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 1lnz_1_A DATA FIRST_RESID 2 DATA SEQUENCE FVDQVKVYVK GGDGGNGXVA FRREKYVPKG GPAGGDGGKG GDVVFEVDEG DATA SEQUENCE LRTLXDFRYK KHFKAIRGEH GXSKNQHGRN ADDXVIKVPP GTVVTDDDTK DATA SEQUENCE QVIADLTEHG QRAVIARGGR GGRGNSRFAT PANPAPQLSE NGEPGKERYI DATA SEQUENCE VLELKVLADV GLVGFPSVGK STLLSVVSSA KPKIADYHFT TLVPNLGXVE DATA SEQUENCE TDDGRSFVXA DLPGLIEGAH QGVGLGHQFL RHIERTRVIV HVIDXSGLEG DATA SEQUENCE RDPYDDYLTI NQELSEYNLR LTERPQIIVA NKXDXPEAAE NLEAFKEKLT DATA SEQUENCE DDYPVFPISA VTREGLRELL FEVANQLENT PEFPLYDEEE L 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.784 175.800 -0.027 0.000 0.967 2 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 2 F CB 0.000 39.006 39.000 0.010 0.000 1.145 3 V N -1.208 118.797 119.914 0.153 0.000 2.888 3 V HA 0.774 4.894 4.120 0.000 0.000 0.309 3 V C -1.596 174.538 176.094 0.066 0.000 1.114 3 V CA -0.504 61.842 62.300 0.077 0.000 0.940 3 V CB 2.081 33.921 31.823 0.028 0.000 1.021 3 V HN 0.739 nan 8.190 nan 0.000 0.426 4 D N 2.256 122.682 120.400 0.043 0.000 2.193 4 D HA 0.542 5.183 4.640 0.000 0.000 0.249 4 D C -0.767 175.543 176.300 0.016 0.000 1.034 4 D CA -0.071 53.949 54.000 0.033 0.000 0.902 4 D CB 2.092 42.908 40.800 0.027 0.000 1.182 4 D HN 0.791 nan 8.370 nan 0.000 0.436 5 Q N 1.217 121.029 119.800 0.019 0.000 2.271 5 Q HA 0.538 4.878 4.340 0.000 0.000 0.268 5 Q C -1.375 174.636 176.000 0.018 0.000 1.021 5 Q CA -0.931 54.877 55.803 0.008 0.000 0.802 5 Q CB 2.559 31.305 28.738 0.013 0.000 1.282 5 Q HN 0.218 nan 8.270 nan 0.000 0.431 6 V N 1.154 121.070 119.914 0.003 0.000 2.760 6 V HA 0.512 4.632 4.120 0.000 0.000 0.309 6 V C -0.698 175.418 176.094 0.036 0.000 1.077 6 V CA -1.071 61.250 62.300 0.035 0.000 0.910 6 V CB 2.164 34.025 31.823 0.064 0.000 1.008 6 V HN 0.604 nan 8.190 nan 0.000 0.424 7 K N 2.447 122.897 120.400 0.083 0.000 2.164 7 K HA 0.886 5.206 4.320 0.000 0.000 0.258 7 K C -0.841 175.863 176.600 0.173 0.000 0.951 7 K CA -0.605 55.751 56.287 0.115 0.000 0.844 7 K CB 2.276 34.847 32.500 0.119 0.000 1.099 7 K HN 0.755 nan 8.250 nan 0.000 0.435 8 V N -0.696 119.345 119.914 0.213 0.000 3.206 8 V HA 0.463 4.583 4.120 0.000 0.000 0.305 8 V C -1.787 174.452 176.094 0.242 0.000 1.257 8 V CA -1.176 61.283 62.300 0.265 0.000 1.057 8 V CB 1.476 33.583 31.823 0.474 0.000 1.075 8 V HN 0.780 nan 8.190 nan 0.000 0.443 9 Y N 2.491 122.802 120.300 0.017 0.000 2.331 9 Y HA 0.791 5.341 4.550 0.000 0.000 0.338 9 Y C -0.409 175.532 175.900 0.067 0.000 0.992 9 Y CA -0.618 57.387 58.100 -0.158 0.000 1.121 9 Y CB 1.725 40.000 38.460 -0.309 0.000 1.184 9 Y HN 0.882 nan 8.280 nan 0.000 0.469 10 V N 3.755 123.336 119.914 -0.555 0.000 2.604 10 V HA 0.669 4.789 4.120 0.000 0.000 0.305 10 V C -1.125 174.600 176.094 -0.614 0.000 1.043 10 V CA -1.216 60.887 62.300 -0.329 0.000 0.888 10 V CB 1.690 33.440 31.823 -0.122 0.000 0.995 10 V HN 0.810 nan 8.190 nan 0.000 0.429 11 K N 2.470 122.686 120.400 -0.307 0.000 2.535 11 K HA 0.676 4.997 4.320 0.000 0.000 0.250 11 K C 0.173 176.739 176.600 -0.057 0.000 0.948 11 K CA -0.237 55.928 56.287 -0.203 0.000 0.796 11 K CB 2.081 34.527 32.500 -0.091 0.000 1.216 11 K HN 1.181 nan 8.250 nan 0.000 0.432 12 G N 1.376 110.140 108.800 -0.059 0.000 2.634 12 G HA2 0.364 4.324 3.960 0.000 0.000 0.255 12 G HA3 0.364 4.324 3.960 0.000 0.000 0.255 12 G C -0.041 174.857 174.900 -0.003 0.000 1.205 12 G CA -0.511 44.574 45.100 -0.025 0.000 0.884 12 G HN 0.632 nan 8.290 nan 0.000 0.549 13 G N -0.760 108.041 108.800 0.001 0.000 2.442 13 G HA2 0.292 4.252 3.960 0.000 0.000 0.249 13 G HA3 0.292 4.252 3.960 0.000 0.000 0.249 13 G C 0.500 175.400 174.900 0.000 0.000 1.263 13 G CA -0.245 44.856 45.100 0.003 0.000 0.846 13 G HN 0.462 nan 8.290 nan 0.000 0.555 14 D N 0.858 121.261 120.400 0.005 0.000 2.219 14 D HA 0.069 4.709 4.640 0.000 0.000 0.205 14 D C 1.637 177.940 176.300 0.006 0.000 0.970 14 D CA 1.714 55.721 54.000 0.012 0.000 0.851 14 D CB -0.050 40.766 40.800 0.026 0.000 0.943 14 D HN 0.985 nan 8.370 nan 0.000 0.488 15 G N 0.052 108.843 108.800 -0.016 0.000 3.307 15 G HA2 0.060 4.020 3.960 0.000 0.000 0.686 15 G HA3 0.060 4.020 3.960 0.000 0.000 0.686 15 G C 0.401 175.296 174.900 -0.008 0.000 0.983 15 G CA -0.455 44.635 45.100 -0.017 0.000 0.804 15 G HN 0.394 nan 8.290 nan 0.000 0.531 16 G N 1.885 110.654 108.800 -0.051 0.000 2.391 16 G HA2 0.362 4.322 3.960 0.000 0.000 0.234 16 G HA3 0.362 4.322 3.960 0.000 0.000 0.234 16 G C 0.382 175.402 174.900 0.200 0.000 1.284 16 G CA -0.099 45.000 45.100 -0.002 0.000 0.873 16 G HN 0.860 nan 8.290 nan 0.000 0.549 17 N N 0.644 119.618 118.700 0.458 0.000 2.514 17 N HA 0.312 5.052 4.740 0.000 0.000 0.277 17 N C 0.924 176.530 175.510 0.160 0.000 1.126 17 N CA 0.121 53.305 53.050 0.224 0.000 0.978 17 N CB 1.558 40.096 38.487 0.086 0.000 1.106 17 N HN 0.619 nan 8.380 nan 0.000 0.461 21 A N 4.196 126.806 122.820 -0.351 0.000 2.567 21 A HA 1.078 5.398 4.320 0.000 0.000 0.289 21 A C -1.875 175.307 177.584 -0.670 0.000 1.177 21 A CA -0.606 51.270 52.037 -0.268 0.000 0.694 21 A CB 1.987 20.919 19.000 -0.114 0.000 1.292 21 A HN 0.731 nan 8.150 nan 0.000 0.425 22 F N -0.392 119.562 119.950 0.007 0.000 2.631 22 F HA 0.524 5.051 4.527 0.000 0.000 0.308 22 F C 0.165 175.967 175.800 0.003 0.000 1.097 22 F CA -0.759 57.246 58.000 0.008 0.000 0.952 22 F CB 1.622 40.627 39.000 0.008 0.000 1.307 22 F HN 0.390 nan 8.300 nan 0.000 0.450 23 R N 2.018 122.626 120.500 0.180 0.000 2.296 23 R HA 0.320 4.660 4.340 0.000 0.000 0.323 23 R C -0.479 175.883 176.300 0.104 0.000 1.067 23 R CA -0.154 56.006 56.100 0.100 0.000 0.946 23 R CB 0.320 30.661 30.300 0.069 0.000 0.991 23 R HN 0.619 nan 8.270 nan 0.000 0.448 24 R N 2.156 122.702 120.500 0.077 0.000 2.587 24 R HA 0.174 4.514 4.340 0.000 0.000 0.283 24 R C 0.102 176.422 176.300 0.034 0.000 1.472 24 R CA -0.219 55.914 56.100 0.055 0.000 1.578 24 R CB 1.109 31.442 30.300 0.056 0.000 1.130 24 R HN 0.711 nan 8.270 nan 0.000 0.602 25 E N 0.496 120.712 120.200 0.028 0.000 2.314 25 E HA 0.325 4.675 4.350 0.000 0.000 0.262 25 E C 0.656 177.264 176.600 0.014 0.000 1.093 25 E CA -0.188 56.223 56.400 0.019 0.000 0.908 25 E CB 0.289 29.999 29.700 0.017 0.000 1.091 25 E HN 0.489 nan 8.360 nan 0.000 0.425 26 K N -0.530 119.876 120.400 0.010 0.000 2.706 26 K HA 0.350 4.670 4.320 0.000 0.000 0.217 26 K C 1.057 177.661 176.600 0.006 0.000 1.019 26 K CA 0.821 57.112 56.287 0.007 0.000 1.181 26 K CB -1.740 30.763 32.500 0.006 0.000 0.940 26 K HN 1.250 nan 8.250 nan 0.000 0.491 27 Y N -1.191 119.113 120.300 0.007 0.000 2.581 27 Y HA 0.462 5.012 4.550 0.000 0.000 0.346 27 Y C 2.238 178.141 175.900 0.004 0.000 1.147 27 Y CA 0.290 58.394 58.100 0.007 0.000 1.353 27 Y CB -1.567 36.898 38.460 0.009 0.000 1.187 27 Y HN 1.266 nan 8.280 nan 0.000 0.505 28 V N -2.550 117.366 119.914 0.002 0.000 1.738 28 V HA -0.146 3.974 4.120 0.000 0.000 0.060 28 V C -0.733 175.360 176.094 -0.002 0.000 0.534 28 V CA 2.371 64.671 62.300 -0.000 0.000 1.490 28 V CB -2.222 29.601 31.823 -0.000 0.000 1.715 28 V HN 1.394 nan 8.190 nan 0.000 0.814 29 P HA 0.915 nan 4.420 nan 0.000 0.297 29 P C -1.150 176.149 177.300 -0.002 0.000 1.287 29 P CA -0.166 62.932 63.100 -0.003 0.000 1.085 29 P CB 2.216 33.916 31.700 0.001 0.000 1.558 30 K N -0.663 119.732 120.400 -0.009 0.000 2.527 30 K HA 0.800 5.120 4.320 0.000 0.000 0.260 30 K C -0.318 176.275 176.600 -0.011 0.000 0.937 30 K CA 0.123 56.404 56.287 -0.010 0.000 0.826 30 K CB 2.143 34.620 32.500 -0.039 0.000 1.359 30 K HN 1.330 nan 8.250 nan 0.000 0.434 31 G N -0.721 108.098 108.800 0.031 0.000 2.334 31 G HA2 0.379 4.339 3.960 0.000 0.000 0.566 31 G HA3 0.379 4.339 3.960 0.000 0.000 0.566 31 G C -0.568 174.437 174.900 0.175 0.000 1.413 31 G CA 0.314 45.461 45.100 0.078 0.000 0.993 31 G HN 1.076 nan 8.290 nan 0.000 0.642 32 G N 0.778 109.741 108.800 0.270 0.000 3.448 32 G HA2 0.409 4.369 3.960 0.000 0.000 0.685 32 G HA3 0.409 4.369 3.960 0.000 0.000 0.685 32 G C -1.962 173.056 174.900 0.196 0.000 1.151 32 G CA 0.028 45.245 45.100 0.195 0.000 1.023 32 G HN 1.077 nan 8.290 nan 0.000 0.499 33 P HA 0.363 nan 4.420 nan 0.000 0.265 33 P C 0.619 177.840 177.300 -0.131 0.000 1.187 33 P CA 0.853 63.852 63.100 -0.168 0.000 0.766 33 P CB 1.473 33.116 31.700 -0.094 0.000 0.820 34 A N 2.236 124.922 122.820 -0.223 0.000 2.716 34 A HA 0.393 4.713 4.320 0.000 0.000 0.252 34 A C 0.922 178.422 177.584 -0.140 0.000 1.144 34 A CA 0.159 52.116 52.037 -0.133 0.000 0.995 34 A CB -0.171 18.778 19.000 -0.085 0.000 1.252 34 A HN 0.582 nan 8.150 nan 0.000 0.593 35 G N 0.674 109.375 108.800 -0.166 0.000 2.358 35 G HA2 0.475 4.435 3.960 0.000 0.000 0.273 35 G HA3 0.475 4.435 3.960 0.000 0.000 0.273 35 G C 0.467 175.346 174.900 -0.035 0.000 1.215 35 G CA 0.430 45.468 45.100 -0.104 0.000 0.910 35 G HN 0.627 nan 8.290 nan 0.000 0.467 36 G N 2.026 110.799 108.800 -0.044 0.000 2.537 36 G HA2 0.442 4.402 3.960 0.000 0.000 0.273 36 G HA3 0.442 4.402 3.960 0.000 0.000 0.273 36 G C -0.426 174.609 174.900 0.226 0.000 1.189 36 G CA -0.508 44.593 45.100 0.002 0.000 0.881 36 G HN 0.527 nan 8.290 nan 0.000 0.535 37 D N -0.828 119.904 120.400 0.553 0.000 2.383 37 D HA 0.483 5.123 4.640 0.000 0.000 0.248 37 D C 0.892 177.298 176.300 0.176 0.000 1.170 37 D CA 0.220 54.366 54.000 0.243 0.000 0.977 37 D CB 1.000 41.823 40.800 0.038 0.000 1.120 37 D HN 0.489 nan 8.370 nan 0.000 0.481 38 G N -1.511 107.356 108.800 0.112 0.000 2.451 38 G HA2 0.538 4.498 3.960 0.000 0.000 0.303 38 G HA3 0.538 4.498 3.960 0.000 0.000 0.303 38 G C 0.073 175.004 174.900 0.051 0.000 1.166 38 G CA -0.658 44.501 45.100 0.098 0.000 0.884 38 G HN 0.402 nan 8.290 nan 0.000 0.514 39 G N -0.529 108.289 108.800 0.031 0.000 2.425 39 G HA2 0.480 4.440 3.960 0.000 0.000 0.302 39 G HA3 0.480 4.440 3.960 0.000 0.000 0.302 39 G C 0.062 174.958 174.900 -0.006 0.000 1.159 39 G CA -0.696 44.408 45.100 0.008 0.000 0.865 39 G HN 0.720 nan 8.290 nan 0.000 0.515 40 K N 0.728 121.123 120.400 -0.010 0.000 2.436 40 K HA 0.301 4.621 4.320 0.000 0.000 0.275 40 K C 0.960 177.550 176.600 -0.016 0.000 0.999 40 K CA 0.005 56.285 56.287 -0.012 0.000 0.980 40 K CB 0.216 32.708 32.500 -0.013 0.000 0.919 40 K HN 0.482 nan 8.250 nan 0.000 0.484 41 G N 1.885 110.676 108.800 -0.015 0.000 2.634 41 G HA2 0.325 4.285 3.960 0.000 0.000 0.255 41 G HA3 0.325 4.285 3.960 0.000 0.000 0.255 41 G C -0.059 174.833 174.900 -0.013 0.000 1.205 41 G CA -0.441 44.649 45.100 -0.018 0.000 0.884 41 G HN 0.768 nan 8.290 nan 0.000 0.549 42 G N -0.812 107.983 108.800 -0.009 0.000 2.537 42 G HA2 0.468 4.428 3.960 0.000 0.000 0.273 42 G HA3 0.468 4.428 3.960 0.000 0.000 0.273 42 G C -0.819 174.079 174.900 -0.004 0.000 1.189 42 G CA -0.425 44.673 45.100 -0.003 0.000 0.881 42 G HN 0.458 nan 8.290 nan 0.000 0.535 43 D N -0.669 119.728 120.400 -0.005 0.000 2.181 43 D HA 0.379 5.019 4.640 0.000 0.000 0.248 43 D C -0.111 176.190 176.300 0.002 0.000 1.020 43 D CA -0.253 53.739 54.000 -0.014 0.000 0.891 43 D CB 2.090 42.876 40.800 -0.024 0.000 1.187 43 D HN 0.060 nan 8.370 nan 0.000 0.443 44 V N 2.102 122.008 119.914 -0.013 0.000 2.385 44 V HA 0.276 4.396 4.120 0.000 0.000 0.269 44 V C 0.083 176.176 176.094 -0.001 0.000 1.043 44 V CA -0.448 61.867 62.300 0.025 0.000 0.906 44 V CB 1.197 33.027 31.823 0.013 0.000 0.995 44 V HN 0.242 nan 8.190 nan 0.000 0.467 45 V N 5.528 125.494 119.914 0.086 0.000 2.604 45 V HA 0.543 4.663 4.120 0.000 0.000 0.305 45 V C -0.598 175.687 176.094 0.319 0.000 1.043 45 V CA -0.723 61.634 62.300 0.095 0.000 0.888 45 V CB 1.871 33.724 31.823 0.050 0.000 0.995 45 V HN 0.555 nan 8.190 nan 0.000 0.429 46 F N 2.492 122.401 119.950 -0.068 0.000 2.421 46 F HA 0.646 5.173 4.527 0.000 0.000 0.337 46 F C 0.330 176.097 175.800 -0.055 0.000 1.105 46 F CA -1.271 56.690 58.000 -0.064 0.000 1.049 46 F CB 1.570 40.522 39.000 -0.080 0.000 1.139 46 F HN 0.607 nan 8.300 nan 0.000 0.479 47 E N 1.936 122.186 120.200 0.084 0.000 2.272 47 E HA 0.543 4.893 4.350 0.000 0.000 0.269 47 E C -1.739 174.844 176.600 -0.029 0.000 0.877 47 E CA -0.655 55.748 56.400 0.006 0.000 0.755 47 E CB 2.297 31.979 29.700 -0.030 0.000 1.192 47 E HN 0.340 nan 8.360 nan 0.000 0.422 48 V N 3.281 123.171 119.914 -0.040 0.000 2.686 48 V HA 0.198 4.318 4.120 0.000 0.000 0.295 48 V C -0.256 175.807 176.094 -0.051 0.000 1.055 48 V CA 0.153 62.438 62.300 -0.025 0.000 1.050 48 V CB 1.335 33.158 31.823 0.000 0.000 0.984 48 V HN 0.685 nan 8.190 nan 0.000 0.482 49 D N 2.557 122.988 120.400 0.051 0.000 2.386 49 D HA 0.235 4.875 4.640 0.000 0.000 0.247 49 D C 0.747 177.167 176.300 0.201 0.000 1.336 49 D CA -0.480 53.621 54.000 0.168 0.000 0.976 49 D CB 1.429 42.273 40.800 0.073 0.000 1.257 49 D HN 0.577 nan 8.370 nan 0.000 0.570 50 E N 1.777 122.150 120.200 0.289 0.000 2.233 50 E HA -0.147 4.203 4.350 0.000 0.000 0.199 50 E C 1.894 178.513 176.600 0.032 0.000 1.004 50 E CA 1.165 57.611 56.400 0.075 0.000 0.819 50 E CB 0.113 29.784 29.700 -0.048 0.000 0.738 50 E HN 0.650 nan 8.360 nan 0.000 0.478 51 G N 0.603 109.429 108.800 0.042 0.000 2.501 51 G HA2 -0.163 3.797 3.960 0.000 0.000 0.220 51 G HA3 -0.163 3.797 3.960 0.000 0.000 0.220 51 G C 0.625 175.543 174.900 0.030 0.000 1.114 51 G CA 0.337 45.452 45.100 0.025 0.000 0.757 51 G HN 0.063 nan 8.290 nan 0.000 0.559 52 L N -0.635 120.610 121.223 0.036 0.000 2.360 52 L HA 0.494 4.834 4.340 0.000 0.000 0.271 52 L C 1.381 178.272 176.870 0.035 0.000 1.057 52 L CA -0.715 54.142 54.840 0.029 0.000 0.803 52 L CB 1.762 43.834 42.059 0.021 0.000 1.207 52 L HN 0.229 nan 8.230 nan 0.000 0.445 53 R N -0.720 119.803 120.500 0.039 0.000 2.568 53 R HA 0.192 4.532 4.340 0.000 0.000 0.254 53 R C 0.080 176.403 176.300 0.038 0.000 0.925 53 R CA -0.074 56.052 56.100 0.045 0.000 1.025 53 R CB 0.585 30.928 30.300 0.072 0.000 1.428 53 R HN 0.632 nan 8.270 nan 0.000 0.573 54 T N -1.133 113.438 114.554 0.028 0.000 2.906 54 T HA 0.615 4.965 4.350 0.000 0.000 0.295 54 T C -0.221 174.500 174.700 0.035 0.000 1.075 54 T CA -0.886 61.225 62.100 0.019 0.000 1.005 54 T CB 2.096 70.960 68.868 -0.008 0.000 1.136 54 T HN 0.004 nan 8.240 nan 0.000 0.498 58 F N 1.185 121.126 119.950 -0.015 0.000 2.738 58 F HA 0.139 4.666 4.527 0.000 0.000 0.301 58 F C 1.968 177.820 175.800 0.087 0.000 1.269 58 F CA 0.696 58.762 58.000 0.109 0.000 1.441 58 F CB 0.080 39.121 39.000 0.069 0.000 1.101 58 F HN -0.160 nan 8.300 nan 0.000 0.545 59 R N -1.488 119.089 120.500 0.127 0.000 2.369 59 R HA 0.184 4.525 4.340 0.000 0.000 0.210 59 R C 1.285 177.793 176.300 0.347 0.000 0.881 59 R CA 0.559 56.766 56.100 0.178 0.000 1.031 59 R CB -0.186 30.170 30.300 0.092 0.000 1.184 59 R HN 0.393 nan 8.270 nan 0.000 0.581 60 Y N 0.571 120.897 120.300 0.043 0.000 2.462 60 Y HA 0.206 4.756 4.550 0.000 0.000 0.261 60 Y C -0.275 175.626 175.900 0.002 0.000 1.146 60 Y CA -0.314 57.796 58.100 0.017 0.000 1.283 60 Y CB 0.591 39.050 38.460 -0.001 0.000 1.090 60 Y HN -0.206 nan 8.280 nan 0.000 0.526 61 K N 0.219 120.708 120.400 0.149 0.000 2.690 61 K HA 0.311 4.631 4.320 0.000 0.000 0.264 61 K C -1.279 175.273 176.600 -0.081 0.000 1.040 61 K CA -0.777 55.504 56.287 -0.010 0.000 0.946 61 K CB 0.916 33.356 32.500 -0.100 0.000 1.268 61 K HN -0.029 nan 8.250 nan 0.000 0.473 62 K N 2.121 122.457 120.400 -0.105 0.000 2.861 62 K HA 0.259 4.579 4.320 0.000 0.000 0.210 62 K C -0.566 175.760 176.600 -0.458 0.000 1.112 62 K CA -0.743 55.489 56.287 -0.092 0.000 1.076 62 K CB 0.175 32.671 32.500 -0.007 0.000 0.853 62 K HN 0.501 nan 8.250 nan 0.000 0.463 63 H N 0.861 119.691 119.070 -0.401 0.000 3.108 63 H HA 0.223 4.780 4.556 0.000 0.000 0.301 63 H C -1.436 173.633 175.328 -0.433 0.000 1.139 63 H CA -0.885 55.058 56.048 -0.175 0.000 1.552 63 H CB 0.353 30.060 29.762 -0.091 0.000 1.663 63 H HN 0.093 nan 8.280 nan 0.000 0.517 64 F N 2.390 122.491 119.950 0.253 0.000 2.375 64 F HA 0.398 4.925 4.527 0.000 0.000 0.361 64 F C 0.424 176.299 175.800 0.125 0.000 1.117 64 F CA -0.714 57.388 58.000 0.170 0.000 1.037 64 F CB 1.396 40.497 39.000 0.168 0.000 1.192 64 F HN 0.025 nan 8.300 nan 0.000 0.452 65 K N 2.593 123.130 120.400 0.229 0.000 2.394 65 K HA 0.741 5.061 4.320 0.000 0.000 0.260 65 K C -0.305 176.365 176.600 0.118 0.000 0.967 65 K CA -0.671 55.711 56.287 0.158 0.000 0.855 65 K CB 1.986 34.574 32.500 0.148 0.000 1.101 65 K HN 0.686 nan 8.250 nan 0.000 0.433 66 A N 3.655 126.528 122.820 0.088 0.000 2.313 66 A HA 0.357 4.677 4.320 0.000 0.000 0.261 66 A C 0.202 177.811 177.584 0.041 0.000 1.090 66 A CA -0.484 51.590 52.037 0.062 0.000 0.807 66 A CB 0.147 19.172 19.000 0.042 0.000 1.055 66 A HN 0.757 nan 8.150 nan 0.000 0.492 67 I N 0.449 121.036 120.570 0.028 0.000 2.836 67 I HA 0.142 4.312 4.170 0.000 0.000 0.285 67 I C 1.051 177.164 176.117 -0.007 0.000 1.174 67 I CA -0.052 61.254 61.300 0.011 0.000 1.405 67 I CB 0.671 38.675 38.000 0.005 0.000 1.385 67 I HN 0.850 nan 8.210 nan 0.000 0.594 68 R N 3.951 124.436 120.500 -0.026 0.000 2.490 68 R HA 0.526 4.866 4.340 0.000 0.000 0.278 68 R C 0.244 176.494 176.300 -0.083 0.000 1.069 68 R CA -0.580 55.488 56.100 -0.053 0.000 1.080 68 R CB 0.318 30.572 30.300 -0.076 0.000 1.030 68 R HN 0.675 nan 8.270 nan 0.000 0.491 69 G N 0.784 109.535 108.800 -0.082 0.000 2.716 69 G HA2 -0.019 3.942 3.960 0.000 0.000 0.251 69 G HA3 -0.019 3.942 3.960 0.000 0.000 0.251 69 G C -0.835 173.975 174.900 -0.149 0.000 1.224 69 G CA -0.629 44.422 45.100 -0.081 0.000 0.891 69 G HN 0.779 nan 8.290 nan 0.000 0.561 70 E N -0.569 119.575 120.200 -0.094 0.000 2.331 70 E HA 0.134 4.485 4.350 0.000 0.000 0.272 70 E C -0.218 176.350 176.600 -0.053 0.000 1.036 70 E CA -0.655 55.689 56.400 -0.093 0.000 0.864 70 E CB 0.354 30.044 29.700 -0.017 0.000 1.035 70 E HN 0.469 nan 8.360 nan 0.000 0.408 71 H N 1.982 121.067 119.070 0.025 0.000 2.629 71 H HA 0.164 4.720 4.556 0.000 0.000 0.357 71 H C 0.598 175.944 175.328 0.031 0.000 1.121 71 H CA 0.268 56.331 56.048 0.026 0.000 1.406 71 H CB 1.096 30.870 29.762 0.019 0.000 1.456 71 H HN 0.724 nan 8.280 nan 0.000 0.579 75 K N 0.807 121.171 120.400 -0.060 0.000 3.160 75 K HA -0.164 4.156 4.320 0.000 0.000 0.280 75 K C 0.095 176.630 176.600 -0.108 0.000 1.154 75 K CA 0.920 57.170 56.287 -0.062 0.000 0.822 75 K CB -2.617 29.854 32.500 -0.048 0.000 1.239 75 K HN 0.901 nan 8.250 nan 0.000 0.489 76 N N 0.311 118.927 118.700 -0.140 0.000 2.661 76 N HA -0.219 4.521 4.740 0.000 0.000 0.249 76 N C -0.108 175.130 175.510 -0.454 0.000 1.142 76 N CA 1.869 54.776 53.050 -0.239 0.000 0.727 76 N CB -0.524 37.864 38.487 -0.164 0.000 1.099 76 N HN 0.795 nan 8.380 nan 0.000 0.558 77 Q N 0.299 119.910 119.800 -0.314 0.000 2.294 77 Q HA 0.258 4.598 4.340 0.000 0.000 0.257 77 Q C -0.322 175.510 176.000 -0.280 0.000 0.955 77 Q CA -0.369 55.254 55.803 -0.299 0.000 0.936 77 Q CB 0.865 29.530 28.738 -0.121 0.000 1.188 77 Q HN 0.212 nan 8.270 nan 0.000 0.420 78 H N 1.935 121.008 119.070 0.004 0.000 2.505 78 H HA 0.340 4.896 4.556 0.000 0.000 0.355 78 H C 0.405 175.740 175.328 0.012 0.000 1.179 78 H CA -0.165 55.889 56.048 0.009 0.000 1.343 78 H CB 1.078 30.843 29.762 0.004 0.000 1.501 78 H HN 0.875 nan 8.280 nan 0.000 0.569 79 G N 1.101 109.990 108.800 0.149 0.000 2.476 79 G HA2 0.332 4.292 3.960 0.000 0.000 0.269 79 G HA3 0.332 4.292 3.960 0.000 0.000 0.269 79 G C 0.023 174.959 174.900 0.059 0.000 1.195 79 G CA -0.651 44.497 45.100 0.080 0.000 0.843 79 G HN 0.404 nan 8.290 nan 0.000 0.545 80 R N 0.533 121.054 120.500 0.034 0.000 2.560 80 R HA 0.200 4.540 4.340 0.000 0.000 0.270 80 R C -0.032 176.271 176.300 0.005 0.000 1.074 80 R CA -0.617 55.495 56.100 0.020 0.000 1.140 80 R CB 0.352 30.661 30.300 0.014 0.000 1.073 80 R HN 0.407 nan 8.270 nan 0.000 0.527 81 N N 0.883 119.583 118.700 0.000 0.000 2.452 81 N HA 0.150 4.890 4.740 0.000 0.000 0.266 81 N C -0.622 174.883 175.510 -0.008 0.000 1.175 81 N CA 0.065 53.111 53.050 -0.007 0.000 0.945 81 N CB 1.033 39.515 38.487 -0.008 0.000 1.063 81 N HN 0.670 nan 8.380 nan 0.000 0.472 82 A N 2.330 125.141 122.820 -0.014 0.000 2.520 82 A HA 0.059 4.379 4.320 0.000 0.000 0.235 82 A C -0.014 177.566 177.584 -0.005 0.000 1.065 82 A CA -0.191 51.839 52.037 -0.013 0.000 0.764 82 A CB 0.122 19.111 19.000 -0.019 0.000 1.002 82 A HN 0.579 nan 8.150 nan 0.000 0.502 83 D N 1.506 121.906 120.400 -0.001 0.000 2.399 83 D HA 0.211 4.851 4.640 0.000 0.000 0.241 83 D C 0.123 176.429 176.300 0.008 0.000 1.133 83 D CA 0.209 54.211 54.000 0.004 0.000 0.890 83 D CB 0.523 41.327 40.800 0.006 0.000 1.201 83 D HN 0.453 nan 8.370 nan 0.000 0.432 87 I N 3.445 124.004 120.570 -0.019 0.000 2.389 87 I HA 0.510 4.680 4.170 0.000 0.000 0.288 87 I C -0.149 175.837 176.117 -0.218 0.000 0.999 87 I CA -0.868 60.324 61.300 -0.180 0.000 1.129 87 I CB 1.982 39.742 38.000 -0.401 0.000 1.288 87 I HN 0.422 nan 8.210 nan 0.000 0.444 88 K N 5.512 125.806 120.400 -0.176 0.000 2.339 88 K HA 0.434 4.754 4.320 0.000 0.000 0.286 88 K C -0.610 175.919 176.600 -0.119 0.000 1.050 88 K CA -0.110 56.102 56.287 -0.125 0.000 0.956 88 K CB 0.912 33.360 32.500 -0.086 0.000 0.990 88 K HN 0.470 nan 8.250 nan 0.000 0.475 89 V N 1.377 121.248 119.914 -0.073 0.000 2.962 89 V HA 0.709 4.829 4.120 0.000 0.000 0.313 89 V C -2.682 173.418 176.094 0.010 0.000 1.099 89 V CA -3.100 59.193 62.300 -0.012 0.000 0.971 89 V CB 1.962 33.727 31.823 -0.096 0.000 1.028 89 V HN 0.509 nan 8.190 nan 0.000 0.430 90 P HA 0.342 nan 4.420 nan 0.000 0.270 90 P C -2.751 174.562 177.300 0.022 0.000 1.223 90 P CA -1.016 62.101 63.100 0.028 0.000 0.785 90 P CB -0.231 31.485 31.700 0.027 0.000 0.923 91 P HA 0.112 nan 4.420 nan 0.000 0.271 91 P C 0.676 177.983 177.300 0.011 0.000 1.218 91 P CA 1.047 64.163 63.100 0.027 0.000 0.780 91 P CB 0.193 31.913 31.700 0.033 0.000 0.901 92 G N 1.106 109.911 108.800 0.008 0.000 2.143 92 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 92 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 92 G C 0.143 175.039 174.900 -0.007 0.000 0.991 