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 3ean_1_F DATA FIRST_RESID 11 DATA SEQUENCE YDFDLIIIGG GSGGLAAAKE AAKFDKKVMV LDFVTPTPLG TRWGLGGTcV DATA SEQUENCE NVGcIPKKLM HQAALLGQAL KDSRNYGWKL EDTVKHDWEK MTESVQNHIG DATA SEQUENCE SLNWGYRVAL REKKVVYENA YGKFIGPHKI MATNNKGKEK VYSAERFLIA DATA SEQUENCE TGERPRYLGI PGDKEYCISS DDLFSLPYCP GKTLVVGASY VALECAGFLA DATA SEQUENCE GIGLDVTVMV RSILLRGFDQ DMANKIGEHM EEHGIKFIRQ FVPTKIEQIE DATA SEQUENCE AGTPGRLKVT AKSTNSEETI EDEFNTVLLA VGRDSCTRTI GLETVGVKIN DATA SEQUENCE EKTGKIPVTD EEQTNVPYIY AIGDILEGKL ELTPVAIQAG RLLAQRLYGG DATA SEQUENCE STVKCDYDNV PTTVFTPLEY GCCGLSEEKA VEKFGEENIE VYHSFFWPLE DATA SEQUENCE WTVPSRDNNK CYAKVICNLK DNERVVGFHV LGPNAGEVTQ GFAAALKCGL DATA SEQUENCE TKQQLDSTIG IHPVCAEIFT TLSVTKRSGG DILQSGCXG 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.201 11 Y C 0.000 175.893 175.900 -0.012 0.000 1.272 11 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 11 Y CB 0.000 38.487 38.460 0.044 0.000 1.050 12 D N -0.043 120.503 120.400 0.245 0.000 2.120 12 D HA 0.153 4.787 4.640 -0.011 0.000 0.202 12 D C -0.606 175.502 176.300 -0.319 0.000 0.972 12 D CA 1.811 55.829 54.000 0.031 0.000 0.837 12 D CB 0.230 41.226 40.800 0.326 0.000 0.989 12 D HN 0.212 nan 8.370 nan 0.000 0.469 13 F N -0.498 119.506 119.950 0.090 0.000 2.599 13 F HA 0.271 4.791 4.527 -0.011 0.000 0.311 13 F C 1.001 176.804 175.800 0.004 0.000 1.076 13 F CA -0.996 57.009 58.000 0.008 0.000 0.937 13 F CB 1.749 40.706 39.000 -0.072 0.000 1.282 13 F HN -0.319 nan 8.300 nan 0.000 0.460 14 D N 0.660 121.169 120.400 0.181 0.000 2.117 14 D HA -0.038 4.595 4.640 -0.011 0.000 0.198 14 D C -0.043 176.319 176.300 0.104 0.000 0.982 14 D CA 1.663 55.740 54.000 0.129 0.000 0.828 14 D CB 0.437 41.258 40.800 0.035 0.000 0.967 14 D HN 0.133 nan 8.370 nan 0.000 0.464 15 L N 0.506 121.768 121.223 0.065 0.000 2.470 15 L HA 0.404 4.737 4.340 -0.011 0.000 0.268 15 L C -1.535 175.243 176.870 -0.154 0.000 0.964 15 L CA -0.417 54.411 54.840 -0.019 0.000 0.839 15 L CB 2.213 44.329 42.059 0.096 0.000 1.276 15 L HN -0.226 nan 8.230 nan 0.000 0.403 16 I N 5.998 126.367 120.570 -0.335 0.000 2.362 16 I HA 0.428 4.592 4.170 -0.011 0.000 0.289 16 I C -0.592 175.466 176.117 -0.097 0.000 0.994 16 I CA -0.442 60.668 61.300 -0.316 0.000 1.158 16 I CB 1.682 39.445 38.000 -0.395 0.000 1.315 16 I HN 0.509 nan 8.210 nan 0.000 0.451 17 I N 7.294 127.814 120.570 -0.083 0.000 2.336 17 I HA 0.333 4.496 4.170 -0.011 0.000 0.292 17 I C -0.250 175.850 176.117 -0.028 0.000 0.991 17 I CA -0.395 60.899 61.300 -0.011 0.000 1.227 17 I CB 1.239 39.226 38.000 -0.021 0.000 1.366 17 I HN 0.375 nan 8.210 nan 0.000 0.466 18 I N 6.339 126.908 120.570 -0.001 0.000 2.306 18 I HA 0.575 4.738 4.170 -0.011 0.000 0.288 18 I C 0.490 176.580 176.117 -0.044 0.000 1.036 18 I CA -0.209 61.052 61.300 -0.065 0.000 1.221 18 I CB 0.810 38.737 38.000 -0.121 0.000 1.385 18 I HN 0.798 nan 8.210 nan 0.000 0.472 19 G N 3.623 112.399 108.800 -0.040 0.000 3.233 19 G HA2 0.071 4.025 3.960 -0.011 0.000 0.686 19 G HA3 0.071 4.025 3.960 -0.011 0.000 0.686 19 G C -0.136 174.757 174.900 -0.012 0.000 1.153 19 G CA -0.559 44.535 45.100 -0.010 0.000 0.853 19 G HN 0.953 nan 8.290 nan 0.000 0.582 20 G N 0.833 109.626 108.800 -0.011 0.000 4.637 20 G HA2 0.704 4.658 3.960 -0.011 0.000 0.308 20 G HA3 0.704 4.658 3.960 -0.011 0.000 0.308 20 G C 0.774 175.597 174.900 -0.129 0.000 1.377 20 G CA 0.863 45.916 45.100 -0.077 0.000 1.176 20 G HN 1.267 nan 8.290 nan 0.000 0.601 21 G N 0.066 108.815 108.800 -0.086 0.000 2.641 21 G HA2 0.388 4.342 3.960 -0.011 0.000 0.239 21 G HA3 0.388 4.342 3.960 -0.011 0.000 0.239 21 G C 1.217 176.035 174.900 -0.136 0.000 1.402 21 G CA 0.345 45.387 45.100 -0.097 0.000 1.046 21 G HN 0.183 nan 8.290 nan 0.000 0.565 22 S N -0.260 115.388 115.700 -0.088 0.000 2.359 22 S HA -0.159 4.304 4.470 -0.011 0.000 0.222 22 S C 2.472 177.047 174.600 -0.042 0.000 1.038 22 S CA 2.047 60.207 58.200 -0.066 0.000 1.051 22 S CB -0.870 62.321 63.200 -0.015 0.000 0.944 22 S HN 0.779 nan 8.310 nan 0.000 0.433 23 G N 0.842 109.635 108.800 -0.011 0.000 2.433 23 G HA2 -0.034 3.920 3.960 -0.011 0.000 0.216 23 G HA3 -0.034 3.920 3.960 -0.011 0.000 0.216 23 G C 1.504 176.402 174.900 -0.004 0.000 1.186 23 G CA 0.994 46.098 45.100 0.008 0.000 0.779 23 G HN 0.586 nan 8.290 nan 0.000 0.543 24 G N 1.009 109.800 108.800 -0.014 0.000 2.529 24 G HA2 -0.236 3.717 3.960 -0.011 0.000 0.219 24 G HA3 -0.236 3.717 3.960 -0.011 0.000 0.219 24 G C 1.814 176.687 174.900 -0.045 0.000 1.177 24 G CA 0.972 46.059 45.100 -0.023 0.000 0.773 24 G HN 0.419 nan 8.290 nan 0.000 0.573 25 L N 0.504 121.672 121.223 -0.093 0.000 2.201 25 L HA 0.034 4.367 4.340 -0.011 0.000 0.212 25 L C 3.367 180.215 176.870 -0.038 0.000 1.105 25 L CA 0.729 55.505 54.840 -0.108 0.000 0.775 25 L CB -0.366 41.544 42.059 -0.250 0.000 0.913 25 L HN 0.332 nan 8.230 nan 0.000 0.440 26 A N 0.313 123.120 122.820 -0.021 0.000 1.873 26 A HA -0.123 4.190 4.320 -0.011 0.000 0.215 26 A C 2.568 180.166 177.584 0.023 0.000 1.186 26 A CA 1.578 53.620 52.037 0.009 0.000 0.616 26 A CB -0.668 18.338 19.000 0.010 0.000 0.823 26 A HN 0.357 nan 8.150 nan 0.000 0.442 27 A N -0.135 122.698 122.820 0.022 0.000 1.940 27 A HA 0.132 4.445 4.320 -0.011 0.000 0.219 27 A C 2.482 180.099 177.584 0.055 0.000 1.176 27 A CA 2.202 54.265 52.037 0.043 0.000 0.631 27 A CB -0.958 18.064 19.000 0.037 0.000 0.814 27 A HN 1.025 nan 8.150 nan 0.000 0.446 28 A N -0.143 122.692 122.820 0.025 0.000 1.873 28 A HA -0.137 4.176 4.320 -0.011 0.000 0.215 28 A C 2.170 179.767 177.584 0.023 0.000 1.186 28 A CA 1.856 53.903 52.037 0.017 0.000 0.616 28 A CB -0.441 18.550 19.000 -0.016 0.000 0.823 28 A HN 0.491 nan 8.150 nan 0.000 0.442 29 K N -0.370 120.041 120.400 0.018 0.000 2.147 29 K HA -0.203 4.111 4.320 -0.011 0.000 0.205 29 K C 1.805 178.414 176.600 0.015 0.000 1.049 29 K CA 1.900 58.195 56.287 0.013 0.000 0.936 29 K CB -0.080 32.432 32.500 0.019 0.000 0.722 29 K HN 0.378 nan 8.250 nan 0.000 0.446 30 E N 0.394 120.624 120.200 0.050 0.000 2.076 30 E HA 0.030 4.374 4.350 -0.011 0.000 0.190 30 E C 1.715 178.418 176.600 0.172 0.000 0.979 30 E CA 1.246 57.697 56.400 0.086 0.000 0.807 30 E CB -0.151 29.624 29.700 0.124 0.000 0.761 30 E HN 0.365 nan 8.360 nan 0.000 0.454 31 A N 0.810 123.754 122.820 0.207 0.000 1.933 31 A HA -0.093 4.220 4.320 -0.011 0.000 0.218 31 A C 2.377 180.038 177.584 0.128 0.000 1.175 31 A CA 1.911 54.112 52.037 0.274 0.000 0.628 31 A CB -0.920 18.197 19.000 0.196 0.000 0.814 31 A HN 0.333 nan 8.150 nan 0.000 0.444 32 A N -0.195 122.646 122.820 0.036 0.000 2.019 32 A HA -0.162 4.151 4.320 -0.011 0.000 0.219 32 A C 2.003 179.537 177.584 -0.083 0.000 1.164 32 A CA 1.705 53.730 52.037 -0.020 0.000 0.644 32 A CB -0.436 18.551 19.000 -0.021 0.000 0.805 32 A HN 0.563 nan 8.150 nan 0.000 0.449 33 K N -1.409 118.885 120.400 -0.178 0.000 2.281 33 K HA -0.109 4.204 4.320 -0.011 0.000 0.203 33 K C 0.270 176.550 176.600 -0.533 0.000 1.046 33 K CA 1.209 57.248 56.287 -0.413 0.000 0.938 33 K CB -0.246 31.860 32.500 -0.657 0.000 0.737 33 K HN 0.625 nan 8.250 nan 0.000 0.458 34 F N 0.575 120.504 119.950 -0.034 0.000 2.639 34 F HA 0.082 4.602 4.527 -0.011 0.000 0.300 34 F C -0.116 175.636 175.800 -0.082 0.000 1.109 34 F CA -0.646 57.328 58.000 -0.043 0.000 1.335 34 F CB 0.002 38.991 39.000 -0.019 0.000 1.014 34 F HN -0.018 nan 8.300 nan 0.000 0.537 35 D N 1.984 122.393 120.400 0.015 0.000 2.904 35 D HA -0.201 4.433 4.640 -0.011 0.000 0.231 35 D C -0.562 175.719 176.300 -0.033 0.000 1.185 35 D CA 0.576 54.571 54.000 -0.009 0.000 0.783 35 D CB -0.261 40.539 40.800 -0.001 0.000 0.961 35 D HN 0.028 nan 8.370 nan 0.000 0.409 36 K N 1.564 