.300 0.015 0.000 1.345 36 I CB 1.450 39.451 38.000 0.001 0.000 1.407 36 I HN 0.066 nan 8.210 nan 0.000 0.501 37 S N 3.738 119.451 115.700 0.021 0.000 2.501 37 S HA 0.705 5.175 4.470 0.000 0.000 0.301 37 S C 0.116 174.716 174.600 -0.000 0.000 1.096 37 S CA -0.695 57.484 58.200 -0.035 0.000 1.063 37 S CB 1.912 65.065 63.200 -0.079 0.000 1.042 37 S HN 0.795 nan 8.310 nan 0.000 0.494 38 G N 1.023 109.771 108.800 -0.087 0.000 2.420 38 G HA2 0.704 4.664 3.960 0.000 0.000 0.331 38 G HA3 0.704 4.664 3.960 0.000 0.000 0.331 38 G C -1.391 173.432 174.900 -0.128 0.000 1.168 38 G CA -0.545 44.559 45.100 0.006 0.000 0.936 38 G HN 0.507 nan 8.290 nan 0.000 0.479 39 F N 0.528 120.515 119.950 0.061 0.000 2.458 39 F HA 0.686 5.213 4.527 0.000 0.000 0.336 39 F C 0.827 176.676 175.800 0.082 0.000 1.114 39 F CA -0.240 57.802 58.000 0.071 0.000 0.987 39 F CB 2.744 41.796 39.000 0.087 0.000 1.130 39 F HN 0.688 nan 8.300 nan 0.000 0.458 40 G N 1.596 110.520 108.800 0.206 0.000 2.733 40 G HA2 0.589 4.549 3.960 0.000 0.000 0.288 40 G HA3 0.589 4.549 3.960 0.000 0.000 0.288 40 G C -2.090 172.905 174.900 0.158 0.000 1.373 40 G CA -0.639 44.566 45.100 0.175 0.000 0.895 40 G HN 0.546 nan 8.290 nan 0.000 0.479 41 E N -0.639 119.644 120.200 0.137 0.000 2.266 41 E HA 0.554 4.904 4.350 0.000 0.000 0.268 41 E C -1.207 175.441 176.600 0.080 0.000 0.879 41 E CA -0.675 55.791 56.400 0.111 0.000 0.762 41 E CB 2.458 32.235 29.700 0.128 0.000 1.199 41 E HN 0.225 nan 8.360 nan 0.000 0.422 42 V N 3.256 123.193 119.914 0.039 0.000 2.370 42 V HA 0.420 4.541 4.120 0.000 0.000 0.279 42 V C 0.682 176.767 176.094 -0.015 0.000 1.029 42 V CA -0.266 62.040 62.300 0.010 0.000 0.870 42 V CB 1.376 33.183 31.823 -0.027 0.000 0.984 42 V HN 0.821 nan 8.190 nan 0.000 0.451 43 G N 5.125 113.930 108.800 0.009 0.000 3.714 43 G HA2 0.490 4.451 3.960 0.000 0.000 0.276 43 G HA3 0.490 4.451 3.960 0.000 0.000 0.276 43 G C -0.029 174.818 174.900 -0.087 0.000 1.058 43 G CA -0.114 44.997 45.100 0.018 0.000 1.700 43 G HN 0.678 nan 8.290 nan 0.000 0.605 44 L N 0.829 121.934 121.223 -0.196 0.000 3.313 44 L HA 0.263 4.603 4.340 0.000 0.000 0.320 44 L C 1.782 178.399 176.870 -0.421 0.000 1.304 44 L CA -0.405 54.237 54.840 -0.331 0.000 0.920 44 L CB 1.008 42.934 42.059 -0.222 0.000 1.357 44 L HN 0.340 nan 8.230 nan 0.000 0.602 45 A N -0.062 122.469 122.820 -0.480 0.000 2.119 45 A HA 0.039 4.360 4.320 0.000 0.000 0.217 45 A C 0.668 177.991 177.584 -0.434 0.000 1.153 45 A CA 1.075 52.745 52.037 -0.612 0.000 0.692 45 A CB -0.298 18.036 19.000 -1.110 0.000 0.799 45 A HN 0.521 nan 8.150 nan 0.000 0.458 46 Y N -4.424 115.752 120.300 -0.206 0.000 2.693 46 Y HA 0.655 5.205 4.550 0.000 0.000 0.331 46 Y C 0.838 176.747 175.900 0.015 0.000 1.092 46 Y CA -1.355 56.729 58.100 -0.027 0.000 1.131 46 Y CB 0.145 38.664 38.460 0.099 0.000 1.318 46 Y HN 0.749 nan 8.280 nan 0.000 0.510 47 G N -0.175 108.738 108.800 0.188 0.000 2.598 47 G HA2 -0.111 3.849 3.960 0.000 0.000 0.244 47 G HA3 -0.111 3.849 3.960 0.000 0.000 0.244 47 G C -1.607 173.302 174.900 0.015 0.000 1.302 47 G CA -0.348 44.817 45.100 0.107 0.000 0.903 47 G HN 1.126 nan 8.290 nan 0.000 0.575 48 V N 0.837 120.750 119.914 -0.001 0.000 2.378 48 V HA 0.721 4.841 4.120 0.000 0.000 0.288 48 V C 1.083 177.151 176.094 -0.045 0.000 1.016 48 V CA 1.046 63.338 62.300 -0.013 0.000 0.840 48 V CB 0.536 32.366 31.823 0.012 0.000 0.994 48 V HN 2.560 nan 8.190 nan 0.000 0.431 49 G N 3.412 112.174 108.800 -0.064 0.000 3.578 49 G HA2 -0.009 3.951 3.960 0.000 0.000 0.220 49 G HA3 -0.009 3.951 3.960 0.000 0.000 0.220 49 G C 0.992 175.836 174.900 -0.094 0.000 0.933 49 G CA 0.563 45.616 45.100 -0.078 0.000 0.847 49 G HN 0.946 nan 8.290 nan 0.000 0.612 50 A N 0.996 123.752 122.820 -0.107 0.000 1.917 50 A HA 0.018 4.338 4.320 0.000 0.000 0.219 50 A C 2.530 180.062 177.584 -0.087 0.000 1.182 50 A CA 3.026 54.994 52.037 -0.115 0.000 0.633 50 A CB -0.725 18.199 19.000 -0.127 0.000 0.819 50 A HN 1.128 nan 8.150 nan 0.000 0.448 51 S N -0.879 114.780 115.700 -0.069 0.000 2.402 51 S HA 0.021 4.491 4.470 0.000 0.000 0.229 51 S C 2.095 176.659 174.600 -0.060 0.000 1.021 51 S CA 1.383 59.549 58.200 -0.056 0.000 0.974 51 S CB -0.414 62.760 63.200 -0.044 0.000 0.800 51 S HN 0.814 nan 8.310 nan 0.000 0.484 52 A N 0.670 123.450 122.820 -0.066 0.000 1.929 52 A HA 0.192 4.512 4.320 0.000 0.000 0.216 52 A C 2.279 179.815 177.584 -0.080 0.000 1.176 52 A CA 1.554 53.549 52.037 -0.069 0.000 0.628 52 A CB -1.409 17.549 19.000 -0.070 0.000 0.816 52 A HN 0.588 nan 8.150 nan 0.000 0.444 53 G N 0.113 108.861 108.800 -0.087 0.000 2.408 53 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 53 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 53 G C 1.508 176.356 174.900 -0.086 0.000 1.150 53 G CA 1.045 46.089 45.100 -0.094 0.000 0.776 53 G HN 0.458 nan 8.290 nan 0.000 0.542 54 I N 1.291 121.817 120.570 -0.073 0.000 2.118 54 I HA -0.155 4.016 4.170 0.000 0.000 0.241 54 I C 3.053 179.133 176.117 -0.062 0.000 1.070 54 I CA 1.339 62.602 61.300 -0.062 0.000 1.327 54 I CB -0.389 37.580 38.000 -0.051 0.000 1.034 54 I HN 0.248 nan 8.210 nan 0.000 0.405 55 G N -0.144 108.619 108.800 -0.062 0.000 2.422 55 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 55 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 55 G C 1.594 176.450 174.900 -0.072 0.000 1.140 55 G CA 0.517 45.582 45.100 -0.058 0.000 0.775 55 G HN 0.160 nan 8.290 nan 0.000 0.545 56 M N 1.586 121.128 119.600 -0.096 0.000 2.067 56 M HA 0.158 4.638 4.480 0.000 0.000 0.260 56 M C 2.747 178.950 176.300 -0.162 0.000 1.069 56 M CA 1.653 56.865 55.300 -0.147 0.000 1.117 56 M CB -0.553 31.935 32.600 -0.187 0.000 1.334 56 M HN 0.222 nan 8.290 nan 0.000 0.407 57 A N -0.345 122.398 122.820 -0.129 0.000 1.908 57 A HA -0.244 4.076 4.320 0.000 0.000 0.218 57 A C 2.248 179.780 177.584 -0.087 0.000 1.181 57 A CA 2.180 54.153 52.037 -0.108 0.000 0.627 57 A CB -0.892 18.061 19.000 -0.077 0.000 0.818 57 A HN 0.604 nan 8.150 nan 0.000 0.445 58 K N -0.531 119.826 120.400 -0.072 0.000 2.009 58 K HA -0.237 4.083 4.320 0.000 0.000 0.210 58 K C 1.378 177.947 176.600 -0.053 0.000 1.049 58 K CA 1.943 58.197 56.287 -0.055 0.000 0.929 58 K CB -0.291 32.183 32.500 -0.045 0.000 0.714 58 K HN 0.368 nan 8.250 nan 0.000 0.440 59 D N 0.747 121.113 120.400 -0.057 0.000 2.144 59 D HA -0.118 4.522 4.640 0.000 0.000 0.200 59 D C 2.029 178.300 176.300 -0.048 0.000 0.978 59 D CA 0.899 54.875 54.000 -0.039 0.000 0.833 59 D CB -0.083 40.704 40.800 -0.022 0.000 0.961 59 D HN 0.244 nan 8.370 nan 0.000 0.470 60 L N 0.511 121.677 121.223 -0.096 0.000 2.093 60 L HA -0.109 4.231 4.340 0.000 0.000 0.208 60 L C 2.416 179.243 176.870 -0.071 0.000 1.085 60 L CA 0.663 55.439 54.840 -0.107 0.000 0.755 60 L CB -0.220 41.724 42.059 -0.192 0.000 0.904 60 L HN -0.074 nan 8.230 nan 0.000 0.435 61 S N 0.146 115.806 115.700 -0.066 0.000 2.383 61 S HA -0.218 4.252 4.470 0.000 0.000 0.229 61 S C 2.223 176.800 174.600 -0.038 0.000 1.030 61 S CA 1.204 59.374 58.200 -0.051 0.000 1.002 61 S CB -0.333 62.837 63.200 -0.051 0.000 0.829 61 S HN 0.516 nan 8.310 nan 0.000 0.467 62 A N 1.882 124.683 122.820 -0.031 0.000 1.948 62 A HA -0.117 4.204 4.320 0.000 0.000 0.220 62 A C 2.094 179.667 177.584 -0.017 0.000 1.177 62 A CA 1.648 53.673 52.037 -0.021 0.000 0.636 62 A CB -0.830 18.162 19.000 -0.014 0.000 0.815 62 A HN 0.724 nan 8.150 nan 0.000 0.449 63 I N -2.244 118.315 120.570 -0.017 0.000 3.578 63 I HA 0.146 4.316 4.170 0.000 0.000 0.295 63 I C 1.648 177.755 176.117 -0.016 0.000 1.280 63 I CA 0.815 62.108 61.300 -0.012 0.000 1.347 63 I CB -0.026 37.972 38.000 -0.003 0.000 1.051 63 I HN 0.412 nan 8.210 nan 0.000 0.460 64 I N -1.136 119.420 120.570 -0.023 0.000 4.057 64 I HA 0.286 4.456 4.170 0.000 0.000 0.334 64 I C 0.496 176.599 176.117 -0.024 0.000 1.308 64 I CA -0.341 60.945 61.300 -0.024 0.000 1.125 64 I CB 0.082 38.065 38.000 -0.028 0.000 1.034 64 I HN -0.138 nan 8.210 nan 0.000 0.401 65 I N 3.855 124.411 120.570 -0.024 0.000 2.752 65 I HA 0.117 4.287 4.170 0.000 0.000 0.289 65 I C 1.544 177.650 176.117 -0.018 0.000 1.197 65 I CA 1.513 62.800 61.300 -0.023 0.000 1.432 65 I CB -0.422 37.566 38.000 -0.021 0.000 1.359 65 I HN 0.633 nan 8.210 nan 0.000 0.571 66 G N 5.654 114.443 108.800 -0.019 0.000 2.254 66 G HA2 -0.236 3.724 3.960 0.000 0.000 0.225 66 G HA3 -0.236 3.724 3.960 0.000 0.000 0.225 66 G C 0.401 175.292 174.900 -0.015 0.000 1.003 66 G CA -0.261 44.830 45.100 -0.015 0.000 0.622 66 G HN 0.468 nan 8.290 nan 0.000 0.507 67 M N 1.294 120.883 119.600 -0.018 0.000 2.255 67 M HA 0.332 4.812 4.480 0.000 0.000 0.336 67 M C 0.040 176.326 176.300 -0.023 0.000 1.135 67 M CA -0.479 54.811 55.300 -0.018 0.000 1.145 67 M CB 0.606 33.195 32.600 -0.017 0.000 1.473 67 M HN 0.137 nan 8.290 nan 0.000 0.462 68 D N 4.023 124.410 120.400 -0.021 0.000 2.363 68 D HA 0.066 4.706 4.640 0.000 0.000 0.263 68 D C -1.545 174.728 176.300 -0.045 0.000 1.258 68 D CA -1.615 52.368 54.000 -0.028 0.000 0.907 68 D CB 0.838 41.627 40.800 -0.018 0.000 1.107 68 D HN 0.259 nan 8.370 nan 0.000 0.495 69 P HA -0.116 nan 4.420 nan 0.000 0.230 69 P C 1.371 178.588 177.300 -0.139 0.000 1.158 69 P CA 0.528 63.575 63.100 -0.089 0.000 0.769 69 P CB 0.178 31.824 31.700 -0.091 0.000 0.807 70 M N -0.744 118.779 119.600 -0.127 0.000 2.394 70 M HA -0.006 4.474 4.480 0.000 0.000 0.264 70 M C 0.391 176.599 176.300 -0.154 0.000 1.073 70 M CA 0.925 56.126 55.300 -0.164 0.000 1.111 70 M CB -1.357 31.202 32.600 -0.068 0.000 1.401 70 M HN -0.062 nan 8.290 nan 0.000 0.448 71 N N 2.565 121.207 118.700 -0.097 0.000 3.245 71 N HA 0.036 4.776 4.740 0.000 0.000 0.296 71 N C 0.862 176.335 175.510 -0.062 0.000 1.254 71 N CA -0.031 52.981 53.050 -0.064 0.000 1.190 71 N CB -0.458 38.016 38.487 -0.022 0.000 1.460 71 N HN 0.413 nan 8.380 nan 0.000 0.538 72 N N 0.602 119.222 118.700 -0.133 0.000 2.223 72 N HA -0.174 4.566 4.740 0.000 0.000 0.185 72 N C 0.774 176.332 175.510 0.080 0.000 1.016 72 N CA 0.984 53.991 53.050 -0.072 0.000 0.863 72 N CB 0.179 38.506 38.487 -0.266 0.000 0.983 72 N HN 0.256 nan 8.380 nan 0.000 0.429 73 E N 1.273 121.505 120.200 0.053 0.000 2.047 73 E HA -0.043 4.307 4.350 0.000 0.000 0.191 73 E C 2.084 178.770 176.600 0.143 0.000 0.987 73 E CA 1.225 57.691 56.400 0.110 0.000 0.799 73 E CB -0.326 29.415 29.700 0.068 0.000 0.752 73 E HN 0.557 nan 8.360 nan 0.000 0.449 74 A N 1.004 123.876 122.820 0.087 0.000 1.930 74 A HA -0.103 4.217 4.320 0.000 0.000 0.217 74 A C 2.271 179.905 177.584 0.083 0.000 1.175 74 A CA 0.842 52.926 52.037 0.077 0.000 0.627 74 A CB -0.504 18.520 19.000 0.041 0.000 0.815 74 A HN 0.135 nan 8.150 nan 0.000 0.443 75 I N -2.855 117.764 120.570 0.082 0.000 2.233 75 I HA -0.234 3.936 4.170 0.000 0.000 0.243 75 I C 2.372 178.543 176.117 0.090 0.000 1.093 75 I CA 1.222 62.560 61.300 0.063 0.000 1.380 75 I CB -0.278 37.746 38.000 0.041 0.000 1.067 75 I HN 0.641 nan 8.210 nan 0.000 0.413 76 W N 1.954 123.258 121.300 0.007 0.000 2.335 76 W HA -0.296 4.365 4.660 0.000 0.000 0.311 76 W C 2.590 179.094 176.519 -0.026 0.000 1.213 76 W CA 2.110 59.456 57.345 0.001 0.000 1.274 76 W CB 0.005 29.478 29.460 0.021 0.000 1.148 76 W HN 0.072 nan 8.180 nan 0.000 0.498 77 E N 0.455 120.840 120.200 0.309 0.000 2.150 77 E HA -0.224 4.126 4.350 0.000 0.000 0.193 77 E C 2.043 178.651 176.600 0.014 0.000 0.985 77 E CA 1.619 58.132 56.400 0.188 0.000 0.814 77 E CB -0.300 29.520 29.700 0.199 0.000 0.752 77 E HN 0.214 nan 8.360 nan 0.000 0.466 78 K N -0.320 120.084 120.400 0.006 0.000 2.057 78 K HA -0.111 4.210 4.320 0.000 0.000 0.206 78 K C 1.995 178.560 176.600 -0.057 0.000 1.050 78 K CA 1.578 57.853 56.287 -0.019 0.000 0.935 78 K CB -0.071 32.426 32.500 -0.004 0.000 0.715 78 K HN 0.202 nan 8.250 nan 0.000 0.439 79 M N 0.523 120.051 119.600 -0.119 0.000 2.229 79 M HA -0.134 4.346 4.480 0.000 0.000 0.264 79 M C 2.108 178.340 176.300 -0.113 0.000 1.063 79 M CA 0.796 56.028 55.300 -0.113 0.000 1.114 79 M CB -0.177 32.285 32.600 -0.229 0.000 1.387 79 M HN 0.194 nan 8.290 nan 0.000 0.420 80 L N 0.655 121.672 121.223 -0.343 0.000 2.005 80 L HA -0.120 4.220 4.340 0.000 0.000 0.207 80 L C 2.129 178.862 176.870 -0.229 0.000 1.072 80 L CA 1.961 56.561 54.840 -0.399 0.000 0.744 80 L CB -0.314 41.455 42.059 -0.483 0.000 0.895 80 L HN 0.041 nan 8.230 nan 0.000 0.433 81 K N -0.893 119.419 120.400 -0.147 0.000 2.348 81 K HA 0.160 4.480 4.320 0.000 0.000 0.194 81 K C 1.226 177.777 176.600 -0.083 0.000 1.052 81 K CA 0.293 56.510 56.287 -0.117 0.000 1.004 81 K CB 0.349 32.810 32.500 -0.065 0.000 0.873 81 K HN 0.213 nan 8.250 nan 0.000 