92 G CA -0.123 44.975 45.100 -0.002 0.000 0.689 92 G HN 0.561 nan 8.290 nan 0.000 0.522 93 T N 0.663 115.215 114.554 -0.004 0.000 2.794 93 T HA 0.483 4.833 4.350 0.000 0.000 0.296 93 T C 0.411 175.106 174.700 -0.009 0.000 0.949 93 T CA -0.153 61.939 62.100 -0.013 0.000 1.101 93 T CB 2.135 70.992 68.868 -0.020 0.000 0.905 93 T HN 0.381 nan 8.240 nan 0.000 0.516 94 V N 5.101 125.003 119.914 -0.021 0.000 2.370 94 V HA 0.348 4.468 4.120 0.000 0.000 0.283 94 V C 0.058 176.133 176.094 -0.031 0.000 1.023 94 V CA -0.727 61.560 62.300 -0.022 0.000 0.857 94 V CB 1.564 33.373 31.823 -0.024 0.000 0.985 94 V HN 0.673 nan 8.190 nan 0.000 0.443 95 V N 4.850 124.742 119.914 -0.037 0.000 2.394 95 V HA 0.680 4.800 4.120 0.000 0.000 0.282 95 V C 0.310 176.362 176.094 -0.070 0.000 1.031 95 V CA -0.295 61.968 62.300 -0.062 0.000 0.881 95 V CB 1.735 33.490 31.823 -0.113 0.000 0.982 95 V HN 1.026 nan 8.190 nan 0.000 0.451 96 T N -0.076 114.443 114.554 -0.059 0.000 2.900 96 T HA 0.460 4.810 4.350 0.000 0.000 0.295 96 T C -0.937 173.741 174.700 -0.036 0.000 1.044 96 T CA -0.792 61.281 62.100 -0.045 0.000 0.995 96 T CB 2.020 70.871 68.868 -0.027 0.000 1.072 96 T HN 0.488 nan 8.240 nan 0.000 0.473 97 D N 0.967 121.349 120.400 -0.030 0.000 2.343 97 D HA 0.172 4.812 4.640 0.000 0.000 0.255 97 D C 0.411 176.724 176.300 0.021 0.000 1.187 97 D CA -0.340 53.654 54.000 -0.009 0.000 0.875 97 D CB 1.237 42.028 40.800 -0.015 0.000 1.136 97 D HN 0.663 nan 8.370 nan 0.000 0.469 98 D N 2.622 123.056 120.400 0.056 0.000 2.370 98 D HA -0.036 4.604 4.640 0.000 0.000 0.256 98 D C -0.179 176.155 176.300 0.056 0.000 1.197 98 D CA 0.653 54.691 54.000 0.065 0.000 0.922 98 D CB 0.279 41.146 40.800 0.111 0.000 0.911 98 D HN 0.419 nan 8.370 nan 0.000 0.517 99 D N -2.821 117.607 120.400 0.048 0.000 2.900 99 D HA -0.033 4.607 4.640 0.000 0.000 0.175 99 D C 1.480 177.793 176.300 0.022 0.000 1.476 99 D CA 0.696 54.720 54.000 0.040 0.000 1.488 99 D CB -0.140 40.697 40.800 0.062 0.000 1.426 99 D HN 0.110 nan 8.370 nan 0.000 0.295 100 T N -0.196 114.369 114.554 0.018 0.000 3.163 100 T HA -0.013 4.337 4.350 0.000 0.000 0.260 100 T C 0.342 175.042 174.700 0.000 0.000 1.156 100 T CA 0.183 62.287 62.100 0.006 0.000 1.072 100 T CB -0.243 68.625 68.868 -0.000 0.000 0.937 100 T HN -0.079 nan 8.240 nan 0.000 0.528 101 K N 1.392 121.793 120.400 0.003 0.000 3.777 101 K HA -0.192 4.128 4.320 0.000 0.000 0.276 101 K C -0.194 176.400 176.600 -0.010 0.000 0.877 101 K CA 0.632 56.918 56.287 -0.002 0.000 0.724 101 K CB -1.565 30.935 32.500 -0.001 0.000 1.589 101 K HN 0.811 nan 8.250 nan 0.000 0.444 102 Q N -0.630 119.161 119.800 -0.016 0.000 2.458 102 Q HA 0.453 4.793 4.340 0.000 0.000 0.282 102 Q C -0.891 175.090 176.000 -0.032 0.000 1.106 102 Q CA -0.897 54.892 55.803 -0.022 0.000 0.814 102 Q CB 2.227 30.951 28.738 -0.023 0.000 1.425 102 Q HN 0.097 nan 8.270 nan 0.000 0.437 103 V N 4.625 124.520 119.914 -0.033 0.000 2.389 103 V HA 0.099 4.219 4.120 0.000 0.000 0.264 103 V C 1.097 177.160 176.094 -0.053 0.000 1.049 103 V CA 0.329 62.604 62.300 -0.041 0.000 0.932 103 V CB 0.566 32.369 31.823 -0.033 0.000 1.011 103 V HN 0.777 nan 8.190 nan 0.000 0.475 104 I N 3.648 124.174 120.570 -0.073 0.000 2.480 104 I HA 0.206 4.376 4.170 0.000 0.000 0.251 104 I C 1.053 177.115 176.117 -0.092 0.000 1.124 104 I CA 1.053 62.295 61.300 -0.097 0.000 1.444 104 I CB 0.144 38.056 38.000 -0.147 0.000 1.098 104 I HN 0.698 nan 8.210 nan 0.000 0.428 105 A N -0.047 122.724 122.820 -0.082 0.000 2.605 105 A HA 0.443 4.763 4.320 0.000 0.000 0.294 105 A C -1.569 175.993 177.584 -0.038 0.000 1.062 105 A CA -0.480 51.521 52.037 -0.060 0.000 0.682 105 A CB 1.343 20.301 19.000 -0.070 0.000 1.278 105 A HN 0.026 nan 8.150 nan 0.000 0.410 106 D N 2.111 122.497 120.400 -0.024 0.000 2.517 106 D HA 0.384 5.024 4.640 0.000 0.000 0.301 106 D C -0.624 175.672 176.300 -0.006 0.000 1.202 106 D CA -0.058 53.932 54.000 -0.015 0.000 0.910 106 D CB 0.004 40.794 40.800 -0.017 0.000 1.021 106 D HN 0.481 nan 8.370 nan 0.000 0.499 107 L N 1.542 122.767 121.223 0.004 0.000 2.534 107 L HA 0.185 4.525 4.340 0.000 0.000 0.271 107 L C 1.649 178.525 176.870 0.011 0.000 1.178 107 L CA 0.297 55.145 54.840 0.013 0.000 0.907 107 L CB 0.601 42.680 42.059 0.034 0.000 1.164 107 L HN 0.301 nan 8.230 nan 0.000 0.482 108 T N -2.066 112.495 114.554 0.012 0.000 3.028 108 T HA 0.206 4.556 4.350 0.000 0.000 0.262 108 T C 0.430 175.146 174.700 0.026 0.000 0.916 108 T CA -0.415 61.694 62.100 0.014 0.000 0.873 108 T CB 0.329 69.201 68.868 0.007 0.000 1.232 108 T HN 0.483 nan 8.240 nan 0.000 0.529 109 E N 1.260 121.478 120.200 0.029 0.000 2.202 109 E HA 0.415 4.765 4.350 0.000 0.000 0.272 109 E C -1.138 175.506 176.600 0.073 0.000 0.951 109 E CA -0.918 55.511 56.400 0.049 0.000 0.813 109 E CB 1.372 31.093 29.700 0.035 0.000 1.151 109 E HN 0.384 nan 8.360 nan 0.000 0.398 110 H N 0.264 119.333 119.070 -0.002 0.000 2.886 110 H HA 0.174 4.730 4.556 0.000 0.000 0.329 110 H C 1.141 176.469 175.328 -0.000 0.000 1.044 110 H CA 1.899 57.946 56.048 -0.002 0.000 1.456 110 H CB 0.421 30.181 29.762 -0.004 0.000 1.464 110 H HN 0.717 nan 8.280 nan 0.000 0.573 111 G N 3.255 111.772 108.800 -0.471 0.000 2.284 111 G HA2 -0.335 3.625 3.960 0.000 0.000 0.247 111 G HA3 -0.335 3.625 3.960 0.000 0.000 0.247 111 G C 0.521 175.340 174.900 -0.135 0.000 1.012 111 G CA 0.282 45.190 45.100 -0.319 0.000 0.618 111 G HN 0.836 nan 8.290 nan 0.000 0.521 112 Q N 1.688 121.443 119.800 -0.076 0.000 2.255 112 Q HA 0.343 4.683 4.340 0.000 0.000 0.280 112 Q C 0.895 176.880 176.000 -0.025 0.000 1.068 112 Q CA 0.103 55.886 55.803 -0.033 0.000 0.911 112 Q CB 0.215 28.948 28.738 -0.009 0.000 1.157 112 Q HN 0.740 nan 8.270 nan 0.000 0.380 113 R N 1.878 122.367 120.500 -0.018 0.000 2.892 113 R HA 0.908 5.248 4.340 0.000 0.000 0.265 113 R C -1.646 174.654 176.300 -0.000 0.000 1.025 113 R CA -0.883 55.218 56.100 0.002 0.000 0.982 113 R CB 1.594 31.892 30.300 -0.004 0.000 1.185 113 R HN 0.458 nan 8.270 nan 0.000 0.484 114 A N 1.100 123.924 122.820 0.007 0.000 2.547 114 A HA 0.443 4.763 4.320 0.000 0.000 0.297 114 A C -1.101 176.442 177.584 -0.068 0.000 1.056 114 A CA -0.801 51.216 52.037 -0.034 0.000 0.688 114 A CB 2.121 21.092 19.000 -0.048 0.000 1.282 114 A HN 0.400 nan 8.150 nan 0.000 0.400 115 V N 4.194 124.059 119.914 -0.082 0.000 2.439 115 V HA 0.089 4.209 4.120 0.000 0.000 0.271 115 V C 0.762 176.753 176.094 -0.172 0.000 1.040 115 V CA 0.023 62.262 62.300 -0.103 0.000 1.002 115 V CB 0.419 32.197 31.823 -0.075 0.000 1.000 115 V HN 0.768 nan 8.190 nan 0.000 0.477 116 I N 3.900 124.317 120.570 -0.255 0.000 2.556 116 I HA 0.275 4.445 4.170 0.000 0.000 0.251 116 I C 1.154 177.113 176.117 -0.263 0.000 1.105 116 I CA 0.867 61.941 61.300 -0.378 0.000 1.436 116 I CB -0.445 37.096 38.000 -0.765 0.000 1.139 116 I HN 0.630 nan 8.210 nan 0.000 0.438 117 A N 2.520 125.220 122.820 -0.201 0.000 2.457 117 A HA 0.554 4.874 4.320 0.000 0.000 0.283 117 A C 0.097 177.621 177.584 -0.101 0.000 1.166 117 A CA -0.698 51.247 52.037 -0.153 0.000 0.740 117 A CB 0.553 19.450 19.000 -0.172 0.000 1.181 117 A HN 0.326 nan 8.150 nan 0.000 0.446 118 R N 1.755 122.206 120.500 -0.082 0.000 2.539 118 R HA 0.607 4.947 4.340 0.000 0.000 0.275 118 R C 0.437 176.712 176.300 -0.042 0.000 1.077 118 R CA 0.160 56.226 56.100 -0.056 0.000 1.097 118 R CB 0.749 31.020 30.300 -0.049 0.000 1.018 118 R HN 0.613 nan 8.270 nan 0.000 0.483 119 G N 0.682 109.464 108.800 -0.030 0.000 2.476 119 G HA2 0.422 4.382 3.960 0.000 0.000 0.269 119 G HA3 0.422 4.382 3.960 0.000 0.000 0.269 119 G C -0.115 174.776 174.900 -0.015 0.000 1.195 119 G CA -0.631 44.457 45.100 -0.019 0.000 0.843 119 G HN 0.753 nan 8.290 nan 0.000 0.545 120 G N -0.143 108.653 108.800 -0.008 0.000 2.636 120 G HA2 0.402 4.362 3.960 0.000 0.000 0.246 120 G HA3 0.402 4.362 3.960 0.000 0.000 0.246 120 G C 0.321 175.220 174.900 -0.002 0.000 1.216 120 G CA -0.654 44.444 45.100 -0.002 0.000 0.854 120 G HN 0.688 nan 8.290 nan 0.000 0.572 121 R N -0.359 120.142 120.500 0.001 0.000 2.582 121 R HA 0.349 4.689 4.340 0.000 0.000 0.271 121 R C 0.916 177.223 176.300 0.010 0.000 1.078 121 R CA 0.040 56.140 56.100 0.000 0.000 1.127 121 R CB 0.569 30.869 30.300 -0.000 0.000 1.038 121 R HN 0.546 nan 8.270 nan 0.000 0.500 122 G N -0.027 108.778 108.800 0.008 0.000 2.483 122 G HA2 0.302 4.262 3.960 0.000 0.000 0.248 122 G HA3 0.302 4.262 3.960 0.000 0.000 0.248 122 G C -0.087 174.838 174.900 0.041 0.000 1.248 122 G CA -0.516 44.598 45.100 0.024 0.000 0.838 122 G HN 0.608 nan 8.290 nan 0.000 0.566 123 G N 0.809 109.650 108.800 0.069 0.000 2.370 123 G HA2 0.431 4.391 3.960 0.000 0.000 0.272 123 G HA3 0.431 4.391 3.960 0.000 0.000 0.272 123 G C 0.296 175.259 174.900 0.105 0.000 1.208 123 G CA -0.652 44.500 45.100 0.087 0.000 0.856 123 G HN 0.650 nan 8.290 nan 0.000 0.500 124 R N 1.046 121.625 120.500 0.130 0.000 2.491 124 R HA 0.312 4.652 4.340 0.000 0.000 0.283 124 R C 1.136 177.582 176.300 0.244 0.000 1.072 124 R CA 0.213 56.401 56.100 0.146 0.000 1.048 124 R CB 0.862 31.215 30.300 0.088 0.000 0.983 124 R HN 0.572 nan 8.270 nan 0.000 0.450 125 G N 1.022 109.935 108.800 0.188 0.000 2.580 125 G HA2 -0.081 3.879 3.960 0.000 0.000 0.278 125 G HA3 -0.081 3.879 3.960 0.000 0.000 0.278 125 G C 0.902 175.948 174.900 0.245 0.000 1.212 125 G CA -0.602 44.600 45.100 0.171 0.000 0.939 125 G HN 0.812 nan 8.290 nan 0.000 0.513 126 N N -0.382 118.399 118.700 0.136 0.000 2.149 126 N HA -0.167 4.573 4.740 0.000 0.000 0.188 126 N C 1.821 177.412 175.510 0.135 0.000 1.019 126 N CA 1.740 54.884 53.050 0.157 0.000 0.857 126 N CB -0.708 37.738 38.487 -0.068 0.000 0.997 126 N HN 0.268 nan 8.380 nan 0.000 0.426 127 S N 0.424 116.141 115.700 0.028 0.000 2.462 127 S HA -0.076 4.394 4.470 0.000 0.000 0.243 127 S C 1.733 176.329 174.600 -0.008 0.000 1.003 127 S CA 0.976 59.180 58.200 0.006 0.000 0.970 127 S CB -0.166 63.037 63.200 0.004 0.000 0.762 127 S HN 0.351 nan 8.310 nan 0.000 0.510 128 R N 0.036 120.509 120.500 -0.044 0.000 2.173 128 R HA 0.246 4.587 4.340 0.000 0.000 0.208 128 R C 0.624 176.661 176.300 -0.438 0.000 1.035 128 R CA 0.613 56.542 56.100 -0.285 0.000 1.004 128 R CB -0.205 29.809 30.300 -0.477 0.000 0.917 128 R HN 0.388 nan 8.270 nan 0.000 0.462 129 F N 0.247 120.197 119.950 -0.001 0.000 2.663 129 F HA 0.417 4.944 4.527 0.000 0.000 0.299 129 F C 0.503 176.311 175.800 0.013 0.000 1.143 129 F CA -0.626 57.378 58.000 0.006 0.000 1.387 129 F CB -0.205 38.799 39.000 0.007 0.000 1.019 129 F HN -0.132 nan 8.300 nan 0.000 0.523 130 A N 0.775 123.655 122.820 0.099 0.000 2.328 130 A HA 0.605 4.925 4.320 0.000 0.000 0.284 130 A C 0.490 178.108 177.584 0.057 0.000 1.160 130 A CA 0.029 52.119 52.037 0.087 0.000 0.818 130 A CB 0.082 19.122 19.000 0.066 0.000 1.087 130 A HN 0.285 nan 8.150 nan 0.000 0.504 131 T N -0.198 114.395 114.554 0.065 0.000 2.864 131 T HA 0.646 4.996 4.350 0.000 0.000 0.289 131 T C -2.446 