121.919 120.400 -0.075 0.000 2.328 36 K HA 0.405 4.719 4.320 -0.011 0.000 0.246 36 K C 0.166 176.739 176.600 -0.045 0.000 0.955 36 K CA -0.893 55.316 56.287 -0.131 0.000 0.817 36 K CB 1.331 33.609 32.500 -0.370 0.000 1.208 36 K HN 0.111 nan 8.250 nan 0.000 0.432 37 K N 1.583 121.983 120.400 -0.000 0.000 2.338 37 K HA 0.250 4.564 4.320 -0.011 0.000 0.290 37 K C -0.430 176.347 176.600 0.295 0.000 1.069 37 K CA -0.253 56.112 56.287 0.130 0.000 0.941 37 K CB 0.552 33.045 32.500 -0.011 0.000 1.023 37 K HN 0.189 nan 8.250 nan 0.000 0.477 38 V N 4.612 124.676 119.914 0.251 0.000 2.656 38 V HA 0.441 4.554 4.120 -0.011 0.000 0.307 38 V C -0.453 175.561 176.094 -0.135 0.000 1.051 38 V CA -0.946 61.394 62.300 0.066 0.000 0.893 38 V CB 1.785 33.611 31.823 0.004 0.000 0.999 38 V HN 0.777 nan 8.190 nan 0.000 0.426 39 M N 4.624 123.957 119.600 -0.444 0.000 2.326 39 M HA 0.692 5.165 4.480 -0.011 0.000 0.306 39 M C -1.806 174.289 176.300 -0.342 0.000 1.054 39 M CA -0.525 54.410 55.300 -0.607 0.000 0.922 39 M CB 1.975 33.799 32.600 -1.294 0.000 1.632 39 M HN 0.448 nan 8.290 nan 0.000 0.436 40 V N 6.298 126.097 119.914 -0.191 0.000 2.370 40 V HA 0.407 4.521 4.120 -0.011 0.000 0.279 40 V C -0.320 175.748 176.094 -0.043 0.000 1.029 40 V CA -0.588 61.668 62.300 -0.074 0.000 0.870 40 V CB 1.364 33.192 31.823 0.009 0.000 0.984 40 V HN 0.785 nan 8.190 nan 0.000 0.451 41 L N 4.650 125.827 121.223 -0.078 0.000 2.275 41 L HA 0.615 4.948 4.340 -0.011 0.000 0.288 41 L C -0.625 176.267 176.870 0.036 0.000 1.046 41 L CA -0.145 54.659 54.840 -0.060 0.000 0.805 41 L CB 1.435 43.419 42.059 -0.125 0.000 1.193 41 L HN 0.647 nan 8.230 nan 0.000 0.426 42 D N 2.770 123.256 120.400 0.144 0.000 2.936 42 D HA 0.525 5.158 4.640 -0.011 0.000 0.238 42 D C -1.659 174.783 176.300 0.235 0.000 1.248 42 D CA -0.194 53.916 54.000 0.184 0.000 0.903 42 D CB 1.657 42.586 40.800 0.215 0.000 1.544 42 D HN 0.234 nan 8.370 nan 0.000 0.543 43 F N 3.694 123.672 119.950 0.046 0.000 2.581 43 F HA 0.537 5.059 4.527 -0.010 0.000 0.311 43 F C -1.574 174.249 175.800 0.038 0.000 1.113 43 F CA -0.678 57.357 58.000 0.059 0.000 0.935 43 F CB 1.728 40.807 39.000 0.132 0.000 1.232 43 F HN 0.141 nan 8.300 nan 0.000 0.445 44 V N 4.439 124.046 119.914 -0.511 0.000 2.311 44 V HA 0.269 4.383 4.120 -0.011 0.000 0.275 44 V C -0.100 175.755 176.094 -0.398 0.000 1.022 44 V CA -0.609 61.434 62.300 -0.428 0.000 0.830 44 V CB 1.226 32.558 31.823 -0.818 0.000 1.012 44 V HN 0.828 nan 8.190 nan 0.000 0.452 45 T N 4.691 119.257 114.554 0.020 0.000 2.901 45 T HA 0.414 4.757 4.350 -0.011 0.000 0.301 45 T C -2.260 172.367 174.700 -0.122 0.000 1.012 45 T CA -1.293 60.856 62.100 0.082 0.000 1.135 45 T CB 0.979 69.929 68.868 0.137 0.000 0.936 45 T HN 0.411 nan 8.240 nan 0.000 0.539 46 P HA 0.232 nan 4.420 nan 0.000 0.274 46 P C 0.529 177.808 177.300 -0.034 0.000 1.237 46 P CA -0.508 62.510 63.100 -0.136 0.000 0.793 46 P CB 0.201 31.858 31.700 -0.071 0.000 0.977 47 T N -1.092 113.478 114.554 0.026 0.000 2.802 47 T HA 0.129 4.473 4.350 -0.011 0.000 0.305 47 T C -1.680 173.060 174.700 0.065 0.000 1.053 47 T CA -1.141 61.032 62.100 0.121 0.000 1.058 47 T CB -0.654 68.340 68.868 0.210 0.000 0.988 47 T HN 0.204 nan 8.240 nan 0.000 0.539 48 P HA -0.026 nan 4.420 nan 0.000 0.218 48 P C 1.200 178.499 177.300 -0.003 0.000 1.146 48 P CA 1.009 64.090 63.100 -0.032 0.000 0.813 48 P CB -0.097 31.515 31.700 -0.146 0.000 0.778 49 L N -2.999 118.255 121.223 0.052 0.000 2.591 49 L HA 0.260 4.593 4.340 -0.011 0.000 0.228 49 L C 1.396 178.304 176.870 0.063 0.000 1.133 49 L CA 0.614 55.491 54.840 0.061 0.000 0.880 49 L CB -0.696 41.423 42.059 0.100 0.000 1.033 49 L HN 0.126 nan 8.230 nan 0.000 0.450 50 G N -0.116 108.715 108.800 0.051 0.000 2.141 50 G HA2 -0.230 3.723 3.960 -0.011 0.000 0.231 50 G HA3 -0.230 3.723 3.960 -0.011 0.000 0.231 50 G C 0.263 175.189 174.900 0.044 0.000 0.984 50 G CA 0.049 45.170 45.100 0.035 0.000 0.660 50 G HN 0.234 nan 8.290 nan 0.000 0.525 51 T N 1.367 115.974 114.554 0.088 0.000 2.851 51 T HA 0.566 4.909 4.350 -0.011 0.000 0.298 51 T C 0.704 175.413 174.700 0.016 0.000 0.977 51 T CA 0.214 62.401 62.100 0.145 0.000 1.126 51 T CB 1.100 70.138 68.868 0.284 0.000 0.916 51 T HN 0.475 nan 8.240 nan 0.000 0.529 52 R N 1.398 121.901 120.500 0.006 0.000 2.892 52 R HA 0.749 5.082 4.340 -0.011 0.000 0.265 52 R C -1.227 175.096 176.300 0.038 0.000 1.025 52 R CA -1.000 54.953 56.100 -0.245 0.000 0.982 52 R CB 1.979 32.164 30.300 -0.193 0.000 1.185 52 R HN 0.793 nan 8.270 nan 0.000 0.484 53 W N -1.224 120.071 121.300 -0.009 0.000 3.005 53 W HA 0.658 5.311 4.660 -0.012 0.000 0.343 53 W C -0.567 175.945 176.519 -0.013 0.000 1.243 53 W CA -1.272 56.077 57.345 0.006 0.000 1.186 53 W CB -0.075 29.401 29.460 0.026 0.000 1.453 53 W HN 0.674 nan 8.180 nan 0.000 0.575 54 G N 0.551 109.530 108.800 0.299 0.000 2.508 54 G HA2 0.418 4.372 3.960 -0.011 0.000 0.278 54 G HA3 0.418 4.372 3.960 -0.011 0.000 0.278 54 G C -0.923 174.080 174.900 0.172 0.000 1.389 54 G CA -0.949 44.252 45.100 0.169 0.000 1.050 54 G HN 0.810 nan 8.290 nan 0.000 0.522 55 L N -0.130 121.127 121.223 0.056 0.000 2.506 55 L HA 0.425 4.758 4.340 -0.011 0.000 0.281 55 L C 1.413 178.257 176.870 -0.043 0.000 1.228 55 L CA 2.173 56.981 54.840 -0.054 0.000 0.850 55 L CB 0.950 42.846 42.059 -0.271 0.000 1.110 55 L HN 1.225 nan 8.230 nan 0.000 0.496 56 G N 1.230 109.928 108.800 -0.169 0.000 2.367 56 G HA2 0.289 4.242 3.960 -0.011 0.000 0.181 56 G HA3 0.289 4.242 3.960 -0.011 0.000 0.181 56 G C 0.780 175.573 174.900 -0.179 0.000 1.000 56 G CA 0.083 44.992 45.100 -0.319 0.000 0.693 56 G HN 1.841 nan 8.290 nan 0.000 0.480 57 G N -0.959 107.833 108.800 -0.015 0.000 2.632 57 G HA2 0.051 4.004 3.960 -0.011 0.000 0.224 57 G HA3 0.051 4.004 3.960 -0.011 0.000 0.224 57 G C 0.811 175.733 174.900 0.037 0.000 1.341 57 G CA 0.756 45.887 45.100 0.051 0.000 0.880 57 G HN 1.122 nan 8.290 nan 0.000 0.566 58 T N -0.483 114.090 114.554 0.033 0.000 2.770 58 T HA -0.123 4.221 4.350 -0.011 0.000 0.263 58 T C 2.465 177.107 174.700 -0.096 0.000 1.039 58 T CA 2.454 64.537 62.100 -0.028 0.000 1.142 58 T CB -0.595 68.302 68.868 0.048 0.000 0.868 58 T HN 1.036 nan 8.240 nan 0.000 0.435 59 c N 1.302 119.873 118.600 -0.049 0.000 2.413 59 c HA -0.069 4.494 4.570 -0.011 0.000 0.276 59 c C 2.758 176.785 174.090 -0.105 0.000 1.236 59 c CA 0.736 57.031 56.329 -0.057 0.000 1.735 59 c CB -1.208 41.292 42.510 -0.017 0.000 2.031 59 c HN 0.367 nan 8.230 nan 0.000 0.474 60 V N 1.626 121.488 119.914 -0.087 0.000 2.358 60 V HA -0.141 3.972 4.120 -0.011 0.000 0.246 60 V C 2.231 178.232 176.094 -0.156 0.000 1.047 60 V CA 2.348 64.607 62.300 -0.069 0.000 1.035 60 V CB -0.627 31.208 31.823 0.020 0.000 0.658 60 V HN 0.604 nan 8.190 nan 0.000 0.452 61 N N -0.095 118.452 118.700 -0.255 0.000 2.432 61 N HA 0.028 4.761 4.740 -0.011 0.000 0.174 61 N C 1.078 176.273 175.510 -0.526 0.000 1.037 61 N CA 1.555 54.358 53.050 -0.411 0.000 0.892 61 N CB 1.301 39.366 38.487 -0.703 0.000 1.049 61 N HN 0.542 nan 8.380 nan 0.000 0.442 62 V N -3.820 115.785 119.914 -0.514 0.000 3.399 62 V HA 0.595 4.708 4.120 -0.011 0.000 0.357 62 V C 0.471 176.446 176.094 -0.199 0.000 1.480 62 V CA -0.215 61.870 62.300 -0.359 0.000 1.263 62 V CB 0.504 31.979 31.823 -0.581 0.000 1.103 62 V HN 0.106 nan 8.190 nan 0.000 0.533 63 G N 0.112 108.729 108.800 -0.305 0.000 3.377 63 G HA2 0.250 4.204 3.960 -0.011 0.000 0.182 63 G HA3 0.250 4.204 3.960 -0.011 0.000 0.182 63 G C 1.042 175.803 174.900 -0.233 0.000 1.166 63 G CA 0.634 45.638 45.100 -0.160 0.000 0.771 63 G HN 0.301 nan 8.290 nan 0.000 0.701 64 c N 0.962 119.504 118.600 -0.097 0.000 2.363 64 c HA -0.122 4.441 4.570 -0.011 0.000 