0.523 82 K N 0.784 121.158 120.400 -0.044 0.000 2.373 82 K HA 0.114 4.434 4.320 0.000 0.000 0.202 82 K C 1.105 177.719 176.600 0.023 0.000 1.025 82 K CA 0.380 56.661 56.287 -0.010 0.000 1.115 82 K CB 0.973 33.472 32.500 -0.002 0.000 0.858 82 K HN 0.158 nan 8.250 nan 0.000 0.525 83 T N -3.192 111.385 114.554 0.038 0.000 3.023 83 T HA 0.149 4.499 4.350 0.000 0.000 0.253 83 T C 1.089 175.840 174.700 0.084 0.000 1.038 83 T CA -0.307 61.871 62.100 0.130 0.000 0.962 83 T CB -0.246 68.822 68.868 0.333 0.000 1.018 83 T HN 0.114 nan 8.240 nan 0.000 0.521 84 F N 0.614 120.414 119.950 -0.251 0.000 2.551 84 F HA -0.381 4.146 4.527 0.000 0.000 0.704 84 F C 0.700 176.163 175.800 -0.562 0.000 0.486 84 F CA 1.922 59.614 58.000 -0.513 0.000 0.741 84 F CB -1.393 37.122 39.000 -0.809 0.000 1.617 84 F HN 0.306 nan 8.300 nan 0.000 0.268 85 W N 0.822 122.154 121.300 0.053 0.000 2.595 85 W HA 0.204 4.865 4.660 0.001 0.000 0.257 85 W C 2.340 178.456 176.519 -0.672 0.000 1.267 85 W CA 0.811 58.053 57.345 -0.171 0.000 1.300 85 W CB -1.077 28.403 29.460 0.033 0.000 1.120 85 W HN 0.415 nan 8.180 nan 0.000 0.618 86 G N 0.748 109.125 108.800 -0.706 0.000 2.469 86 G HA2 -0.304 3.656 3.960 0.000 0.000 0.219 86 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 86 G C 1.362 176.028 174.900 -0.389 0.000 1.150 86 G CA 0.868 45.430 45.100 -0.897 0.000 0.763 86 G HN 0.331 nan 8.290 nan 0.000 0.561 87 Q N -0.019 119.564 119.800 -0.362 0.000 2.488 87 Q HA 0.078 4.419 4.340 0.000 0.000 0.211 87 Q C 2.453 178.306 176.000 -0.246 0.000 0.967 87 Q CA 0.509 56.128 55.803 -0.307 0.000 0.926 87 Q CB 0.108 28.627 28.738 -0.365 0.000 0.992 87 Q HN 0.475 nan 8.270 nan 0.000 0.506 88 G N -0.182 108.490 108.800 -0.213 0.000 2.887 88 G HA2 0.360 4.321 3.960 0.000 0.000 0.211 88 G HA3 0.360 4.321 3.960 0.000 0.000 0.211 88 G C 0.584 175.396 174.900 -0.146 0.000 1.152 88 G CA 0.251 45.278 45.100 -0.123 0.000 0.769 88 G HN 0.463 nan 8.290 nan 0.000 0.541 89 G N -1.381 107.279 108.800 -0.234 0.000 2.828 89 G HA2 0.470 4.431 3.960 0.000 0.000 0.463 89 G HA3 0.470 4.431 3.960 0.000 0.000 0.463 89 G C 0.163 174.870 174.900 -0.322 0.000 1.394 89 G CA -0.122 44.721 45.100 -0.428 0.000 0.862 89 G HN 2.020 nan 8.290 nan 0.000 0.540 90 G N -2.314 106.244 108.800 -0.404 0.000 2.337 90 G HA2 0.593 4.554 3.960 0.000 0.000 0.310 90 G HA3 0.593 4.554 3.960 0.000 0.000 0.310 90 G C 0.881 175.496 174.900 -0.474 0.000 1.534 90 G CA 0.818 45.774 45.100 -0.239 0.000 0.982 90 G HN 2.142 nan 8.290 nan 0.000 0.672 91 G N -0.386 108.085 108.800 -0.548 0.000 2.394 91 G HA2 0.153 4.114 3.960 0.000 0.000 0.215 91 G HA3 0.153 4.114 3.960 0.000 0.000 0.215 91 G C 1.725 176.387 174.900 -0.397 0.000 1.165 91 G CA 1.692 46.249 45.100 -0.906 0.000 0.784 91 G HN 0.551 nan 8.290 nan 0.000 0.535 92 I N 0.477 120.932 120.570 -0.191 0.000 2.127 92 I HA -0.078 4.092 4.170 0.000 0.000 0.241 92 I C 2.395 178.473 176.117 -0.064 0.000 1.075 92 I CA 0.432 61.666 61.300 -0.109 0.000 1.334 92 I CB -1.465 36.493 38.000 -0.069 0.000 1.040 92 I HN 0.164 nan 8.210 nan 0.000 0.405 93 F N 1.255 121.129 119.950 -0.125 0.000 2.065 93 F HA -0.323 4.204 4.527 0.000 0.000 0.298 93 F C 3.034 178.843 175.800 0.015 0.000 1.112 93 F CA 2.322 60.301 58.000 -0.036 0.000 1.212 93 F CB -0.274 38.732 39.000 0.010 0.000 0.975 93 F HN 0.059 nan 8.300 nan 0.000 0.476 94 S N -0.346 115.475 115.700 0.202 0.000 2.383 94 S HA -0.146 4.324 4.470 0.000 0.000 0.227 94 S C 2.143 176.848 174.600 0.174 0.000 1.026 94 S CA 1.074 59.459 58.200 0.309 0.000 0.981 94 S CB -0.635 62.557 63.200 -0.012 0.000 0.818 94 S HN 0.451 nan 8.310 nan 0.000 0.472 95 A N 0.678 123.500 122.820 0.003 0.000 2.014 95 A HA 0.392 4.712 4.320 0.000 0.000 0.218 95 A C 2.320 179.908 177.584 0.007 0.000 1.163 95 A CA 1.477 53.524 52.037 0.016 0.000 0.652 95 A CB -0.943 18.028 19.000 -0.048 0.000 0.808 95 A HN 0.699 nan 8.150 nan 0.000 0.449 96 A N -0.714 122.071 122.820 -0.059 0.000 1.903 96 A HA 0.070 4.391 4.320 0.000 0.000 0.213 96 A C 2.170 179.704 177.584 -0.084 0.000 1.185 96 A CA 1.272 53.249 52.037 -0.099 0.000 0.628 96 A CB -0.475 18.411 19.000 -0.190 0.000 0.830 96 A HN 0.452 nan 8.150 nan 0.000 0.446 97 M N 0.035 119.578 119.600 -0.096 0.000 2.106 97 M HA -0.186 4.294 4.480 0.000 0.000 0.259 97 M C 2.386 178.750 176.300 0.107 0.000 1.068 97 M CA 1.881 57.156 55.300 -0.041 0.000 1.100 97 M CB -0.422 32.159 32.600 -0.030 0.000 1.351 97 M HN 0.453 nan 8.290 nan 0.000 0.404 98 S N 0.219 116.027 115.700 0.179 0.000 2.356 98 S HA -0.099 4.371 4.470 0.000 0.000 0.223 98 S C 1.959 176.661 174.600 0.171 0.000 1.032 98 S CA 1.442 59.781 58.200 0.232 0.000 1.005 98 S CB -0.813 62.526 63.200 0.232 0.000 0.867 98 S HN 0.699 nan 8.310 nan 0.000 0.449 99 G N 1.373 110.238 108.800 0.109 0.000 2.418 99 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 99 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 99 G C 1.361 176.313 174.900 0.086 0.000 1.158 99 G CA 0.614 45.768 45.100 0.089 0.000 0.771 99 G HN 0.467 nan 8.290 nan 0.000 0.545 100 I N 0.639 121.246 120.570 0.062 0.000 2.226 100 I HA -0.125 4.045 4.170 0.000 0.000 0.245 100 I C 2.407 178.591 176.117 0.111 0.000 1.100 100 I CA 1.594 62.925 61.300 0.051 0.000 1.374 100 I CB -0.167 37.836 38.000 0.006 0.000 1.057 100 I HN 0.167 nan 8.210 nan 0.000 0.413 101 D N 1.025 121.535 120.400 0.184 0.000 2.097 101 D HA -0.187 4.453 4.640 0.000 0.000 0.195 101 D C 2.191 178.698 176.300 0.345 0.000 0.989 101 D CA 1.409 55.589 54.000 0.300 0.000 0.827 101 D CB -0.016 41.037 40.800 0.422 0.000 0.966 101 D HN 0.264 nan 8.370 nan 0.000 0.456 102 I N 0.560 121.286 120.570 0.260 0.000 2.151 102 I HA -0.319 3.851 4.170 0.000 0.000 0.243 102 I C 2.468 178.720 176.117 0.225 0.000 1.080 102 I CA 1.285 62.724 61.300 0.231 0.000 1.339 102 I CB -0.401 37.701 38.000 0.170 0.000 1.039 102 I HN 0.091 nan 8.210 nan 0.000 0.409 103 A N 0.737 123.652 122.820 0.158 0.000 1.972 103 A HA -0.125 4.195 4.320 0.000 0.000 0.219 103 A C 2.282 179.908 177.584 0.069 0.000 1.169 103 A CA 1.268 53.366 52.037 0.102 0.000 0.635 103 A CB -0.765 18.253 19.000 0.030 0.000 0.810 103 A HN 0.410 nan 8.150 nan 0.000 0.446 104 L N -2.815 118.449 121.223 0.069 0.000 2.083 104 L HA -0.196 4.144 4.340 0.000 0.000 0.209 104 L C 2.495 179.305 176.870 -0.101 0.000 1.083 104 L CA 1.115 55.935 54.840 -0.033 0.000 0.752 104 L CB -0.491 41.535 42.059 -0.055 0.000 0.899 104 L HN 0.578 nan 8.230 nan 0.000 0.433 105 W N 0.395 121.661 121.300 -0.057 0.000 2.436 105 W HA -0.138 4.522 4.660 0.000 0.000 0.284 105 W C 2.345 178.789 176.519 -0.126 0.000 1.225 105 W CA 0.999 58.281 57.345 -0.106 0.000 1.271 105 W CB -0.279 29.138 29.460 -0.073 0.000 1.114 105 W HN 0.172 nan 8.180 nan 0.000 0.559 106 D N 0.487 120.977 120.400 0.150 0.000 2.092 106 D HA -0.207 4.433 4.640 0.000 0.000 0.193 106 D C 1.970 178.270 176.300 -0.000 0.000 0.994 106 D CA 1.717 55.770 54.000 0.088 0.000 0.828 106 D CB -0.386 40.508 40.800 0.158 0.000 0.963 106 D HN 0.070 nan 8.370 nan 0.000 0.450 107 I N 0.236 120.782 120.570 -0.040 0.000 2.163 107 I HA -0.287 3.884 4.170 0.000 0.000 0.243 107 I C 2.574 178.548 176.117 -0.238 0.000 1.085 107 I CA 1.213 62.450 61.300 -0.106 0.000 1.347 107 I CB -0.331 37.601 38.000 -0.114 0.000 1.044 107 I HN 0.078 nan 8.210 nan 0.000 0.408 108 K N 0.944 121.122 120.400 -0.371 0.000 2.020 108 K HA -0.212 4.109 4.320 0.000 0.000 0.212 108 K C 2.098 178.244 176.600 -0.755 0.000 1.050 108 K CA 1.930 57.780 56.287 -0.729 0.000 0.929 108 K CB -0.465 31.525 32.500 -0.850 0.000 0.714 108 K HN 0.428 nan 8.250 nan 0.000 0.443 109 G N 0.998 109.575 108.800 -0.373 0.000 2.418 109 G HA2 -0.238 3.723 3.960 0.000 0.000 0.217 109 G HA3 -0.238 3.723 3.960 0.000 0.000 0.217 109 G C 1.326 176.160 174.900 -0.111 0.000 1.158 109 G CA 0.829 45.812 45.100 -0.195 0.000 0.771 109 G HN 0.307 nan 8.290 nan 0.000 0.545 110 K N 0.579 120.925 120.400 -0.091 0.000 2.097 110 K HA 0.074 4.395 4.320 0.000 0.000 0.206 110 K C 2.925 179.508 176.600 -0.027 0.000 1.049 110 K CA 0.904 57.175 56.287 -0.026 0.000 0.933 110 K CB -0.218 32.285 32.500 0.006 0.000 0.717 110 K HN 0.256 nan 8.250 nan 0.000 0.442 111 A N 0.706 123.458 122.820 -0.114 0.000 1.940 111 A HA -0.165 4.155 4.320 0.000 0.000 0.219 111 A C 1.254 178.927 177.584 0.148 0.000 1.176 111 A CA 1.316 53.321 52.037 -0.053 0.000 0.631 111 A CB -0.535 18.360 19.000 -0.176 0.000 0.814 111 A HN 0.416 nan 8.150 nan 0.000 0.446 112 W N -1.773 119.518 121.300 -0.015 0.000 3.177 112 W HA 0.415 5.075 4.660 0.000 0.000 0.309 112 W C 1.398 177.909 176.519 -0.014 0.000 1.224 112 W CA 0.021 57.355 57.345 -0.018 0.000 1.718 112 W CB -1.062 28.382 29.460 -0.027 0.000 1.078 112 W HN 0.644 nan 8.180 nan 0.000 0.618 113 G N 1.228 110.129 108.800 0.167 0.000 2.182 113 G HA2 -0.174 3.786 3.960 0.000 0.000 0.248 113 G HA3 -0.174 3.786 3.960 0.000 0.000 0.248 113 G C -0.581 174.369 174.900 0.083 0.000 1.042 113 G CA 0.161 45.322 45.100 0.101 0.000 0.775 113 G HN 0.034 nan 8.290 nan 0.000 0.501 114 V N 1.331 121.293 119.914 0.080 0.000 2.638 114 V HA 0.594 4.715 4.120 0.000 0.000 0.306 114 V C -1.933 174.142 176.094 -0.032 0.000 1.052 114 V CA -1.713 60.614 62.300 0.045 0.000 0.885 114 V CB 2.597 34.508 31.823 0.148 0.000 0.999 114 V HN 0.172 nan 8.190 nan 0.000 0.424 115 P HA 0.137 nan 4.420 nan 0.000 0.275 115 P C 0.789 177.928 177.300 -0.268 0.000 1.228 115 P CA -0.281 62.736 63.100 -0.138 0.000 0.786 115 P CB 1.212 32.900 31.700 -0.019 0.000 0.927 116 L N 4.463 125.451 121.223 -0.391 0.000 2.010 116 L HA -0.265 4.075 4.340 0.000 0.000 0.219 116 L C 2.564 179.327 176.870 -0.178 0.000 1.077 116 L CA 2.184 56.798 54.840 -0.377 0.000 0.773 116 L CB -2.089 39.530 42.059 -0.733 0.000 0.892 116 L HN 0.499 nan 8.230 nan 0.000 0.436 117 Y N -0.781 119.513 120.300 -0.010 0.000 2.193 117 Y HA -0.240 4.310 4.550 0.000 0.000 0.285 117 Y C 2.265 178.190 175.900 0.042 0.000 1.166 117 Y CA 1.875 60.023 58.100 0.080 0.000 1.181 117 Y CB -1.056 37.497 38.460 0.154 0.000 0.976 117 Y HN 0.168 nan 8.280 nan 0.000 0.520 118 K N 0.134 120.194 120.400 -0.567 0.000 2.155 118 K HA -0.038 4.283 4.320 0.000 0.000 0.203 118 K C 1.996 178.560 176.600 -0.059 0.000 1.052 118 K CA 1.640 57.721 56.287 -0.342 0.000 0.948 118 K CB -0.186 32.047 32.500 -0.445 0.000 0.728 118 K HN 0.452 nan 8.250 nan 0.000 0.448 119 M N 0.447 120.052 119.600 0.009 0.000 2.394 119 M HA -0.076 4.404 4.480 0.000 0.000 0.264 119 M C 1.373 177.788 176.300 0.191 0.000 1.073 119 M CA 1.162 56.583 55.300 0.203 0.000 1.111 119 M CB 0.063 32.871 32.600 0.346 0.000 1.401 119 M HN 0.083 nan 8.290 nan 0.000 0.448 120 L N -0.806 120.447 121.223 0.051 0.000 2.628 120 L HA 0.260 4.601 4.340 0.000 0.000 0.229 120 L C 1.073 177.959 176.870 0.028 0.000 1.137 120 L CA 0.069 54.904 54.840 -0.008 0.000 0.909 120 L CB 0.138 42.136 42.059 -0.103 0.000 1.137 120 L HN 0.544 nan 8.230 nan 0.000 0.470 121 G N -0.982 107.850 108.800 0.053 0.000 2.183 121 G HA2 0.064 4.024 3.960 0.000 0.000 0.168 121 G HA3 0.064 4.024 3.960 0.000 0.000 0.168 121 G C 0.498 175.439 174.900 0.069 0.000 1.008 121 G CA -0.311 44.820 45.100 0.051 0.000 0.677 121 G HN 0.733 nan 8.290 nan 0.000 0.498 122 G N -0.485 108.382 108.800 0.111 0.000 2.500 122 G HA2 0.167 4.127 3.960 0.000 0.000 0.209 122 G HA3 0.167 4.127 3.960 0.000 0.000 0.209 122 G C -0.326 174.745 174.900 0.284 0.000 1.283 122 G CA 0.241 45.451 45.100 0.183 0.000 0.960 122 G HN 1.025 nan 8.290 nan 0.000 0.528 123 K N 0.414 120.951 120.400 0.228 0.000 2.296 123 K HA 0.590 4.910 4.320 0.000 0.000 0.257 123 K C 1.068 177.679 176.600 0.018 0.000 1.088 123 K CA 0.215 56.552 56.287 0.084 0.000 0.980 123 K CB 0.080 32.604 32.500 0.041 0.000 1.430 123 K HN 0.365 nan 8.250 nan 0.000 0.441 124 S N 3.332 119.028 115.700 -0.007 0.000 2.496 124 S HA 0.002 4.472 4.470 0.000 0.000 0.224 124 S C 0.227 174.814 174.600 -0.021 0.000 0.996 124 S CA 0.278 58.474 58.200 -0.008 0.000 0.927 124 S CB -0.049 63.148 63.200 -0.006 0.000 0.774 124 S HN 0.688 nan 8.310 nan 0.000 0.524 125 R N -0.281 120.180 120.500 -0.065 0.000 2.739 125 R HA 0.471 4.812 4.340 0.000 0.000 0.271 125 R C -0.759 175.476 176.300 -0.108 0.000 1.010 125 R CA -0.756 55.307 56.100 -0.062 0.000 0.897 125 R CB 0.803 31.073 30.300 -0.050 0.000 1.236 125 R HN -0.213 nan 8.270 nan 0.000 0.466 126 E N 0.815 120.968 120.200 -0.078 0.000 2.276 126 E HA 0.174 4.524 4.350 0.000 0.000 0.193 126 E C -0.327 176.210 176.600 -0.104 0.000 0.983 126 E CA 0.814 57.159 56.400 -0.092 0.000 0.861 126 E CB 0.512 30.181 29.700 -0.052 0.000 0.817 126 E HN 0.379 nan 8.360 