172.280 174.700 0.043 0.000 1.082 131 T CA -1.538 60.589 62.100 0.046 0.000 1.009 131 T CB 1.441 70.339 68.868 0.049 0.000 1.234 131 T HN 0.144 nan 8.240 nan 0.000 0.526 132 P HA 0.132 nan 4.420 nan 0.000 0.218 132 P C 0.930 178.249 177.300 0.031 0.000 1.149 132 P CA 1.067 64.184 63.100 0.029 0.000 0.817 132 P CB -0.122 31.591 31.700 0.022 0.000 0.785 133 A N -1.550 121.290 122.820 0.033 0.000 2.411 133 A HA 0.180 4.500 4.320 0.000 0.000 0.251 133 A C 0.755 178.364 177.584 0.041 0.000 1.317 133 A CA 0.238 52.294 52.037 0.032 0.000 0.904 133 A CB -0.879 18.138 19.000 0.028 0.000 0.993 133 A HN 0.037 nan 8.150 nan 0.000 0.504 134 N N -0.644 118.087 118.700 0.052 0.000 2.820 134 N HA 0.145 4.885 4.740 0.000 0.000 0.209 134 N C -2.755 172.806 175.510 0.086 0.000 1.406 134 N CA -0.738 52.353 53.050 0.068 0.000 0.916 134 N CB 0.570 39.104 38.487 0.079 0.000 1.532 134 N HN -0.115 nan 8.380 nan 0.000 0.559 135 P HA -0.011 nan 4.420 nan 0.000 0.217 135 P C -0.223 177.162 177.300 0.142 0.000 1.148 135 P CA 1.110 64.263 63.100 0.088 0.000 0.828 135 P CB 0.348 32.086 31.700 0.064 0.000 0.783 136 A N -0.513 122.409 122.820 0.171 0.000 2.802 136 A HA 0.428 4.748 4.320 0.000 0.000 0.344 136 A C -2.501 175.274 177.584 0.319 0.000 1.215 136 A CA -1.466 50.773 52.037 0.336 0.000 0.821 136 A CB 0.157 19.267 19.000 0.184 0.000 1.099 136 A HN 0.006 nan 8.150 nan 0.000 0.479 137 P HA 0.213 nan 4.420 nan 0.000 0.278 137 P C -0.467 176.952 177.300 0.197 0.000 1.238 137 P CA -0.027 63.184 63.100 0.186 0.000 0.794 137 P CB 1.391 33.191 31.700 0.167 0.000 0.955 138 Q N 1.244 121.121 119.800 0.128 0.000 2.179 138 Q HA 0.268 4.608 4.340 0.000 0.000 0.213 138 Q C 0.333 176.322 176.000 -0.019 0.000 0.833 138 Q CA -0.187 55.678 55.803 0.103 0.000 0.990 138 Q CB 0.340 29.138 28.738 0.100 0.000 1.132 138 Q HN 0.523 nan 8.270 nan 0.000 0.493 139 L N 0.872 122.041 121.223 -0.091 0.000 2.371 139 L HA 0.363 4.703 4.340 0.000 0.000 0.272 139 L C 0.409 177.068 176.870 -0.351 0.000 1.124 139 L CA -0.203 54.451 54.840 -0.309 0.000 0.816 139 L CB 1.156 42.884 42.059 -0.552 0.000 1.129 139 L HN -0.081 nan 8.230 nan 0.000 0.448 140 S N 2.026 117.506 115.700 -0.366 0.000 2.550 140 S HA 0.404 4.874 4.470 0.000 0.000 0.270 140 S C -1.221 173.284 174.600 -0.158 0.000 1.145 140 S CA -0.848 57.245 58.200 -0.179 0.000 0.852 140 S CB 1.910 65.067 63.200 -0.072 0.000 1.119 140 S HN 0.652 nan 8.310 nan 0.000 0.465 141 E N 1.657 121.862 120.200 0.009 0.000 2.166 141 E HA 0.415 4.765 4.350 0.000 0.000 0.275 141 E C -0.849 175.780 176.600 0.048 0.000 0.941 141 E CA -0.751 55.677 56.400 0.046 0.000 0.784 141 E CB 1.017 30.812 29.700 0.158 0.000 1.115 141 E HN 0.564 nan 8.360 nan 0.000 0.399 142 N N 0.287 119.007 118.700 0.033 0.000 2.493 142 N HA 0.256 4.996 4.740 0.000 0.000 0.275 142 N C -0.237 175.310 175.510 0.063 0.000 1.186 142 N CA -0.138 52.940 53.050 0.047 0.000 0.978 142 N CB 1.119 39.626 38.487 0.033 0.000 1.184 142 N HN 0.508 nan 8.380 nan 0.000 0.487 143 G N -0.060 108.789 108.800 0.082 0.000 2.491 143 G HA2 0.010 3.970 3.960 0.000 0.000 0.238 143 G HA3 0.010 3.970 3.960 0.000 0.000 0.238 143 G C -0.145 174.784 174.900 0.048 0.000 1.277 143 G CA -0.279 44.861 45.100 0.068 0.000 0.851 143 G HN 0.570 nan 8.290 nan 0.000 0.573 144 E N 2.918 123.140 120.200 0.036 0.000 2.344 144 E HA 0.098 4.448 4.350 0.000 0.000 0.270 144 E C -1.909 174.705 176.600 0.024 0.000 1.021 144 E CA -1.654 54.762 56.400 0.028 0.000 0.887 144 E CB 0.874 30.586 29.700 0.020 0.000 0.997 144 E HN 0.214 nan 8.360 nan 0.000 0.429 145 P HA 0.013 nan 4.420 nan 0.000 0.268 145 P C -0.120 177.188 177.300 0.013 0.000 1.204 145 P CA -0.122 62.992 63.100 0.024 0.000 0.768 145 P CB 0.667 32.385 31.700 0.029 0.000 0.842 146 G N 3.518 112.325 108.800 0.011 0.000 2.442 146 G HA2 0.206 4.166 3.960 0.000 0.000 0.249 146 G HA3 0.206 4.166 3.960 0.000 0.000 0.249 146 G C 0.106 174.998 174.900 -0.014 0.000 1.263 146 G CA -0.600 44.498 45.100 -0.005 0.000 0.846 146 G HN 0.606 nan 8.290 nan 0.000 0.555 147 K N 1.264 121.644 120.400 -0.033 0.000 2.326 147 K HA 0.235 4.555 4.320 0.000 0.000 0.275 147 K C -0.042 176.503 176.600 -0.091 0.000 1.018 147 K CA -0.227 56.032 56.287 -0.046 0.000 0.962 147 K CB 0.904 33.372 32.500 -0.053 0.000 0.953 147 K HN 0.671 nan 8.250 nan 0.000 0.475 148 E N 3.294 123.439 120.200 -0.092 0.000 2.238 148 E HA 0.422 4.772 4.350 0.000 0.000 0.267 148 E C -0.954 175.526 176.600 -0.199 0.000 0.887 148 E CA -1.261 55.010 56.400 -0.215 0.000 0.769 148 E CB 1.924 31.581 29.700 -0.072 0.000 1.187 148 E HN 0.811 nan 8.360 nan 0.000 0.416 149 R N 1.951 122.234 120.500 -0.363 0.000 2.663 149 R HA 0.271 4.611 4.340 0.000 0.000 0.267 149 R C -1.824 174.306 176.300 -0.282 0.000 1.038 149 R CA -0.872 55.111 56.100 -0.196 0.000 0.886 149 R CB 0.951 31.180 30.300 -0.119 0.000 1.249 149 R HN 0.604 nan 8.270 nan 0.000 0.463 150 Y N 2.629 122.942 120.300 0.023 0.000 2.326 150 Y HA 0.442 4.992 4.550 0.000 0.000 0.337 150 Y C 0.599 176.508 175.900 0.014 0.000 1.023 150 Y CA -0.411 57.732 58.100 0.071 0.000 1.143 150 Y CB 1.340 39.870 38.460 0.116 0.000 1.183 150 Y HN 0.496 nan 8.280 nan 0.000 0.485 151 I N 0.275 120.916 120.570 0.118 0.000 3.067 151 I HA 0.932 5.102 4.170 0.000 0.000 0.312 151 I C -1.351 174.804 176.117 0.063 0.000 1.073 151 I CA -1.414 59.914 61.300 0.046 0.000 1.016 151 I CB 2.215 40.184 38.000 -0.052 0.000 1.227 151 I HN 0.173 nan 8.210 nan 0.000 0.456 152 V N 3.058 122.982 119.914 0.016 0.000 2.686 152 V HA 0.462 4.582 4.120 0.000 0.000 0.306 152 V C -0.370 175.701 176.094 -0.038 0.000 1.065 152 V CA -0.537 61.765 62.300 0.004 0.000 0.894 152 V CB 1.651 33.481 31.823 0.013 0.000 1.004 152 V HN 0.545 nan 8.190 nan 0.000 0.424 153 L N 3.334 124.510 121.223 -0.080 0.000 2.282 153 L HA 0.672 5.012 4.340 0.000 0.000 0.288 153 L C -0.048 176.770 176.870 -0.086 0.000 1.033 153 L CA -0.380 54.385 54.840 -0.124 0.000 0.807 153 L CB 1.556 43.427 42.059 -0.313 0.000 1.209 153 L HN 0.653 nan 8.230 nan 0.000 0.423 154 E N 2.967 123.131 120.200 -0.060 0.000 2.212 154 E HA 0.669 5.019 4.350 0.000 0.000 0.268 154 E C -1.444 175.136 176.600 -0.034 0.000 0.902 154 E CA -0.827 55.551 56.400 -0.036 0.000 0.779 154 E CB 3.102 32.788 29.700 -0.024 0.000 1.172 154 E HN 0.273 nan 8.360 nan 0.000 0.409 155 L N 1.839 123.050 121.223 -0.020 0.000 2.455 155 L HA 0.392 4.732 4.340 0.000 0.000 0.264 155 L C -1.488 175.381 176.870 -0.002 0.000 0.968 155 L CA -0.511 54.321 54.840 -0.013 0.000 0.827 155 L CB 1.739 43.791 42.059 -0.012 0.000 1.317 155 L HN 0.301 nan 8.230 nan 0.000 0.407 156 K N 3.417 123.812 120.400 -0.009 0.000 2.312 156 K HA 0.499 4.819 4.320 0.000 0.000 0.287 156 K C -0.969 175.627 176.600 -0.006 0.000 1.062 156 K CA -0.413 55.869 56.287 -0.009 0.000 0.934 156 K CB 1.055 33.536 32.500 -0.032 0.000 1.027 156 K HN 0.474 nan 8.250 nan 0.000 0.478 157 V N 5.726 125.658 119.914 0.030 0.000 2.465 157 V HA 0.318 4.438 4.120 0.000 0.000 0.279 157 V C 0.004 176.074 176.094 -0.040 0.000 1.045 157 V CA -0.606 61.707 62.300 0.023 0.000 0.938 157 V CB 0.717 32.578 31.823 0.064 0.000 0.986 157 V HN 0.605 nan 8.190 nan 0.000 0.467 158 L N 3.956 125.117 121.223 -0.103 0.000 2.409 158 L HA 0.661 5.002 4.340 0.000 0.000 0.272 158 L C 0.464 177.315 176.870 -0.031 0.000 0.980 158 L CA -0.727 53.945 54.840 -0.279 0.000 0.826 158 L CB 1.918 43.791 42.059 -0.309 0.000 1.268 158 L HN 0.772 nan 8.230 nan 0.000 0.407 159 A N 1.838 124.788 122.820 0.217 0.000 2.586 159 A HA 0.044 4.364 4.320 0.000 0.000 0.231 159 A C 0.359 177.996 177.584 0.088 0.000 1.055 159 A CA 0.405 52.541 52.037 0.165 0.000 0.756 159 A CB 0.086 19.185 19.000 0.164 0.000 0.988 159 A HN 0.858 nan 8.150 nan 0.000 0.509 160 D N -0.218 120.210 120.400 0.047 0.000 2.531 160 D HA 0.184 4.824 4.640 0.000 0.000 0.263 160 D C -0.157 176.089 176.300 -0.089 0.000 1.057 160 D CA 0.797 54.792 54.000 -0.009 0.000 0.909 160 D CB 0.570 41.366 40.800 -0.007 0.000 1.236 160 D HN 0.269 nan 8.370 nan 0.000 0.494 161 V N 0.519 120.363 119.914 -0.116 0.000 2.680 161 V HA 0.706 4.826 4.120 0.000 0.000 0.309 161 V C 0.226 176.263 176.094 -0.096 0.000 1.052 161 V CA -0.927 61.271 62.300 -0.170 0.000 0.908 161 V CB 2.068 33.703 31.823 -0.313 0.000 1.001 161 V HN 0.074 nan 8.190 nan 0.000 0.431 162 G N 3.045 111.780 108.800 -0.108 0.000 2.461 162 G HA2 0.674 4.634 3.960 0.000 0.000 0.323 162 G HA3 0.674 4.634 3.960 0.000 0.000 0.323 162 G C -1.160 173.686 174.900 -0.089 0.000 1.229 162 G CA -0.627 44.417 45.100 -0.093 0.000 0.941 162 G HN 0.591 nan 8.290 nan 0.000 0.477 163 L N 2.509 123.692 121.223 -0.066 0.000 2.264 163 L HA 0.552 4.892 4.340 0.000 0.000 0.289 163 L C 0.329 177.161 176.870 -0.062 0.000 1.044 163 L CA -0.785 54.027 54.840 -0.047 0.000 0.807 163 L CB 1.400 43.448 42.059 -0.018 0.000 1.192 163 L HN 0.440 nan 8.230 nan 0.000 0.425 164 V N 0.575 120.443 119.914 -0.077 0.000 3.074 164 V HA 1.105 5.225 4.120 0.000 0.000 0.314 164 V C -0.077 175.992 176.094 -0.041 0.000 1.117 164 V CA -0.187 62.038 62.300 -0.125 0.000 1.014 164 V CB 1.683 33.340 31.823 -0.276 0.000 1.057 164 V HN 0.913 nan 8.190 nan 0.000 0.438 165 G N 0.125 108.911 108.800 -0.022 0.000 2.339 165 G HA2 0.279 4.239 3.960 0.000 0.000 0.381 165 G HA3 0.279 4.239 3.960 0.000 0.000 0.381 165 G C -1.158 173.830 174.900 0.148 0.000 1.400 165 G CA -0.787 44.429 45.100 0.194 0.000 1.002 165 G HN 0.980 nan 8.290 nan 0.000 0.633 166 F N 1.911 121.907 119.950 0.078 0.000 2.586 166 F HA 0.379 4.906 4.527 0.000 0.000 0.344 166 F C -0.635 175.182 175.800 0.028 0.000 1.188 166 F CA -0.456 57.569 58.000 0.043 0.000 1.359 166 F CB 0.349 39.374 39.000 0.042 0.000 1.129 166 F HN 0.304 nan 8.300 nan 0.000 0.609 167 P HA -0.002 nan 4.420 nan 0.000 0.272 167 P C 0.224 177.593 177.300 0.115 0.000 1.223 167 P CA 0.380 63.539 63.100 0.099 0.000 0.784 167 P CB 1.496 33.232 31.700 0.060 0.000 0.923 168 S N 0.572 116.315 115.700 0.072 0.000 2.981 168 S HA -0.185 4.285 4.470 0.000 0.000 0.274 168 S C 1.200 175.834 174.600 0.056 0.000 1.297 168 S CA 1.232 59.465 58.200 0.056 0.000 1.266 168 S CB -1.810 61.421 63.200 0.052 0.000 1.542 168 S HN 0.219 nan 8.310 nan 0.000 0.674 169 V N 0.110 120.073 119.914 0.081 0.000 2.490 169 V HA 0.147 4.267 4.120 0.000 0.000 0.250 169 V C 2.396 178.517 176.094 0.044 0.000 1.061 169 V CA 2.150 64.491 62.300 0.068 0.000 1.064 169 V CB -0.712 31.179 31.823 0.113 0.000 0.670 169 V HN 1.400 nan 8.190 nan 0.000 0.461 170 G N -1.409 107.419 108.800 0.045 0.000 2.672 170 G HA2 -0.155 3.805 3.960 0.000 0.000 0.197 170 G HA3 -0.155 3.805 3.960 0.000 0.000 0.197 170 G C 0.811 175.731 174.900 0.032 0.000 0.995 170 G CA 0.215 45.334 45.100 0.032 0.000 0.754 170 G HN 0.356 nan 8.290 nan 0.000 0.505 171 K N 1.113 121.538 120.400 0.041 0.000 2.107 171 K HA -0.179 4.141 4.320 0.000 0.000 0.211 171 K C 2.490 179.103 176.600 0.021 0.000 1.049 171 K CA 1.984 58.290 56.287 0.032 0.000 0.927 171 