0.274 64 c C 2.726 176.689 174.090 -0.212 0.000 1.183 64 c CA 0.677 56.949 56.329 -0.096 0.000 1.771 64 c CB -1.457 41.034 42.510 -0.032 0.000 2.059 64 c HN 0.404 nan 8.230 nan 0.000 0.455 65 I N 2.379 122.821 120.570 -0.213 0.000 2.110 65 I HA -0.081 4.082 4.170 -0.011 0.000 0.236 65 I C 0.082 176.012 176.117 -0.312 0.000 1.068 65 I CA 1.729 62.908 61.300 -0.201 0.000 1.333 65 I CB -2.815 35.122 38.000 -0.104 0.000 1.054 65 I HN 0.235 nan 8.210 nan 0.000 0.402 66 P HA -0.157 nan 4.420 nan 0.000 0.223 66 P C 1.604 178.463 177.300 -0.735 0.000 1.151 66 P CA 1.356 64.084 63.100 -0.621 0.000 0.787 66 P CB -0.067 31.103 31.700 -0.882 0.000 0.788 67 K N 1.315 121.262 120.400 -0.756 0.000 2.001 67 K HA -0.153 4.160 4.320 -0.011 0.000 0.208 67 K C 2.120 178.559 176.600 -0.268 0.000 1.048 67 K CA 1.560 57.629 56.287 -0.364 0.000 0.932 67 K CB -0.504 31.944 32.500 -0.085 0.000 0.715 67 K HN -0.146 nan 8.250 nan 0.000 0.437 68 K N 1.152 121.368 120.400 -0.308 0.000 2.103 68 K HA -0.058 4.256 4.320 -0.011 0.000 0.207 68 K C 2.201 178.661 176.600 -0.233 0.000 1.048 68 K CA 1.136 57.227 56.287 -0.326 0.000 0.930 68 K CB -0.277 31.959 32.500 -0.440 0.000 0.716 68 K HN 0.181 nan 8.250 nan 0.000 0.444 69 L N -0.325 120.735 121.223 -0.272 0.000 2.093 69 L HA -0.100 4.234 4.340 -0.011 0.000 0.208 69 L C 2.415 179.126 176.870 -0.265 0.000 1.085 69 L CA 1.145 55.838 54.840 -0.244 0.000 0.755 69 L CB -0.260 41.660 42.059 -0.233 0.000 0.904 69 L HN 0.274 nan 8.230 nan 0.000 0.435 70 M N -1.600 117.767 119.600 -0.389 0.000 2.288 70 M HA -0.162 4.311 4.480 -0.011 0.000 0.266 70 M C 2.268 178.339 176.300 -0.382 0.000 1.072 70 M CA 1.061 56.031 55.300 -0.551 0.000 1.132 70 M CB -0.480 31.445 32.600 -1.126 0.000 1.386 70 M HN 0.245 nan 8.290 nan 0.000 0.432 71 H N 0.664 119.536 119.070 -0.331 0.000 2.353 71 H HA -0.206 4.344 4.556 -0.011 0.000 0.300 71 H C 2.003 177.313 175.328 -0.030 0.000 1.090 71 H CA 2.152 58.182 56.048 -0.030 0.000 1.327 71 H CB -0.104 29.672 29.762 0.023 0.000 1.383 71 H HN 0.239 nan 8.280 nan 0.000 0.508 72 Q N 0.371 120.060 119.800 -0.184 0.000 2.170 72 Q HA -0.041 4.292 4.340 -0.011 0.000 0.203 72 Q C 2.308 178.212 176.000 -0.161 0.000 0.976 72 Q CA 1.717 57.394 55.803 -0.209 0.000 0.858 72 Q CB -0.686 27.955 28.738 -0.162 0.000 0.907 72 Q HN 0.567 nan 8.270 nan 0.000 0.433 73 A N -0.135 122.604 122.820 -0.136 0.000 1.969 73 A HA 0.017 4.331 4.320 -0.011 0.000 0.218 73 A C 2.208 179.742 177.584 -0.083 0.000 1.169 73 A CA 1.676 53.659 52.037 -0.090 0.000 0.635 73 A CB -0.897 18.055 19.000 -0.081 0.000 0.810 73 A HN 0.497 nan 8.150 nan 0.000 0.445 74 A N -0.299 122.484 122.820 -0.063 0.000 1.874 74 A HA 0.110 4.424 4.320 -0.011 0.000 0.214 74 A C 2.113 179.663 177.584 -0.056 0.000 1.189 74 A CA 1.149 53.177 52.037 -0.014 0.000 0.615 74 A CB -0.561 18.519 19.000 0.132 0.000 0.830 74 A HN 0.426 nan 8.150 nan 0.000 0.443 75 L N -0.347 120.791 121.223 -0.142 0.000 2.042 75 L HA -0.221 4.112 4.340 -0.011 0.000 0.210 75 L C 2.515 179.339 176.870 -0.076 0.000 1.076 75 L CA 1.208 55.972 54.840 -0.126 0.000 0.749 75 L CB -0.595 41.343 42.059 -0.202 0.000 0.893 75 L HN 0.376 nan 8.230 nan 0.000 0.432 76 L N -0.617 120.558 121.223 -0.080 0.000 2.131 76 L HA -0.151 4.182 4.340 -0.011 0.000 0.210 76 L C 2.667 179.515 176.870 -0.036 0.000 1.092 76 L CA 1.191 55.995 54.840 -0.059 0.000 0.759 76 L CB -1.145 40.879 42.059 -0.060 0.000 0.903 76 L HN 0.337 nan 8.230 nan 0.000 0.435 77 G N -0.589 108.194 108.800 -0.028 0.000 2.446 77 G HA2 -0.363 3.591 3.960 -0.011 0.000 0.217 77 G HA3 -0.363 3.591 3.960 -0.011 0.000 0.217 77 G C 1.512 176.407 174.900 -0.009 0.000 1.168 77 G CA 0.862 45.958 45.100 -0.008 0.000 0.771 77 G HN 0.289 nan 8.290 nan 0.000 0.551 78 Q N 0.767 120.554 119.800 -0.021 0.000 2.084 78 Q HA 0.131 4.464 4.340 -0.011 0.000 0.202 78 Q C 2.671 178.663 176.000 -0.014 0.000 0.978 78 Q CA 1.906 57.691 55.803 -0.028 0.000 0.844 78 Q CB -0.699 28.006 28.738 -0.055 0.000 0.898 78 Q HN 0.373 nan 8.270 nan 0.000 0.426 79 A N 0.260 123.069 122.820 -0.018 0.000 1.940 79 A HA -0.153 4.161 4.320 -0.011 0.000 0.219 79 A C 2.107 179.684 177.584 -0.012 0.000 1.176 79 A CA 1.455 53.482 52.037 -0.017 0.000 0.631 79 A CB -0.808 18.163 19.000 -0.048 0.000 0.814 79 A HN 0.467 nan 8.150 nan 0.000 0.446 80 L N -1.013 120.200 121.223 -0.016 0.000 2.042 80 L HA -0.240 4.093 4.340 -0.011 0.000 0.210 80 L C 2.632 179.524 176.870 0.037 0.000 1.076 80 L CA 1.969 56.807 54.840 -0.004 0.000 0.749 80 L CB -0.528 41.531 42.059 0.000 0.000 0.893 80 L HN 0.389 nan 8.230 nan 0.000 0.432 81 K N -0.094 120.329 120.400 0.039 0.000 2.026 81 K HA -0.167 4.146 4.320 -0.011 0.000 0.208 81 K C 1.769 178.424 176.600 0.093 0.000 1.048 81 K CA 1.600 57.920 56.287 0.055 0.000 0.929 81 K CB -0.141 32.380 32.500 0.034 0.000 0.713 81 K HN 0.210 nan 8.250 nan 0.000 0.439 82 D N 0.263 120.726 120.400 0.105 0.000 2.149 82 D HA -0.152 4.481 4.640 -0.011 0.000 0.198 82 D C 1.974 178.464 176.300 0.316 0.000 0.990 82 D CA 1.625 55.744 54.000 0.199 0.000 0.839 82 D CB -0.361 40.565 40.800 0.209 0.000 0.948 82 D HN 0.216 nan 8.370 nan 0.000 0.460 83 S N 0.368 116.217 115.700 0.249 0.000 2.419 83 S HA -0.214 4.250 4.470 -0.011 0.000 0.235 83 S C 1.920 176.773 174.600 0.422 0.000 1.019 83 S CA 0.956 59.378 58.200 0.370 0.000 0.982 83 S CB -0.249 63.056 63.200 0.174 0.000 0.789 83 S HN 0.229 nan 8.310 nan 0.000 0.490 84 R N 1.536 122.194 120.500 0.262 0.000 2.092 84 R HA 0.005 4.338 4.340 -0.011 0.000 0.231 84 R C 1.628 178.019 176.300 0.153 0.000 1.119 84 R CA 1.428 57.649 56.100 0.201 0.000 0.970 84 R CB -0.403 29.974 30.300 0.129 0.000 0.864 84 R HN 0.353 nan 8.270 nan 0.000 0.440 85 N N -0.206 118.569 118.700 0.124 0.000 2.453 85 N HA -0.139 4.595 4.740 -0.011 0.000 0.183 85 N C 0.351 175.812 175.510 -0.082 0.000 1.041 85 N CA 0.939 53.986 53.050 -0.004 0.000 0.900 85 N CB 0.004 38.446 38.487 -0.075 0.000 0.961 85 N HN 0.359 nan 8.380 nan 0.000 0.443 86 Y N -0.971 119.384 120.300 0.093 0.000 2.468 86 Y HA 0.291 4.835 4.550 -0.011 0.000 0.268 86 Y C 1.636 177.491 175.900 -0.075 0.000 1.177 86 Y CA 0.211 58.348 58.100 0.061 0.000 1.265 86 Y CB 0.444 39.004 38.460 0.166 0.000 1.103 86 Y HN 0.075 nan 8.280 nan 0.000 0.522 87 G N -1.629 107.191 108.800 0.033 0.000 2.184 87 G HA2 -0.238 3.715 3.960 -0.011 0.000 0.206 87 G HA3 -0.238 3.715 3.960 -0.011 0.000 0.206 87 G C -0.391 174.363 174.900 -0.242 0.000 0.995 87 G CA -0.735 44.272 45.100 -0.156 0.000 0.651 87 G HN 0.253 nan 8.290 nan 0.000 0.511 88 W N 1.993 123.341 121.300 0.081 0.000 2.358 88 W HA 0.608 5.263 4.660 -0.009 0.000 0.307 88 W C 0.839 177.384 176.519 0.044 0.000 1.203 88 W CA -0.734 56.645 57.345 0.056 0.000 1.279 88 W CB 0.726 30.219 29.460 0.055 0.000 1.264 88 W HN -0.036 nan 8.180 nan 0.000 0.474 89 K N 3.868 124.402 120.400 0.225 0.000 2.408 89 K HA 0.068 4.381 4.320 -0.011 0.000 0.231 89 K C -0.130 176.559 176.600 0.148 0.000 1.261 89 K CA -0.336 56.038 56.287 0.144 0.000 1.193 89 K CB -0.235 32.321 32.500 0.092 0.000 1.431 89 K HN 0.199 nan 8.250 nan 0.000 0.243 90 L N 1.952 123.267 121.223 0.154 0.000 2.399 90 L HA 0.146 4.480 4.340 -0.011 0.000 0.266 90 L C 0.514 177.432 176.870 0.080 0.000 1.114 90 L CA -0.339 54.567 54.840 0.110 0.000 0.804 90 L CB 1.007 43.128 42.059 0.104 0.000 1.146 90 L HN 0.469 nan 8.230 nan 0.000 0.451 91 E N 0.915 121.152 120.200 0.062 0.000 2.359 91 E HA 0.097 4.440 4.350 -0.011 0.000 0.255 91 E C 0.268 176.896 176.600 0.046 0.000 1.191 91 E CA -0.135 56.295 56.400 0.049 0.000 0.952 91 E CB 0.269 29.993 29.700 0.040 0.000 1.152 91 E HN 0.590 nan 8.360 nan 0.000 0.496 92 D N -0.688 119.735 120.400 0.039 0.000 2.219 92 D HA -0.019 4.614 4.640 -0.011 0.000 0.205 92 D C -0.382 175.940 176.300 0.036 0.000 0.970 92 D CA 1.172 55.194 54.000 0.037 0.000 0.851 92 D CB 0.123 40.941 40.800 0.030 0.000 0.943 92 D HN 0.517 nan 8.370 nan 0.000 0.488 93 T N -0.338 114.238 114.554 0.036 0.000 3.071 93 T HA 0.406 4.750 4.350 -0.011 0.000 0.311 93 T C -0.561 174.163 174.700 0.041 0.000 1.042 93 T CA -0.752 61.371 62.100 0.038 0.000 1.028 93 T CB 2.663 71.553 68.868 0.036 0.000 1.068 93 T HN -0.308 nan 8.240 nan 0.000 0.451 94 V N 3.347 123.289 119.914 0.046 0.000 2.384 94 V HA 0.447 4.560 4.120 -0.011 0.000 0.287 94 V C 0.190 176.326 176.094 0.069 0.000 1.020 94 V CA -0.945 61.384 62.300 0.049 0.000 0.850 94 V CB 1.456 33.305 31.823 0.044 0.000 0.987 94 V HN 0.718 nan 8.190 nan 0.000 0.436 95 K N 3.057 123.498 120.400 0.068 0.000 2.154 95 K HA 0.382 4.696 4.320 -0.011 0.000 0.264 95 K C -0.167 176.510 176.600 0.129 0.000 1.008 95 K CA -0.521 55.822 56.287 0.094 0.000 0.937 95 K CB 0.709 33.251 32.500 0.071 0.000 1.002 95 K HN 0.764 nan 8.250 nan 0.000 0.469 96 H N 1.119 120.228 119.070 0.065 0.000 2.533 96 H HA 0.170 4.722 4.556 -0.007 0.000 0.343 96 H C -1.301 174.086 175.328 0.100 0.000 1.160 96 H CA -0.513 55.581 56.048 0.076 0.000 1.218 96 H CB 1.786 31.608 29.762 0.100 0.000 1.566 96 H HN 0.533 nan 8.280 nan 0.000 0.522 97 D N 4.604 124.632 120.400 -0.619 0.000 2.461 97 D HA -0.021 4.612 4.640 -0.011 0.000 0.240 97 D C 0.936 177.047 176.300 -0.315 0.000 1.094 97 D CA -0.559 53.259 54.000 -0.303 0.000 0.868 97 D CB 0.139 40.824 40.800 -0.192 0.000 1.062 97 D HN 0.629 nan 8.370 nan 0.000 0.530 98 W N 4.482 125.723 121.300 -0.097 0.000 2.338 98 W HA -0.167 4.487 4.660 -0.009 0.000 0.304 98 W C 0.887 177.414 176.519 0.013 0.000 1.212 98 W CA 1.312 58.695 57.345 0.062 0.000 1.264 98 W CB 0.303 29.841 29.460 0.131 0.000 1.142 98 W HN 0.523 nan 8.180 nan 0.000 0.512 99 E N 0.255 120.532 120.200 0.129 0.000 2.106 99 E HA -0.245 4.098 4.350 -0.011 0.000 0.192 99 E C 1.941 178.496 176.600 -0.075 0.000 0.984 99 E CA 1.351 57.785 56.400 0.057 0.000 0.806 99 E CB -0.348 29.432 29.700 0.133 0.000 0.750 99 E HN 0.037 nan 8.360 nan 0.000 0.458 100 K N 1.590 121.930 120.400 -0.100 0.000 2.057 100 K HA -0.107 4.206 4.320 -0.011 0.000 0.206 100 K C 2.033 178.535 176.600 -0.163 0.000 1.050 100 K CA 1.159 57.375 56.287 -0.118 0.000 0.935 100 K CB -0.199 32.228 32.500 -0.122 0.000 0.715 100 K HN 0.071 nan 8.250 nan 0.000 0.439 101 M N 0.487 119.946 119.600 -0.236 0.000 2.132 101 M HA -0.158 4.315 4.480 -0.011 0.000 0.263 101 M C 1.751 177.881 176.300 -0.283 0.000 1.065 101 M CA 2.362 57.523 55.300 -0.232 0.000 1.122 101 M CB -0.406 32.082 32.600 -0.187 0.000 1.365 101 M HN 0.404 nan 8.290 nan 0.000 0.411 102 T N -2.397 111.913 114.554 -0.407 0.000 2.951 102 T HA -0.128 4.215 4.350 -0.011 0.000 0.268 102 T C 1.584 176.193 174.700 -0.152 0.000 1.073 102 T CA 1.386 63.289 62.100 -0.328 0.000 1.134 102 T CB -0.463 68.166 68.868 -0.398 0.000 0.884 102 T HN 0.605 nan 8.240 nan 0.000 0.479 103 E N 1.077 121.204 120.200 -0.122 0.000 2.077 103 E HA -0.134 4.209 4.350 -0.011 0.000 0.193 103 E C 2.260 178.826 176.600 -0.057 0.000 0.989 103 E CA 1.359 57.721 56.400 -0.063 0.000 0.800 103 E CB -0.217 29.454 29.700 -0.049 0.000 0.746 103 E HN 0.576 nan 8.360 nan 0.000 0.452 104 S N -0.023 115.630 115.700 -0.079 0.000 2.368 104 S HA -0.119 4.345 4.470 -0.011 0.000 0.224 104 S C 2.050 176.622 174.600 -0.047 0.000 1.029 104 S CA 1.026 59.188 58.200 -0.063 0.000 0.988 104 S CB -0.109 63.041 63.200 -0.083 0.000 0.838 104 S HN 0.141 nan 8.310 nan 0.000 0.462 105 V N 2.109 121.977 119.914 -0.078 0.000 2.295 105 V HA -0.174 3.939 4.120 -0.011 0.000 0.246 105 V C 2.645 178.729 176.094 -0.017 0.000 1.049 105 V CA 1.526 63.788 62.300 -0.064 0.000 1.024 105 V CB -0.623 31.129 31.823 -0.118 0.000 0.648 105 V HN 0.403 nan 8.190 nan 0.000 0.447 106 Q N -0.230 119.557 119.800 -0.022 0.000 2.124 106 Q HA -0.159 4.175 4.340 -0.011 0.000 0.202 106 Q C 2.184 178.192 176.000 0.013 0.000 0.977 106 Q CA 1.180 56.986 55.803 0.004 0.000 0.850 106 Q CB -0.730 28.018 28.738 0.016 0.000 0.901 106 Q HN 0.649 nan 8.270 nan 0.000 0.429 107 N N 0.011 118.717 118.700 0.011 0.000 2.120 107 N HA -0.191 4.543 4.740 -0.011 0.000 0.188 107 N C 1.745 177.275 175.510 0.033 0.000 1.024 107 N CA 1.229 54.288 53.050 0.016 0.000 0.852 107 N CB -0.069 38.423 38.487 0.008 0.000 1.003 107 N HN 0.350 nan 8.380 nan 0.000 0.424 108 H N 1.081 120.124 119.070 -0.046 0.000 2.326 108 H HA 0.105 4.653 4.556 -0.013 0.000 0.301 108 H C 2.219 177.529 175.328 -0.031 0.000 1.081 108 H CA 1.265 57.284 56.048 -0.048 0.000 1.334 108 H CB -0.324 29.395 29.762 -0.072 0.000 1.385 108 H HN 0.111 nan 8.280 nan 0.000 0.504 109 I N 0.077 120.591 120.570 -0.094 0.000 2.151 109 I HA -0.282 3.881 4.170 -0.011 0.000 0.243 109 I C 2.744 178.820 176.117 -0.068 0.000 1.080 109 I CA 1.499 62.732 61.300 -0.112 0.000 1.339 109 I CB -0.740 37.232 38.000 -0.046 0.000 1.039 109 I HN 0.502 nan 8.210 nan 0.000 0.409 110 G N 0.205 108.999 108.800 -0.011 0.000 2.469 110 G HA2 -0.350 3.603 3.960 -0.011 0.000 0.219 110 G HA3 -0.350 3.603 3.960 -0.011 0.000 0.219 110 G C 1.762 176.697 174.900 0.058 0.000 1.150 110 G CA 1.333 46.462 45.100 0.049 0.000 0.763 110 G HN 0.529 nan 8.290 nan 0.000 0.561 111 S N -0.004 115.675 115.700 -0.035 0.000 2.436 111 S HA 0.139 4.603 4.470 -0.011 0.000 0.228 111 S C 2.327 176.883 174.600 -0.073 0.000 1.014 111 S CA 0.692 58.878 58.200 -0.024 0.000 0.950 111 S CB -0.205 62.955 63.200 -0.067 0.000 0.784 111 S HN 0.314 nan 8.310 nan 0.000 0.504 112 L N 1.604 122.713 121.223 -0.191 0.000 2.027 112 L HA -0.056 4.277 4.340 -0.011 0.000 0.206 112 L C 2.592 179.460 176.870 -0.004 0.000 1.074 112 L CA 1.556 56.282 54.840 -0.191 0.000 0.745 112 L CB -1.052 40.894 42.059 -0.187 0.000 0.898 112 L HN 0.390 nan 8.230 nan 0.000 0.433 113 N N -0.634 118.121 118.700 0.091 0.000 2.021 113 N HA -0.303 4.431 4.740 -0.011 0.000 0.198 113 N C 1.765 177.314 175.510 0.065 0.000 1.041 113 N CA 1.799 54.928 53.050 0.131 0.000 0.862 113 N CB -0.251 38.326 38.487 0.149 0.000 1.048 113 N HN 0.410 nan 8.380 nan 0.000 0.427 114 W N 1.852 123.138 121.300 -0.024 0.000 2.354 114 W HA -0.120 4.537 4.660 -0.005 0.000 0.315 114 W C 2.369 178.845 176.519 -0.071 0.000 1.206 114 W CA 1.780 59.103 57.345 -0.036 0.000 1.290 114 W CB -0.802 28.633 29.460 -0.042 0.000 1.152 114 W HN 0.132 nan 8.180 nan 0.000 0.489 115 G N -0.456 108.347 108.800 0.005 0.000 2.505 115 G HA2 -0.368 3.585 3.960 -0.011 0.000 0.220 115 G HA3 -0.368 3.585 3.960 -0.011 0.000 0.220 115 G C 1.176 175.912 174.900 -0.274 0.000 1.145 115 G CA 1.405 46.408 45.100 -0.162 0.000 0.761 115 G HN 0.302 nan 8.290 nan 0.000 0.571 116 Y N 0.071 120.268 120.300 -0.171 0.000 2.242 116 Y HA 0.043 4.586 4.550 -0.010 0.000 0.291 116 Y C 2.927 178.638 175.900 -0.315 0.000 1.137 116 Y CA 1.225 59.195 58.100 -0.217 0.000 1.181 116 Y CB -0.398 37.929 38.460 -0.223 0.000 0.989 116 Y HN 0.105 nan 8.280 nan 0.000 0.527 117 R N -0.209 120.119 120.500 -0.287 0.000 2.081 117 R HA -0.128 4.205 4.340 -0.011 0.000 0.235 117 R C 2.100 178.195 176.300 -0.342 0.000 1.131 117 R CA 1.432 57.257 56.100 -0.458 0.000 0.960 117 R CB -0.528 29.332 30.300 -0.733 0.000 0.856 117 R HN 0.163 nan 8.270 nan 0.000 0.436 118 V N 0.609 120.323 119.914 -0.332 0.000 2.307 118 V HA -0.212 3.902 4.120 -0.011 0.000 0.245 118 V C 2.365 178.405 176.094 -0.089 0.000 1.045 118 V CA 1.869 64.078 62.300 -0.152 0.000 1.024 118 V CB -0.703 31.097 31.823 -0.039 0.000 0.651 118 V HN 0.558 nan 8.190 nan 0.000 0.449 119 A N -0.046 122.719 122.820 -0.091 0.000 1.884 119 A HA -0.249 4.065 4.320 -0.011 0.000 0.219 