nan 0.000 0.485 127 K N 0.593 120.946 120.400 -0.078 0.000 2.477 127 K HA 0.434 4.754 4.320 0.000 0.000 0.255 127 K C -0.748 175.820 176.600 -0.054 0.000 0.952 127 K CA -0.769 55.481 56.287 -0.063 0.000 0.826 127 K CB 2.343 34.829 32.500 -0.023 0.000 1.331 127 K HN -0.163 nan 8.250 nan 0.000 0.437 128 I N 2.849 123.392 120.570 -0.045 0.000 2.330 128 I HA 0.242 4.412 4.170 0.000 0.000 0.286 128 I C 0.385 176.617 176.117 0.192 0.000 1.025 128 I CA -0.534 60.756 61.300 -0.017 0.000 1.197 128 I CB 0.974 38.870 38.000 -0.175 0.000 1.358 128 I HN 0.543 nan 8.210 nan 0.000 0.467 129 R N 4.514 125.216 120.500 0.336 0.000 2.570 129 R HA 0.262 4.603 4.340 0.000 0.000 0.277 129 R C -0.583 175.943 176.300 0.378 0.000 1.039 129 R CA 0.441 56.720 56.100 0.298 0.000 1.065 129 R CB 0.620 31.078 30.300 0.264 0.000 0.964 129 R HN 0.599 nan 8.270 nan 0.000 0.428 130 T N 4.372 119.109 114.554 0.305 0.000 2.908 130 T HA 0.383 4.733 4.350 0.000 0.000 0.290 130 T C -1.382 173.494 174.700 0.293 0.000 1.034 130 T CA -0.519 61.786 62.100 0.342 0.000 1.010 130 T CB 0.967 70.065 68.868 0.384 0.000 1.068 130 T HN 0.546 nan 8.240 nan 0.000 0.481 131 Y N -0.185 120.195 120.300 0.133 0.000 2.468 131 Y HA 0.817 5.367 4.550 0.000 0.000 0.342 131 Y C -0.235 175.491 175.900 -0.290 0.000 1.021 131 Y CA -1.936 56.124 58.100 -0.067 0.000 1.079 131 Y CB 0.795 39.184 38.460 -0.118 0.000 1.226 131 Y HN 0.691 nan 8.280 nan 0.000 0.460 132 A N 2.810 125.362 122.820 -0.448 0.000 2.438 132 A HA 0.403 4.723 4.320 0.000 0.000 0.280 132 A C 0.228 177.559 177.584 -0.421 0.000 1.160 132 A CA -0.113 51.334 52.037 -0.984 0.000 0.821 132 A CB -0.568 17.270 19.000 -1.937 0.000 1.101 132 A HN 0.755 nan 8.150 nan 0.000 0.515 133 S N 2.185 117.751 115.700 -0.223 0.000 2.585 133 S HA 0.418 4.889 4.470 0.000 0.000 0.277 133 S C 0.194 174.823 174.600 0.049 0.000 1.241 133 S CA -0.252 57.923 58.200 -0.042 0.000 1.041 133 S CB 0.200 63.176 63.200 -0.374 0.000 0.987 133 S HN 0.806 nan 8.310 nan 0.000 0.512 134 Q N 1.898 121.746 119.800 0.079 0.000 2.460 134 Q HA -0.150 4.191 4.340 0.000 0.000 0.311 134 Q C 0.156 176.170 176.000 0.024 0.000 1.396 134 Q CA 0.041 55.901 55.803 0.095 0.000 0.838 134 Q CB -1.633 27.281 28.738 0.293 0.000 1.140 134 Q HN 0.591 nan 8.270 nan 0.000 0.415 135 L N 1.225 122.437 121.223 -0.018 0.000 2.353 135 L HA -0.202 4.138 4.340 0.000 0.000 0.220 135 L C 2.788 179.537 176.870 -0.202 0.000 1.133 135 L CA 2.312 57.126 54.840 -0.043 0.000 0.798 135 L CB -0.444 41.576 42.059 -0.065 0.000 0.922 135 L HN 0.527 nan 8.230 nan 0.000 0.445 136 Q N -1.484 118.133 119.800 -0.305 0.000 2.364 136 Q HA -0.189 4.152 4.340 0.000 0.000 0.209 136 Q C 1.077 176.778 176.000 -0.499 0.000 0.977 136 Q CA 1.517 57.024 55.803 -0.493 0.000 0.885 136 Q CB -0.515 28.060 28.738 -0.271 0.000 0.941 136 Q HN 0.418 nan 8.270 nan 0.000 0.464 137 F N 0.823 120.713 119.950 -0.101 0.000 2.641 137 F HA 0.532 5.059 4.527 0.000 0.000 0.302 137 F C 1.304 177.065 175.800 -0.064 0.000 1.098 137 F CA 0.026 57.961 58.000 -0.109 0.000 1.318 137 F CB 0.306 39.229 39.000 -0.127 0.000 1.035 137 F HN 0.221 nan 8.300 nan 0.000 0.551 138 G N -0.338 108.501 108.800 0.064 0.000 2.712 138 G HA2 -0.110 3.850 3.960 0.000 0.000 0.683 138 G HA3 -0.110 3.850 3.960 0.000 0.000 0.683 138 G C -1.366 173.671 174.900 0.228 0.000 1.320 138 G CA -0.802 44.344 45.100 0.077 0.000 0.847 138 G HN 0.251 nan 8.290 nan 0.000 0.553 139 W N 0.171 121.445 121.300 -0.043 0.000 3.248 139 W HA 0.569 5.230 4.660 0.000 0.000 0.311 139 W C 0.438 176.947 176.519 -0.017 0.000 1.258 139 W CA 0.795 58.120 57.345 -0.034 0.000 1.191 139 W CB 1.717 31.146 29.460 -0.051 0.000 1.389 139 W HN 2.586 nan 8.180 nan 0.000 0.561 140 G N 2.971 111.613 108.800 -0.263 0.000 2.619 140 G HA2 -0.108 3.852 3.960 0.000 0.000 0.686 140 G HA3 -0.108 3.852 3.960 0.000 0.000 0.686 140 G C -0.820 173.978 174.900 -0.169 0.000 1.256 140 G CA -0.439 44.591 45.100 -0.116 0.000 0.826 140 G HN 0.684 nan 8.290 nan 0.000 0.619 141 D N -0.007 120.327 120.400 -0.110 0.000 2.339 141 D HA 0.447 5.088 4.640 0.000 0.000 0.245 141 D C 1.286 177.549 176.300 -0.062 0.000 1.115 141 D CA 0.768 54.710 54.000 -0.097 0.000 0.917 141 D CB 1.142 41.899 40.800 -0.073 0.000 1.192 141 D HN 2.253 nan 8.370 nan 0.000 0.428 142 G N 1.242 110.007 108.800 -0.059 0.000 2.155 142 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 142 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 142 G C 0.593 175.471 174.900 -0.037 0.000 0.983 142 G CA 0.629 45.705 45.100 -0.040 0.000 0.676 142 G HN 0.934 nan 8.290 nan 0.000 0.528 143 S N -0.944 114.723 115.700 -0.055 0.000 2.573 143 S HA 0.361 4.831 4.470 0.000 0.000 0.244 143 S C 1.006 175.579 174.600 -0.045 0.000 0.984 143 S CA 0.706 58.882 58.200 -0.040 0.000 1.001 143 S CB 0.483 63.662 63.200 -0.035 0.000 0.788 143 S HN 0.147 nan 8.310 nan 0.000 0.456 144 D N 2.655 123.025 120.400 -0.051 0.000 2.219 144 D HA 0.002 4.642 4.640 0.000 0.000 0.205 144 D C 0.646 176.905 176.300 -0.068 0.000 0.970 144 D CA 1.063 55.028 54.000 -0.059 0.000 0.851 144 D CB 0.122 40.896 40.800 -0.043 0.000 0.943 144 D HN 0.716 nan 8.370 nan 0.000 0.488 145 K N 0.098 120.465 120.400 -0.055 0.000 3.253 145 K HA 0.303 4.623 4.320 0.000 0.000 0.174 145 K C -1.257 175.329 176.600 -0.025 0.000 1.071 145 K CA -0.611 55.635 56.287 -0.069 0.000 0.836 145 K CB 0.548 32.998 32.500 -0.084 0.000 0.922 145 K HN -0.292 nan 8.250 nan 0.000 0.565 146 D N 1.900 122.303 120.400 0.004 0.000 2.425 146 D HA 0.082 4.722 4.640 0.000 0.000 0.247 146 D C -0.054 176.298 176.300 0.087 0.000 1.147 146 D CA 0.442 54.462 54.000 0.033 0.000 0.879 146 D CB 0.620 41.434 40.800 0.024 0.000 1.179 146 D HN 0.264 nan 8.370 nan 0.000 0.456 147 M N 3.156 122.809 119.600 0.088 0.000 2.016 147 M HA 0.257 4.737 4.480 0.000 0.000 0.315 147 M C -0.705 175.660 176.300 0.108 0.000 0.930 147 M CA -0.451 54.939 55.300 0.150 0.000 0.899 147 M CB 0.458 33.151 32.600 0.156 0.000 1.401 147 M HN 0.141 nan 8.290 nan 0.000 0.386 148 L N 2.562 123.800 121.223 0.025 0.000 2.371 148 L HA 0.392 4.732 4.340 0.000 0.000 0.272 148 L C 1.432 178.435 176.870 0.223 0.000 1.124 148 L CA -0.079 54.736 54.840 -0.042 0.000 0.816 148 L CB 0.940 42.705 42.059 -0.490 0.000 1.129 148 L HN 0.733 nan 8.230 nan 0.000 0.448 149 T N -2.773 111.941 114.554 0.265 0.000 3.028 149 T HA 0.168 4.518 4.350 0.000 0.000 0.250 149 T C 0.504 175.361 174.700 0.261 0.000 0.979 149 T CA -0.379 61.890 62.100 0.283 0.000 1.004 149 T CB 0.426 69.388 68.868 0.155 0.000 1.120 149 T HN 0.384 nan 8.240 nan 0.000 0.482 150 E N 2.386 122.729 120.200 0.238 0.000 2.266 150 E HA 0.330 4.680 4.350 0.000 0.000 0.277 150 E C -2.040 174.694 176.600 0.224 0.000 1.018 150 E CA -2.711 53.787 56.400 0.163 0.000 0.840 150 E CB 1.483 31.249 29.700 0.110 0.000 1.082 150 E HN 0.020 nan 8.360 nan 0.000 0.395 151 P HA -0.275 nan 4.420 nan 0.000 0.217 151 P C 1.298 178.670 177.300 0.121 0.000 1.158 151 P CA 1.928 65.062 63.100 0.056 0.000 0.887 151 P CB 0.339 32.035 31.700 -0.005 0.000 0.792 152 E N -0.071 120.185 120.200 0.093 0.000 2.118 152 E HA -0.254 4.097 4.350 0.000 0.000 0.195 152 E C 1.969 178.627 176.600 0.096 0.000 0.992 152 E CA 1.606 58.053 56.400 0.078 0.000 0.804 152 E CB -0.772 28.962 29.700 0.056 0.000 0.741 152 E HN 0.303 nan 8.360 nan 0.000 0.458 153 Q N -1.013 118.863 119.800 0.128 0.000 2.079 153 Q HA -0.143 4.198 4.340 0.000 0.000 0.200 153 Q C 1.989 178.022 176.000 0.056 0.000 0.974 153 Q CA 1.520 57.372 55.803 0.083 0.000 0.840 153 Q CB -0.269 28.507 28.738 0.063 0.000 0.898 153 Q HN 0.462 nan 8.270 nan 0.000 0.430 154 Y N 0.578 120.887 120.300 0.016 0.000 2.128 154 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 154 Y C 2.524 178.419 175.900 -0.009 0.000 1.154 154 Y CA 1.054 59.156 58.100 0.003 0.000 1.149 154 Y CB -0.293 38.163 38.460 -0.006 0.000 0.976 154 Y HN 0.166 nan 8.280 nan 0.000 0.505 155 A N -0.413 122.492 122.820 0.142 0.000 1.902 155 A HA -0.276 4.044 4.320 0.000 0.000 0.217 155 A C 2.080 179.686 177.584 0.038 0.000 1.181 155 A CA 1.858 53.933 52.037 0.062 0.000 0.623 155 A CB -0.733 18.292 19.000 0.042 0.000 0.818 155 A HN 0.408 nan 8.150 nan 0.000 0.443 156 Q N 0.029 119.855 119.800 0.043 0.000 2.061 156 Q HA -0.081 4.260 4.340 0.000 0.000 0.204 156 Q C 2.099 178.121 176.000 0.037 0.000 0.984 156 Q CA 2.331 58.155 55.803 0.035 0.000 0.846 156 Q CB -0.748 28.012 28.738 0.035 0.000 0.902 156 Q HN 0.556 nan 8.270 nan 0.000 0.421 157 A N 0.261 123.097 122.820 0.027 0.000 1.908 157 A HA -0.101 4.220 4.320 0.000 0.000 0.218 157 A C 2.298 179.889 177.584 0.011 0.000 1.181 157 A CA 2.148 54.211 52.037 0.044 0.000 0.627 157 A CB -1.226 17.772 19.000 -0.003 0.000 0.818 157 A HN 0.517 nan 8.150 nan 0.000 0.445 158 A N -0.321 122.485 122.820 -0.024 0.000 1.883 158 A HA -0.085 4.235 4.320 0.000 0.000 0.217 158 A C 2.187 179.740 177.584 -0.051 0.000 1.186 158 A CA 1.569 53.564 52.037 -0.070 0.000 0.624 158 A CB -0.633 18.338 19.000 -0.048 0.000 0.822 158 A HN 0.482 nan 8.150 nan 0.000 0.444 159 L N -0.722 120.495 121.223 -0.009 0.000 2.083 159 L HA -0.164 4.176 4.340 0.000 0.000 0.209 159 L C 2.788 179.677 176.870 0.033 0.000 1.083 159 L CA 1.734 56.577 54.840 0.006 0.000 0.752 159 L CB -0.773 41.295 42.059 0.014 0.000 0.899 159 L HN 0.384 nan 8.230 nan 0.000 0.433 160 T N -0.213 114.382 114.554 0.067 0.000 2.746 160 T HA -0.169 4.181 4.350 0.000 0.000 0.267 160 T C 2.008 176.824 174.700 0.193 0.000 1.039 160 T CA 1.292 63.477 62.100 0.141 0.000 1.142 160 T CB -0.232 68.757 68.868 0.201 0.000 0.866 160 T HN 0.452 nan 8.240 nan 0.000 0.444 161 A N 1.122 123.976 122.820 0.057 0.000 1.877 161 A HA -0.069 4.251 4.320 0.000 0.000 0.216 161 A C 2.599 180.239 177.584 0.093 0.000 1.186 161 A CA 1.480 53.437 52.037 -0.133 0.000 0.620 161 A CB -1.144 17.392 19.000 -0.772 0.000 0.822 161 A HN 0.341 nan 8.150 nan 0.000 0.443 162 V N 1.109 121.030 119.914 0.012 0.000 2.324 162 V HA -0.282 3.839 4.120 0.000 0.000 0.250 162 V C 2.953 179.063 176.094 0.027 0.000 1.060 162 V CA 2.489 64.798 62.300 0.016 0.000 1.042 162 V CB -1.037 30.776 31.823 -0.017 0.000 0.650 162 V HN 0.840 nan 8.190 nan 0.000 0.450 163 S N -0.398 115.332 115.700 0.049 0.000 2.507 163 S HA -0.156 4.314 4.470 0.000 0.000 0.235 163 S C 1.529 176.159 174.600 0.050 0.000 0.988 163 S CA 1.372 59.597 58.200 0.043 0.000 0.944 163 S CB -0.416 62.817 63.200 0.054 0.000 0.762 163 S HN 0.764 nan 8.310 nan 0.000 0.526 164 E N 0.392 120.654 120.200 0.103 0.000 2.474 164 E HA 0.294 4.644 4.350 0.000 0.000 0.195 164 E C 1.132 177.637 176.600 -0.158 0.000 1.039 164 E CA 0.215 56.669 56.400 0.091 0.000 0.881 164 E CB 0.160 30.086 29.700 0.376 0.000 0.970 164 E HN 0.717 nan 8.360 nan 0.000 0.486 165 G N 0.902 109.596 108.800 -0.178 0.000 2.179 165 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 165 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 165 G C -0.292 174.370 174.900 -0.396 0.000 0.990 165 G CA -0.476 44.450 45.100 -0.290 0.000 0.646 165 G HN 0.187 nan 8.290 nan 0.000 0.517 166 Y N 1.925 122.189 120.300 -0.060 0.000 2.402 166 Y HA 0.429 4.979 4.550 0.000 0.000 0.333 166 Y C 1.137 176.971 175.900 -0.110 0.000 1.076 166 Y CA -0.236 57.805 58.100 -0.098 0.000 1.299 166 Y CB 0.993 39.345 38.460 -0.180 0.000 1.197 166 Y HN 0.230 nan 8.280 nan 0.000 0.517 167 D N 0.646 121.057 120.400 0.019 0.000 2.463 167 D HA 0.435 5.076 4.640 0.000 0.000 0.224 167 D C -0.359 175.875 176.300 -0.110 0.000 1.174 167 D CA -0.154 53.815 54.000 -0.052 0.000 0.829 167 D CB 0.051 40.811 40.800 -0.067 0.000 0.993 167 D HN 0.424 nan 8.370 nan 0.000 0.497 168 A N 0.177 122.948 122.820 -0.081 0.000 2.589 168 A HA 0.651 4.971 4.320 0.000 0.000 0.296 168 A C -1.248 176.253 177.584 -0.139 0.000 1.062 168 A CA -0.977 50.952 52.037 -0.179 0.000 0.686 168 A CB 1.100 19.970 19.000 -0.216 0.000 1.282 168 A HN 0.304 nan 8.150 nan 0.000 0.404 169 I N -1.395 119.040 120.570 -0.225 0.000 2.969 169 I HA 0.879 5.050 4.170 0.000 0.000 0.307 169 I C -0.746 175.199 176.117 -0.287 0.000 1.149 169 I CA -0.811 60.353 61.300 -0.227 0.000 1.008 169 I CB 2.225 40.083 38.000 -0.235 0.000 1.232 169 I HN 0.654 nan 8.210 nan 0.000 0.435 170 K N 2.694 122.974 120.400 -0.199 0.000 2.422 170 K HA 0.877 5.197 4.320 0.000 0.000 0.251 170 K C -2.112 174.445 176.600 -0.072 0.000 0.933 170 K CA -0.891 55.267 56.287 -0.214 0.000 0.798 170 K CB 2.546 34.905 32.500 -0.236 0.000 1.238 170 K HN 0.751 nan 8.250 nan 0.000 0.428 171 V N 2.600 122.494 119.914 -0.032 0.000 2.891 171 V HA 0.297 4.417 4.120 0.000 0.000 0.304 171 V C -2.001 174.156 