K CB -0.307 32.211 32.500 0.031 0.000 0.714 171 K HN 0.361 nan 8.250 nan 0.000 0.452 172 S N 0.559 116.270 115.700 0.019 0.000 2.335 172 S HA -0.124 4.346 4.470 0.000 0.000 0.217 172 S C 2.339 176.947 174.600 0.013 0.000 1.032 172 S CA 1.832 60.040 58.200 0.014 0.000 0.985 172 S CB -0.569 62.639 63.200 0.014 0.000 0.896 172 S HN 0.602 nan 8.310 nan 0.000 0.445 173 T N 1.443 116.006 114.554 0.015 0.000 2.803 173 T HA -0.071 4.279 4.350 0.000 0.000 0.269 173 T C 1.765 176.472 174.700 0.012 0.000 1.052 173 T CA 1.188 63.295 62.100 0.012 0.000 1.136 173 T CB -0.555 68.320 68.868 0.012 0.000 0.864 173 T HN 0.175 nan 8.240 nan 0.000 0.467 174 L N 1.192 122.425 121.223 0.016 0.000 1.973 174 L HA 0.227 4.567 4.340 0.000 0.000 0.208 174 L C 2.322 179.203 176.870 0.017 0.000 1.073 174 L CA 1.697 56.547 54.840 0.017 0.000 0.746 174 L CB -1.483 40.590 42.059 0.023 0.000 0.891 174 L HN 0.338 nan 8.230 nan 0.000 0.433 175 L N -0.770 120.465 121.223 0.019 0.000 2.263 175 L HA -0.166 4.174 4.340 0.000 0.000 0.216 175 L C 2.480 179.356 176.870 0.011 0.000 1.111 175 L CA 2.072 56.924 54.840 0.019 0.000 0.773 175 L CB -0.927 41.140 42.059 0.012 0.000 0.906 175 L HN 0.532 nan 8.230 nan 0.000 0.439 176 S N -2.049 113.656 115.700 0.009 0.000 2.421 176 S HA -0.042 4.428 4.470 0.000 0.000 0.224 176 S C 1.854 176.457 174.600 0.004 0.000 1.035 176 S CA 0.933 59.136 58.200 0.006 0.000 0.953 176 S CB -0.240 62.965 63.200 0.007 0.000 0.810 176 S HN 0.275 nan 8.310 nan 0.000 0.497 177 V N 2.538 122.455 119.914 0.004 0.000 2.295 177 V HA -0.116 4.004 4.120 0.000 0.000 0.246 177 V C 2.510 178.601 176.094 -0.004 0.000 1.049 177 V CA 1.902 64.203 62.300 0.000 0.000 1.024 177 V CB -0.750 31.073 31.823 0.001 0.000 0.648 177 V HN 0.662 nan 8.190 nan 0.000 0.447 178 V N -2.658 117.253 119.914 -0.005 0.000 3.461 178 V HA 0.126 4.247 4.120 0.000 0.000 0.267 178 V C 1.389 177.466 176.094 -0.028 0.000 1.186 178 V CA 0.834 63.123 62.300 -0.019 0.000 1.154 178 V CB -0.213 31.600 31.823 -0.015 0.000 0.802 178 V HN 0.357 nan 8.190 nan 0.000 0.474 179 S N 1.443 117.136 115.700 -0.013 0.000 3.024 179 S HA 0.132 4.602 4.470 0.000 0.000 0.316 179 S C 1.446 176.041 174.600 -0.009 0.000 1.197 179 S CA 0.384 58.575 58.200 -0.014 0.000 1.097 179 S CB -0.462 62.735 63.200 -0.004 0.000 1.471 179 S HN 0.692 nan 8.310 nan 0.000 0.543 180 S N 3.077 118.767 115.700 -0.016 0.000 2.469 180 S HA 0.221 4.691 4.470 0.000 0.000 0.238 180 S C 0.693 175.306 174.600 0.021 0.000 0.998 180 S CA 0.619 58.825 58.200 0.010 0.000 0.957 180 S CB -0.156 63.053 63.200 0.016 0.000 0.764 180 S HN 1.012 nan 8.310 nan 0.000 0.514 181 A N 0.408 123.233 122.820 0.007 0.000 2.586 181 A HA 0.575 4.895 4.320 0.000 0.000 0.296 181 A C -1.304 176.284 177.584 0.008 0.000 1.040 181 A CA -0.910 51.137 52.037 0.016 0.000 0.701 181 A CB 1.016 20.032 19.000 0.025 0.000 1.277 181 A HN 0.077 nan 8.150 nan 0.000 0.413 182 K N 2.081 122.491 120.400 0.016 0.000 2.207 182 K HA 0.666 4.986 4.320 0.000 0.000 0.255 182 K C -2.208 174.413 176.600 0.034 0.000 0.941 182 K CA -1.687 54.608 56.287 0.014 0.000 0.825 182 K CB 1.815 34.325 32.500 0.017 0.000 1.119 182 K HN 0.708 nan 8.250 nan 0.000 0.430 183 P HA 0.153 nan 4.420 nan 0.000 0.277 183 P C -1.150 176.228 177.300 0.130 0.000 1.276 183 P CA -0.359 62.794 63.100 0.088 0.000 0.788 183 P CB 0.767 32.531 31.700 0.107 0.000 1.114 184 K N -0.053 120.432 120.400 0.142 0.000 2.208 184 K HA 0.543 4.864 4.320 0.000 0.000 0.247 184 K C -0.220 176.459 176.600 0.132 0.000 0.953 184 K CA -0.876 55.481 56.287 0.118 0.000 0.837 184 K CB 1.321 33.861 32.500 0.067 0.000 1.131 184 K HN 0.285 nan 8.250 nan 0.000 0.431 185 I N 1.422 122.042 120.570 0.084 0.000 2.385 185 I HA 0.296 4.466 4.170 0.000 0.000 0.294 185 I C 0.125 176.213 176.117 -0.049 0.000 0.988 185 I CA -0.623 60.669 61.300 -0.013 0.000 1.265 185 I CB 1.071 39.066 38.000 -0.008 0.000 1.388 185 I HN 0.727 nan 8.210 nan 0.000 0.480 186 A N 4.419 127.174 122.820 -0.108 0.000 3.215 186 A HA 0.452 4.772 4.320 0.000 0.000 0.320 186 A C 0.333 177.859 177.584 -0.096 0.000 1.084 186 A CA -0.137 51.851 52.037 -0.081 0.000 0.969 186 A CB -0.235 18.722 19.000 -0.072 0.000 1.064 186 A HN 0.794 nan 8.150 nan 0.000 0.513 187 D N -1.585 118.766 120.400 -0.082 0.000 3.220 187 D HA 0.012 4.652 4.640 0.000 0.000 0.445 187 D C 0.204 176.479 176.300 -0.042 0.000 0.966 187 D CA 0.197 54.157 54.000 -0.067 0.000 0.984 187 D CB -0.825 39.916 40.800 -0.099 0.000 1.740 187 D HN 0.487 nan 8.370 nan 0.000 0.291 188 Y N -0.556 119.723 120.300 -0.035 0.000 2.890 188 Y HA 0.253 4.803 4.550 0.000 0.000 0.341 188 Y C 1.854 177.753 175.900 -0.002 0.000 1.269 188 Y CA 2.463 60.557 58.100 -0.011 0.000 1.517 188 Y CB -1.272 37.188 38.460 -0.001 0.000 1.314 188 Y HN 0.772 nan 8.280 nan 0.000 0.622 189 H N -2.449 116.626 119.070 0.008 0.000 3.270 189 H HA 0.122 4.678 4.556 0.000 0.000 0.215 189 H C 1.141 176.474 175.328 0.009 0.000 1.133 189 H CA 1.913 57.966 56.048 0.009 0.000 1.150 189 H CB -1.845 27.921 29.762 0.006 0.000 1.166 189 H HN 2.677 nan 8.280 nan 0.000 0.315 190 F N -0.986 118.970 119.950 0.010 0.000 2.007 190 F HA 0.602 5.129 4.527 0.000 0.000 0.214 190 F C 2.441 178.251 175.800 0.016 0.000 1.245 190 F CA 1.437 59.444 58.000 0.011 0.000 1.293 190 F CB -0.861 38.144 39.000 0.008 0.000 1.849 190 F HN 0.701 nan 8.300 nan 0.000 0.222 191 T N 0.115 114.681 114.554 0.021 0.000 2.897 191 T HA -0.077 4.273 4.350 0.000 0.000 0.271 191 T C 1.185 175.906 174.700 0.034 0.000 1.084 191 T CA 2.380 64.497 62.100 0.028 0.000 1.123 191 T CB -1.635 67.259 68.868 0.044 0.000 0.865 191 T HN 1.137 nan 8.240 nan 0.000 0.496 192 T N 1.465 116.041 114.554 0.036 0.000 3.757 192 T HA -0.255 4.095 4.350 0.000 0.000 0.349 192 T C 0.940 175.677 174.700 0.062 0.000 0.760 192 T CA 0.944 63.070 62.100 0.044 0.000 1.833 192 T CB -2.172 66.715 68.868 0.033 0.000 1.881 192 T HN 0.589 nan 8.240 nan 0.000 0.753 193 L N -0.593 120.678 121.223 0.079 0.000 1.944 193 L HA 0.087 4.427 4.340 0.000 0.000 0.218 193 L C 1.476 178.430 176.870 0.141 0.000 1.075 193 L CA 0.681 55.580 54.840 0.098 0.000 0.767 193 L CB -1.272 40.868 42.059 0.134 0.000 0.890 193 L HN 0.278 nan 8.230 nan 0.000 0.434 194 V N 0.018 120.062 119.914 0.217 0.000 5.842 194 V HA -0.181 3.939 4.120 0.000 0.000 0.251 194 V C -1.973 174.272 176.094 0.252 0.000 0.667 194 V CA -0.318 62.157 62.300 0.293 0.000 0.844 194 V CB -2.449 29.492 31.823 0.197 0.000 0.924 194 V HN 0.390 nan 8.190 nan 0.000 0.443 195 P HA 0.104 nan 4.420 nan 0.000 0.270 195 P C 0.300 177.609 177.300 0.015 0.000 1.227 195 P CA -0.162 63.019 63.100 0.134 0.000 0.788 195 P CB 0.360 32.152 31.700 0.154 0.000 0.926 196 N N 2.008 120.693 118.700 -0.024 0.000 2.521 196 N HA 0.206 4.946 4.740 0.000 0.000 0.236 196 N C -0.829 174.624 175.510 -0.095 0.000 1.067 196 N CA -0.054 52.968 53.050 -0.046 0.000 0.939 196 N CB -0.399 38.077 38.487 -0.020 0.000 1.201 196 N HN 0.303 nan 8.380 nan 0.000 0.511 197 L N 0.227 121.355 121.223 -0.159 0.000 2.333 197 L HA 1.040 5.380 4.340 0.000 0.000 0.263 197 L C 0.090 176.892 176.870 -0.113 0.000 1.014 197 L CA -0.889 53.853 54.840 -0.162 0.000 0.820 197 L CB 2.156 44.045 42.059 -0.285 0.000 1.352 197 L HN 0.299 nan 8.230 nan 0.000 0.421 201 E N 2.430 122.451 120.200 -0.298 0.000 2.263 201 E HA 0.538 4.888 4.350 0.000 0.000 0.268 201 E C -0.190 176.334 176.600 -0.127 0.000 0.884 201 E CA -0.260 56.008 56.400 -0.219 0.000 0.766 201 E CB 2.296 31.944 29.700 -0.087 0.000 1.196 201 E HN 1.102 nan 8.360 nan 0.000 0.416 202 T N -0.794 113.717 114.554 -0.071 0.000 2.887 202 T HA 0.057 4.407 4.350 0.000 0.000 0.371 202 T C 0.578 175.377 174.700 0.166 0.000 1.126 202 T CA 0.006 62.174 62.100 0.112 0.000 1.043 202 T CB 0.509 69.567 68.868 0.318 0.000 1.362 202 T HN 0.328 nan 8.240 nan 0.000 0.525 203 D N 0.144 120.762 120.400 0.363 0.000 2.398 203 D HA 0.091 4.731 4.640 0.000 0.000 0.210 203 D C 0.224 176.714 176.300 0.316 0.000 1.094 203 D CA 0.259 54.427 54.000 0.279 0.000 0.839 203 D CB 0.117 41.015 40.800 0.163 0.000 0.963 203 D HN 0.736 nan 8.370 nan 0.000 0.506 204 D N -1.153 119.436 120.400 0.314 0.000 2.559 204 D HA 0.254 4.894 4.640 0.000 0.000 0.234 204 D C 1.397 177.731 176.300 0.055 0.000 1.226 204 D CA -0.125 53.940 54.000 0.108 0.000 0.830 204 D CB 0.437 41.179 40.800 -0.096 0.000 1.028 204 D HN 0.092 nan 8.370 nan 0.000 0.492 205 G N 0.605 109.451 108.800 0.077 0.000 2.363 205 G HA2 -0.358 3.602 3.960 0.000 0.000 0.238 205 G HA3 -0.358 3.602 3.960 0.000 0.000 0.238 205 G C 0.584 175.481 174.900 -0.005 0.000 1.062 205 G CA -0.104 45.013 45.100 0.027 0.000 0.629 205 G HN 0.468 nan 8.290 nan 0.000 0.514 206 R N 1.226 121.734 120.500 0.015 0.000 2.756 206 R HA 0.466 4.806 4.340 0.000 0.000 0.264 206 R C 0.575 176.863 176.300 -0.020 0.000 1.026 206 R CA 1.112 57.223 56.100 0.019 0.000 1.121 206 R CB 0.588 30.924 30.300 0.060 0.000 0.999 206 R HN 0.835 nan 8.270 nan 0.000 0.449 207 S N 0.865 116.554 115.700 -0.018 0.000 2.588 207 S HA 0.759 5.229 4.470 0.000 0.000 0.269 207 S C -1.048 173.550 174.600 -0.003 0.000 1.157 207 S CA -1.068 57.042 58.200 -0.150 0.000 0.824 207 S CB 1.572 64.687 63.200 -0.143 0.000 1.126 207 S HN 0.575 nan 8.310 nan 0.000 0.464 208 F N -1.587 118.363 119.950 0.000 0.000 2.817 208 F HA 0.862 5.389 4.527 0.000 0.000 0.317 208 F C -1.437 174.357 175.800 -0.008 0.000 1.168 208 F CA -1.278 56.720 58.000 -0.003 0.000 0.911 208 F CB 0.160 39.160 39.000 0.000 0.000 1.337 208 F HN 0.549 nan 8.300 nan 0.000 0.464 212 D N 1.444 121.809 120.400 -0.058 0.000 2.380 212 D HA 0.289 4.929 4.640 0.000 0.000 0.230 212 D C 1.250 177.507 176.300 -0.071 0.000 1.154 212 D CA -0.225 53.744 54.000 -0.052 0.000 0.859 212 D CB 0.896 41.673 40.800 -0.038 0.000 1.045 212 D HN 0.497 nan 8.370 nan 0.000 0.495 213 L N 4.915 126.090 121.223 -0.081 0.000 1.997 213 L HA -0.198 4.142 4.340 0.000 0.000 0.216 213 L C -0.676 176.129 176.870 -0.109 0.000 1.074 213 L CA 1.698 56.479 54.840 -0.099 0.000 0.763 213 L CB -1.224 40.772 42.059 -0.106 0.000 0.890 213 L HN 0.383 nan 8.230 nan 0.000 0.434 214 P HA -0.199 nan 4.420 nan 0.000 0.216 214 P C 1.468 178.697 177.300 -0.117 0.000 1.157 214 P CA 1.978 65.012 63.100 -0.110 0.000 0.880 214 P CB -0.265 31.388 31.700 -0.077 0.000 0.791 215 G N -0.579 108.173 108.800 -0.081 0.000 2.440 215 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 215 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 215 G C 1.502 176.362 174.900 -0.066 0.000 1.154 215 G CA 0.666 45.729 45.100 -0.062 0.000 0.767 215 G HN 0.225 nan 8.290 nan 0.000 0.552 216 L N -0.032 121.162 121.223 -0.049 0.000 2.027 216 L HA 0.003 4.343 4.340 0.000 0.000 0.206 216 L C 2.887 179.718 176.870 -0.065 0.000 1.074 216 L CA 0.673 55.528 54.840 0.025 0.000 0.745 216 L CB -0.422 41.592 42.059 -0.074 0.000 0.898 216 L HN 0.181 nan 8.230 nan 0.000 0.433 217 I N -0.202 120.279 120.570 -0.148 0.000 2.151 217 I HA -0.286 3.884 4.170 0.000 0.000 0.243 217 I C 2.538 178.559 176.117 -0.160 0.000 1.080 217 I CA 1.233 62.401 61.300 -0.220 0.000 1.339 217 I CB -0.273 37.468 38.000 -0.433 0.000 1.039 217 I HN 0.306 nan 8.210 nan 0.000 0.409 218 E N 0.567 120.637 120.200 -0.217 0.000 2.338 218 E HA -0.127 4.223 4.350 0.000 0.000 0.197 218 E C 2.103 178.531 176.600 -0.287 0.000 1.007 218 E CA 1.105 57.384 56.400 -0.202 0.000 0.849 218 E CB -0.290 29.299 29.700 -0.186 0.000 0.774 218 E HN 0.587 nan 8.360 nan 0.000 0.506 219 G N 0.590 109.042 108.800 -0.580 0.000 2.494 219 G HA2 -0.014 3.947 3.960 0.000 0.000 0.216 219 G HA3 -0.014 3.947 3.960 0.000 0.000 0.216 219 G C 1.541 175.897 174.900 -0.906 0.000 1.140 219 G CA 0.490 44.840 45.100 -1.249 0.000 0.801 219 G HN 0.316 nan 8.290 nan 0.000 0.536 220 A N -0.208 122.352 122.820 -0.435 0.000 2.239 220 A HA 0.123 4.443 4.320 0.000 0.000 0.209 220 A C 1.450 178.858 177.584 -0.294 0.000 1.171 220 A CA 0.446 52.372 52.037 -0.184 0.000 0.768 220 A CB -0.391 18.529 19.000 -0.134 0.000 0.790 220 A HN 0.475 nan 8.150 nan 0.000 0.478 221 H N -0.447 118.515 119.070 -0.181 0.000 2.528 221 H HA 0.195 4.751 4.556 0.000 0.000 0.282 221 H C -0.209 175.061 175.328 -0.096 0.000 1.097 221 H CA -0.129 55.852 56.048 -0.111 0.000 1.121 221 H CB 0.308 30.001 29.762 -0.115 0.000 1.590 221 H HN 0.651 nan 8.280 nan 0.000 0.553 222 Q N 0.137 119.913 119.800 -0.039 0.000 2.221 222 Q HA 0.398 4.738 4.340 0.000 0.000 0.242 222 Q C 0.854 176.856 176.000 0.003 0.000 0.940 222 Q CA -0.574 55.212 55.803 -0.029 0.000 0.896 222 Q CB 1.777 30.479 28.738 -0.060 0.000 1.226 222 Q HN 0.280 nan 8.270 nan 0.000 0.463 223 G N -0.482 108.324 108.800 0.011 0.000 2.531 223 G HA2 0.309 4.269 3.960 0.000 0.000 0.253 223 G HA3 0.309 4.269 3.960 0.000 0.000 0.253 223 G C 0.207 175.122 174.900 0.025 0.000 1.439 223 G CA -0.158 44.953 45.100 0.018 0.000 1.056 223 G HN 1.037 nan 8.290 nan 0.000 0.555 224 V N -3.061 116.866 119.914 0.022 0.000 4.931 224 V HA -0.132 3.988 4.120 0.000 0.000 0.254 224 V C 1.438 177.553 176.094 0.033 0.000 0.620 224 V CA 0.998 63.312 62.300 0.023 0.000 0.715 224 V CB -2.203 29.632 31.823 0.020 0.000 0.589 224 V HN 2.898 nan 8.190 nan 0.000 0.982 225 G N -0.134 108.689 108.800 0.038 0.000 2.180 225 G HA2 -0.330 3.630 3.960 0.000 0.000 0.263 225 G HA3 -0.330 3.630 3.960 0.000 0.000 0.263 225 G C 0.412 175.369 174.900 0.094 0.000 0.989 225 G CA 0.604 45.737 45.100 0.055 0.000 0.692 225 G HN 1.223 nan 8.290 nan 0.000 0.526 226 L N 0.199 121.477 121.223 0.092 0.000 2.599 226 L HA 0.265 4.605 4.340 0.000 0.000 0.230 226 L C 2.651 179.644 176.870 0.204 0.000 1.141 226 L CA 0.749 55.673 54.840 0.140 0.000 0.877 226 L CB -0.139 41.990 42.059 0.116 0.000 1.009 226 L HN 0.294 nan 8.230 nan 0.000 0.447 227 G N -1.202 107.686 108.800 0.147 0.000 2.426 227 G HA2 -0.245 3.715 3.960 0.000 0.000 0.214 227 G HA3 -0.245 3.715 3.960 0.000 0.000 0.214 227 G C 1.291 176.315 174.900 0.207 0.000 1.156 227 G CA 0.292 45.474 45.100 0.137 0.000 0.802 227 G HN 0.349 nan 8.290 nan 0.000 0.534 228 H N 0.666 119.793 119.070 0.094 0.000 2.267 228 H HA -0.246 4.310 4.556 0.000 0.000 0.291 228 H C 2.439 177.833 175.328 0.110 0.000 1.094 228 H CA 2.609 58.706 56.048 0.083 0.000 1.227 228 H CB -0.470 29.326 29.762 0.058 0.000 1.351 228 H HN 0.416 nan 8.280 nan 0.000 0.483 229 Q N -0.887 118.926 119.800 0.022 0.000 2.047 229 Q HA -0.238 4.102 4.340 0.000 0.000 0.211 229 Q C 2.118 178.065 176.000 -0.088 0.000 1.005 229 Q CA 2.625 58.369 55.803 -0.099 0.000 0.866 229 Q CB -0.382 28.319 28.738 -0.061 0.000 0.938 229 Q HN 0.557 nan 8.270 nan 0.000 0.414 230 F N 0.102 120.047 119.950 -0.009 0.000 2.333 230 F HA -0.142 4.386 4.527 0.000 0.000 0.300 230 F C 1.967 177.753 175.800 -0.023 0.000 1.083 230 F CA 0.676 58.683 58.000 0.012 0.000 1.395 230 F CB -0.132 38.851 39.000 -0.028 0.000 1.056 230 F HN 0.131 nan 8.300 nan 0.000 0.529 231 L N -0.513 120.770 121.223 0.101 0.000 2.005 231 L HA -0.199 4.141 4.340 0.000 0.000 0.207 231 L C 2.729 179.598 176.870 -0.001 0.000 1.072 231 L CA 1.073 55.928 54.840 0.025 0.000 0.744 231 L CB -0.492 41.577 42.059 0.016 0.000 0.895 231 L HN 0.006 nan 8.230 nan 0.000 0.433 232 R N -0.525 119.916 120.500 -0.099 0.000 2.094 232 R HA -0.250 4.090 4.340 0.000 0.000 0.239 232 R C 2.095 178.405 176.300 0.018 0.000 1.137 232 R CA 1.873 57.924 56.100 -0.082 0.000 0.943 232 R CB -1.425 28.763 30.300 -0.185 0.000 0.850 232 R HN 0.529 nan 8.270 nan 0.000 0.433 233 H N 0.214 119.236 119.070 -0.080 0.000 2.426 233 H HA -0.050 4.506 4.556 0.000 0.000 0.298 233 H C 2.067 177.387 175.328 -0.012 0.000 1.107 233 H CA 1.491 57.510 56.048 -0.049 0.000 1.298 233 H CB 0.042 29.758 29.762 -0.078 0.000 1.377 233 H HN 0.124 nan 8.280 nan 0.000 0.519 234 I N 0.277 120.943 120.570 0.160 0.000 2.500 234 I HA -0.160 4.010 4.170 0.000 0.000 0.252 234 I C 1.915 178.077 176.117 0.076 0.000 1.142 234 I CA 0.956 62.301 61.300 0.076 0.000 1.451 234 I CB -0.131 37.882 38.000 0.022 0.000 1.093 234 I HN 0.373 nan 8.210 nan 0.000 0.430 235 E N 0.393 120.641 120.200 0.079 0.000 2.204 235 E HA -0.194 4.156 4.350 0.000 0.000 0.194 235 E C 2.165 178.832 176.600 0.112 0.000 0.989 235 E CA 0.431 56.891 56.400 0.100 0.000 0.824 235 E CB 0.003 29.743 29.700 0.067 0.000 0.756 235 E HN 0.250 nan 8.360 nan 0.000 0.477 236 R N 1.279 121.830 120.500 0.086 0.000 2.062 236 R HA -0.051 4.289 4.340 0.000 0.000 0.229 236 R C 1.208 177.556 176.300 0.080 0.000 1.128 236 R CA 1.123 57.263 56.100 0.066 0.000 0.960 236 R CB -0.786 29.531 30.300 0.029 0.000 0.855 236 R HN 0.153 nan 8.270 nan 0.000 0.432 237 T N 0.954 115.560 114.554 0.087 0.000 2.754 237 T HA 0.084 4.434 4.350 0.000 0.000 0.282 237 T C 0.929 175.648 174.700 0.032 0.000 0.923 237 T CA -0.105 62.018 62.100 0.038 0.000 1.164 237 T CB 0.380 69.252 68.868 0.007 0.000 0.873 237 T HN 0.274 nan 8.240 nan 0.000 0.537 238 R N 3.105 123.630 120.500 0.042 0.000 2.237 238 R HA 0.256 4.596 4.340 0.000 0.000 0.195 238 R C 0.201 176.504 176.300 0.005 0.000 0.956 238 R CA -0.015 56.158 56.100 0.122 0.000 1.029 238 R CB 0.455 30.847 30.300 0.153 0.000 0.972 238 R HN 0.453 nan 8.270 nan 0.000 0.493 239 V N 1.822 121.681 119.914 -0.091 0.000 2.769 239 V HA 0.409 4.529 4.120 0.000 0.000 0.312 239 V C -0.329 175.661 176.094 -0.174 0.000 1.061 239 V CA -0.781 61.435 62.300 -0.140 0.000 0.931 239 V CB 2.694 34.413 31.823 -0.173 0.000 1.010 239 V HN 0.065 nan 8.190 nan 0.000 0.433 240 I N 3.341 123.797 120.570 -0.190 0.000 2.389 240 I HA 0.402 4.572 4.170 0.000 0.000 0.288 240 I C -0.797 175.230 176.117 -0.149 0.000 0.999 240 I CA -0.729 60.462 61.300 -0.182 0.000 1.129 240 I CB 2.108 39.976 38.000 -0.220 0.000 1.288 240 I HN 0.254 nan 8.210 nan 0.000 0.444 241 V N 6.249 126.102 119.914 -0.102 0.000 2.288 241 V HA 0.173 4.293 4.120 0.000 0.000 0.266 241 V C 0.133 176.254 176.094 0.046 0.000 1.048 241 V CA -0.481 61.792 62.300 -0.045 0.000 0.842 241 V CB 0.432 32.224 31.823 -0.052 0.000 1.064 241 V HN 0.621 nan 8.190 nan 0.000 0.472 242 H N 3.835 122.895 119.070 -0.018 0.000 2.767 242 H HA 0.453 5.009 4.556 0.000 0.000 0.316 242 H C -0.694 174.672 175.328 0.063 0.000 1.059 242 H CA -0.581 55.495 56.048 0.047 0.000 1.461 242 H CB 1.143 30.984 29.762 0.132 0.000 1.475 242 H HN 0.463 nan 8.280 nan 0.000 0.531 243 V N 8.484 128.618 119.914 0.366 0.000 2.313 243 V HA 0.184 4.304 4.120 0.000 0.000 0.278 243 V C 0.333 176.494 176.094 0.111 0.000 1.017 243 V CA -0.517 61.875 62.300 0.153 0.000 0.823 243 V CB 0.304 32.194 31.823 0.111 0.000 1.010 243 V HN 0.566 nan 8.190 nan 0.000 0.443 244 I N 0.420 120.946 120.570 -0.073 0.000 2.822 244 I HA 0.813 4.983 4.170 0.000 0.000 0.312 244 I C -0.234 175.797 176.117 -0.143 0.000 1.011 244 I CA -0.546 60.673 61.300 -0.135 0.000 1.105 244 I CB 1.714 39.511 38.000 -0.337 0.000 1.291 244 I HN 0.410 nan 8.210 nan 0.000 0.474 248 G N 1.509 110.279 108.800 -0.050 0.000 2.859 248 G HA2 0.115 4.075 3.960 0.000 0.000 0.251 248 G HA3 0.115 4.075 3.960 0.000 0.000 0.251 248 G C 0.089 174.968 174.900 -0.036 0.000 0.978 248 G CA 0.009 45.077 45.100 -0.054 0.000 1.270 248 G HN 1.293 nan 8.290 nan 0.000 0.601 249 L N -0.148 121.058 121.223 -0.028 0.000 2.189 249 L HA 0.140 4.480 4.340 0.000 0.000 0.214 249 L C 1.676 178.536 176.870 -0.016 0.000 1.097 249 L CA 3.059 57.888 54.840 -0.017 0.000 0.764 249 L CB 0.021 42.073 42.059 -0.011 0.000 0.900 249 L HN 0.684 nan 8.230 nan 0.000 0.436 250 E N -2.062 118.125 120.200 -0.022 0.000 2.671 250 E HA 0.256 4.606 4.350 0.000 0.000 0.204 250 E C 0.373 176.954 176.600 -0.031 0.000 0.940 250 E CA 0.306 56.696 56.400 -0.017 0.000 1.328 250 E CB 0.391 30.088 29.700 -0.005 0.000 1.214 250 E HN 0.392 nan 8.360 nan 0.000 0.624 251 G N 0.808 109.574 108.800 -0.056 0.000 2.471 251 G HA2 0.746 4.706 3.960 0.000 0.000 0.332 251 G HA3 0.746 4.706 3.960 0.000 0.000 0.332 251 G C -0.502 174.350 174.900 -0.080 0.000 1.176 251 G CA -0.421 44.622 45.100 -0.096 0.000 0.949 251 G HN -0.115 nan 8.290 nan 0.000 0.488 252 R N -0.129 120.320 120.500 -0.086 0.000 2.799 252 R HA 0.431 4.771 4.340 0.000 0.000 0.270 252 R C -1.518 174.760 176.300 -0.037 0.000 1.010 252 R CA -0.896 55.176 56.100 -0.047 0.000 0.916 252 R CB 1.977 32.265 30.300 -0.021 0.000 1.228 252 R HN 0.645 nan 8.270 nan 0.000 0.469 253 D N 1.331 121.734 120.400 0.006 0.000 5.070 253 D HA -0.089 4.551 4.640 0.000 0.000 0.239 253 D C -1.819 174.527 176.300 0.077 0.000 1.194 253 D CA 0.087 54.122 54.000 0.058 0.000 1.284 253 D CB 0.446 41.290 40.800 0.073 0.000 0.729 253 D HN 0.285 nan 8.370 nan 0.000 0.365 254 P HA -0.189 nan 4.420 nan 0.000 0.211 254 P C 1.642 179.198 177.300 0.427 0.000 1.191 254 P CA 0.909 64.111 63.100 0.171 0.000 0.909 254 P CB -0.265 31.525 31.700 0.149 0.000 0.770 255 Y N 1.308 121.915 120.300 0.511 0.000 2.425 255 Y HA -0.226 4.324 4.550 0.000 0.000 0.285 255 Y C 2.282 178.364 175.900 0.304 0.000 1.170 255 Y CA 1.766 60.084 58.100 0.364 0.000 1.304 255 Y CB -0.873 37.595 38.460 0.012 0.000 0.972 255 Y HN 0.021 nan 8.280 nan 0.000 0.558 256 D N -0.303 120.268 120.400 0.285 0.000 2.085 256 D HA -0.188 4.452 4.640 0.000 0.000 0.199 256 D C 1.331 177.724 176.300 0.155 0.000 0.981 256 D CA 1.708 55.812 54.000 0.173 0.000 0.834 256 D CB -0.112 40.764 40.800 0.126 0.000 0.992 256 D HN 0.366 nan 8.370 nan 0.000 0.457 257 D N -0.375 120.106 120.400 0.137 0.000 2.221 257 D HA -0.193 4.447 4.640 0.000 0.000 0.204 257 D C 1.831 178.348 176.300 0.362 0.000 0.982 257 D CA 0.624 54.757 54.000 0.222 0.000 0.857 257 D CB -0.539 40.195 40.800 -0.110 0.000 0.934 257 D HN 0.414 nan 8.370 nan 0.000 0.475 258 Y N 1.437 121.808 120.300 0.118 0.000 2.200 258 Y HA -0.107 4.443 4.550 0.000 0.000 0.290 258 Y C 2.149 178.094 175.900 0.074 0.000 1.137 258 Y CA 1.089 59.242 58.100 0.088 0.000 1.163 258 Y CB -0.365 38.097 38.460 0.003 0.000 0.988 258 Y HN -0.111 nan 8.280 nan 0.000 0.518 259 L N -1.124 120.023 121.223 -0.127 