119 A C 2.213 179.774 177.584 -0.038 0.000 1.197 119 A CA 2.267 54.273 52.037 -0.053 0.000 0.637 119 A CB -0.722 18.256 19.000 -0.037 0.000 0.827 119 A HN 0.504 nan 8.150 nan 0.000 0.450 120 L N -1.377 119.815 121.223 -0.051 0.000 2.042 120 L HA -0.229 4.104 4.340 -0.011 0.000 0.210 120 L C 2.869 179.726 176.870 -0.022 0.000 1.076 120 L CA 1.950 56.764 54.840 -0.042 0.000 0.749 120 L CB -0.565 41.448 42.059 -0.077 0.000 0.893 120 L HN 0.482 nan 8.230 nan 0.000 0.432 121 R N 0.056 120.538 120.500 -0.030 0.000 2.073 121 R HA -0.172 4.162 4.340 -0.011 0.000 0.234 121 R C 2.238 178.536 176.300 -0.002 0.000 1.134 121 R CA 1.405 57.501 56.100 -0.006 0.000 0.952 121 R CB -0.003 30.291 30.300 -0.010 0.000 0.850 121 R HN 0.297 nan 8.270 nan 0.000 0.433 122 E N 0.619 120.812 120.200 -0.011 0.000 2.110 122 E HA -0.148 4.195 4.350 -0.011 0.000 0.193 122 E C 1.599 178.192 176.600 -0.012 0.000 0.988 122 E CA 1.004 57.398 56.400 -0.009 0.000 0.804 122 E CB 0.005 29.697 29.700 -0.013 0.000 0.745 122 E HN 0.201 nan 8.360 nan 0.000 0.458 123 K N 0.716 121.107 120.400 -0.014 0.000 2.487 123 K HA 0.023 4.336 4.320 -0.011 0.000 0.192 123 K C 0.127 176.722 176.600 -0.007 0.000 1.027 123 K CA 0.018 56.295 56.287 -0.017 0.000 1.054 123 K CB 0.122 32.610 32.500 -0.019 0.000 0.824 123 K HN 0.103 nan 8.250 nan 0.000 0.510 124 K N 0.171 120.573 120.400 0.004 0.000 3.125 124 K HA -0.126 4.187 4.320 -0.011 0.000 0.268 124 K C -0.743 175.878 176.600 0.035 0.000 1.078 124 K CA 0.183 56.481 56.287 0.019 0.000 0.775 124 K CB -1.776 30.733 32.500 0.015 0.000 1.253 124 K HN -0.095 nan 8.250 nan 0.000 0.486 125 V N 1.343 121.273 119.914 0.027 0.000 2.394 125 V HA 0.193 4.306 4.120 -0.011 0.000 0.282 125 V C 0.750 176.866 176.094 0.037 0.000 1.031 125 V CA -0.913 61.403 62.300 0.027 0.000 0.881 125 V CB 1.778 33.601 31.823 0.000 0.000 0.982 125 V HN 0.069 nan 8.190 nan 0.000 0.451 126 V N 6.014 125.947 119.914 0.033 0.000 2.485 126 V HA 0.055 4.168 4.120 -0.011 0.000 0.287 126 V C -0.361 175.717 176.094 -0.027 0.000 1.022 126 V CA 0.060 62.364 62.300 0.006 0.000 1.067 126 V CB 0.152 31.973 31.823 -0.004 0.000 0.967 126 V HN 0.745 nan 8.190 nan 0.000 0.479 127 Y N 5.067 125.303 120.300 -0.107 0.000 2.335 127 Y HA 0.671 5.214 4.550 -0.011 0.000 0.338 127 Y C -0.275 175.567 175.900 -0.097 0.000 0.977 127 Y CA -1.485 56.544 58.100 -0.117 0.000 1.114 127 Y CB 1.629 40.029 38.460 -0.099 0.000 1.182 127 Y HN 0.663 nan 8.280 nan 0.000 0.463 128 E N 4.770 124.606 120.200 -0.607 0.000 2.220 128 E HA 0.206 4.550 4.350 -0.011 0.000 0.256 128 E C -1.071 175.141 176.600 -0.647 0.000 0.881 128 E CA -0.331 55.731 56.400 -0.562 0.000 0.766 128 E CB 0.533 30.050 29.700 -0.304 0.000 1.187 128 E HN 0.736 nan 8.360 nan 0.000 0.419 129 N N 3.312 121.594 118.700 -0.697 0.000 2.671 129 N HA 0.333 5.066 4.740 -0.011 0.000 0.274 129 N C -1.257 174.302 175.510 0.081 0.000 1.188 129 N CA 0.139 53.017 53.050 -0.285 0.000 1.065 129 N CB 0.014 38.386 38.487 -0.191 0.000 1.415 129 N HN 0.399 nan 8.380 nan 0.000 0.511 130 A N 2.884 125.800 122.820 0.160 0.000 2.604 130 A HA 0.211 4.524 4.320 -0.011 0.000 0.295 130 A C -1.855 175.793 177.584 0.107 0.000 1.067 130 A CA -0.647 51.489 52.037 0.165 0.000 0.683 130 A CB 0.704 19.727 19.000 0.037 0.000 1.281 130 A HN 0.587 nan 8.150 nan 0.000 0.407 131 Y N 1.522 121.672 120.300 -0.251 0.000 2.393 131 Y HA 0.457 5.000 4.550 -0.012 0.000 0.338 131 Y C 0.942 176.751 175.900 -0.150 0.000 1.029 131 Y CA 0.825 58.777 58.100 -0.246 0.000 1.239 131 Y CB 0.816 38.959 38.460 -0.527 0.000 1.170 131 Y HN 0.853 nan 8.280 nan 0.000 0.515 132 G N 5.859 114.373 108.800 -0.478 0.000 2.395 132 G HA2 0.392 4.346 3.960 -0.011 0.000 0.283 132 G HA3 0.392 4.346 3.960 -0.011 0.000 0.283 132 G C -1.377 173.288 174.900 -0.392 0.000 1.178 132 G CA -0.684 44.199 45.100 -0.363 0.000 0.837 132 G HN 0.632 nan 8.290 nan 0.000 0.518 133 K N 2.074 122.328 120.400 -0.242 0.000 2.588 133 K HA 0.285 4.598 4.320 -0.011 0.000 0.250 133 K C -1.115 175.385 176.600 -0.167 0.000 0.972 133 K CA -0.765 55.431 56.287 -0.152 0.000 0.821 133 K CB 1.199 33.723 32.500 0.039 0.000 1.249 133 K HN 0.289 nan 8.250 nan 0.000 0.442 134 F N 4.662 124.555 119.950 -0.095 0.000 2.572 134 F HA 0.045 4.566 4.527 -0.011 0.000 0.370 134 F C 1.644 177.405 175.800 -0.066 0.000 1.103 134 F CA 0.244 58.163 58.000 -0.135 0.000 1.286 134 F CB 0.424 39.303 39.000 -0.202 0.000 1.105 134 F HN 0.493 nan 8.300 nan 0.000 0.583 135 I N -0.504 120.162 120.570 0.161 0.000 4.323 135 I HA 0.632 4.795 4.170 -0.011 0.000 0.328 135 I C 0.748 176.916 176.117 0.086 0.000 1.310 135 I CA 0.176 61.535 61.300 0.100 0.000 1.186 135 I CB 0.323 38.368 38.000 0.074 0.000 1.130 135 I HN 0.550 nan 8.210 nan 0.000 0.411 136 G N 1.471 110.331 108.800 0.100 0.000 2.349 136 G HA2 0.308 4.262 3.960 -0.011 0.000 0.294 136 G HA3 0.308 4.262 3.960 -0.011 0.000 0.294 136 G C -3.246 171.705 174.900 0.085 0.000 1.380 136 G CA -0.793 44.350 45.100 0.071 0.000 0.811 136 G HN -0.184 nan 8.290 nan 0.000 0.519 137 P HA 0.059 nan 4.420 nan 0.000 0.258 137 P C 0.102 177.533 177.300 0.218 0.000 1.172 137 P CA 1.007 64.198 63.100 0.152 0.000 0.762 137 P CB -0.142 31.668 31.700 0.182 0.000 0.764 138 H N -0.612 118.539 119.070 0.135 0.000 3.395 138 H HA -0.147 4.402 4.556 -0.011 0.000 0.222 138 H C -0.063 175.463 175.328 0.331 0.000 1.099 138 H CA 1.171 57.314 56.048 0.160 0.000 1.182 138 H CB -1.159 28.457 29.762 -0.243 0.000 1.188 138 H HN 0.555 nan 8.280 nan 0.000 0.317 139 K N 0.476 121.072 120.400 0.326 0.000 2.378 139 K HA 0.693 5.006 4.320 -0.011 0.000 0.252 139 K C -0.372 176.373 176.600 0.240 0.000 0.931 139 K CA -0.534 55.938 56.287 0.309 0.000 0.794 139 K CB 2.878 35.506 32.500 0.213 0.000 1.181 139 K HN 0.041 nan 8.250 nan 0.000 0.425 140 I N 2.486 123.204 120.570 0.246 0.000 2.828 140 I HA 0.411 4.574 4.170 -0.011 0.000 0.302 140 I C -1.315 174.871 176.117 0.114 0.000 1.101 140 I CA -1.116 60.231 61.300 0.078 0.000 1.031 140 I CB 2.119 40.108 38.000 -0.018 0.000 1.231 140 I HN 0.644 nan 8.210 nan 0.000 0.427 141 M N 6.559 126.181 119.600 0.036 0.000 2.205 141 M HA 0.627 5.101 4.480 -0.011 0.000 0.344 141 M C -1.154 175.174 176.300 0.048 0.000 1.085 141 M CA -0.511 54.819 55.300 0.050 0.000 1.001 141 M CB 1.462 34.077 32.600 0.026 0.000 1.626 141 M HN 0.669 nan 8.290 nan 0.000 0.442 142 A N 3.980 126.863 122.820 0.106 0.000 2.280 142 A HA 0.545 4.858 4.320 -0.011 0.000 0.320 142 A C -0.476 177.132 177.584 0.040 0.000 1.366 142 A CA -0.482 51.610 52.037 0.091 0.000 0.938 142 A CB 0.061 19.194 19.000 0.221 0.000 1.157 142 A HN 0.782 nan 8.150 nan 0.000 0.536 143 T N 3.916 118.467 114.554 -0.005 0.000 2.728 143 T HA 0.288 4.631 4.350 -0.011 0.000 0.296 143 T C 0.690 175.316 174.700 -0.124 0.000 0.940 143 T CA -0.583 61.479 62.100 -0.062 0.000 1.013 143 T CB 0.195 69.004 68.868 -0.098 0.000 0.912 143 T HN 0.874 nan 8.240 nan 0.000 0.484 144 N N 3.078 121.745 118.700 -0.055 0.000 2.366 144 N HA 0.071 4.805 4.740 -0.011 0.000 0.277 144 N C 1.165 176.689 175.510 0.024 0.000 1.275 144 N CA -0.679 52.376 53.050 0.007 0.000 0.964 144 N CB 0.160 38.676 38.487 0.048 0.000 1.167 144 N HN 0.508 nan 8.380 nan 0.000 0.568 145 N N -0.214 118.619 118.700 0.222 0.000 2.137 145 N HA -0.181 4.552 4.740 -0.011 0.000 0.190 145 N C 0.547 176.127 175.510 0.116 0.000 1.017 145 N CA 1.241 54.465 53.050 0.290 0.000 0.859 145 N CB -0.004 38.630 38.487 0.244 0.000 1.002 145 N HN 0.530 nan 8.380 nan 0.000 0.428 146 K N -0.728 119.710 120.400 0.063 0.000 2.444 146 K HA 0.113 4.426 4.320 -0.011 0.000 0.193 146 K C 0.795 177.396 176.600 0.003 0.000 1.024 146 K CA 0.428 56.733 56.287 0.031 0.000 1.077 146 K CB 0.391 