176.094 0.104 0.000 1.171 171 V CA -0.716 61.616 62.300 0.054 0.000 0.943 171 V CB 2.027 33.911 31.823 0.102 0.000 1.037 171 V HN 0.951 nan 8.190 nan 0.000 0.427 172 D N 3.764 124.268 120.400 0.173 0.000 2.396 172 D HA 0.313 4.953 4.640 0.000 0.000 0.225 172 D C 1.022 177.466 176.300 0.241 0.000 1.121 172 D CA 0.437 54.575 54.000 0.229 0.000 0.853 172 D CB 1.841 42.914 40.800 0.456 0.000 1.043 172 D HN 0.811 nan 8.370 nan 0.000 0.500 173 T N 0.098 114.717 114.554 0.108 0.000 3.086 173 T HA 0.084 4.434 4.350 0.000 0.000 0.250 173 T C 1.429 176.059 174.700 -0.117 0.000 1.074 173 T CA 0.041 62.113 62.100 -0.046 0.000 0.988 173 T CB 0.291 69.078 68.868 -0.135 0.000 0.988 173 T HN 0.145 nan 8.240 nan 0.000 0.530 174 V N 0.790 120.620 119.914 -0.139 0.000 2.922 174 V HA 0.370 4.490 4.120 0.000 0.000 0.242 174 V C 2.934 178.945 176.094 -0.138 0.000 1.094 174 V CA 0.996 63.152 62.300 -0.239 0.000 1.106 174 V CB -0.477 31.051 31.823 -0.492 0.000 0.799 174 V HN 0.580 nan 8.190 nan 0.000 0.474 175 A N -0.614 122.141 122.820 -0.109 0.000 2.119 175 A HA 0.106 4.426 4.320 0.000 0.000 0.216 175 A C 1.305 178.712 177.584 -0.296 0.000 1.152 175 A CA 0.563 52.399 52.037 -0.335 0.000 0.708 175 A CB -0.344 18.288 19.000 -0.613 0.000 0.805 175 A HN 0.432 nan 8.150 nan 0.000 0.460 176 M N 2.198 121.850 119.600 0.086 0.000 2.120 176 M HA 0.273 4.753 4.480 0.000 0.000 0.354 176 M C -0.097 176.260 176.300 0.095 0.000 1.287 176 M CA -0.877 54.575 55.300 0.253 0.000 1.103 176 M CB 0.459 33.325 32.600 0.444 0.000 1.623 176 M HN 0.446 nan 8.290 nan 0.000 0.471 177 D N 4.353 124.789 120.400 0.059 0.000 2.414 177 D HA 0.071 4.711 4.640 0.000 0.000 0.259 177 D C 0.710 176.995 176.300 -0.025 0.000 1.269 177 D CA -0.113 53.882 54.000 -0.009 0.000 1.028 177 D CB 0.321 41.108 40.800 -0.021 0.000 1.093 177 D HN 0.717 nan 8.370 nan 0.000 0.545 178 R N -0.955 119.441 120.500 -0.174 0.000 2.280 178 R HA -0.064 4.276 4.340 0.000 0.000 0.207 178 R C 0.586 176.771 176.300 -0.191 0.000 1.043 178 R CA 0.950 56.922 56.100 -0.212 0.000 1.006 178 R CB -0.782 29.336 30.300 -0.303 0.000 0.885 178 R HN 0.558 nan 8.270 nan 0.000 0.467 179 H N -0.214 118.899 119.070 0.071 0.000 2.549 179 H HA 0.272 4.829 4.556 0.000 0.000 0.279 179 H C 0.652 176.032 175.328 0.088 0.000 1.018 179 H CA 0.083 56.172 56.048 0.068 0.000 1.175 179 H CB 1.187 30.979 29.762 0.051 0.000 1.485 179 H HN 0.509 nan 8.280 nan 0.000 0.543 180 G N 1.192 110.105 108.800 0.190 0.000 2.147 180 G HA2 -0.277 3.684 3.960 0.000 0.000 0.244 180 G HA3 -0.277 3.684 3.960 0.000 0.000 0.244 180 G C -0.476 174.553 174.900 0.215 0.000 1.005 180 G CA -0.339 44.880 45.100 0.198 0.000 0.713 180 G HN 0.358 nan 8.290 nan 0.000 0.515 181 N N 0.000 118.823 118.700 0.204 0.000 2.438 181 N HA 0.321 5.061 4.740 0.000 0.000 0.282 181 N C -0.485 175.168 175.510 0.239 0.000 1.037 181 N CA -0.301 52.864 53.050 0.193 0.000 0.942 181 N CB 1.315 39.880 38.487 0.130 0.000 1.136 181 N HN 0.409 nan 8.380 nan 0.000 0.481 182 W N 3.272 124.606 121.300 0.057 0.000 2.314 182 W HA 0.111 4.771 4.660 0.000 0.000 0.310 182 W C 0.155 176.643 176.519 -0.051 0.000 1.075 182 W CA -0.367 57.015 57.345 0.061 0.000 1.253 182 W CB 0.185 29.728 29.460 0.138 0.000 1.238 182 W HN 0.676 nan 8.180 nan 0.000 0.440 183 N N 3.637 121.882 118.700 -0.757 0.000 2.756 183 N HA -0.266 4.474 4.740 0.000 0.000 0.248 183 N C -0.189 175.021 175.510 -0.500 0.000 1.062 183 N CA 1.397 53.870 53.050 -0.961 0.000 0.696 183 N CB -1.167 36.385 38.487 -1.558 0.000 0.946 183 N HN 0.734 nan 8.380 nan 0.000 0.548 184 Q N -1.143 118.479 119.800 -0.296 0.000 2.127 184 Q HA 0.107 4.447 4.340 0.000 0.000 0.222 184 Q C -0.133 175.788 176.000 -0.131 0.000 0.794 184 Q CA -0.187 55.517 55.803 -0.165 0.000 1.010 184 Q CB 0.547 29.243 28.738 -0.070 0.000 1.170 184 Q HN 0.724 nan 8.270 nan 0.000 0.479 185 Q N 0.096 119.798 119.800 -0.163 0.000 2.226 185 Q HA 0.347 4.688 4.340 0.000 0.000 0.256 185 Q C -0.575 175.349 176.000 -0.127 0.000 0.962 185 Q CA -0.840 54.893 55.803 -0.116 0.000 0.887 185 Q CB 0.990 29.672 28.738 -0.094 0.000 1.282 185 Q HN -0.166 nan 8.270 nan 0.000 0.449 186 N N 2.023 120.674 118.700 -0.082 0.000 2.401 186 N HA 0.115 4.856 4.740 0.000 0.000 0.255 186 N C -0.409 175.069 175.510 -0.054 0.000 1.110 186 N CA -0.048 52.962 53.050 -0.066 0.000 0.949 186 N CB 0.303 38.766 38.487 -0.041 0.000 1.110 186 N HN 0.726 nan 8.380 nan 0.000 0.490 187 L N 1.951 123.142 121.223 -0.053 0.000 2.700 187 L HA 0.263 4.603 4.340 0.000 0.000 0.234 187 L C 0.133 177.004 176.870 0.002 0.000 1.156 187 L CA -0.223 54.599 54.840 -0.030 0.000 0.946 187 L CB -0.293 41.748 42.059 -0.030 0.000 1.216 187 L HN 0.447 nan 8.230 nan 0.000 0.493 188 N N 1.063 119.764 118.700 0.002 0.000 2.509 188 N HA 0.473 5.213 4.740 0.000 0.000 0.287 188 N C 0.549 176.067 175.510 0.013 0.000 1.121 188 N CA 0.683 53.741 53.050 0.014 0.000 0.977 188 N CB 1.760 40.254 38.487 0.012 0.000 1.167 188 N HN 0.179 nan 8.380 nan 0.000 0.476 189 G N 1.389 110.200 108.800 0.020 0.000 2.760 189 G HA2 -0.180 3.780 3.960 0.000 0.000 0.246 189 G HA3 -0.180 3.780 3.960 0.000 0.000 0.246 189 G C -2.953 171.960 174.900 0.023 0.000 1.359 189 G CA -1.014 44.097 45.100 0.018 0.000 0.861 189 G HN 0.454 nan 8.290 nan 0.000 0.541 190 P HA 0.471 nan 4.420 nan 0.000 0.271 190 P C -0.061 177.250 177.300 0.019 0.000 1.216 190 P CA 0.072 63.185 63.100 0.022 0.000 0.771 190 P CB 0.652 32.362 31.700 0.017 0.000 0.864 191 L N 1.955 123.192 121.223 0.024 0.000 2.342 191 L HA 0.398 4.738 4.340 0.000 0.000 0.271 191 L C 0.739 177.618 176.870 0.016 0.000 1.008 191 L CA -0.825 54.026 54.840 0.018 0.000 0.818 191 L CB 1.702 43.773 42.059 0.021 0.000 1.296 191 L HN 0.231 nan 8.230 nan 0.000 0.427 192 T N -0.209 114.350 114.554 0.009 0.000 2.940 192 T HA -0.065 4.285 4.350 0.000 0.000 0.309 192 T C 0.852 175.559 174.700 0.011 0.000 1.056 192 T CA -0.056 62.048 62.100 0.007 0.000 1.137 192 T CB 1.013 69.883 68.868 0.004 0.000 0.976 192 T HN 0.721 nan 8.240 nan 0.000 0.547 193 D N 2.241 122.647 120.400 0.010 0.000 2.149 193 D HA -0.201 4.439 4.640 0.000 0.000 0.194 193 D C 2.033 178.344 176.300 0.019 0.000 1.001 193 D CA 1.697 55.704 54.000 0.012 0.000 0.849 193 D CB 0.036 40.835 40.800 -0.001 0.000 0.939 193 D HN 0.735 nan 8.370 nan 0.000 0.449 194 K N 0.291 120.698 120.400 0.011 0.000 2.147 194 K HA -0.143 4.177 4.320 0.000 0.000 0.205 194 K C 2.246 178.850 176.600 0.007 0.000 1.049 194 K CA 1.393 57.685 56.287 0.010 0.000 0.936 194 K CB -0.488 32.014 32.500 0.003 0.000 0.722 194 K HN 0.288 nan 8.250 nan 0.000 0.446 195 I N 1.296 121.867 120.570 0.001 0.000 2.286 195 I HA -0.232 3.938 4.170 0.000 0.000 0.248 195 I C 2.269 178.378 176.117 -0.013 0.000 1.115 195 I CA 1.273 62.564 61.300 -0.016 0.000 1.392 195 I CB -0.243 37.744 38.000 -0.022 0.000 1.065 195 I HN 0.150 nan 8.210 nan 0.000 0.418 196 L N -0.211 121.033 121.223 0.036 0.000 2.354 196 L HA 0.010 4.351 4.340 0.000 0.000 0.212 196 L C 2.581 179.570 176.870 0.198 0.000 1.091 196 L CA 0.194 55.101 54.840 0.112 0.000 0.828 196 L CB -0.295 41.887 42.059 0.206 0.000 0.973 196 L HN 0.119 nan 8.230 nan 0.000 0.461 197 R N 0.986 121.561 120.500 0.126 0.000 2.096 197 R HA -0.198 4.142 4.340 0.000 0.000 0.235 197 R C 2.114 178.504 176.300 0.150 0.000 1.127 197 R CA 1.482 57.666 56.100 0.140 0.000 0.968 197 R CB -0.557 29.783 30.300 0.066 0.000 0.861 197 R HN 0.176 nan 8.270 nan 0.000 0.440 198 L N 0.016 121.281 121.223 0.070 0.000 1.994 198 L HA 0.047 4.388 4.340 0.000 0.000 0.208 198 L C 2.158 179.024 176.870 -0.006 0.000 1.071 198 L CA 2.490 57.338 54.840 0.013 0.000 0.745 198 L CB -1.312 40.730 42.059 -0.030 0.000 0.892 198 L HN 0.315 nan 8.230 nan 0.000 0.431 199 G N -1.778 107.032 108.800 0.017 0.000 2.440 199 G HA2 -0.402 3.558 3.960 0.000 0.000 0.218 199 G HA3 -0.402 3.558 3.960 0.000 0.000 0.218 199 G C 1.606 176.643 174.900 0.229 0.000 1.154 199 G CA 1.119 46.242 45.100 0.039 0.000 0.767 199 G HN 0.560 nan 8.290 nan 0.000 0.552 200 Y N 1.837 122.285 120.300 0.248 0.000 2.145 200 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 200 Y C 2.468 178.375 175.900 0.012 0.000 1.145 200 Y CA 2.119 60.286 58.100 0.112 0.000 1.148 200 Y CB -0.146 38.343 38.460 0.048 0.000 0.981 200 Y HN 0.187 nan 8.280 nan 0.000 0.507 201 D N -0.097 120.306 120.400 0.005 0.000 2.117 201 D HA -0.151 4.489 4.640 0.000 0.000 0.197 201 D C 2.262 178.448 176.300 -0.190 0.000 0.987 201 D CA 1.440 55.384 54.000 -0.094 0.000 0.829 201 D CB -0.281 40.535 40.800 0.027 0.000 0.961 201 D HN 0.396 nan 8.370 nan 0.000 0.460 202 R N -0.288 120.088 120.500 -0.206 0.000 2.081 202 R HA -0.090 4.250 4.340 0.000 0.000 0.235 202 R C 2.212 178.372 176.300 -0.233 0.000 1.131 202 R CA 1.136 57.055 56.100 -0.302 0.000 0.960 202 R CB -0.235 29.664 30.300 -0.670 0.000 0.856 202 R HN 0.128 nan 8.270 nan 0.000 0.436 203 M N 0.154 119.611 119.600 -0.237 0.000 2.156 203 M HA 0.006 4.486 4.480 0.000 0.000 0.264 203 M C 2.079 178.217 176.300 -0.270 0.000 1.067 203 M CA 1.649 56.829 55.300 -0.201 0.000 1.131 203 M CB -0.048 32.457 32.600 -0.159 0.000 1.368 203 M HN 0.155 nan 8.290 nan 0.000 0.416 204 A N -0.369 122.181 122.820 -0.450 0.000 1.969 204 A HA 0.086 4.406 4.320 0.000 0.000 0.218 204 A C 2.289 179.752 177.584 -0.202 0.000 1.169 204 A CA 1.672 53.467 52.037 -0.403 0.000 0.635 204 A CB -1.217 17.414 19.000 -0.616 0.000 0.810 204 A HN 0.594 nan 8.150 nan 0.000 0.445 205 A N 0.166 122.890 122.820 -0.160 0.000 1.898 205 A HA -0.045 4.276 4.320 0.000 0.000 0.216 205 A C 2.082 179.637 177.584 -0.049 0.000 1.181 205 A CA 1.400 53.392 52.037 -0.075 0.000 0.620 205 A CB -0.570 18.405 19.000 -0.042 0.000 0.819 205 A HN 0.491 nan 8.150 nan 0.000 0.442 206 I N -0.844 119.696 120.570 -0.049 0.000 2.099 206 I HA -0.290 3.881 4.170 0.000 0.000 0.239 206 I C 2.670 178.751 176.117 -0.059 0.000 1.066 206 I CA 1.881 63.160 61.300 -0.035 0.000 1.324 206 I CB -0.345 37.640 38.000 -0.025 0.000 1.037 206 I HN 0.305 nan 8.210 nan 0.000 0.401 207 R N 1.590 122.039 120.500 -0.085 0.000 2.096 207 R HA -0.222 4.119 4.340 0.000 0.000 0.240 207 R C 1.751 178.013 176.300 -0.063 0.000 1.139 207 R CA 2.059 58.110 56.100 -0.082 0.000 0.952 207 R CB -0.847 29.394 30.300 -0.099 0.000 0.854 207 R HN 0.325 nan 8.270 nan 0.000 0.436 208 D N -0.184 120.180 120.400 -0.061 0.000 2.144 208 D HA -0.106 4.534 4.640 0.000 0.000 0.199 208 D C 1.649 177.930 176.300 -0.031 0.000 0.984 208 D CA 1.732 55.708 54.000 -0.041 0.000 0.834 208 D CB -0.331 40.447 40.800 -0.038 0.000 0.955 208 D HN 0.424 nan 8.370 nan 0.000 0.465 209 A N 0.511 123.313 122.820 -0.030 0.000 1.872 209 A HA -0.083 4.237 4.320 0.000 0.000 0.214 209 A C 2.356 179.924 177.584 -0.026 0.000 1.187 209 A CA 1.774 53.799 52.037 -0.020 0.000 0.614 209 A CB -0.504 18.489 19.000 -0.012 0.000 0.826 209 A HN 0.228 nan 8.150 nan 0.000 0.442 210 V N -3.631 116.260 119.914 -0.037 0.000 3.354 210 V HA 0.516 4.636 4.120 0.000 0.000 0.258 210 V C 1.232 177.299 176.094 -0.045 0.000 1.159 210 V CA 0.492 62.766 62.300 -0.044 0.000 1.125 210 V CB -1.319 30.468 31.823 -0.060 0.000 0.774 210 V HN 1.731 nan 8.190 nan 0.000 0.464 211 G N 1.292 110.067 108.800 -0.043 0.000 2.760 211 G HA2 -0.147 3.813 3.960 0.000 0.000 0.246 211 G HA3 -0.147 3.813 3.960 0.000 0.000 0.246 211 G C -1.326 173.546 174.900 -0.047 0.000 1.359 211 G CA -0.060 45.016 45.100 -0.039 0.000 0.861 211 G HN 0.360 nan 8.290 nan 0.000 0.541 212 P HA 0.134 nan 4.420 nan 0.000 0.231 212 P C 0.492 177.764 177.300 -0.047 0.000 1.168 212 P CA 1.400 64.476 63.100 -0.039 0.000 0.779 212 P CB 0.202 31.886 31.700 -0.027 0.000 0.844 213 D N -0.499 119.870 120.400 -0.051 0.000 2.340 213 D HA 0.096 4.736 4.640 0.000 0.000 0.217 213 D C 0.202 176.449 176.300 -0.088 0.000 1.081 213 D CA 0.126 54.091 54.000 -0.059 0.000 0.842 213 D CB 0.737 41.511 40.800 -0.043 0.000 0.934 213 D HN 0.044 nan 8.370 nan 0.000 0.511 214 V N 1.893 121.747 119.914 -0.100 0.000 2.394 214 V HA 0.135 4.255 4.120 0.000 0.000 0.282 214 V C 0.192 176.174 176.094 -0.187 0.000 1.031 214 V CA -0.841 61.379 62.300 -0.134 0.000 0.881 214 V CB 2.120 33.879 31.823 -0.107 0.000 0.982 214 V HN -0.084 nan 8.190 nan 0.000 0.451 215 D N 4.464 124.686 120.400 -0.297 0.000 2.302 215 D HA 0.445 5.085 4.640 0.000 0.000 0.248 215 D C -0.316 175.778 176.300 -0.343 0.000 1.094 215 D CA 0.185 53.929 54.000 -0.426 0.000 0.897 215 D CB 2.017 42.221 40.800 -0.993 0.000 1.200 215 D HN 0.329 nan 8.370 nan 0.000 0.429 216 I N 2.942 123.366 120.570 -0.244 0.000 2.418 216 I HA 0.286 4.456 4.170 0.000 0.000 0.287 216 I