0.000 2.056 259 L HA -0.187 4.153 4.340 0.000 0.000 0.207 259 L C 2.345 179.169 176.870 -0.076 0.000 1.078 259 L CA 1.680 56.407 54.840 -0.189 0.000 0.749 259 L CB -1.065 40.933 42.059 -0.101 0.000 0.901 259 L HN 0.116 nan 8.230 nan 0.000 0.433 260 T N 0.323 114.907 114.554 0.049 0.000 2.684 260 T HA -0.143 4.207 4.350 0.000 0.000 0.267 260 T C 1.979 176.663 174.700 -0.027 0.000 1.036 260 T CA 1.248 63.385 62.100 0.062 0.000 1.148 260 T CB -0.066 68.942 68.868 0.233 0.000 0.863 260 T HN 0.087 nan 8.240 nan 0.000 0.436 261 I N 1.800 122.382 120.570 0.020 0.000 2.202 261 I HA -0.106 4.065 4.170 0.000 0.000 0.242 261 I C 2.216 178.231 176.117 -0.169 0.000 1.091 261 I CA 1.307 62.553 61.300 -0.090 0.000 1.368 261 I CB -1.113 36.877 38.000 -0.016 0.000 1.058 261 I HN 0.371 nan 8.210 nan 0.000 0.410 262 N N 0.148 118.733 118.700 -0.191 0.000 2.443 262 N HA -0.193 4.547 4.740 0.000 0.000 0.184 262 N C 1.782 177.190 175.510 -0.170 0.000 1.037 262 N CA 0.601 53.514 53.050 -0.228 0.000 0.896 262 N CB 0.164 38.446 38.487 -0.341 0.000 0.959 262 N HN 0.430 nan 8.380 nan 0.000 0.442 263 Q N 1.152 120.860 119.800 -0.153 0.000 2.033 263 Q HA -0.073 4.267 4.340 0.000 0.000 0.196 263 Q C 1.631 177.527 176.000 -0.173 0.000 0.970 263 Q CA 0.994 56.717 55.803 -0.134 0.000 0.828 263 Q CB 0.026 28.699 28.738 -0.108 0.000 0.895 263 Q HN 0.456 nan 8.270 nan 0.000 0.440 264 E N 0.836 120.910 120.200 -0.210 0.000 2.065 264 E HA -0.220 4.130 4.350 0.000 0.000 0.201 264 E C 2.284 178.667 176.600 -0.362 0.000 1.016 264 E CA 1.111 57.312 56.400 -0.331 0.000 0.818 264 E CB -0.388 29.135 29.700 -0.296 0.000 0.749 264 E HN 0.273 nan 8.360 nan 0.000 0.453 265 L N 1.327 122.443 121.223 -0.178 0.000 2.010 265 L HA -0.271 4.069 4.340 0.000 0.000 0.219 265 L C 2.863 179.707 176.870 -0.044 0.000 1.077 265 L CA 1.894 56.708 54.840 -0.045 0.000 0.773 265 L CB -0.921 41.089 42.059 -0.081 0.000 0.892 265 L HN 0.251 nan 8.230 nan 0.000 0.436 266 S N -1.236 114.410 115.700 -0.090 0.000 2.474 266 S HA -0.150 4.320 4.470 0.000 0.000 0.235 266 S C 1.593 176.148 174.600 -0.075 0.000 0.997 266 S CA 0.932 59.094 58.200 -0.062 0.000 0.949 266 S CB -0.293 62.870 63.200 -0.061 0.000 0.766 266 S HN 0.494 nan 8.310 nan 0.000 0.517 267 E N -0.047 120.055 120.200 -0.165 0.000 2.158 267 E HA -0.034 4.316 4.350 0.000 0.000 0.191 267 E C 1.087 177.608 176.600 -0.131 0.000 0.982 267 E CA 0.756 57.043 56.400 -0.188 0.000 0.823 267 E CB -0.235 29.286 29.700 -0.298 0.000 0.766 267 E HN 0.655 nan 8.360 nan 0.000 0.468 268 Y N 1.376 121.665 120.300 -0.020 0.000 2.639 268 Y HA -0.057 4.493 4.550 0.000 0.000 0.297 268 Y C 0.240 176.152 175.900 0.019 0.000 1.151 268 Y CA 0.197 58.310 58.100 0.022 0.000 1.335 268 Y CB -0.482 37.997 38.460 0.031 0.000 0.994 268 Y HN -0.023 nan 8.280 nan 0.000 0.548 269 N N 0.362 119.132 118.700 0.118 0.000 2.642 269 N HA -0.223 4.517 4.740 0.000 0.000 0.269 269 N C -0.296 175.246 175.510 0.055 0.000 1.073 269 N CA 0.913 54.000 53.050 0.062 0.000 0.748 269 N CB -1.473 37.044 38.487 0.050 0.000 0.894 269 N HN 0.461 nan 8.380 nan 0.000 0.548 270 L N -0.357 120.894 121.223 0.047 0.000 3.521 270 L HA 0.241 4.581 4.340 0.000 0.000 0.323 270 L C 0.818 177.681 176.870 -0.011 0.000 1.268 270 L CA -0.386 54.462 54.840 0.013 0.000 1.064 270 L CB 0.387 42.457 42.059 0.020 0.000 1.455 270 L HN 0.243 nan 8.230 nan 0.000 0.622 271 R N -0.499 119.994 120.500 -0.010 0.000 3.936 271 R HA -0.165 4.175 4.340 0.000 0.000 0.366 271 R C 0.890 177.102 176.300 -0.147 0.000 1.158 271 R CA 0.625 56.708 56.100 -0.028 0.000 0.969 271 R CB -2.276 28.055 30.300 0.053 0.000 1.504 271 R HN 0.349 nan 8.270 nan 0.000 0.538 272 L N 0.684 121.834 121.223 -0.123 0.000 2.633 272 L HA -0.049 4.291 4.340 0.000 0.000 0.235 272 L C 1.763 178.530 176.870 -0.172 0.000 1.163 272 L CA 1.791 56.523 54.840 -0.181 0.000 0.859 272 L CB -0.338 41.664 42.059 -0.096 0.000 0.973 272 L HN 0.262 nan 8.230 nan 0.000 0.451 273 T N -5.047 109.441 114.554 -0.110 0.000 3.069 273 T HA 0.097 4.447 4.350 0.000 0.000 0.252 273 T C 1.313 176.011 174.700 -0.004 0.000 1.053 273 T CA -0.097 61.975 62.100 -0.046 0.000 0.964 273 T CB 0.356 69.215 68.868 -0.015 0.000 1.005 273 T HN 0.326 nan 8.240 nan 0.000 0.532 274 E N 0.955 121.112 120.200 -0.072 0.000 2.340 274 E HA 0.161 4.511 4.350 0.000 0.000 0.198 274 E C 0.495 177.057 176.600 -0.063 0.000 0.961 274 E CA -0.195 56.226 56.400 0.035 0.000 0.905 274 E CB 0.388 30.199 29.700 0.185 0.000 0.884 274 E HN 0.379 nan 8.360 nan 0.000 0.491 275 R N 2.405 122.620 120.500 -0.475 0.000 2.489 275 R HA 0.106 4.446 4.340 0.000 0.000 0.287 275 R C -2.394 173.797 176.300 -0.182 0.000 1.053 275 R CA -1.512 54.257 56.100 -0.552 0.000 1.036 275 R CB -0.172 29.697 30.300 -0.720 0.000 0.966 275 R HN -0.077 nan 8.270 nan 0.000 0.432 276 P HA -0.134 nan 4.420 nan 0.000 0.266 276 P C -0.904 176.236 177.300 -0.266 0.000 1.186 276 P CA 0.389 63.481 63.100 -0.014 0.000 0.767 276 P CB 0.528 32.264 31.700 0.060 0.000 0.820 277 Q N 1.539 121.006 119.800 -0.556 0.000 2.423 277 Q HA 0.654 4.994 4.340 0.000 0.000 0.278 277 Q C -1.373 174.462 176.000 -0.276 0.000 1.097 277 Q CA -0.680 54.745 55.803 -0.631 0.000 0.809 277 Q CB 1.443 29.478 28.738 -1.172 0.000 1.391 277 Q HN 0.321 nan 8.270 nan 0.000 0.428 278 I N 4.001 124.506 120.570 -0.109 0.000 2.521 278 I HA 0.271 4.441 4.170 0.000 0.000 0.277 278 I C -0.895 175.275 176.117 0.089 0.000 1.054 278 I CA -0.629 60.677 61.300 0.011 0.000 1.117 278 I CB 1.319 39.250 38.000 -0.116 0.000 1.217 278 I HN 0.576 nan 8.210 nan 0.000 0.469 279 I N 6.457 127.140 120.570 0.188 0.000 2.588 279 I HA 0.052 4.222 4.170 0.000 0.000 0.283 279 I C 0.142 176.337 176.117 0.130 0.000 1.119 279 I CA 0.179 61.576 61.300 0.162 0.000 1.419 279 I CB 0.797 38.885 38.000 0.147 0.000 1.394 279 I HN 0.164 nan 8.210 nan 0.000 0.562 280 V N 6.722 126.672 119.914 0.060 0.000 2.305 280 V HA 0.466 4.586 4.120 0.000 0.000 0.275 280 V C 0.317 176.391 176.094 -0.033 0.000 1.020 280 V CA -0.869 61.462 62.300 0.052 0.000 0.811 280 V CB 1.080 32.934 31.823 0.051 0.000 1.031 280 V HN 0.845 nan 8.190 nan 0.000 0.439 281 A N 4.046 126.825 122.820 -0.068 0.000 2.457 281 A HA 0.450 4.770 4.320 0.000 0.000 0.298 281 A C 0.261 177.799 177.584 -0.076 0.000 1.288 281 A CA 0.154 52.101 52.037 -0.150 0.000 0.956 281 A CB -0.310 18.581 19.000 -0.182 0.000 1.135 281 A HN 0.781 nan 8.150 nan 0.000 0.535 282 N N 1.949 120.606 118.700 -0.071 0.000 2.566 282 N HA 0.388 5.129 4.740 0.000 0.000 0.299 282 N C -0.061 175.421 175.510 -0.046 0.000 1.277 282 N CA -0.315 52.712 53.050 -0.038 0.000 0.965 282 N CB 0.276 38.752 38.487 -0.019 0.000 1.142 282 N HN 0.549 nan 8.380 nan 0.000 0.596 288 E N 0.922 121.115 120.200 -0.011 0.000 2.219 288 E HA -0.155 4.195 4.350 0.000 0.000 0.198 288 E C 1.743 178.335 176.600 -0.013 0.000 0.998 288 E CA 1.305 57.698 56.400 -0.010 0.000 0.818 288 E CB -0.344 29.350 29.700 -0.011 0.000 0.741 288 E HN 0.388 nan 8.360 nan 0.000 0.477 289 A N 1.577 124.386 122.820 -0.019 0.000 1.986 289 A HA -0.196 4.124 4.320 0.000 0.000 0.220 289 A C 2.404 179.975 177.584 -0.021 0.000 1.171 289 A CA 1.691 53.711 52.037 -0.027 0.000 0.640 289 A CB -0.597 18.384 19.000 -0.033 0.000 0.811 289 A HN 0.325 nan 8.150 nan 0.000 0.451 290 A N -0.512 122.299 122.820 -0.015 0.000 1.865 290 A HA -0.212 4.108 4.320 0.000 0.000 0.217 290 A C 2.056 179.638 177.584 -0.004 0.000 1.191 290 A CA 1.889 53.920 52.037 -0.011 0.000 0.623 290 A CB -0.475 18.520 19.000 -0.009 0.000 0.826 290 A HN 0.649 nan 8.150 nan 0.000 0.444 291 E N -0.735 119.464 120.200 -0.001 0.000 2.250 291 E HA -0.097 4.253 4.350 0.000 0.000 0.192 291 E C 1.642 178.253 176.600 0.017 0.000 0.986 291 E CA 0.374 56.778 56.400 0.006 0.000 0.849 291 E CB -0.055 29.647 29.700 0.003 0.000 0.797 291 E HN 0.533 nan 8.360 nan 0.000 0.482 292 N N 1.067 119.777 118.700 0.015 0.000 2.104 292 N HA -0.200 4.540 4.740 0.000 0.000 0.190 292 N C 1.985 177.539 175.510 0.074 0.000 1.024 292 N CA 0.896 53.967 53.050 0.035 0.000 0.853 292 N CB -0.207 38.284 38.487 0.007 0.000 1.008 292 N HN 0.279 nan 8.380 nan 0.000 0.424 293 L N 1.492 122.740 121.223 0.042 0.000 2.141 293 L HA -0.117 4.223 4.340 0.000 0.000 0.209 293 L C 2.361 179.298 176.870 0.112 0.000 1.094 293 L CA 1.285 56.171 54.840 0.076 0.000 0.763 293 L CB -0.185 41.880 42.059 0.011 0.000 0.908 293 L HN 0.177 nan 8.230 nan 0.000 0.437 294 E N 0.075 120.310 120.200 0.058 0.000 2.038 294 E HA -0.292 4.058 4.350 0.000 0.000 0.195 294 E C 2.066 178.686 176.600 0.034 0.000 1.000 294 E CA 1.488 57.909 56.400 0.035 0.000 0.803 294 E CB -0.201 29.508 29.700 0.014 0.000 0.750 294 E HN 0.614 nan 8.360 nan 0.000 0.448 295 A N 0.414 123.259 122.820 0.042 0.000 1.898 295 A HA -0.140 4.180 4.320 0.000 0.000 0.216 295 A C 2.049 179.636 177.584 0.004 0.000 1.181 295 A CA 1.236 53.279 52.037 0.011 0.000 0.620 295 A CB -0.946 18.066 19.000 0.020 0.000 0.819 295 A HN 0.525 nan 8.150 nan 0.000 0.442 296 F N 1.018 120.945 119.950 -0.038 0.000 2.065 296 F HA -0.216 4.312 4.527 0.000 0.000 0.298 296 F C 2.232 178.004 175.800 -0.047 0.000 1.112 296 F CA 2.276 60.267 58.000 -0.016 0.000 1.212 296 F CB -0.090 38.910 39.000 -0.000 0.000 0.975 296 F HN 0.072 nan 8.300 nan 0.000 0.476 297 K N -0.084 120.373 120.400 0.095 0.000 2.160 297 K HA -0.241 4.079 4.320 0.000 0.000 0.206 297 K C 1.928 178.448 176.600 -0.134 0.000 1.047 297 K CA 1.795 58.083 56.287 0.001 0.000 0.930 297 K CB -0.321 32.210 32.500 0.052 0.000 0.720 297 K HN 0.340 nan 8.250 nan 0.000 0.450 298 E N 1.096 121.206 120.200 -0.150 0.000 1.999 298 E HA -0.143 4.207 4.350 0.000 0.000 0.194 298 E C 1.800 178.226 176.600 -0.290 0.000 0.995 298 E CA 1.318 57.613 56.400 -0.174 0.000 0.825 298 E CB -0.093 29.522 29.700 -0.142 0.000 0.777 298 E HN -0.065 nan 8.360 nan 0.000 0.459 299 K N 0.274 120.410 120.400 -0.440 0.000 2.207 299 K HA -0.144 4.176 4.320 0.000 0.000 0.208 299 K C 0.376 176.510 176.600 -0.775 0.000 1.046 299 K CA 0.620 56.441 56.287 -0.777 0.000 0.929 299 K CB -0.567 31.181 32.500 -1.254 0.000 0.720 299 K HN 0.175 nan 8.250 nan 0.000 0.463 300 L N 0.739 121.643 121.223 -0.532 0.000 2.534 300 L HA -0.051 4.289 4.340 0.000 0.000 0.271 300 L C 0.152 176.958 176.870 -0.106 0.000 1.178 300 L CA 0.479 55.203 54.840 -0.194 0.000 0.907 300 L CB 0.739 42.598 42.059 -0.333 0.000 1.164 300 L HN 0.202 nan 8.230 nan 0.000 0.482 301 T N 1.943 116.501 114.554 0.008 0.000 2.971 301 T HA 0.145 4.495 4.350 0.000 0.000 0.252 301 T C 0.341 175.020 174.700 -0.036 0.000 1.022 301 T CA -0.327 61.763 62.100 -0.017 0.000 0.980 301 T CB 0.001 68.876 68.868 0.012 0.000 1.044 301 T HN 0.586 nan 8.240 nan 0.000 0.501 302 D N 1.926 122.300 120.400 -0.043 0.000 2.369 302 D HA 0.044 4.684 4.640 0.000 0.000 0.241 302 D C 0.654 176.837 176.300 -0.195 0.000 1.271 302 D CA -0.099 53.776 54.000 -0.209 0.000 0.942 302 D CB 0.723 41.279 40.800 -0.405 0.000 1.129 302 D HN 0.003 nan 