32.908 32.500 0.029 0.000 0.833 146 K HN 0.399 nan 8.250 nan 0.000 0.517 147 G N 1.324 110.113 108.800 -0.019 0.000 2.176 147 G HA2 -0.214 3.740 3.960 -0.011 0.000 0.232 147 G HA3 -0.214 3.740 3.960 -0.011 0.000 0.232 147 G C -0.311 174.570 174.900 -0.032 0.000 0.986 147 G CA -0.382 44.694 45.100 -0.041 0.000 0.643 147 G HN 0.083 nan 8.290 nan 0.000 0.522 148 K N 1.652 122.041 120.400 -0.017 0.000 2.379 148 K HA 0.392 4.706 4.320 -0.011 0.000 0.284 148 K C 0.381 176.971 176.600 -0.016 0.000 1.044 148 K CA 0.150 56.430 56.287 -0.012 0.000 0.974 148 K CB 1.104 33.604 32.500 -0.001 0.000 0.962 148 K HN 0.622 nan 8.250 nan 0.000 0.474 149 E N 1.859 122.047 120.200 -0.020 0.000 2.222 149 E HA 0.414 4.758 4.350 -0.011 0.000 0.272 149 E C -0.605 175.973 176.600 -0.037 0.000 0.982 149 E CA -0.796 55.592 56.400 -0.022 0.000 0.842 149 E CB 2.000 31.686 29.700 -0.023 0.000 1.144 149 E HN 0.288 nan 8.360 nan 0.000 0.397 150 K N 0.854 121.222 120.400 -0.053 0.000 2.542 150 K HA 0.411 4.724 4.320 -0.011 0.000 0.259 150 K C -1.822 174.644 176.600 -0.223 0.000 0.932 150 K CA -0.600 55.586 56.287 -0.168 0.000 0.820 150 K CB 1.984 34.359 32.500 -0.208 0.000 1.345 150 K HN 0.281 nan 8.250 nan 0.000 0.432 151 V N 3.912 123.645 119.914 -0.302 0.000 2.513 151 V HA 0.528 4.642 4.120 -0.011 0.000 0.299 151 V C -1.200 174.726 176.094 -0.280 0.000 1.035 151 V CA -0.534 61.669 62.300 -0.163 0.000 0.889 151 V CB 1.132 32.930 31.823 -0.043 0.000 0.988 151 V HN 0.658 nan 8.190 nan 0.000 0.440 152 Y N 1.395 121.781 120.300 0.144 0.000 2.545 152 Y HA 0.651 5.194 4.550 -0.011 0.000 0.348 152 Y C 0.364 176.424 175.900 0.267 0.000 1.002 152 Y CA -0.736 57.489 58.100 0.208 0.000 1.039 152 Y CB 2.448 41.029 38.460 0.202 0.000 1.271 152 Y HN 0.659 nan 8.280 nan 0.000 0.467 153 S N 1.052 117.028 115.700 0.461 0.000 2.568 153 S HA 0.988 5.451 4.470 -0.011 0.000 0.302 153 S C -0.895 173.858 174.600 0.256 0.000 1.082 153 S CA -0.593 57.834 58.200 0.380 0.000 1.009 153 S CB 2.069 65.474 63.200 0.342 0.000 1.069 153 S HN 1.020 nan 8.310 nan 0.000 0.500 154 A N 0.656 123.476 122.820 -0.001 0.000 2.587 154 A HA 0.664 4.977 4.320 -0.011 0.000 0.293 154 A C 0.407 177.721 177.584 -0.449 0.000 1.087 154 A CA -0.600 51.280 52.037 -0.262 0.000 0.692 154 A CB 1.211 19.783 19.000 -0.714 0.000 1.291 154 A HN 0.952 nan 8.150 nan 0.000 0.407 155 E N 0.105 120.172 120.200 -0.221 0.000 2.072 155 E HA -0.030 4.313 4.350 -0.011 0.000 0.190 155 E C 0.327 177.033 176.600 0.177 0.000 0.982 155 E CA 0.878 57.262 56.400 -0.028 0.000 0.803 155 E CB 0.141 30.004 29.700 0.272 0.000 0.755 155 E HN 0.551 nan 8.360 nan 0.000 0.453 156 R N -0.863 119.708 120.500 0.118 0.000 2.795 156 R HA 0.430 4.763 4.340 -0.011 0.000 0.275 156 R C -1.376 174.942 176.300 0.029 0.000 0.981 156 R CA -0.655 55.608 56.100 0.273 0.000 0.917 156 R CB 1.454 31.931 30.300 0.296 0.000 1.202 156 R HN -0.095 nan 8.270 nan 0.000 0.469 157 F N 1.132 121.276 119.950 0.324 0.000 2.551 157 F HA 0.446 4.966 4.527 -0.011 0.000 0.316 157 F C -0.609 175.339 175.800 0.246 0.000 1.089 157 F CA -0.994 57.167 58.000 0.269 0.000 0.915 157 F CB 1.786 41.017 39.000 0.386 0.000 1.186 157 F HN 0.157 nan 8.300 nan 0.000 0.456 158 L N 4.662 126.093 121.223 0.346 0.000 2.319 158 L HA 0.602 4.936 4.340 -0.011 0.000 0.281 158 L C -0.929 176.067 176.870 0.210 0.000 1.005 158 L CA -0.433 54.562 54.840 0.257 0.000 0.828 158 L CB 0.819 42.970 42.059 0.153 0.000 1.227 158 L HN 0.448 nan 8.230 nan 0.000 0.415 159 I N 5.651 126.340 120.570 0.198 0.000 2.379 159 I HA 0.459 4.622 4.170 -0.011 0.000 0.290 159 I C 0.537 176.709 176.117 0.092 0.000 1.063 159 I CA 0.066 61.446 61.300 0.133 0.000 1.351 159 I CB 1.086 39.164 38.000 0.131 0.000 1.410 159 I HN 0.827 nan 8.210 nan 0.000 0.505 160 A N 3.831 126.688 122.820 0.061 0.000 3.365 160 A HA 0.297 4.610 4.320 -0.011 0.000 0.258 160 A C 0.776 178.382 177.584 0.037 0.000 0.964 160 A CA -0.371 51.697 52.037 0.050 0.000 0.988 160 A CB -0.251 18.774 19.000 0.043 0.000 1.193 160 A HN 0.745 nan 8.150 nan 0.000 0.508 161 T N -3.114 111.463 114.554 0.040 0.000 3.060 161 T HA 0.456 4.800 4.350 -0.011 0.000 0.249 161 T C 1.320 176.062 174.700 0.069 0.000 1.079 161 T CA 0.974 63.096 62.100 0.036 0.000 1.013 161 T CB -0.126 68.749 68.868 0.012 0.000 0.975 161 T HN 2.030 nan 8.240 nan 0.000 0.518 162 G N 1.449 110.293 108.800 0.074 0.000 2.601 162 G HA2 -0.168 3.786 3.960 -0.011 0.000 0.261 162 G HA3 -0.168 3.786 3.960 -0.011 0.000 0.261 162 G C -0.694 174.267 174.900 0.103 0.000 1.289 162 G CA 0.020 45.175 45.100 0.091 0.000 0.920 162 G HN 0.677 nan 8.290 nan 0.000 0.571 163 E N -0.528 119.743 120.200 0.118 0.000 2.423 163 E HA 0.780 5.124 4.350 -0.011 0.000 0.269 163 E C -0.351 176.337 176.600 0.147 0.000 0.948 163 E CA -1.163 55.309 56.400 0.121 0.000 0.802 163 E CB 1.681 31.445 29.700 0.107 0.000 1.339 163 E HN 0.448 nan 8.360 nan 0.000 0.445 164 R N 0.377 120.962 120.500 0.142 0.000 2.740 164 R HA 0.445 4.778 4.340 -0.011 0.000 0.273 164 R C -2.779 173.598 176.300 0.129 0.000 0.998 164 R CA -2.596 53.603 56.100 0.165 0.000 0.900 164 R CB 0.919 31.333 30.300 0.190 0.000 1.223 164 R HN 0.310 nan 8.270 nan 0.000 0.466 165 P HA 0.063 nan 4.420 nan 0.000 0.264 165 P C -0.275 177.042 177.300 0.027 0.000 1.193 165 P CA 0.100 63.215 63.100 0.024 0.000 0.763 165 P CB 0.540 32.219 31.700 -0.034 0.000 0.810 166 R N 3.286 123.777 120.500 -0.014 0.000 2.441 166 R HA 0.295 4.628 4.340 -0.011 0.000 0.284 166 R C -0.581 175.675 176.300 -0.074 0.000 1.070 166 R CA -0.233 55.888 56.100 0.034 0.000 1.047 166 R CB 0.256 30.575 30.300 0.032 0.000 1.016 166 R HN 0.373 nan 8.270 nan 0.000 0.477 167 Y N 2.186 122.504 120.300 0.030 0.000 2.519 167 Y HA 0.309 4.852 4.550 -0.012 0.000 0.324 167 Y C 0.393 176.306 175.900 0.020 0.000 1.214 167 Y CA -0.591 57.522 58.100 0.022 0.000 1.260 167 Y CB 1.066 39.538 38.460 0.020 0.000 1.311 167 Y HN 0.382 nan 8.280 nan 0.000 0.505 168 L N 0.194 121.522 121.223 0.175 0.000 2.468 168 L HA 0.389 4.723 4.340 -0.011 0.000 0.254 168 L C 1.241 178.179 176.870 0.114 0.000 1.171 168 L CA -0.331 54.575 54.840 0.109 0.000 0.809 168 L CB 0.373 42.481 42.059 0.081 0.000 1.155 168 L HN 0.882 nan 8.230 nan 0.000 0.473 169 G N 1.521 110.367 108.800 0.077 0.000 3.474 169 G HA2 0.346 4.299 3.960 -0.011 0.000 0.269 169 G HA3 0.346 4.299 3.960 -0.011 0.000 0.269 169 G C 0.010 174.943 174.900 0.054 0.000 1.339 169 G CA -0.060 45.076 45.100 0.061 0.000 1.258 169 G HN 0.490 nan 8.290 nan 0.000 0.560 170 I N -3.594 117.016 120.570 0.067 0.000 2.646 170 I HA 0.610 4.774 4.170 -0.011 0.000 0.299 170 I C -2.816 173.338 176.117 0.062 0.000 1.036 170 I CA -3.425 57.912 61.300 0.062 0.000 1.074 170 I CB 2.496 40.537 38.000 0.068 0.000 1.258 170 I HN -0.264 nan 8.210 nan 0.000 0.430 171 P HA 0.155 nan 4.420 nan 0.000 0.260 171 P C 0.772 178.128 177.300 0.094 0.000 1.185 171 P CA 1.110 64.245 63.100 0.059 0.000 0.763 171 P CB 0.573 32.310 31.700 0.061 0.000 0.776 172 G N 3.658 112.503 108.800 0.074 0.000 2.213 172 G HA2 -0.258 3.696 3.960 -0.011 0.000 0.236 172 G HA3 -0.258 3.696 3.960 -0.011 0.000 0.236 172 G C 0.901 175.867 174.900 0.109 0.000 0.991 172 G CA 0.437 45.620 45.100 0.138 0.000 0.629 172 G HN 0.561 nan 8.290 nan 0.000 0.517 173 D N 0.886 121.347 120.400 0.101 0.000 2.144 173 D HA -0.020 4.613 4.640 -0.011 0.000 0.200 173 D C 1.951 178.356 176.300 0.177 0.000 0.978 173 D CA 1.517 55.624 54.000 0.179 0.000 0.833 173 D CB -0.390 40.551 40.800 0.235 0.000 0.961 173 D HN 0.456 nan 8.370 nan 0.000 0.470 174 K N 0.052 120.406 120.400 -0.077 0.000 2.167 174 K HA -0.043 4.270 4.320 -0.011 0.000 0.203 174 K C 1.993 178.470 176.600 -0.206 0.000 1.052 174 K