C 0.011 176.001 176.117 -0.212 0.000 1.008 216 I CA -0.650 60.524 61.300 -0.210 0.000 1.104 216 I CB 1.471 39.387 38.000 -0.140 0.000 1.264 216 I HN 0.075 nan 8.210 nan 0.000 0.438 217 I N 5.668 126.042 120.570 -0.327 0.000 2.331 217 I HA 0.441 4.612 4.170 0.000 0.000 0.292 217 I C 0.515 176.533 176.117 -0.165 0.000 0.998 217 I CA -0.367 60.710 61.300 -0.372 0.000 1.267 217 I CB 1.505 39.069 38.000 -0.726 0.000 1.386 217 I HN 0.581 nan 8.210 nan 0.000 0.476 218 A N 5.481 128.290 122.820 -0.019 0.000 2.276 218 A HA 0.489 4.809 4.320 0.000 0.000 0.300 218 A C -0.268 177.423 177.584 0.178 0.000 1.235 218 A CA -0.362 51.758 52.037 0.138 0.000 0.867 218 A CB 0.477 19.622 19.000 0.242 0.000 1.137 218 A HN 0.737 nan 8.150 nan 0.000 0.527 219 E N 2.777 123.026 120.200 0.081 0.000 2.166 219 E HA 0.544 4.895 4.350 0.000 0.000 0.275 219 E C 0.034 176.587 176.600 -0.079 0.000 0.941 219 E CA -0.494 55.870 56.400 -0.059 0.000 0.784 219 E CB 0.837 30.443 29.700 -0.155 0.000 1.115 219 E HN 0.461 nan 8.360 nan 0.000 0.399 220 M N 2.158 121.649 119.600 -0.182 0.000 2.304 220 M HA 0.158 4.639 4.480 0.000 0.000 0.281 220 M C -0.038 176.102 176.300 -0.267 0.000 1.014 220 M CA 0.227 55.442 55.300 -0.142 0.000 1.054 220 M CB -1.088 31.435 32.600 -0.127 0.000 1.551 220 M HN 0.881 nan 8.290 nan 0.000 0.548 221 H N 0.559 119.412 119.070 -0.361 0.000 3.179 221 H HA -0.168 4.388 4.556 0.000 0.000 0.250 221 H C 0.854 175.842 175.328 -0.566 0.000 1.142 221 H CA 0.761 56.437 56.048 -0.621 0.000 1.165 221 H CB -1.634 27.275 29.762 -1.421 0.000 1.253 221 H HN 0.567 nan 8.280 nan 0.000 0.325 222 A N -1.015 121.664 122.820 -0.235 0.000 2.799 222 A HA -0.289 4.032 4.320 0.000 0.000 0.287 222 A C 1.222 178.830 177.584 0.041 0.000 1.484 222 A CA 1.449 53.427 52.037 -0.098 0.000 0.813 222 A CB -2.228 16.735 19.000 -0.062 0.000 1.009 222 A HN 0.445 nan 8.150 nan 0.000 0.545 223 F N 0.641 120.602 119.950 0.018 0.000 2.367 223 F HA 0.060 4.587 4.527 0.001 0.000 0.298 223 F C 2.003 177.777 175.800 -0.044 0.000 1.094 223 F CA 1.320 59.301 58.000 -0.031 0.000 1.409 223 F CB -0.910 38.037 39.000 -0.090 0.000 1.064 223 F HN 0.534 nan 8.300 nan 0.000 0.528 224 T N -0.890 113.744 114.554 0.133 0.000 2.874 224 T HA 0.403 4.753 4.350 0.000 0.000 0.281 224 T C -0.141 174.590 174.700 0.051 0.000 0.994 224 T CA -0.839 61.303 62.100 0.070 0.000 1.015 224 T CB 1.807 70.708 68.868 0.054 0.000 1.028 224 T HN 0.089 nan 8.240 nan 0.000 0.523 225 D N -0.609 119.818 120.400 0.044 0.000 2.616 225 D HA 0.287 4.928 4.640 0.000 0.000 0.260 225 D C 1.258 177.582 176.300 0.039 0.000 1.158 225 D CA -0.735 53.286 54.000 0.035 0.000 1.085 225 D CB -0.175 40.643 40.800 0.031 0.000 1.222 225 D HN 0.400 nan 8.370 nan 0.000 0.626 226 T N -0.422 114.153 114.554 0.034 0.000 2.653 226 T HA -0.172 4.178 4.350 0.000 0.000 0.268 226 T C 1.749 176.483 174.700 0.056 0.000 1.035 226 T CA 2.689 64.813 62.100 0.041 0.000 1.154 226 T CB -0.684 68.203 68.868 0.032 0.000 0.862 226 T HN 0.544 nan 8.240 nan 0.000 0.441 227 T N 2.100 116.683 114.554 0.049 0.000 2.701 227 T HA -0.100 4.250 4.350 0.000 0.000 0.263 227 T C 2.535 177.279 174.700 0.074 0.000 1.040 227 T CA 1.644 63.776 62.100 0.053 0.000 1.147 227 T CB -0.470 68.421 68.868 0.038 0.000 0.865 227 T HN 0.625 nan 8.240 nan 0.000 0.426 228 S N 1.912 117.657 115.700 0.076 0.000 2.428 228 S HA 0.130 4.600 4.470 0.000 0.000 0.230 228 S C 2.414 177.116 174.600 0.169 0.000 1.014 228 S CA 0.739 59.000 58.200 0.101 0.000 0.957 228 S CB -0.555 62.686 63.200 0.069 0.000 0.784 228 S HN 0.478 nan 8.310 nan 0.000 0.499 229 A N 2.150 125.066 122.820 0.159 0.000 1.902 229 A HA 0.063 4.383 4.320 0.000 0.000 0.217 229 A C 2.173 179.950 177.584 0.321 0.000 1.181 229 A CA 1.444 53.628 52.037 0.244 0.000 0.623 229 A CB -0.828 18.238 19.000 0.110 0.000 0.818 229 A HN 0.555 nan 8.150 nan 0.000 0.443 230 I N -0.862 119.826 120.570 0.197 0.000 2.179 230 I HA -0.299 3.871 4.170 0.000 0.000 0.242 230 I C 2.817 179.005 176.117 0.118 0.000 1.088 230 I CA 1.784 63.173 61.300 0.148 0.000 1.357 230 I CB -0.307 37.748 38.000 0.090 0.000 1.051 230 I HN 0.502 nan 8.210 nan 0.000 0.409 231 Q N 0.343 120.220 119.800 0.128 0.000 2.050 231 Q HA -0.257 4.084 4.340 0.000 0.000 0.202 231 Q C 2.291 178.370 176.000 0.132 0.000 0.980 231 Q CA 1.959 57.824 55.803 0.103 0.000 0.840 231 Q CB -0.135 28.666 28.738 0.105 0.000 0.898 231 Q HN 0.416 nan 8.270 nan 0.000 0.424 232 F N 0.253 120.238 119.950 0.058 0.000 2.113 232 F HA -0.024 4.503 4.527 0.000 0.000 0.297 232 F C 1.966 177.750 175.800 -0.026 0.000 1.103 232 F CA 1.787 59.819 58.000 0.054 0.000 1.248 232 F CB -0.784 38.289 39.000 0.121 0.000 0.999 232 F HN 0.136 nan 8.300 nan 0.000 0.475 233 G N -0.000 108.736 108.800 -0.105 0.000 2.421 233 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 233 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 233 G C 1.865 176.560 174.900 -0.342 0.000 1.171 233 G CA 0.726 45.543 45.100 -0.472 0.000 0.775 233 G HN 0.304 nan 8.290 nan 0.000 0.543 234 R N -0.554 119.846 120.500 -0.167 0.000 2.127 234 R HA 0.031 4.371 4.340 0.000 0.000 0.238 234 R C 2.713 178.909 176.300 -0.175 0.000 1.134 234 R CA 1.406 57.426 56.100 -0.134 0.000 0.975 234 R CB -0.292 29.966 30.300 -0.069 0.000 0.865 234 R HN 0.379 nan 8.270 nan 0.000 0.447 235 M N 0.163 119.630 119.600 -0.222 0.000 2.132 235 M HA -0.084 4.396 4.480 0.000 0.000 0.263 235 M C 2.115 178.299 176.300 -0.194 0.000 1.065 235 M CA 1.481 56.635 55.300 -0.243 0.000 1.122 235 M CB -0.071 32.392 32.600 -0.228 0.000 1.365 235 M HN 0.207 nan 8.290 nan 0.000 0.411 236 I N -3.167 117.195 120.570 -0.347 0.000 3.793 236 I HA 0.073 4.244 4.170 0.000 0.000 0.315 236 I C 1.384 177.374 176.117 -0.213 0.000 1.275 236 I CA 0.310 61.445 61.300 -0.274 0.000 1.214 236 I CB -0.432 37.241 38.000 -0.545 0.000 1.018 236 I HN 0.201 nan 8.210 nan 0.000 0.439 237 E N 2.299 122.376 120.200 -0.205 0.000 2.114 237 E HA -0.258 4.092 4.350 0.000 0.000 0.199 237 E C 1.601 178.147 176.600 -0.090 0.000 1.008 237 E CA 2.221 58.532 56.400 -0.148 0.000 0.810 237 E CB -0.014 29.613 29.700 -0.121 0.000 0.739 237 E HN 0.736 nan 8.360 nan 0.000 0.456 238 E N 0.319 120.485 120.200 -0.056 0.000 2.511 238 E HA -0.076 4.274 4.350 0.000 0.000 0.196 238 E C 1.370 177.955 176.600 -0.025 0.000 1.066 238 E CA 0.423 56.806 56.400 -0.029 0.000 0.871 238 E CB -0.306 29.388 29.700 -0.010 0.000 0.863 238 E HN 0.302 nan 8.360 nan 0.000 0.520 239 L N 0.338 121.534 121.223 -0.046 0.000 2.591 239 L HA 0.270 4.610 4.340 0.000 0.000 0.228 239 L C 0.933 177.764 176.870 -0.065 0.000 1.133 239 L CA 0.165 54.965 54.840 -0.067 0.000 0.880 239 L CB -0.533 41.456 42.059 -0.116 0.000 1.033 239 L HN 0.363 nan 8.230 nan 0.000 0.450 240 G N 1.586 110.355 108.800 -0.052 0.000 2.324 240 G HA2 -0.235 3.725 3.960 0.000 0.000 0.292 240 G HA3 -0.235 3.725 3.960 0.000 0.000 0.292 240 G C 0.055 174.941 174.900 -0.023 0.000 1.079 240 G CA -0.418 44.664 45.100 -0.030 0.000 1.026 240 G HN 0.135 nan 8.290 nan 0.000 0.506 241 I N 0.444 120.988 120.570 -0.044 0.000 2.556 241 I HA 0.194 4.364 4.170 0.000 0.000 0.284 241 I C 1.672 177.815 176.117 0.044 0.000 1.114 241 I CA -0.696 60.581 61.300 -0.038 0.000 1.418 241 I CB 0.262 38.200 38.000 -0.102 0.000 1.394 241 I HN 0.155 nan 8.210 nan 0.000 0.552 242 F N 7.832 127.689 119.950 -0.155 0.000 2.060 242 F HA -0.133 4.394 4.527 0.000 0.000 0.295 242 F C 0.600 176.395 175.800 -0.007 0.000 1.120 242 F CA 1.238 59.153 58.000 -0.142 0.000 1.205 242 F CB 0.022 38.836 39.000 -0.311 0.000 0.986 242 F HN 0.527 nan 8.300 nan 0.000 0.470 243 Y N -4.394 115.912 120.300 0.010 0.000 2.705 243 Y HA 0.479 5.029 4.550 0.000 0.000 0.332 243 Y C -1.806 174.150 175.900 0.092 0.000 1.221 243 Y CA -2.356 55.727 58.100 -0.029 0.000 1.059 243 Y CB 0.334 38.721 38.460 -0.122 0.000 1.298 243 Y HN -0.119 nan 8.280 nan 0.000 0.459 244 Y N 2.044 122.454 120.300 0.182 0.000 2.376 244 Y HA 0.426 4.976 4.550 0.000 0.000 0.326 244 Y C -0.680 175.284 175.900 0.107 0.000 0.970 244 Y CA -1.912 56.245 58.100 0.095 0.000 1.248 244 Y CB 1.170 39.667 38.460 0.061 0.000 1.117 244 Y HN 0.835 nan 8.280 nan 0.000 0.476 245 E N 4.671 124.926 120.200 0.091 0.000 2.197 245 E HA 0.232 4.582 4.350 0.000 0.000 0.281 245 E C -0.474 176.016 176.600 -0.184 0.000 0.995 245 E CA -0.244 56.154 56.400 -0.004 0.000 0.808 245 E CB 0.583 30.331 29.700 0.079 0.000 1.093 245 E HN 0.736 nan 8.360 nan 0.000 0.394 246 E N 2.953 123.042 120.200 -0.187 0.000 2.228 246 E HA -0.166 4.184 4.350 0.000 0.000 0.213 246 E C -1.803 174.637 176.600 -0.268 0.000 1.282 246 E CA 0.168 56.440 56.400 -0.213 0.000 0.707 246 E CB -0.520 29.067 29.700 -0.187 0.000 1.150 246 E HN 0.575 nan 8.360 nan 0.000 0.362 247 P HA -0.067 nan 4.420 nan 0.000 0.222 247 P C 0.637 177.834 177.300 -0.171 0.000 1.147 247 P CA 0.946 63.800 63.100 -0.410 0.000 0.790 247 P CB 0.438 31.811 31.700 -0.545 0.000 0.780 248 V N -0.616 119.223 119.914 -0.125 0.000 3.178 248 V HA 0.373 4.494 4.120 0.000 0.000 0.302 248 V C -0.581 175.484 176.094 -0.049 0.000 1.262 248 V CA -1.452 60.817 62.300 -0.052 0.000 1.030 248 V CB 2.264 34.078 31.823 -0.015 0.000 1.074 248 V HN -0.046 nan 8.190 nan 0.000 0.438 249 M N 5.116 124.704 119.600 -0.019 0.000 2.228 249 M HA 0.527 5.007 4.480 0.000 0.000 0.326 249 M C -1.821 174.483 176.300 0.007 0.000 1.122 249 M CA -0.865 54.422 55.300 -0.022 0.000 1.161 249 M CB 0.847 33.447 32.600 0.001 0.000 1.437 249 M HN 0.448 nan 8.290 nan 0.000 0.465 250 P HA 0.123 nan 4.420 nan 0.000 0.255 250 P C 1.170 178.557 177.300 0.144 0.000 1.248 250 P CA 0.471 63.650 63.100 0.130 0.000 0.807 250 P CB 0.142 31.794 31.700 -0.079 0.000 1.150 251 L N -0.641 120.611 121.223 0.048 0.000 2.083 251 L HA -0.058 4.282 4.340 0.000 0.000 0.209 251 L C 1.199 178.072 176.870 0.004 0.000 1.083 251 L CA 1.070 55.922 54.840 0.021 0.000 0.752 251 L CB -0.615 41.451 42.059 0.011 0.000 0.899 251 L HN 0.072 nan 8.230 nan 0.000 0.433 252 N N -0.315 118.386 118.700 0.002 0.000 2.558 252 N HA 0.178 4.918 4.740 0.000 0.000 0.242 252 N C -2.045 173.425 175.510 -0.068 0.000 0.979 252 N CA -2.110 50.917 53.050 -0.037 0.000 0.931 252 N CB 1.575 40.047 38.487 -0.025 0.000 1.122 252 N HN -0.209 nan 8.380 nan 0.000 0.508 253 P HA -0.036 nan 4.420 nan 0.000 0.222 253 P C 0.850 177.995 177.300 -0.258 0.000 1.147 253 P CA 0.768 63.594 63.100 -0.457 0.000 0.790 253 P CB 0.295 31.449 31.700 -0.910 0.000 0.780 254 A N -0.284 122.441 122.820 -0.158 0.000 2.024 254 A HA -0.242 4.078 4.320 0.000 0.000 0.220 254 A C 2.151 179.712 177.584 -0.038 0.000 1.164 254 A CA 1.416 53.400 52.037 -0.089 0.000 0.643 254 A CB -0.921 18.039 19.000 -0.066 0.000 0.806 254 A HN 0.127 nan 8.150 nan 0.000 0.451 255 Q N -1.305 118.484 119.800 -0.018 0.000 2.079 255 Q HA -0.147 4.194 4.340 0.000 0.000 0.200 255 Q C 2.013 178.034 176.000 0.035 0.000 0.974 255 Q CA 1.679 57.489 55.803 0.013 0.000 0.840 255 Q CB -0.640 28.110 28.738 0.019 0.000 0.898 255 Q HN 0.676 nan 8.270 nan 0.000 0.430 256 M N 1.193 120.837 119.600 0.072 0.000 2.108 256 M HA -0.185 4.295 4.480 0.000 0.000 0.261 256 M C 1.902 178.246 176.300 0.074 0.000 1.066 256 M CA 1.558 56.922 55.300 0.107 0.000 1.107 256 M CB -0.162 32.602 32.600 0.274 0.000 1.356 256 M HN -0.067 nan 8.290 nan 0.000 0.406 257 K N -0.081 120.343 120.400 0.039 0.000 2.063 257 K HA -0.216 4.104 4.320 0.000 0.000 0.208 257 K C 2.012 178.626 176.600 0.023 0.000 1.048 257 K CA 1.978 58.277 56.287 0.019 0.000 0.928 257 K CB -0.566 31.922 32.500 -0.020 0.000 0.713 257 K HN 0.518 nan 8.250 nan 0.000 0.442 258 Q N -0.151 119.661 119.800 0.020 0.000 2.084 258 Q HA -0.064 4.277 4.340 0.000 0.000 0.202 258 Q C 1.802 177.826 176.000 0.041 0.000 0.978 258 Q CA 1.783 57.600 55.803 0.024 0.000 0.844 258 Q CB -0.183 28.566 28.738 0.019 0.000 0.898 258 Q HN 0.144 nan 8.270 nan 0.000 0.426 259 V N 0.800 120.746 119.914 0.053 0.000 2.343 259 V HA -0.265 3.855 4.120 0.000 0.000 0.247 259 V C 2.329 178.476 176.094 0.088 0.000 1.051 259 V CA 1.770 64.118 62.300 0.081 0.000 1.036 259 V CB -1.351 30.522 31.823 0.083 0.000 0.654 259 V HN 0.542 nan 8.190 nan 0.000 0.451 260 A N -0.075 122.789 122.820 0.072 0.000 1.940 260 A HA -0.264 4.056 4.320 0.000 0.000 0.219 260 A C 1.961 179.574 177.584 0.047 0.000 1.176 260 A CA 2.097 54.173 52.037 0.065 0.000 0.631 260 A CB -0.613 18.419 19.000 0.055 0.000 0.814 260 A HN 0.543 nan 8.150 nan 0.000 0.446 261 D N -0.493 119.930 120.400 0.037 0.000 2.219 261 D HA -0.060 4.580 4.640 0.000 0.000 0.205 261 D C 1.569 177.884 176.300 0.024 0.000 0.970 261 D CA 0.976 54.991 