8.370 nan 0.000 0.476 303 D N -0.728 119.497 120.400 -0.293 0.000 2.354 303 D HA -0.061 4.579 4.640 0.000 0.000 0.209 303 D C -0.014 176.318 176.300 0.053 0.000 1.015 303 D CA -0.080 53.864 54.000 -0.094 0.000 0.867 303 D CB 0.215 40.983 40.800 -0.053 0.000 0.933 303 D HN 0.390 nan 8.370 nan 0.000 0.520 304 Y N 2.593 122.966 120.300 0.121 0.000 2.881 304 Y HA -0.027 4.524 4.550 0.000 0.000 0.335 304 Y C -1.506 174.487 175.900 0.154 0.000 1.263 304 Y CA -1.543 56.645 58.100 0.147 0.000 1.572 304 Y CB -0.049 38.524 38.460 0.189 0.000 1.237 304 Y HN 0.072 nan 8.280 nan 0.000 0.568 305 P HA 0.083 nan 4.420 nan 0.000 0.276 305 P C -0.747 176.800 177.300 0.411 0.000 1.235 305 P CA -0.133 63.175 63.100 0.347 0.000 0.772 305 P CB 1.515 33.494 31.700 0.465 0.000 0.871 306 V N 5.033 125.112 119.914 0.275 0.000 2.383 306 V HA 0.249 4.369 4.120 0.000 0.000 0.275 306 V C -0.064 176.140 176.094 0.184 0.000 1.036 306 V CA -0.134 62.318 62.300 0.253 0.000 0.889 306 V CB 0.084 32.007 31.823 0.167 0.000 0.985 306 V HN 0.358 nan 8.190 nan 0.000 0.459 307 F N 7.117 127.090 119.950 0.038 0.000 2.359 307 F HA 0.454 4.981 4.527 0.000 0.000 0.369 307 F C -2.081 173.718 175.800 -0.002 0.000 1.084 307 F CA -2.778 55.237 58.000 0.025 0.000 1.096 307 F CB 1.779 40.799 39.000 0.034 0.000 1.335 307 F HN 0.318 nan 8.300 nan 0.000 0.457 308 P HA 0.473 nan 4.420 nan 0.000 0.293 308 P C -0.911 176.407 177.300 0.031 0.000 1.300 308 P CA -0.283 62.832 63.100 0.024 0.000 0.792 308 P CB 1.912 33.602 31.700 -0.016 0.000 0.925 309 I N -0.512 120.074 120.570 0.027 0.000 2.865 309 I HA 0.627 4.797 4.170 0.000 0.000 0.302 309 I C -0.729 175.391 176.117 0.005 0.000 1.140 309 I CA -0.929 60.385 61.300 0.023 0.000 1.021 309 I CB 2.148 40.173 38.000 0.041 0.000 1.233 309 I HN 0.027 nan 8.210 nan 0.000 0.427 310 S N 3.059 118.760 115.700 0.001 0.000 2.549 310 S HA 0.835 5.306 4.470 0.000 0.000 0.297 310 S C -0.183 174.415 174.600 -0.003 0.000 1.115 310 S CA -0.176 58.022 58.200 -0.005 0.000 1.059 310 S CB 1.468 64.663 63.200 -0.007 0.000 1.046 310 S HN 1.807 nan 8.310 nan 0.000 0.506 311 A N 1.464 124.281 122.820 -0.004 0.000 1.484 311 A HA -0.114 4.207 4.320 0.000 0.000 0.189 311 A C 0.115 177.698 177.584 -0.001 0.000 1.227 311 A CA -0.242 51.793 52.037 -0.003 0.000 0.644 311 A CB -1.622 17.375 19.000 -0.004 0.000 1.124 311 A HN 0.943 nan 8.150 nan 0.000 0.178 312 V N 5.342 125.257 119.914 0.000 0.000 2.450 312 V HA 0.188 4.308 4.120 0.000 0.000 0.264 312 V C 1.118 177.212 176.094 -0.001 0.000 0.996 312 V CA 1.307 63.608 62.300 0.002 0.000 1.138 312 V CB -0.786 31.040 31.823 0.005 0.000 1.051 312 V HN 0.941 nan 8.190 nan 0.000 0.470 313 T N 4.418 118.969 114.554 -0.004 0.000 2.942 313 T HA 0.393 4.743 4.350 0.000 0.000 0.289 313 T C 0.968 175.659 174.700 -0.014 0.000 1.044 313 T CA -0.756 61.339 62.100 -0.009 0.000 1.023 313 T CB 2.066 70.927 68.868 -0.011 0.000 1.123 313 T HN 0.461 nan 8.240 nan 0.000 0.512 314 R N 0.484 120.974 120.500 -0.017 0.000 2.189 314 R HA 0.084 4.424 4.340 0.000 0.000 0.218 314 R C 1.830 178.107 176.300 -0.037 0.000 1.074 314 R CA 1.240 57.326 56.100 -0.024 0.000 0.991 314 R CB -0.066 30.223 30.300 -0.019 0.000 0.883 314 R HN 0.577 nan 8.270 nan 0.000 0.457 315 E N -1.362 118.817 120.200 -0.035 0.000 2.206 315 E HA 0.075 4.426 4.350 0.000 0.000 0.195 315 E C 1.451 178.022 176.600 -0.049 0.000 0.935 315 E CA 0.863 57.235 56.400 -0.046 0.000 0.875 315 E CB 0.025 29.705 29.700 -0.033 0.000 0.841 315 E HN 0.387 nan 8.360 nan 0.000 0.477 316 G N 0.751 109.534 108.800 -0.030 0.000 2.653 316 G HA2 -0.133 3.827 3.960 0.000 0.000 0.212 316 G HA3 -0.133 3.827 3.960 0.000 0.000 0.212 316 G C 1.117 176.009 174.900 -0.013 0.000 1.138 316 G CA 0.286 45.375 45.100 -0.019 0.000 0.782 316 G HN 0.114 nan 8.290 nan 0.000 0.535 317 L N -0.389 120.816 121.223 -0.031 0.000 2.693 317 L HA 0.366 4.706 4.340 0.000 0.000 0.235 317 L C 2.314 179.134 176.870 -0.083 0.000 1.127 317 L CA -0.063 54.762 54.840 -0.025 0.000 0.914 317 L CB -0.045 42.003 42.059 -0.018 0.000 1.193 317 L HN 0.156 nan 8.230 nan 0.000 0.502 318 R N 0.482 120.891 120.500 -0.152 0.000 2.115 318 R HA -0.260 4.080 4.340 0.000 0.000 0.239 318 R C 1.890 177.896 176.300 -0.490 0.000 1.133 318 R CA 2.099 57.982 56.100 -0.362 0.000 0.935 318 R CB 0.062 30.164 30.300 -0.329 0.000 0.853 318 R HN 0.211 nan 8.270 nan 0.000 0.433 319 E N 0.412 120.501 120.200 -0.185 0.000 2.268 319 E HA -0.136 4.214 4.350 0.000 0.000 0.195 319 E C 1.738 178.483 176.600 0.242 0.000 0.995 319 E CA 0.640 57.076 56.400 0.061 0.000 0.836 319 E CB -0.193 29.623 29.700 0.193 0.000 0.763 319 E HN 0.326 nan 8.360 nan 0.000 0.491 320 L N 0.003 121.289 121.223 0.105 0.000 1.961 320 L HA -0.069 4.271 4.340 0.000 0.000 0.209 320 L C 2.035 178.835 176.870 -0.116 0.000 1.075 320 L CA 1.699 56.462 54.840 -0.129 0.000 0.749 320 L CB -0.929 41.096 42.059 -0.056 0.000 0.890 320 L HN 0.219 nan 8.230 nan 0.000 0.433 321 L N -1.011 120.213 121.223 0.002 0.000 2.064 321 L HA -0.323 4.017 4.340 0.000 0.000 0.216 321 L C 2.617 179.672 176.870 0.307 0.000 1.077 321 L CA 1.945 56.881 54.840 0.161 0.000 0.766 321 L CB -0.828 41.289 42.059 0.096 0.000 0.890 321 L HN 0.308 nan 8.230 nan 0.000 0.435 322 F N 0.066 120.062 119.950 0.077 0.000 2.065 322 F HA -0.325 4.202 4.527 0.000 0.000 0.298 322 F C 2.776 178.611 175.800 0.059 0.000 1.112 322 F CA 1.104 59.156 58.000 0.087 0.000 1.212 322 F CB -0.119 38.943 39.000 0.104 0.000 0.975 322 F HN 0.138 nan 8.300 nan 0.000 0.476 323 E N 0.630 120.950 120.200 0.201 0.000 2.051 323 E HA -0.160 4.190 4.350 0.000 0.000 0.192 323 E C 2.019 178.608 176.600 -0.018 0.000 0.991 323 E CA 1.169 57.600 56.400 0.050 0.000 0.799 323 E CB -0.528 29.058 29.700 -0.190 0.000 0.748 323 E HN 0.133 nan 8.360 nan 0.000 0.449 324 V N 0.944 120.820 119.914 -0.064 0.000 2.324 324 V HA -0.341 3.779 4.120 0.000 0.000 0.250 324 V C 2.369 178.402 176.094 -0.100 0.000 1.060 324 V CA 2.051 64.272 62.300 -0.131 0.000 1.042 324 V CB -1.145 30.590 31.823 -0.146 0.000 0.650 324 V HN 0.433 nan 8.190 nan 0.000 0.450 325 A N 0.468 123.364 122.820 0.127 0.000 1.858 325 A HA -0.230 4.091 4.320 0.000 0.000 0.216 325 A C 2.119 179.740 177.584 0.062 0.000 1.190 325 A CA 2.033 54.174 52.037 0.174 0.000 0.617 325 A CB -0.711 18.454 19.000 0.276 0.000 0.827 325 A HN 0.613 nan 8.150 nan 0.000 0.443 326 N N -0.480 118.253 118.700 0.055 0.000 2.069 326 N HA -0.216 4.524 4.740 0.000 0.000 0.191 326 N C 1.941 177.463 175.510 0.020 0.000 1.031 326 N CA 1.830 54.899 53.050 0.031 0.000 0.852 326 N CB -0.485 38.028 38.487 0.044 0.000 1.018 326 N HN 0.672 nan 8.380 nan 0.000 0.423 327 Q N 0.540 120.348 119.800 0.012 0.000 2.096 327 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 327 Q C 1.981 177.974 176.000 -0.012 0.000 0.982 327 Q CA 0.912 56.719 55.803 0.006 0.000 0.850 327 Q CB -0.227 28.503 28.738 -0.013 0.000 0.901 327 Q HN 0.176 nan 8.270 nan 0.000 0.422 328 L N 0.799 121.992 121.223 -0.051 0.000 2.187 328 L HA -0.156 4.184 4.340 0.000 0.000 0.213 328 L C 1.223 178.082 176.870 -0.018 0.000 1.100 328 L CA 1.832 56.634 54.840 -0.063 0.000 0.765 328 L CB -0.171 41.809 42.059 -0.131 0.000 0.904 328 L HN 0.255 nan 8.230 nan 0.000 0.437 329 E N -1.412 118.786 120.200 -0.003 0.000 2.474 329 E HA 0.037 4.387 4.350 0.000 0.000 0.194 329 E C 0.681 177.280 176.600 -0.001 0.000 1.041 329 E CA 0.054 56.454 56.400 0.001 0.000 0.874 329 E CB 0.139 29.843 29.700 0.006 0.000 0.914 329 E HN 0.511 nan 8.360 nan 0.000 0.498 330 N N 0.255 118.959 118.700 0.006 0.000 2.170 330 N HA 0.062 4.802 4.740 0.000 0.000 0.222 330 N C -0.642 174.878 175.510 0.016 0.000 1.218 330 N CA 0.254 53.310 53.050 0.011 0.000 0.889 330 N CB 1.555 40.055 38.487 0.023 0.000 1.083 330 N HN -0.106 nan 8.380 nan 0.000 0.520 331 T N 2.710 117.275 114.554 0.018 0.000 2.807 331 T HA 0.404 4.754 4.350 0.000 0.000 0.279 331 T C -2.483 172.211 174.700 -0.009 0.000 0.993 331 T CA -1.114 61.010 62.100 0.039 0.000 0.970 331 T CB 2.922 71.854 68.868 0.106 0.000 0.950 331 T HN 0.013 nan 8.240 nan 0.000 0.441 332 P HA 0.357 nan 4.420 nan 0.000 0.282 332 P C -0.325 176.803 177.300 -0.288 0.000 1.259 332 P CA -0.647 62.336 63.100 -0.196 0.000 0.826 332 P CB 1.215 32.757 31.700 -0.263 0.000 1.064 333 E N 0.132 120.215 120.200 -0.194 0.000 2.428 333 E HA 0.100 4.450 4.350 0.000 0.000 0.257 333 E C -0.605 175.818 176.600 -0.295 0.000 1.197 333 E CA 0.341 56.686 56.400 -0.092 0.000 0.974 333 E CB 0.132 29.812 29.700 -0.034 0.000 0.976 333 E HN 0.390 nan 8.360 nan 0.000 0.463 334 F N 0.732 120.671 119.950 -0.019 0.000 2.471 334 F HA 0.277 4.804 4.527 0.000 0.000 0.318 334 F C -2.175 173.607 175.800 -0.030 0.000 1.308 334 F CA -1.990 55.997 58.000 -0.023 0.000 1.162 334 F CB 0.732 39.717 39.000 -0.024 0.000 1.383 334 F HN 0.067 nan 8.300 nan 0.000 0.552 335 P HA 0.038 nan 4.420 nan 0.000 0.269 335 P C 0.765 178.055 177.300 -0.016 0.000 1.209 335 P CA -0.082 63.034 63.100 0.026 0.000 0.776 335 P CB 1.031 32.740 31.700 0.015 0.000 0.876 336 L N 1.907 123.086 121.223 -0.074 0.000 2.056 336 L HA -0.040 4.301 4.340 0.000 0.000 0.207 336 L C 0.595 177.160 176.870 -0.509 0.000 1.078 336 L CA 1.607 56.272 54.840 -0.292 0.000 0.749 336 L CB -1.090 40.752 42.059 -0.362 0.000 0.901 336 L HN 0.407 nan 8.230 nan 0.000 0.433 337 Y N -0.320 120.005 120.300 0.042 0.000 2.446 337 Y HA 0.294 4.844 4.550 0.000 0.000 0.345 337 Y C 0.587 176.499 175.900 0.019 0.000 0.984 337 Y CA -1.698 56.419 58.100 0.029 0.000 1.058 337 Y CB 1.180 39.657 38.460 0.029 0.000 1.220 337 Y HN 0.051 nan 8.280 nan 0.000 0.455 338 D N 0.649 121.149 120.400 0.166 0.000 2.399 338 D HA 0.033 4.673 4.640 0.000 0.000 0.288 338 D C -0.276 176.073 176.300 0.082 0.000 1.197 338 D CA -0.199 53.852 54.000 0.086 0.000 1.081 338 D CB 0.515 41.347 40.800 0.053 0.000 1.139 338 D HN 0.438 nan 8.370 nan 0.000 0.554 339 E N -0.518 119.710 120.200 0.047 0.000 2.434 339 E HA 0.131 4.481 4.350 0.000 0.000 0.243 339 E C -0.564 176.051 176.600 0.026 0.000 1.250 339 E CA -0.135 56.285 56.400 0.033 0.000 1.568 339 E CB -0.017 29.694 29.700 0.018 0.000 1.435 339 E HN 0.437 nan 8.360 nan 0.000 0.432 340 E N 1.220 121.441 120.200 0.035 0.000 2.464 340 E HA 0.114 4.464 4.350 0.000 0.000 0.260 340 E C -0.829 175.776 176.600 0.008 0.000 1.318 340 E CA -0.128 56.286 56.400 0.024 0.000 1.571 340 E CB -0.048 29.674 29.700 0.037 0.000 1.525 340 E HN -0.098 nan 8.360 nan 0.000 0.449 341 E N 1.960 122.160 120.200 0.000 0.000 2.916 341 E HA 0.385 4.736 4.350 0.000 0.000 0.217 341 E C -0.998 175.595 176.600 -0.011 0.000 1.100 341 E CA -0.302 56.089 56.400 -0.014 0.000 0.891 341 E CB 0.709 30.396 29.700 -0.021 0.000 1.311 341 E HN 0.201 nan 8.360 nan 0.000 0.421 342 L N 0.000 121.217 121.223 -0.010 0.000 2.949 342 L HA 0.000 4.340 4.340 0.000 0.000 0.249 342 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 342 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502