54.000 0.025 0.000 0.851 261 D CB 0.009 40.820 40.800 0.018 0.000 0.943 261 D HN 0.311 nan 8.370 nan 0.000 0.488 262 K N -0.182 120.239 120.400 0.034 0.000 2.360 262 K HA 0.193 4.513 4.320 0.000 0.000 0.196 262 K C 0.065 176.680 176.600 0.026 0.000 1.049 262 K CA 0.066 56.370 56.287 0.028 0.000 1.049 262 K CB 1.693 34.213 32.500 0.033 0.000 0.881 262 K HN -0.024 nan 8.250 nan 0.000 0.542 263 V N 3.066 123.004 119.914 0.041 0.000 2.487 263 V HA 0.234 4.354 4.120 0.000 0.000 0.298 263 V C -0.249 175.853 176.094 0.012 0.000 1.028 263 V CA -0.897 61.418 62.300 0.024 0.000 0.860 263 V CB 1.689 33.562 31.823 0.084 0.000 0.991 263 V HN 0.104 nan 8.190 nan 0.000 0.427 264 N N 5.335 124.021 118.700 -0.023 0.000 3.052 264 N HA 0.414 5.154 4.740 0.000 0.000 0.302 264 N C -0.642 174.851 175.510 -0.030 0.000 1.332 264 N CA 0.238 53.276 53.050 -0.020 0.000 1.129 264 N CB 0.303 38.775 38.487 -0.026 0.000 1.436 264 N HN 0.582 nan 8.380 nan 0.000 0.536 265 I N 0.410 120.972 120.570 -0.013 0.000 2.582 265 I HA 0.326 4.496 4.170 0.000 0.000 0.292 265 I C -2.350 173.800 176.117 0.055 0.000 1.066 265 I CA -2.356 58.941 61.300 -0.005 0.000 1.053 265 I CB 2.709 40.671 38.000 -0.063 0.000 1.241 265 I HN -0.181 nan 8.210 nan 0.000 0.421 266 P HA 0.146 nan 4.420 nan 0.000 0.264 266 P C -0.915 176.442 177.300 0.095 0.000 1.193 266 P CA 0.111 63.233 63.100 0.037 0.000 0.763 266 P CB 0.353 32.041 31.700 -0.020 0.000 0.810 267 L N 2.147 123.406 121.223 0.060 0.000 2.343 267 L HA 0.714 5.055 4.340 0.000 0.000 0.275 267 L C 0.483 177.330 176.870 -0.039 0.000 1.056 267 L CA -0.759 54.118 54.840 0.061 0.000 0.804 267 L CB 1.311 43.396 42.059 0.043 0.000 1.203 267 L HN 0.359 nan 8.230 nan 0.000 0.440 268 A N 2.116 124.910 122.820 -0.043 0.000 2.414 268 A HA 0.960 5.280 4.320 0.000 0.000 0.306 268 A C -0.848 176.666 177.584 -0.116 0.000 1.054 268 A CA -0.250 51.703 52.037 -0.139 0.000 0.724 268 A CB 1.909 20.788 19.000 -0.202 0.000 1.267 268 A HN 0.860 nan 8.150 nan 0.000 0.418 269 A N -0.124 122.609 122.820 -0.144 0.000 2.586 269 A HA 0.860 5.180 4.320 0.000 0.000 0.290 269 A C 0.173 177.678 177.584 -0.131 0.000 1.086 269 A CA 0.103 52.033 52.037 -0.179 0.000 0.665 269 A CB 0.564 19.378 19.000 -0.309 0.000 1.279 269 A HN 2.543 nan 8.150 nan 0.000 0.423 270 G N -0.587 108.124 108.800 -0.148 0.000 3.859 270 G HA2 -0.045 3.915 3.960 0.000 0.000 0.220 270 G HA3 -0.045 3.915 3.960 0.000 0.000 0.220 270 G C 0.636 175.520 174.900 -0.027 0.000 0.892 270 G CA 0.907 45.985 45.100 -0.036 0.000 0.858 270 G HN 1.188 nan 8.290 nan 0.000 0.625 271 E N 0.610 120.749 120.200 -0.101 0.000 2.265 271 E HA -0.037 4.313 4.350 0.000 0.000 0.196 271 E C 1.678 178.240 176.600 -0.062 0.000 0.996 271 E CA 0.547 56.865 56.400 -0.136 0.000 0.832 271 E CB -0.082 29.271 29.700 -0.579 0.000 0.756 271 E HN 0.426 nan 8.360 nan 0.000 0.491 272 R N 0.516 120.886 120.500 -0.216 0.000 2.652 272 R HA 0.411 4.751 4.340 0.000 0.000 0.372 272 R C -0.389 175.346 176.300 -0.941 0.000 1.104 272 R CA -0.183 55.690 56.100 -0.379 0.000 1.072 272 R CB 0.675 30.870 30.300 -0.174 0.000 1.367 272 R HN 0.138 nan 8.270 nan 0.000 0.577 273 I N 1.043 121.085 120.570 -0.880 0.000 2.406 273 I HA 0.327 4.497 4.170 0.000 0.000 0.290 273 I C -1.047 174.661 176.117 -0.681 0.000 0.999 273 I CA -1.088 59.621 61.300 -0.984 0.000 1.124 273 I CB 1.332 38.651 38.000 -1.135 0.000 1.289 273 I HN -0.049 nan 8.210 nan 0.000 0.441 274 Y N 4.846 125.058 120.300 -0.146 0.000 2.341 274 Y HA 0.569 5.119 4.550 0.000 0.000 0.338 274 Y C -0.596 175.431 175.900 0.211 0.000 0.965 274 Y CA -1.108 56.971 58.100 -0.035 0.000 1.108 274 Y CB 0.899 39.121 38.460 -0.397 0.000 1.180 274 Y HN 0.473 nan 8.280 nan 0.000 0.458 275 W N 0.253 121.912 121.300 0.598 0.000 3.078 275 W HA -0.223 4.437 4.660 0.000 0.000 0.319 275 W C 1.156 177.995 176.519 0.534 0.000 0.167 275 W CA -1.399 56.308 57.345 0.603 0.000 0.459 275 W CB -0.424 29.522 29.460 0.809 0.000 2.859 275 W HN 0.702 nan 8.180 nan 0.000 0.416 276 R N -0.390 120.456 120.500 0.577 0.000 2.105 276 R HA -0.168 4.173 4.340 0.000 0.000 0.239 276 R C 2.103 178.544 176.300 0.235 0.000 1.135 276 R CA 2.445 58.667 56.100 0.203 0.000 0.967 276 R CB -0.321 29.825 30.300 -0.255 0.000 0.861 276 R HN 0.455 nan 8.270 nan 0.000 0.442 277 W N -0.073 121.448 121.300 0.369 0.000 2.363 277 W HA -0.054 4.606 4.660 0.000 0.000 0.296 277 W C 2.217 178.859 176.519 0.205 0.000 1.212 277 W CA 1.190 58.702 57.345 0.279 0.000 1.260 277 W CB -0.713 28.947 29.460 0.332 0.000 1.131 277 W HN 0.301 nan 8.180 nan 0.000 0.530 278 G N -0.623 108.445 108.800 0.446 0.000 2.418 278 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 278 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 278 G C 1.156 176.082 174.900 0.043 0.000 1.158 278 G CA 0.811 45.995 45.100 0.140 0.000 0.771 278 G HN 0.232 nan 8.290 nan 0.000 0.545 279 Y N 0.185 120.611 120.300 0.210 0.000 2.395 279 Y HA 0.098 4.648 4.550 0.000 0.000 0.293 279 Y C 2.804 178.799 175.900 0.159 0.000 1.123 279 Y CA 0.874 59.080 58.100 0.176 0.000 1.227 279 Y CB -0.114 38.392 38.460 0.076 0.000 1.012 279 Y HN 0.048 nan 8.280 nan 0.000 0.552 280 R N 0.914 121.535 120.500 0.201 0.000 2.112 280 R HA -0.200 4.141 4.340 0.000 0.000 0.242 280 R C -0.831 175.449 176.300 -0.034 0.000 1.137 280 R CA 2.210 58.341 56.100 0.053 0.000 0.944 280 R CB -1.535 28.788 30.300 0.038 0.000 0.857 280 R HN 0.223 nan 8.270 nan 0.000 0.435 281 P HA -0.129 nan 4.420 nan 0.000 0.220 281 P C 0.953 178.043 177.300 -0.351 0.000 1.148 281 P CA 1.326 64.279 63.100 -0.244 0.000 0.803 281 P CB -0.223 31.255 31.700 -0.370 0.000 0.782 282 F N -0.624 119.265 119.950 -0.102 0.000 2.456 282 F HA 0.028 4.555 4.527 0.000 0.000 0.298 282 F C 2.470 178.186 175.800 -0.141 0.000 1.104 282 F CA 0.732 58.672 58.000 -0.099 0.000 1.435 282 F CB -0.982 37.969 39.000 -0.081 0.000 1.078 282 F HN -0.235 nan 8.300 nan 0.000 0.546 283 L N -0.449 120.726 121.223 -0.080 0.000 2.068 283 L HA -0.101 4.239 4.340 0.000 0.000 0.204 283 L C 2.230 178.780 176.870 -0.532 0.000 1.076 283 L CA 1.226 55.795 54.840 -0.453 0.000 0.753 283 L CB -0.663 40.893 42.059 -0.839 0.000 0.910 283 L HN 0.087 nan 8.230 nan 0.000 0.439 284 E N 0.804 120.789 120.200 -0.358 0.000 2.153 284 E HA -0.205 4.146 4.350 0.000 0.000 0.194 284 E C 1.501 178.044 176.600 -0.095 0.000 0.988 284 E CA 1.381 57.673 56.400 -0.179 0.000 0.811 284 E CB -0.163 29.474 29.700 -0.106 0.000 0.746 284 E HN 0.565 nan 8.360 nan 0.000 0.466 285 N N -0.311 118.322 118.700 -0.113 0.000 2.353 285 N HA 0.000 4.741 4.740 0.000 0.000 0.185 285 N C 1.131 176.623 175.510 -0.030 0.000 1.098 285 N CA 0.931 53.935 53.050 -0.077 0.000 0.872 285 N CB 0.510 38.923 38.487 -0.123 0.000 0.970 285 N HN 0.137 nan 8.380 nan 0.000 0.467 286 G N -0.177 108.613 108.800 -0.017 0.000 2.153 286 G HA2 -0.351 3.609 3.960 0.000 0.000 0.252 286 G HA3 -0.351 3.609 3.960 0.000 0.000 0.252 286 G C 0.986 175.908 174.900 0.037 0.000 0.994 286 G CA 0.907 46.020 45.100 0.022 0.000 0.698 286 G HN 0.713 nan 8.290 nan 0.000 0.521 287 S N -1.140 114.594 115.700 0.056 0.000 2.414 287 S HA 0.343 4.814 4.470 0.000 0.000 0.227 287 S C 1.111 175.759 174.600 0.081 0.000 1.022 287 S CA 0.631 58.881 58.200 0.084 0.000 0.958 287 S CB 0.205 63.485 63.200 0.132 0.000 0.797 287 S HN 0.555 nan 8.310 nan 0.000 0.493 288 L N 1.346 122.619 121.223 0.082 0.000 2.322 288 L HA 0.453 4.793 4.340 0.000 0.000 0.279 288 L C 0.687 177.557 176.870 -0.001 0.000 1.036 288 L CA -0.512 54.343 54.840 0.027 0.000 0.807 288 L CB 1.891 43.958 42.059 0.013 0.000 1.226 288 L HN 0.108 nan 8.230 nan 0.000 0.433 289 S N 0.989 116.661 115.700 -0.047 0.000 2.499 289 S HA 0.164 4.634 4.470 0.000 0.000 0.225 289 S C 0.267 174.783 174.600 -0.141 0.000 1.050 289 S CA 0.021 58.176 58.200 -0.075 0.000 0.928 289 S CB 0.718 63.868 63.200 -0.083 0.000 0.803 289 S HN 0.332 nan 8.310 nan 0.000 0.506 290 V N 3.452 123.230 119.914 -0.226 0.000 2.588 290 V HA 0.541 4.662 4.120 0.000 0.000 0.304 290 V C -0.622 175.336 176.094 -0.226 0.000 1.042 290 V CA -1.001 61.100 62.300 -0.331 0.000 0.877 290 V CB 1.630 32.996 31.823 -0.761 0.000 0.996 290 V HN 0.382 nan 8.190 nan 0.000 0.425 291 I N 2.091 122.571 120.570 -0.151 0.000 2.525 291 I HA 0.677 4.847 4.170 0.000 0.000 0.301 291 I C -0.276 175.814 176.117 -0.044 0.000 0.992 291 I CA -0.448 60.812 61.300 -0.066 0.000 1.162 291 I CB 1.805 39.754 38.000 -0.084 0.000 1.332 291 I HN 0.600 nan 8.210 nan 0.000 0.458 292 Q N 4.317 124.144 119.800 0.045 0.000 2.719 292 Q HA 0.366 4.707 4.340 0.000 0.000 0.376 292 Q C -2.562 173.545 176.000 0.178 0.000 0.856 292 Q CA -1.709 54.156 55.803 0.102 0.000 1.038 292 Q CB 0.800 29.607 28.738 0.115 0.000 1.418 292 Q HN 0.520 nan 8.270 nan 0.000 0.395 293 P HA -0.017 nan 4.420 nan 0.000 0.274 293 P C -0.616 176.837 177.300 0.254 0.000 1.231 293 P CA 0.031 63.275 63.100 0.239 0.000 0.790 293 P CB 1.113 32.896 31.700 0.138 0.000 0.951 294 D N 2.020 122.609 120.400 0.315 0.000 2.233 294 D HA 0.170 4.810 4.640 0.000 0.000 0.240 294 D C 1.346 177.809 176.300 0.272 0.000 1.074 294 D CA -0.559 53.645 54.000 0.341 0.000 0.838 294 D CB 0.940 42.025 40.800 0.475 0.000 1.124 294 D HN 0.193 nan 8.370 nan 0.000 0.475 295 I N 2.212 122.906 120.570 0.207 0.000 2.454 295 I HA -0.254 3.916 4.170 0.000 0.000 0.254 295 I C 2.113 178.349 176.117 0.199 0.000 1.156 295 I CA 0.693 62.097 61.300 0.174 0.000 1.433 295 I CB 0.100 38.165 38.000 0.109 0.000 1.082 295 I HN 0.460 nan 8.210 nan 0.000 0.432 296 C N -0.263 119.156 119.300 0.199 0.000 2.594 296 C HA 0.047 4.508 4.460 0.000 0.000 0.265 296 C C 2.494 177.590 174.990 0.176 0.000 1.351 296 C CA 0.705 59.829 59.018 0.176 0.000 1.744 296 C CB -0.892 26.941 27.740 0.155 0.000 1.890 296 C HN 0.505 nan 8.230 nan 0.000 0.551 297 T N -1.675 113.014 114.554 0.225 0.000 3.056 297 T HA 0.019 4.369 4.350 0.000 0.000 0.243 297 T C 1.171 176.038 174.700 0.279 0.000 0.995 297 T CA 0.599 62.822 62.100 0.204 0.000 1.091 297 T CB -0.070 68.941 68.868 0.238 0.000 0.990 297 T HN 0.457 nan 8.240 nan 0.000 0.464 298 C N 1.878 121.418 119.300 0.400 0.000 2.780 298 C HA 0.698 5.158 4.460 0.000 0.000 0.287 298 C C 1.948 177.359 174.990 0.702 0.000 1.288 298 C CA -0.242 59.116 59.018 0.567 0.000 1.713 298 C CB -1.026 27.043 27.740 0.548 0.000 1.955 298 C HN 0.840 nan 8.230 nan 0.000 0.613 299 G N -0.537 108.644 108.800 0.635 0.000 2.902 299 G HA2 0.402 4.362 3.960 0.000 0.000 0.215 299 G HA3 0.402 4.362 3.960 0.000 0.000 0.215 299 G C 0.404 175.648 174.900 0.573 0.000 0.976 299 G CA 0.173 45.743 45.100 0.783 0.000 0.794 299 G HN 1.368 nan 8.290 nan 0.000 0.557 300 G N -0.416 108.606 108.800 0.370 0.000 2.698 300 G HA2 -0.056 3.904 3.960 0.000 0.000 0.225 300 G HA3 -0.056 3.904 3.960 0.000 0.000 0.225 300 G C 0.863 175.833 174.900 0.117 0.000 1.345 300 G CA -0.013 45.242 45.100 0.258 0.000 0.871 300 G HN 0.882 nan 8.290 nan 0.000 0.540 301 I N 0.478 121.047 120.570 -0.001 0.000 2.286 301 I HA -0.112 4.059 4.170 0.000 0.000 0.245 301 I C 3.084 179.030 176.117 -0.286 0.000 1.104 301 I CA 2.155 63.276 61.300 -0.298 0.000 1.397 301 I CB -0.548 36.981 38.000 -0.784 0.000 1.072 301 I HN 0.692 nan 8.210 nan 0.000 0.417 302 T N -0.155 114.380 114.554 -0.032 0.000 2.665 302 T HA -0.260 4.090 4.350 0.000 0.000 0.268 302 T C 1.814 176.379 174.700 -0.226 0.000 1.035 302 T CA 1.908 64.025 62.100 0.029 0.000 1.151 302 T CB -0.191 68.756 68.868 0.132 0.000 0.862 302 T HN 0.282 nan 8.240 nan 0.000 0.438 303 E N 0.281 120.299 120.200 -0.303 0.000 2.140 303 E HA 0.027 4.377 4.350 0.000 0.000 0.191 303 E C 2.106 178.649 176.600 -0.094 0.000 0.973 303 E CA 0.322 56.523 56.400 -0.333 0.000 0.829 303 E CB -0.307 29.196 29.700 -0.328 0.000 0.781 303 E HN 0.221 nan 8.360 nan 0.000 0.466 304 V N 1.056 120.957 119.914 -0.022 0.000 2.427 304 V HA -0.208 3.913 4.120 0.000 0.000 0.248 304 V C 2.288 178.333 176.094 -0.082 0.000 1.051 304 V CA 1.806 64.099 62.300 -0.013 0.000 1.048 304 V CB -0.516 31.328 31.823 0.034 0.000 0.666 304 V HN 0.195 nan 8.190 nan 0.000 0.456 305 K N 1.122 121.449 120.400 -0.122 0.000 2.020 305 K HA -0.232 4.088 4.320 0.000 0.000 0.212 305 K C 2.039 178.580 176.600 -0.100 0.000 1.050 305 K CA 1.854 58.068 56.287 -0.123 0.000 0.929 305 K CB -0.408 31.998 32.500 -0.156 0.000 0.714 305 K HN 0.442 nan 8.250 nan 0.000 0.443 306 K N -0.014 120.319 120.400 -0.112 0.000 2.032 306 K HA -0.118 4.202 4.320 0.000 0.000 0.209 306 K C 2.212 178.756 176.600 -0.092 0.000 1.048 306 K CA 1.873 58.096 56.287 -0.106 0.000 0.927 306 K CB -0.376 32.031 32.500 -0.156 0.000 0.712 306 K HN 0.151 nan 8.250 nan 0.000 0.441 307 I N 1.140 121.651 120.570 -0.099 0.000 2.113 307 I HA -0.436 3.734 4.170 0.000 0.000 0.242 307 I C 2.534 178.561 176.117 -0.151 0.000 1.064 307 I CA 1.298 62.509 61.300 -0.148 0.000 1.320 307 I CB -0.547 37.300 38.000 -0.255 0.000 1.028 307 I HN 0.288 nan 8.210 nan 0.000 0.406 308 C N 0.526 119.752 119.300 -0.125 0.000 2.429 308 C HA -0.168 4.293 4.460 0.000 0.000 0.277 308 C C 2.464 177.434 174.990 -0.033 0.000 1.262 308 C CA 0.799 59.766 59.018 -0.085 0.000 1.733 308 C CB -1.115 26.582 27.740 -0.071 0.000 2.010 308 C HN 0.541 nan 8.230 nan 0.000 0.483 309 D N 0.204 120.585 120.400 -0.031 0.000 2.097 309 D HA -0.150 4.490 4.640 0.000 0.000 0.195 309 D C 2.017 178.356 176.300 0.064 0.000 0.989 309 D CA 1.104 55.109 54.000 0.009 0.000 0.827 309 D CB -0.573 40.220 40.800 -0.013 0.000 0.966 309 D HN 0.467 nan 8.370 nan 0.000 0.456 310 M N 0.610 120.235 119.600 0.042 0.000 2.108 310 M HA -0.167 4.313 4.480 0.000 0.000 0.261 310 M C 1.986 178.406 176.300 0.202 0.000 1.066 310 M CA 1.696 57.055 55.300 0.098 0.000 1.107 310 M CB 0.070 32.706 32.600 0.060 0.000 1.356 310 M HN 0.011 nan 8.290 nan 0.000 0.406 311 A N -1.387 121.517 122.820 0.141 0.000 2.015 311 A HA -0.231 4.089 4.320 0.000 0.000 0.219 311 A C 1.734 179.456 177.584 0.230 0.000 1.163 311 A CA 1.884 54.030 52.037 0.183 0.000 0.646 311 A CB -1.088 17.934 19.000 0.037 0.000 0.806 311 A HN 0.699 nan 8.150 nan 0.000 0.448 312 H N 0.164 119.268 119.070 0.058 0.000 2.387 312 H HA -0.091 4.465 4.556 0.000 0.000 0.299 312 H C 1.790 177.113 175.328 -0.008 0.000 1.099 312 H CA 1.754 57.816 56.048 0.023 0.000 1.315 312 H CB -0.319 29.445 29.762 0.002 0.000 1.380 312 H HN 0.163 nan 8.280 nan 0.000 0.513 313 V N -0.290 119.596 119.914 -0.046 0.000 2.546 313 V HA -0.269 3.851 4.120 0.000 0.000 0.254 313 V C 1.069 176.901 176.094 -0.438 0.000 1.076 313 V CA 1.799 63.918 62.300 -0.302 0.000 1.087 313 V CB -0.734 30.853 31.823 -0.394 0.000 0.674 313 V HN 0.489 nan 8.190 nan 0.000 0.470 314 Y N -1.013 119.261 120.300 -0.043 0.000 2.681 314 Y HA 0.337 4.887 4.550 0.000 0.000 0.267 314 Y C 0.617 176.497 175.900 -0.034 0.000 1.166 314 Y CA -0.892 57.191 58.100 -0.028 0.000 1.209 314 Y CB -0.122 38.340 38.460 0.003 0.000 1.161 314 Y HN 0.209 nan 8.280 nan 0.000 0.534 315 D N 0.621 121.035 120.400 0.023 0.000 2.708 315 D HA -0.180 4.460 4.640 0.000 0.000 0.236 315 D C -0.568 175.762 176.300 0.051 0.000 1.146 315 D CA 0.730 54.732 54.000 0.003 0.000 0.662 315 D CB -0.511 40.278 40.800 -0.017 0.000 1.059 315 D HN 0.180 nan 8.370 nan 0.000 0.428 316 K N 0.110 120.564 120.400 0.089 0.000 2.143 316 K HA 0.557 4.878 4.320 0.000 0.000 0.272 316 K C 0.943 177.563 176.600 0.034 0.000 1.001 316 K CA -0.450 55.861 56.287 0.041 0.000 0.915 316 K CB 1.128 33.647 32.500 0.032 0.000 1.047 316 K HN 0.234 nan 8.250 nan 0.000 0.458 317 T N -2.487 112.045 114.554 -0.036 0.000 2.936 317 T HA 0.587 4.938 4.350 0.000 0.000 0.282 317 T C -0.011 174.631 174.700 -0.096 0.000 1.003 317 T CA -0.847 61.222 62.100 -0.051 0.000 1.005 317 T CB 1.226 70.040 68.868 -0.089 0.000 1.097 317 T HN 0.150 nan 8.240 nan 0.000 0.532 318 V N 2.002 121.873 119.914 -0.071 0.000 2.487 318 V HA 0.486 4.606 4.120 0.000 0.000 0.298 318 V C -0.381 175.700 176.094 -0.022 0.000 1.028 318 V CA -0.764 61.516 62.300 -0.033 0.000 0.860 318 V CB 1.446 33.291 31.823 0.036 0.000 0.991 318 V HN 0.982 nan 8.190 nan 0.000 0.427 319 Q N 5.107 124.906 119.800 -0.003 0.000 2.381 319 Q HA 0.357 4.697 4.340 0.000 0.000 0.263 319 Q C -0.833 175.253 176.000 0.144 0.000 1.030 319 Q CA -0.760 55.109 55.803 0.109 0.000 0.772 319 Q CB 1.371 30.222 28.738 0.189 0.000 1.232 319 Q HN 0.611 nan 8.270 nan 0.000 0.476 320 I N 4.139 124.807 120.570 0.165 0.000 2.752 320 I HA -0.099 4.071 4.170 0.000 0.000 0.289 320 I C 0.869 177.058 176.117 0.120 0.000 1.197 320 I CA 0.562 61.941 61.300 0.131 0.000 1.432 320 I CB -0.180 37.886 38.000 0.110 0.000 1.359 320 I HN 0.606 nan 8.210 nan 0.000 0.571 321 H N 6.707 125.841 119.070 0.106 0.000 2.767 321 H HA 0.343 4.900 4.556 0.000 0.000 0.316 321 H C -1.336 174.077 175.328 0.142 0.000 1.059 321 H CA -0.292 55.840 56.048 0.139 0.000 1.461 321 H CB 1.031 30.903 29.762 0.184 0.000 1.475 321 H HN 0.301 nan 8.280 nan 0.000 0.531 322 V N 6.280 125.937 119.914 -0.429 0.000 2.447 322 V HA 0.131 4.251 4.120 0.000 0.000 0.292 322 V C -0.348 175.650 176.094 -0.160 0.000 1.021 322 V CA -0.675 61.494 62.300 -0.219 0.000 0.850 322 V CB 1.209 32.956 31.823 -0.127 0.000 1.005 322 V HN 0.879 nan 8.190 nan 0.000 0.426 323 C N 4.635 123.899 119.300 -0.059 0.000 3.482 323 C HA 0.793 5.253 4.460 0.000 0.000 0.208 323 C C 0.719 175.974 174.990 0.441 0.000 1.306 323 C CA 0.385 59.484 59.018 0.134 0.000 1.254 323 C CB -0.800 26.924 27.740 -0.028 0.000 1.832 323 C HN 1.098 nan 8.230 nan 0.000 0.554 324 G N 0.923 110.015 108.800 0.487 0.000 3.003 324 G HA2 0.709 4.669 3.960 0.000 0.000 0.243 324 G HA3 0.709 4.669 3.960 0.000 0.000 0.243 324 G C 0.150 175.429 174.900 0.632 0.000 1.176 324 G CA 0.308 45.682 45.100 0.458 0.000 0.812 324 G HN 0.778 nan 8.290 nan 0.000 0.584 325 G N -0.689 108.373 108.800 0.435 0.000 2.525 325 G HA2 0.500 4.461 3.960 0.000 0.000 0.287 325 G HA3 0.500 4.461 3.960 0.000 0.000 0.287 325 G C -1.443 173.643 174.900 0.311 0.000 1.350 325 G CA -0.586 44.771 45.100 0.428 0.000 1.039 325 G HN 0.297 nan 8.290 nan 0.000 0.513 326 P HA -0.060 nan 4.420 nan 0.000 0.218 326 P C 1.888 179.313 177.300 0.209 0.000 1.148 326 P CA 0.763 64.001 63.100 0.231 0.000 0.822 326 P CB 0.136 31.965 31.700 0.216 0.000 0.784 327 I N -1.179 119.510 120.570 0.198 0.000 2.179 327 I HA -0.255 3.915 4.170 0.000 0.000 0.242 327 I C 2.486 178.703 176.117 0.166 0.000 1.088 327 I CA 1.563 62.973 61.300 0.183 0.000 1.357 327 I CB -0.777 37.335 38.000 0.186 0.000 1.051 327 I HN 0.024 nan 8.210 nan 0.000 0.409 328 S N 0.210 116.014 115.700 0.172 0.000 2.359 328 S HA -0.244 4.226 4.470 0.000 0.000 0.223 328 S C 2.099 176.775 174.600 0.125 0.000 1.039 328 S CA 2.474 60.767 58.200 0.155 0.000 1.042 328 S CB -0.397 62.910 63.200 0.179 0.000 0.915 328 S HN 0.436 nan 8.310 nan 0.000 0.439 329 T N 2.226 116.857 114.554 0.127 0.000 2.635 329 T HA -0.128 4.222 4.350 0.000 0.000 0.267 329 T C 2.015 176.692 174.700 -0.038 0.000 1.040 329 T CA 1.599 63.737 62.100 0.063 0.000 1.156 329 T CB -0.934 67.973 68.868 0.066 0.000 0.863 329 T HN 0.574 nan 8.240 nan 0.000 0.430 330 A N 1.615 124.437 122.820 0.003 0.000 1.849 330 A HA -0.144 4.177 4.320 0.000 0.000 0.217 330 A C 2.711 180.313 177.584 0.030 0.000 1.202 330 A CA 2.573 54.580 52.037 -0.051 0.000 0.629 330 A CB -1.367 17.682 19.000 0.083 0.000 0.834 330 A HN 0.562 nan 8.150 nan 0.000 0.447 331 V N -2.187 117.803 119.914 0.126 0.000 2.392 331 V HA -0.099 4.021 4.120 0.000 0.000 0.249 331 V C 2.510 178.650 176.094 0.075 0.000 1.059 331 V CA 2.106 64.492 62.300 0.144 0.000 1.051 331 V CB -1.581 30.301 31.823 0.099 0.000 0.658 331 V HN 0.635 nan 8.190 nan 0.000 0.455 332 A N 0.967 123.815 122.820 0.046 0.000 1.877 332 A HA -0.066 4.254 4.320 0.000 0.000 0.216 332 A C 2.268 179.835 177.584 -0.027 0.000 1.186 332 A CA 2.217 54.283 52.037 0.047 0.000 0.620 332 A CB -0.762 18.302 19.000 0.108 0.000 0.822 332 A HN 0.597 nan 8.150 nan 0.000 0.443 333 L N -1.178 119.940 121.223 -0.175 0.000 2.043 333 L HA -0.253 4.088 4.340 0.000 0.000 0.212 333 L C 2.707 179.371 176.870 -0.344 0.000 1.075 333 L CA 1.579 56.191 54.840 -0.381 0.000 0.752 333 L CB -0.949 40.750 42.059 -0.600 0.000 0.891 333 L HN 0.500 nan 8.230 nan 0.000 0.432 334 H N -1.059 117.921 119.070 -0.150 0.000 2.353 334 H HA -0.200 4.357 4.556 0.000 0.000 0.300 334 H C 2.217 177.495 175.328 -0.082 0.000 1.090 334 H CA 1.974 57.977 56.048 -0.075 0.000 1.327 334 H CB -0.119 29.627 29.762 -0.028 0.000 1.383 334 H HN 0.276 nan 8.280 nan 0.000 0.508 335 M N 1.272 120.885 119.600 0.021 0.000 2.099 335 M HA -0.100 4.380 4.480 0.000 0.000 0.262 335 M C 1.895 178.160 176.300 -0.058 0.000 1.067 335 M CA 1.573 56.855 55.300 -0.028 0.000 1.124 335 M CB -0.044 32.539 32.600 -0.028 0.000 1.353 335 M HN 0.116 nan 8.290 nan 0.000 0.410 336 E N -1.262 118.871 120.200 -0.111 0.000 2.265 336 E HA -0.147 4.203 4.350 0.000 0.000 0.196 336 E C 1.679 178.015 176.600 -0.440 0.000 0.996 336 E CA 1.542 57.769 56.400 -0.289 0.000 0.832 336 E CB -0.203 29.226 29.700 -0.452 0.000 0.756 336 E HN 0.545 nan 8.360 nan 0.000 0.491 337 T N 0.280 114.649 114.554 -0.308 0.000 2.896 337 T HA -0.014 4.337 4.350 0.000 0.000 0.263 337 T C 1.901 176.522 174.700 -0.133 0.000 1.050 337 T CA 1.018 62.950 62.100 -0.279 0.000 1.140 337 T CB 0.026 68.695 68.868 -0.332 0.000 0.877 337 T HN 0.238 nan 8.240 nan 0.000 0.457 338 A N 1.624 124.414 122.820 -0.050 0.000 1.903 338 A HA 0.287 4.608 4.320 0.000 0.000 0.213 338 A C 1.185 178.757 177.584 -0.020 0.000 1.185 338 A CA 0.117 52.161 52.037 0.011 0.000 0.628 338 A CB -0.649 18.375 19.000 0.040 0.000 0.830 338 A HN 0.661 nan 8.150 nan 0.000 0.446 339 I N -2.256 118.293 120.570 -0.034 0.000 2.634 339 I HA 0.207 4.377 4.170 0.000 0.000 0.284 339 I C -1.501 174.595 176.117 -0.035 0.000 1.124 339 I CA -1.679 59.597 61.300 -0.041 0.000 1.417 339 I CB 0.431 38.415 38.000 -0.027 0.000 1.396 339 I HN -0.026 nan 8.210 nan 0.000 0.571 340 P HA -0.166 nan 4.420 nan 0.000 0.217 340 P C 0.316 177.583 177.300 -0.055 0.000 1.150 340 P CA 1.378 64.415 63.100 -0.105 0.000 0.832 340 P CB -0.254 31.304 31.700 -0.238 0.000 0.787 341 N N -0.257 118.381 118.700 -0.104 0.000 2.575 341 N HA 0.019 4.759 4.740 0.000 0.000 0.275 341 N C -0.430 175.132 175.510 0.086 0.000 1.202 341 N CA -0.743 52.304 53.050 -0.005 0.000 0.945 341 N CB -1.167 37.322 38.487 0.004 0.000 1.247 341 N HN 0.069 nan 8.380 nan 0.000 0.510 342 F N 0.394 120.337 119.950 -0.011 0.000 2.429 342 F HA 0.286 4.813 4.527 0.000 0.000 0.348 342 F C 1.057 176.895 175.800 0.063 0.000 1.109 342 F CA -0.555 57.461 58.000 0.025 0.000 1.232 342 F CB 1.411 40.427 39.000 0.027 0.000 1.157 342 F HN -0.120 nan 8.300 nan 0.000 0.564 343 V N 6.607 125.995 119.914 -0.878 0.000 2.854 343 V HA 0.455 4.575 4.120 0.000 0.000 0.236 343 V C -0.151 175.375 176.094 -0.948 0.000 1.157 343 V CA 0.599 62.494 62.300 -0.676 0.000 1.187 343 V CB 0.282 31.970 31.823 -0.224 0.000 0.949 343 V HN 0.739 nan 8.190 nan 0.000 0.488 344 I N -0.980 119.001 120.570 -0.983 0.000 2.882 344 I HA 0.376 4.546 4.170 0.000 0.000 0.298 344 I C -1.539 174.745 176.117 0.277 0.000 1.462 344 I CA -0.880 60.333 61.300 -0.144 0.000 1.000 344 I CB 2.148 40.327 38.000 0.298 0.000 1.340 344 I HN 0.453 nan 8.210 nan 0.000 0.462 345 H N 4.410 123.709 119.070 0.382 0.000 2.472 345 H HA 0.404 4.960 4.556 0.000 0.000 0.338 345 H C -0.960 174.272 175.328 -0.159 0.000 1.133 345 H CA -0.340 55.851 56.048 0.239 0.000 1.216 345 H CB 1.542 31.459 29.762 0.260 0.000 1.497 345 H HN 0.516 nan 8.280 nan 0.000 0.500 346 E N 4.867 124.639 120.200 -0.713 0.000 2.130 346 E HA 0.253 4.604 4.350 0.000 0.000 0.284 346 E C -1.491 174.801 176.600 -0.514 0.000 1.018 346 E CA -0.919 54.891 56.400 -0.983 0.000 0.817 346 E CB 0.649 29.994 29.700 -0.592 0.000 1.078 346 E HN 0.460 nan 8.360 nan 0.000 0.396 347 L N 6.353 127.341 121.223 -0.390 0.000 2.298 347 L HA 0.316 4.656 4.340 0.000 0.000 0.284 347 L C -0.994 175.815 176.870 -0.101 0.000 1.013 347 L CA -0.493 54.328 54.840 -0.032 0.000 0.824 347 L CB 1.064 43.220 42.059 0.162 0.000 1.221 347 L HN 0.603 nan 8.230 nan 0.000 0.418 348 H N 3.900 122.946 119.070 -0.040 0.000 2.511 348 H HA 0.234 4.790 4.556 0.000 0.000 0.346 348 H C 0.541 175.785 175.328 -0.140 0.000 1.128 348 H CA -0.320 55.711 56.048 -0.030 0.000 1.342 348 H CB 1.647 31.318 29.762 -0.153 0.000 1.470 348 H HN 0.654 nan 8.280 nan 0.000 0.546 349 R N 1.988 122.487 120.500 -0.002 0.000 2.103 349 R HA -0.207 4.134 4.340 0.000 0.000 0.242 349 R C 1.861 177.997 176.300 -0.274 0.000 1.142 349 R CA 1.969 57.805 56.100 -0.441 0.000 0.960 349 R CB -0.345 29.631 30.300 -0.541 0.000 0.858 349 R HN 0.709 nan 8.270 nan 0.000 0.439 350 Y N -1.400 118.809 120.300 -0.152 0.000 2.352 350 Y HA 0.067 4.617 4.550 0.000 0.000 0.292 350 Y C 1.904 177.784 175.900 -0.032 0.000 1.136 350 Y CA 0.580 58.569 58.100 -0.185 0.000 1.227 350 Y CB -0.717 37.401 38.460 -0.571 0.000 0.991 350 Y HN 0.008 nan 8.280 nan 0.000 0.545 351 A N 1.191 123.505 122.820 -0.844 0.000 2.121 351 A HA -0.002 4.318 4.320 0.000 0.000 0.218 351 A C 2.009 179.551 177.584 -0.069 0.000 1.154 351 A CA 1.442 53.212 52.037 -0.444 0.000 0.679 351 A CB -0.979 17.784 19.000 -0.395 0.000 0.795 351 A HN 0.610 nan 8.150 nan 0.000 0.458 352 L N -0.717 120.459 121.223 -0.079 0.000 2.529 352 L HA 0.210 4.550 4.340 0.000 0.000 0.223 352 L C 0.348 177.212 176.870 -0.010 0.000 1.113 352 L CA -0.200 54.624 54.840 -0.027 0.000 0.861 352 L CB -0.222 41.793 42.059 -0.073 0.000 1.012 352 L HN 0.245 nan 8.230 nan 0.000 0.461 353 L N -0.388 120.852 121.223 0.028 0.000 2.399 353 L HA 0.170 4.510 4.340 0.000 0.000 0.265 353 L C 1.478 178.361 176.870 0.023 0.000 1.089 353 L CA -0.390 54.471 54.840 0.035 0.000 0.802 353 L CB 1.061 43.179 42.059 0.100 0.000 1.180 353 L HN 0.038 nan 8.230 nan 0.000 0.454 354 E N 1.450 121.623 120.200 -0.046 0.000 2.077 354 E HA -0.155 4.195 4.350 0.000 0.000 0.193 354 E C -0.875 175.633 176.600 -0.154 0.000 0.989 354 E CA 1.288 57.640 56.400 -0.080 0.000 0.800 354 E CB -0.808 28.840 29.700 -0.086 0.000 0.746 354 E HN 0.592 nan 8.360 nan 0.000 0.452 355 P HA -0.102 nan 4.420 nan 0.000 0.222 355 P C 0.933 177.969 177.300 -0.441 0.000 1.147 355 P CA 1.116 63.855 63.100 -0.601 0.000 0.790 355 P CB 0.027 30.937 31.700 -1.317 0.000 0.780 356 N N -0.964 117.683 118.700 -0.090 0.000 2.197 356 N HA -0.103 4.637 4.740 0.000 0.000 0.184 356 N C 1.661 177.280 175.510 0.180 0.000 1.030 356 N CA 1.962 55.204 53.050 0.319 0.000 0.851 356 N CB -0.811 38.021 38.487 0.576 0.000 1.003 356 N HN 0.030 nan 8.380 nan 0.000 0.430 357 T N -1.356 113.261 114.554 0.104 0.000 2.904 357 T HA -0.167 4.184 4.350 0.000 0.000 0.267 357 T C 1.687 176.402 174.700 0.026 0.000 1.059 357 T CA 1.235 63.379 62.100 0.074 0.000 1.137 357 T CB -0.550 68.345 68.868 0.046 0.000 0.879 357 T HN 0.481 nan 8.240 nan 0.000 0.467 358 Q N 1.853 121.649 119.800 -0.006 0.000 2.364 358 Q HA -0.122 4.218 4.340 0.000 0.000 0.207 358 Q C 2.117 178.107 176.000 -0.018 0.000 0.970 358 Q CA 1.717 57.501 55.803 -0.032 0.000 0.888 358 Q CB -1.012 27.693 28.738 -0.055 0.000 0.951 358 Q HN 0.721 nan 8.270 nan 0.000 0.469 359 T N -2.356 112.211 114.554 0.022 0.000 2.929 359 T HA -0.012 4.338 4.350 0.000 0.000 0.271 359 T C 0.905 175.614 174.700 0.014 0.000 1.085 359 T CA 0.605 62.731 62.100 0.042 0.000 1.125 359 T CB -0.297 68.638 68.868 0.112 0.000 0.874 359 T HN 0.305 nan 8.240 nan 0.000 0.494 360 C N 0.209 119.506 119.300 -0.005 0.000 2.848 360 C HA 0.538 4.998 4.460 0.000 0.000 0.317 360 C C 1.666 176.571 174.990 -0.141 0.000 1.260 360 C CA -1.093 57.894 59.018 -0.051 0.000 1.656 360 C CB 2.281 30.035 27.740 0.023 0.000 2.174 360 C HN 0.347 nan 8.230 nan 0.000 0.479 361 K N -0.298 119.942 120.400 -0.266 0.000 2.155 361 K HA -0.011 4.309 4.320 0.000 0.000 0.203 361 K C -0.614 175.561 176.600 -0.710 0.000 1.052 361 K CA 1.516 57.469 56.287 -0.557 0.000 0.948 361 K CB 0.054 32.041 32.500 -0.855 0.000 0.728 361 K HN 0.621 nan 8.250 nan 0.000 0.448 362 Y N -0.471 119.752 120.300 -0.129 0.000 2.446 362 Y HA 0.288 4.838 4.550 0.000 0.000 0.345 362 Y C -0.269 175.401 175.900 -0.384 0.000 0.984 362 Y CA -1.534 56.391 58.100 -0.292 0.000 1.058 362 Y CB 1.191 39.419 38.460 -0.386 0.000 1.220 362 Y HN -0.193 nan 8.280 nan 0.000 0.455 363 N N 2.119 120.645 118.700 -0.290 0.000 2.558 363 N HA 0.238 4.978 4.740 0.000 0.000 0.242 363 N C -2.028 173.322 175.510 -0.267 0.000 0.979 363 N CA -0.732 52.200 53.050 -0.197 0.000 0.931 363 N CB 0.087 38.522 38.487 -0.087 0.000 1.122 363 N HN 0.457 nan 8.380 nan 0.000 0.508 364 Y N 3.191 123.572 120.300 0.136 0.000 2.341 364 Y HA 0.466 5.016 4.550 0.000 0.000 0.340 364 Y C 0.204 176.220 175.900 0.194 0.000 0.997 364 Y CA -0.613 57.575 58.100 0.148 0.000 1.149 364 Y CB 1.015 39.564 38.460 0.148 0.000 1.171 364 Y HN 0.189 nan 8.280 nan 0.000 0.494 365 L N 5.982 127.326 121.223 0.202 0.000 2.354 365 L HA 0.624 4.964 4.340 0.000 0.000 0.269 365 L C -2.335 174.397 176.870 -0.230 0.000 1.005 365 L CA -2.293 52.557 54.840 0.018 0.000 0.819 365 L CB 2.386 44.443 42.059 -0.003 0.000 1.311 365 L HN 0.411 nan 8.230 nan 0.000 0.423 366 P HA 0.272 nan 4.420 nan 0.000 0.277 366 P C -1.471 175.665 177.300 -0.273 0.000 1.240 366 P CA -0.550 62.176 63.100 -0.624 0.000 0.798 366 P CB 1.040 32.288 31.700 -0.754 0.000 0.979 367 K N 2.206 122.474 120.400 -0.221 0.000 2.426 367 K HA 0.227 4.547 4.320 0.000 0.000 0.254 367 K C -0.062 176.424 176.600 -0.190 0.000 0.936 367 K CA -0.613 55.576 56.287 -0.164 0.000 0.801 367 K CB 1.162 33.599 32.500 -0.106 0.000 1.139 367 K HN 0.431 nan 8.250 nan 0.000 0.424 368 N N 1.393 119.958 118.700 -0.226 0.000 2.721 368 N HA -0.220 4.521 4.740 0.000 0.000 0.249 368 N C 0.588 175.906 175.510 -0.322 0.000 1.072 368 N CA 1.412 54.309 53.050 -0.255 0.000 0.710 368 N CB -1.086 37.309 38.487 -0.153 0.000 0.993 368 N HN 1.096 nan 8.380 nan 0.000 0.547 369 G N -1.618 106.882 108.800 -0.500 0.000 2.136 369 G HA2 -0.300 3.661 3.960 0.000 0.000 0.242 369 G HA3 -0.300 3.661 3.960 0.000 0.000 0.242 369 G C -0.081 174.752 174.900 -0.111 0.000 0.989 369 G CA 0.666 45.503 45.100 -0.438 0.000 0.682 369 G HN 0.367 nan 8.290 nan 0.000 0.522 370 M N -0.737 118.782 119.600 -0.136 0.000 2.393 370 M HA 0.525 5.006 4.480 0.000 0.000 0.299 370 M C -0.696 175.540 176.300 -0.107 0.000 1.103 370 M CA -0.810 54.459 55.300 -0.052 0.000 0.910 370 M CB 1.960 34.535 32.600 -0.042 0.000 1.659 370 M HN 0.088 nan 8.290 nan 0.000 0.445 371 Y N 0.590 120.835 120.300 -0.093 0.000 2.453 371 Y HA 0.413 4.963 4.550 0.000 0.000 0.326 371 Y C 0.362 176.165 175.900 -0.162 0.000 1.186 371 Y CA -0.299 57.715 58.100 -0.142 0.000 1.200 371 Y CB 1.636 39.938 38.460 -0.264 0.000 1.247 371 Y HN 0.567 nan 8.280 nan 0.000 0.482 372 E N 0.405 120.636 120.200 0.051 0.000 2.263 372 E HA 0.403 4.753 4.350 0.000 0.000 0.264 372 E C -1.452 175.035 176.600 -0.189 0.000 0.923 372 E CA -1.143 55.207 56.400 -0.082 0.000 0.802 372 E CB 2.815 32.480 29.700 -0.058 0.000 1.228 372 E HN 0.291 nan 8.360 nan 0.000 0.417 373 V N 2.697 122.414 119.914 -0.327 0.000 2.775 373 V HA 0.173 4.293 4.120 0.000 0.000 0.299 373 V C -2.222 173.616 176.094 -0.427 0.000 1.062 373 V CA -1.715 60.284 62.300 -0.501 0.000 1.063 373 V CB 0.921 32.356 31.823 -0.646 0.000 0.994 373 V HN 0.526 nan 8.190 nan 0.000 0.483 374 P HA 0.161 nan 4.420 nan 0.000 0.268 374 P C -0.108 177.217 177.300 0.041 0.000 1.208 374 P CA 0.130 62.997 63.100 -0.389 0.000 0.777 374 P CB 0.411 31.768 31.700 -0.573 0.000 0.875 375 E N 0.419 120.681 120.200 0.103 0.000 2.572 375 E HA 0.161 4.511 4.350 0.000 0.000 0.220 375 E C 0.552 177.220 176.600 0.114 0.000 0.945 375 E CA 0.006 56.512 56.400 0.177 0.000 1.070 375 E CB 0.207 29.985 29.700 0.129 0.000 1.090 375 E HN 0.378 nan 8.360 nan 0.000 0.506 376 L N 2.296 123.554 121.223 0.058 0.000 2.472 376 L HA 0.174 4.514 4.340 0.000 0.000 0.260 376 L C -2.044 174.841 176.870 0.025 0.000 1.209 376 L CA -1.670 53.172 54.840 0.004 0.000 0.817 376 L CB -0.296 41.702 42.059 -0.101 0.000 1.106 376 L HN -0.236 nan 8.230 nan 0.000 0.479 377 P HA 0.050 nan 4.420 nan 0.000 0.266 377 P C 0.364 177.666 177.300 0.004 0.000 1.193 377 P CA 0.891 64.000 63.100 0.014 0.000 0.770 377 P CB 0.489 32.207 31.700 0.029 0.000 0.836 378 G N 2.623 111.405 108.800 -0.029 0.000 2.547 378 G HA2 -0.322 3.638 3.960 0.000 0.000 0.271 378 G HA3 -0.322 3.638 3.960 0.000 0.000 0.271 378 G C 0.897 175.738 174.900 -0.098 0.000 1.209 378 G CA 0.250 45.327 45.100 -0.037 0.000 0.959 378 G HN 0.636 nan 8.290 nan 0.000 0.563 379 I N -0.754 119.802 120.570 -0.023 0.000 2.928 379 I HA 0.421 4.591 4.170 0.000 0.000 0.266 379 I C 1.839 178.055 176.117 0.164 0.000 1.234 379 I CA 1.285 62.579 61.300 -0.010 0.000 1.483 379 I CB -0.347 37.709 38.000 0.094 0.000 1.097 379 I HN 2.399 nan 8.210 nan 0.000 0.455 380 G N 1.162 110.038 108.800 0.126 0.000 2.160 380 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 380 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 380 G C -0.149 174.896 174.900 0.241 0.000 1.022 380 G CA 0.493 45.666 45.100 0.121 0.000 0.741 380 G HN 0.679 nan 8.290 nan 0.000 0.508 381 Q N -0.547 119.407 119.800 0.257 0.000 2.386 381 Q HA 0.662 5.003 4.340 0.000 0.000 0.274 381 Q C -1.052 174.977 176.000 0.050 0.000 1.011 381 Q CA -0.457 55.529 55.803 0.305 0.000 0.867 381 Q CB 1.422 30.338 28.738 0.297 0.000 1.409 381 Q HN 0.437 nan 8.270 nan 0.000 0.395 382 E N 2.144 122.269 120.200 -0.126 0.000 2.372 382 E HA 0.407 4.758 4.350 0.000 0.000 0.279 382 E C -0.851 175.447 176.600 -0.504 0.000 0.946 382 E CA -0.804 55.157 56.400 -0.733 0.000 0.769 382 E CB 1.677 30.951 29.700 -0.710 0.000 1.230 382 E HN 0.548 nan 8.360 nan 0.000 0.442 383 L N 1.938 122.826 121.223 -0.558 0.000 2.483 383 L HA 0.120 4.460 4.340 0.000 0.000 0.276 383 L C 1.077 177.856 176.870 -0.152 0.000 1.213 383 L CA 0.072 54.818 54.840 -0.156 0.000 0.843 383 L CB -0.010 42.099 42.059 0.083 0.000 1.107 383 L HN 0.681 nan 8.230 nan 0.000 0.487 384 T N -1.688 112.811 114.554 -0.091 0.000 2.860 384 T HA 0.057 4.407 4.350 0.000 0.000 0.299 384 T C 1.014 175.704 174.700 -0.018 0.000 1.045 384 T CA -0.765 61.286 62.100 -0.081 0.000 1.071 384 T CB 1.189 70.010 68.868 -0.077 0.000 0.985 384 T HN 0.539 nan 8.240 nan 0.000 0.537 385 E N 0.671 120.863 120.200 -0.014 0.000 2.110 385 E HA -0.163 4.187 4.350 0.000 0.000 0.193 385 E C 1.920 178.528 176.600 0.013 0.000 0.988 385 E CA 1.387 57.796 56.400 0.016 0.000 0.804 385 E CB -0.219 29.487 29.700 0.009 0.000 0.745 385 E HN 0.954 nan 8.360 nan 0.000 0.458 386 E N 0.142 120.340 120.200 -0.003 0.000 2.077 386 E HA -0.146 4.205 4.350 0.000 0.000 0.193 386 E C 1.850 178.455 176.600 0.007 0.000 0.989 386 E CA 1.595 57.993 56.400 -0.003 0.000 0.800 386 E CB 0.128 29.819 29.700 -0.016 0.000 0.746 386 E HN 0.080 nan 8.360 nan 0.000 0.452 387 T N 0.650 115.211 114.554 0.011 0.000 2.737 387 T HA -0.132 4.218 4.350 0.000 0.000 0.265 387 T C 1.836 176.562 174.700 0.042 0.000 1.038 387 T CA 1.526 63.642 62.100 0.026 0.000 1.144 387 T CB -0.124 68.764 68.868 0.034 0.000 0.866 387 T HN 0.213 nan 8.240 nan 0.000 0.434 388 M N 0.808 120.441 119.600 0.056 0.000 2.159 388 M HA -0.088 4.392 4.480 0.000 0.000 0.263 388 M C 2.321 178.647 176.300 0.043 0.000 1.063 388 M CA 1.350 56.691 55.300 0.067 0.000 1.110 388 M CB -0.374 32.285 32.600 0.098 0.000 1.374 388 M HN 0.068 nan 8.290 nan 0.000 0.411 389 K N 1.382 121.801 120.400 0.032 0.000 2.063 389 K HA -0.178 4.142 4.320 0.000 0.000 0.208 389 K C 1.644 178.254 176.600 0.018 0.000 1.048 389 K CA 1.565 57.865 56.287 0.021 0.000 0.928 389 K CB -0.532 31.977 32.500 0.014 0.000 0.713 389 K HN 0.552 nan 8.250 nan 0.000 0.442 390 K N 0.254 120.665 120.400 0.018 0.000 2.417 390 K HA 0.163 4.483 4.320 0.000 0.000 0.196 390 K C 0.054 176.666 176.600 0.020 0.000 1.023 390 K CA -0.033 56.264 56.287 0.015 0.000 1.122 390 K CB 0.513 33.019 32.500 0.011 0.000 0.850 390 K HN -0.227 nan 8.250 nan 0.000 0.521 391 S N 3.232 118.948 115.700 0.026 0.000 2.457 391 S HA 0.314 4.784 4.470 0.000 0.000 0.289 391 S C -2.534 172.078 174.600 0.020 0.000 1.163 391 S CA -1.366 56.851 58.200 0.028 0.000 1.078 391 S CB 1.191 64.415 63.200 0.040 0.000 0.987 391 S HN 0.103 nan 8.310 nan 0.000 0.482 392 P HA 0.158 nan 4.420 nan 0.000 0.263 392 P C -0.731 176.571 177.300 0.004 0.000 1.195 392 P CA 0.104 63.208 63.100 0.007 0.000 0.762 392 P CB 0.261 31.962 31.700 0.003 0.000 0.799 393 T N 4.169 118.723 114.554 0.001 0.000 2.886 393 T HA 0.547 4.897 4.350 0.000 0.000 0.292 393 T C 0.041 174.735 174.700 -0.010 0.000 1.012 393 T CA -0.403 61.695 62.100 -0.003 0.000 0.982 393 T CB 0.846 69.715 68.868 0.002 0.000 1.018 393 T HN 0.155 nan 8.240 nan 0.000 0.451 394 I N 2.420 122.981 120.570 -0.016 0.000 2.377 394 I HA 0.409 4.579 4.170 0.000 0.000 0.293 394 I C 0.099 176.201 176.117 -0.024 0.000 0.987 394 I CA -0.596 60.693 61.300 -0.020 0.000 1.185 394 I CB 1.741 39.727 38.000 -0.024 0.000 1.341 394 I HN 0.493 nan 8.210 nan 0.000 0.455 395 T N 5.533 120.074 114.554 -0.022 0.000 2.786 395 T HA 0.414 4.764 4.350 0.000 0.000 0.283 395 T C -0.299 174.385 174.700 -0.026 0.000 0.992 395 T CA -0.429 61.656 62.100 -0.026 0.000 0.954 395 T CB 1.649 70.503 68.868 -0.023 0.000 0.934 395 T HN 0.155 nan 8.240 nan 0.000 0.440 396 V N 5.980 125.876 119.914 -0.030 0.000 2.394 396 V HA 0.618 4.739 4.120 0.000 0.000 0.282 396 V C 0.181 176.258 176.094 -0.027 0.000 1.031 396 V CA -0.553 61.730 62.300 -0.028 0.000 0.881 396 V CB 1.059 32.863 31.823 -0.032 0.000 0.982 396 V HN 0.856 nan 8.190 nan 0.000 0.451 397 K N 0.000 120.387 120.400 -0.022 0.000 2.780 397 K HA 0.000 4.320 4.320 0.000 0.000 0.191 397 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 397 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543