CA 1.116 57.210 56.287 -0.322 0.000 0.956 174 K CB 0.141 32.362 32.500 -0.465 0.000 0.735 174 K HN 0.362 nan 8.250 nan 0.000 0.451 175 E N -0.409 119.614 120.200 -0.295 0.000 2.250 175 E HA -0.102 4.241 4.350 -0.011 0.000 0.192 175 E C 1.059 177.367 176.600 -0.487 0.000 0.986 175 E CA 1.020 57.128 56.400 -0.487 0.000 0.849 175 E CB -0.054 29.194 29.700 -0.753 0.000 0.797 175 E HN 0.358 nan 8.360 nan 0.000 0.482 176 Y N 0.566 120.903 120.300 0.061 0.000 2.535 176 Y HA 0.260 4.803 4.550 -0.012 0.000 0.264 176 Y C 1.328 177.278 175.900 0.084 0.000 1.087 176 Y CA -1.212 56.928 58.100 0.066 0.000 1.285 176 Y CB 0.096 38.587 38.460 0.050 0.000 1.200 176 Y HN -0.043 nan 8.280 nan 0.000 0.514 177 C N 2.193 121.632 119.300 0.231 0.000 2.443 177 C HA 0.629 5.082 4.460 -0.011 0.000 0.369 177 C C 0.603 175.697 174.990 0.173 0.000 1.241 177 C CA -1.128 57.995 59.018 0.174 0.000 2.413 177 C CB -0.039 27.791 27.740 0.151 0.000 2.451 177 C HN 0.338 nan 8.230 nan 0.000 0.595 178 I N 0.515 121.141 120.570 0.092 0.000 2.863 178 I HA 0.818 4.981 4.170 -0.011 0.000 0.311 178 I C 0.090 176.195 176.117 -0.020 0.000 1.026 178 I CA -0.094 61.248 61.300 0.071 0.000 1.077 178 I CB 1.810 39.833 38.000 0.039 0.000 1.262 178 I HN 0.681 nan 8.210 nan 0.000 0.461 179 S N 1.407 117.093 115.700 -0.024 0.000 2.759 179 S HA 0.376 4.839 4.470 -0.011 0.000 0.310 179 S C 1.059 175.614 174.600 -0.076 0.000 1.123 179 S CA -0.014 58.128 58.200 -0.097 0.000 0.959 179 S CB 1.212 64.332 63.200 -0.134 0.000 1.172 179 S HN 0.960 nan 8.310 nan 0.000 0.539 180 S N 0.464 116.112 115.700 -0.086 0.000 2.392 180 S HA -0.248 4.216 4.470 -0.011 0.000 0.232 180 S C 1.123 175.722 174.600 -0.001 0.000 1.041 180 S CA 1.946 60.092 58.200 -0.090 0.000 1.026 180 S CB -1.253 61.989 63.200 0.070 0.000 0.845 180 S HN 0.739 nan 8.310 nan 0.000 0.465 181 D N 1.985 122.427 120.400 0.071 0.000 2.158 181 D HA -0.092 4.542 4.640 -0.011 0.000 0.197 181 D C 1.619 178.012 176.300 0.155 0.000 0.995 181 D CA 1.575 55.648 54.000 0.122 0.000 0.846 181 D CB -0.383 40.620 40.800 0.340 0.000 0.941 181 D HN 0.600 nan 8.370 nan 0.000 0.456 182 D N -0.623 119.845 120.400 0.114 0.000 2.301 182 D HA -0.032 4.601 4.640 -0.011 0.000 0.206 182 D C 2.154 178.469 176.300 0.026 0.000 0.979 182 D CA -0.067 53.999 54.000 0.110 0.000 0.874 182 D CB 0.127 40.988 40.800 0.103 0.000 0.968 182 D HN 0.128 nan 8.370 nan 0.000 0.510 183 L N 0.507 121.662 121.223 -0.113 0.000 2.046 183 L HA -0.134 4.200 4.340 -0.011 0.000 0.208 183 L C 1.617 178.425 176.870 -0.104 0.000 1.077 183 L CA 1.588 56.304 54.840 -0.207 0.000 0.747 183 L CB -0.565 41.215 42.059 -0.465 0.000 0.896 183 L HN -0.155 nan 8.230 nan 0.000 0.432 184 F N -0.886 119.139 119.950 0.126 0.000 2.802 184 F HA 0.077 4.596 4.527 -0.013 0.000 0.300 184 F C 1.949 177.767 175.800 0.030 0.000 1.168 184 F CA 0.636 58.669 58.000 0.056 0.000 1.433 184 F CB -0.677 38.298 39.000 -0.041 0.000 1.115 184 F HN 0.322 nan 8.300 nan 0.000 0.582 185 S N -1.067 114.753 115.700 0.201 0.000 2.937 185 S HA 0.255 4.718 4.470 -0.011 0.000 0.252 185 S C -0.026 174.661 174.600 0.144 0.000 1.022 185 S CA -0.490 57.803 58.200 0.154 0.000 1.079 185 S CB -0.593 62.703 63.200 0.160 0.000 1.035 185 S HN 0.061 nan 8.310 nan 0.000 0.594 186 L N 3.425 124.759 121.223 0.185 0.000 2.584 186 L HA 0.311 4.644 4.340 -0.011 0.000 0.272 186 L C -1.918 175.007 176.870 0.092 0.000 1.195 186 L CA -1.117 53.745 54.840 0.037 0.000 0.920 186 L CB 0.510 42.545 42.059 -0.040 0.000 1.173 186 L HN -0.006 nan 8.230 nan 0.000 0.489 187 P HA -0.015 nan 4.420 nan 0.000 0.233 187 P C -1.508 175.896 177.300 0.173 0.000 1.167 187 P CA 0.904 64.053 63.100 0.082 0.000 0.770 187 P CB -0.076 31.705 31.700 0.136 0.000 0.837 188 Y N -4.182 116.230 120.300 0.186 0.000 2.644 188 Y HA 0.543 5.086 4.550 -0.012 0.000 0.338 188 Y C -0.456 175.290 175.900 -0.257 0.000 1.119 188 Y CA -2.478 55.663 58.100 0.069 0.000 1.060 188 Y CB -0.013 38.450 38.460 0.005 0.000 1.294 188 Y HN -0.338 nan 8.280 nan 0.000 0.472 189 C N 3.672 122.920 119.300 -0.086 0.000 2.648 189 C HA 0.281 4.735 4.460 -0.011 0.000 0.419 189 C C -1.107 173.669 174.990 -0.357 0.000 1.352 189 C CA -1.261 57.422 59.018 -0.557 0.000 1.816 189 C CB 0.059 27.744 27.740 -0.092 0.000 2.598 189 C HN 0.792 nan 8.230 nan 0.000 0.598 190 P HA 0.111 nan 4.420 nan 0.000 0.219 190 P C 1.038 178.265 177.300 -0.122 0.000 1.146 190 P CA 2.162 65.075 63.100 -0.311 0.000 0.808 190 P CB -0.142 31.295 31.700 -0.438 0.000 0.779 191 G N -0.476 108.249 108.800 -0.124 0.000 2.569 191 G HA2 -0.318 3.635 3.960 -0.011 0.000 0.259 191 G HA3 -0.318 3.635 3.960 -0.011 0.000 0.259 191 G C -0.323 174.562 174.900 -0.025 0.000 1.263 191 G CA -0.240 44.831 45.100 -0.048 0.000 0.928 191 G HN 0.459 nan 8.290 nan 0.000 0.572 192 K N 0.946 121.351 120.400 0.009 0.000 2.436 192 K HA 0.394 4.708 4.320 -0.011 0.000 0.282 192 K C -0.377 176.302 176.600 0.132 0.000 1.044 192 K CA 0.911 57.233 56.287 0.059 0.000 1.028 192 K CB -0.231 32.296 32.500 0.045 0.000 0.919 192 K HN 0.522 nan 8.250 nan 0.000 0.474 193 T N 4.877 119.488 114.554 0.094 0.000 2.841 193 T HA 0.303 4.646 4.350 -0.011 0.000 0.283 193 T C -1.123 173.469 174.700 -0.181 0.000 1.000 193 T CA -0.736 61.349 62.100 -0.026 0.000 0.977 193 T CB 1.151 69.952 68.868 -0.113 0.000 0.979 193 T HN 0.459 nan 8.240 nan 0.000 0.446 194 L N 4.473 125.361 121.223 -0.558 0.000 2.272 194 L HA 0.668 5.001 4.340 -0.011 0.000 0.289 194 L C -0.934 175.672 176.870 -0.441 0.000 1.032 194 L CA -0.441 53.925 54.840 -0.790 0.000 0.810 194 L CB 1.019 42.175 42.059 -1.506 0.000 1.205 194 L HN 0.432 nan 8.230 nan 0.000 0.422 195 V N 6.173 125.882 119.914 -0.341 0.000 2.370 195 V HA 0.427 4.540 4.120 -0.011 0.000 0.279 195 V C -0.191 175.772 176.094 -0.218 0.000 1.029 195 V CA -0.659 61.488 62.300 -0.255 0.000 0.870 195 V CB 1.608 33.289 31.823 -0.236 0.000 0.984 195 V HN 0.527 nan 8.190 nan 0.000 0.451 196 V N 4.738 124.548 119.914 -0.174 0.000 2.370 196 V HA 0.947 5.060 4.120 -0.011 0.000 0.279 196 V C 0.599 176.640 176.094 -0.088 0.000 1.029 196 V CA 0.572 62.800 62.300 -0.119 0.000 0.870 196 V CB 0.763 32.526 31.823 -0.099 0.000 0.984 196 V HN 1.276 nan 8.190 nan 0.000 0.451 197 G N 3.912 112.681 108.800 -0.051 0.000 2.392 197 G HA2 0.479 4.433 3.960 -0.011 0.000 0.677 197 G HA3 0.479 4.433 3.960 -0.011 0.000 0.677 197 G C -0.350 174.549 174.900 -0.002 0.000 1.334 197 G CA -0.014 45.071 45.100 -0.025 0.000 0.961 197 G HN 1.537 nan 8.290 nan 0.000 0.616 198 A N -0.298 122.541 122.820 0.032 0.000 2.538 198 A HA 0.811 5.124 4.320 -0.011 0.000 0.276 198 A C 0.661 178.297 177.584 0.086 0.000 0.908 198 A CA 1.450 53.532 52.037 0.076 0.000 1.042 198 A CB 0.192 19.260 19.000 0.113 0.000 1.218 198 A HN 1.773 nan 8.150 nan 0.000 0.517 199 S N -1.433 114.304 115.700 0.062 0.000 2.590 199 S HA 0.464 4.927 4.470 -0.011 0.000 0.282 199 S C 1.453 176.101 174.600 0.081 0.000 1.136 199 S CA 0.238 58.502 58.200 0.105 0.000 1.030 199 S CB 0.154 63.437 63.200 0.138 0.000 1.195 199 S HN 0.808 nan 8.310 nan 0.000 0.506 200 Y N 0.144 120.490 120.300 0.076 0.000 2.224 200 Y HA -0.006 4.537 4.550 -0.012 0.000 0.289 200 Y C 1.781 177.737 175.900 0.094 0.000 1.146 200 Y CA 1.496 59.627 58.100 0.053 0.000 1.182 200 Y CB -1.327 37.175 38.460 0.070 0.000 0.983 200 Y HN 0.178 nan 8.280 nan 0.000 0.524 201 V N 1.393 121.093 119.914 -0.357 0.000 2.270 201 V HA -0.270 3.844 4.120 -0.011 0.000 0.245 201 V C 2.919 178.978 176.094 -0.057 0.000 1.043 201 V CA 1.931 64.124 62.300 -0.178 0.000 1.014 201 V CB -1.501 30.177 31.823 -0.242 0.000 0.645 201 V HN 0.627 nan 8.190 nan 0.000 0.447 202 A N -0.187 122.586 122.820 -0.078 0.000 1.883 202 A HA -0.170 4.143 4.320 -0.011 0.000 0.217 202 A C 2.228 179.781 177.584 -0.052 0.000 1.186 202 A CA 1.952 53.944 52.037 -0.074 0.000 0.624 202 A CB -0.571 18.391 19.000 -0.063 0.000 0.822 202 A HN 0.494 nan 8.150 nan 0.000 0.444 203 L N -0.991 120.240 121.223 0.013 0.000 2.027 203 L HA -0.174 4.159 4.340 -0.011 0.000 0.206 203 L C 2.632 179.539 176.870 0.062 0.000 1.074 203 L CA 1.564 56.436 54.840 0.054 0.000 0.745 203 L CB -0.790 41.332 42.059 0.104 0.000 0.898 203 L HN 0.481 nan 8.230 nan 0.000 0.433 204 E N -0.355 119.912 120.200 0.112 0.000 2.070 204 E HA -0.256 4.088 4.350 -0.011 0.000 0.197 204 E C 2.320 178.983 176.600 0.106 0.000 1.004 204 E CA 1.802 58.318 56.400 0.193 0.000 0.805 204 E CB -0.223 29.662 29.700 0.308 0.000 0.744 204 E HN 0.538 nan 8.360 nan 0.000 0.451 205 C N 0.576 119.833 119.300 -0.071 0.000 2.462 205 C HA -0.061 4.393 4.460 -0.011 0.000 0.278 205 C C 2.956 177.554 174.990 -0.652 0.000 1.253 205 C CA 0.724 59.402 59.018 -0.567 0.000 1.713 205 C CB -1.008 26.533 27.740 -0.331 0.000 2.049 205 C HN 0.541 nan 8.230 nan 0.000 0.477 206 A N 0.993 123.620 122.820 -0.321 0.000 1.917 206 A HA -0.027 4.287 4.320 -0.011 0.000 0.219 206 A C 2.337 179.809 177.584 -0.187 0.000 1.182 206 A CA 2.340 54.224 52.037 -0.255 0.000 0.633 206 A CB -1.401 17.476 19.000 -0.205 0.000 0.819 206 A HN 0.578 nan 8.150 nan 0.000 0.448 207 G N 0.169 108.916 108.800 -0.088 0.000 2.628 207 G HA2 -0.298 3.655 3.960 -0.011 0.000 0.217 207 G HA3 -0.298 3.655 3.960 -0.011 0.000 0.217 207 G C 1.393 176.351 174.900 0.097 0.000 1.240 207 G CA 1.643 46.782 45.100 0.065 0.000 0.792 207 G HN 0.910 nan 8.290 nan 0.000 0.593 208 F N 0.774 120.825 119.950 0.168 0.000 2.259 208 F HA 0.266 4.787 4.527 -0.010 0.000 0.298 208 F C 2.253 178.122 175.800 0.114 0.000 1.088 208 F CA 0.446 58.544 58.000 0.162 0.000 1.358 208 F CB -0.666 38.459 39.000 0.207 0.000 1.040 208 F HN 0.078 nan 8.300 nan 0.000 0.505 209 L N 0.933 122.012 121.223 -0.240 0.000 2.042 209 L HA -0.167 4.166 4.340 -0.011 0.000 0.210 209 L C 2.969 179.849 176.870 0.016 0.000 1.076 209 L CA 1.295 56.106 54.840 -0.047 0.000 0.749 209 L CB -1.232 40.705 42.059 -0.204 0.000 0.893 209 L HN 0.370 nan 8.230 nan 0.000 0.432 210 A N 0.409 123.223 122.820 -0.010 0.000 1.873 210 A HA -0.101 4.212 4.320 -0.011 0.000 0.215 210 A C 2.429 180.046 177.584 0.056 0.000 1.186 210 A CA 1.600 53.651 52.037 0.023 0.000 0.616 210 A CB -1.310 17.706 19.000 0.026 0.000 0.823 210 A HN 0.426 nan 8.150 nan 0.000 0.442 211 G N 0.706 109.560 108.800 0.089 0.000 2.462 211 G HA2 -0.183 3.770 3.960 -0.011 0.000 0.220 211 G HA3 -0.183 3.770 3.960 -0.011 0.000 0.220 211 G C 1.353 176.272 174.900 0.032 0.000 1.121 211 G CA 1.224 46.373 45.100 0.082 0.000 0.758 211 G HN 0.917 nan 8.290 nan 0.000 0.559 212 I N -3.218 117.366 120.570 0.022 0.000 3.793 212 I HA 0.510 4.673 4.170 -0.011 0.000 0.315 212 I C 1.343 177.463 176.117 0.005 0.000 1.275 212 I CA 0.455 61.689 61.300 -0.109 0.000 1.214 212 I CB 0.190 37.993 38.000 -0.327 0.000 1.018 212 I HN 0.165 nan 8.210 nan 0.000 0.439 213 G N 1.593 110.418 108.800 0.043 0.000 2.143 213 G HA2 -0.136 3.817 3.960 -0.011 0.000 0.175 213 G HA3 -0.136 3.817 3.960 -0.011 0.000 0.175 213 G C -0.165 174.768 174.900 0.054 0.000 1.004 213 G CA -0.282 44.851 45.100 0.056 0.000 0.671 213 G HN 0.319 nan 8.290 nan 0.000 0.512 214 L N 0.728 121.979 121.223 0.047 0.000 2.379 214 L HA 0.529 4.863 4.340 -0.011 0.000 0.269 214 L C 0.257 177.133 176.870 0.010 0.000 1.084 214 L CA -1.007 53.849 54.840 0.027 0.000 0.802 214 L CB 1.026 43.093 42.059 0.012 0.000 1.175 214 L HN 0.128 nan 8.230 nan 0.000 0.448 215 D N 2.010 122.414 120.400 0.008 0.000 2.336 215 D HA 0.260 4.893 4.640 -0.011 0.000 0.249 215 D C -0.985 175.320 176.300 0.008 0.000 1.213 215 D CA -0.032 53.972 54.000 0.008 0.000 0.870 215 D CB 0.987 41.792 40.800 0.008 0.000 1.076 215 D HN 0.072 nan 8.370 nan 0.000 0.483 216 V N 3.650 123.552 119.914 -0.019 0.000 2.604 216 V HA 0.493 4.606 4.120 -0.011 0.000 0.305 216 V C 0.263 176.301 176.094 -0.094 0.000 1.043 216 V CA -0.668 61.593 62.300 -0.065 0.000 0.888 216 V CB 2.188 33.945 31.823 -0.109 0.000 0.995 216 V HN 0.568 nan 8.190 nan 0.000 0.429 217 T N 3.444 117.922 114.554 -0.126 0.000 2.881 217 T HA 0.560 4.904 4.350 -0.011 0.000 0.290 217 T C -0.655 173.862 174.700 -0.305 0.000 1.000 217 T CA -0.410 61.586 62.100 -0.174 0.000 0.978 217 T CB 1.797 70.665 68.868 0.000 0.000 0.997 217 T HN 0.337 nan 8.240 nan 0.000 0.443 218 V N 4.298 123.943 119.914 -0.449 0.000 2.398 218 V HA 0.502 4.616 4.120 -0.011 0.000 0.286 218 V C -0.060 175.884 176.094 -0.250 0.000 1.026 218 V CA -0.781 61.258 62.300 -0.434 0.000 0.868 218 V CB 1.548 32.934 31.823 -0.728 0.000 0.982 218 V HN 0.886 nan 8.190 nan 0.000 0.443 219 M N 6.269 125.784 119.600 -0.142 0.000 2.101 219 M HA 0.578 5.051 4.480 -0.011 0.000 0.340 219 M C -1.415 174.907 176.300 0.038 0.000 1.057 219 M CA -0.355 54.928 55.300 -0.029 0.000 0.984 219 M CB 1.202 33.776 32.600 -0.043 0.000 1.560 219 M HN 0.454 nan 8.290 nan 0.000 0.435 220 V N 6.036 126.019 119.914 0.114 0.000 2.398 220 V HA 0.372 4.485 4.120 -0.011 0.000 0.286 220 V C 0.834 176.999 176.094 0.118 0.000 1.026 220 V CA -0.589 61.787 62.300 0.127 0.000 0.868 220 V CB 1.391 33.321 31.823 0.180 0.000 0.982 220 V HN 0.993 nan 8.190 nan 0.000 0.443 221 R N 2.782 123.333 120.500 0.085 0.000 2.062 221 R HA -0.059 4.274 4.340 -0.011 0.000 0.229 221 R C 1.597 177.930 176.300 0.055 0.000 1.128 221 R CA 1.891 58.030 56.100 0.065 0.000 0.960 221 R CB 0.233 30.562 30.300 0.048 0.000 0.855 221 R HN 0.911 nan 8.270 nan 0.000 0.432 222 S N -0.508 115.228 115.700 0.060 0.000 4.002 222 S HA 0.235 4.698 4.470 -0.011 0.000 0.167 222 S C 0.616 175.251 174.600 0.058 0.000 0.914 222 S CA -0.338 57.892 58.200 0.050 0.000 1.110 222 S CB -0.329 62.894 63.200 0.040 0.000 1.714 222 S HN 0.293 nan 8.310 nan 0.000 0.858 223 I N 0.688 121.294 120.570 0.060 0.000 2.822 223 I HA 0.646 4.809 4.170 -0.011 0.000 0.312 223 I C -1.009 175.155 176.117 0.079 0.000 1.011 223 I CA -1.422 59.914 61.300 0.059 0.000 1.105 223 I CB 1.185 39.218 38.000 0.055 0.000 1.291 223 I HN 0.372 nan 8.210 nan 0.000 0.474 224 L N 4.325 125.590 121.223 0.069 0.000 2.350 224 L HA 0.362 4.696 4.340 -0.011 0.000 0.275 224 L C 0.074 177.006 176.870 0.104 0.000 1.099 224 L CA -0.918 53.973 54.840 0.084 0.000 0.808 224 L CB 0.943 43.032 42.059 0.049 0.000 1.149 224 L HN 0.663 nan 8.230 nan 0.000 0.442 225 L N 2.063 123.364 121.223 0.130 0.000 3.795 225 L HA -0.229 4.105 4.340 -0.011 0.000 0.489 225 L C 0.820 177.899 176.870 0.349 0.000 1.259 225 L CA 0.253 55.221 54.840 0.214 0.000 0.765 225 L CB -1.257 40.831 42.059 0.049 0.000 1.519 225 L HN 0.703 nan 8.230 nan 0.000 0.842 226 R N 0.964 121.618 120.500 0.256 0.000 2.537 226 R HA 0.227 4.560 4.340 -0.011 0.000 0.281 226 R C 1.469 177.919 176.300 0.251 0.000 0.988 226 R CA 1.380 57.606 56.100 0.210 0.000 1.077 226 R CB 0.253 30.640 30.300 0.144 0.000 0.932 226 R HN 0.564 nan 8.270 nan 0.000 0.409 227 G N 3.336 112.239 108.800 0.171 0.000 2.308 227 G HA2 -0.280 3.673 3.960 -0.011 0.000 0.221 227 G HA3 -0.280 3.673 3.960 -0.011 0.000 0.221 227 G C -0.120 174.779 174.900 -0.001 0.000 1.032 227 G CA -0.065 45.068 45.100 0.055 0.000 0.623 227 G HN 0.509 nan 8.290 nan 0.000 0.506 228 F N 2.121 122.158 119.950 0.146 0.000 2.370 228 F HA 0.487 5.008 4.527 -0.011 0.000 0.319 228 F C 0.934 176.826 175.800 0.153 0.000 1.129 228 F CA -0.533 57.588 58.000 0.202 0.000 1.109 228 F CB 0.461 39.632 39.000 0.284 0.000 1.262 228 F HN 0.022 nan 8.300 nan 0.000 0.534 229 D N 1.683 122.316 120.400 0.389 0.000 2.520 229 D HA -0.097 4.536 4.640 -0.011 0.000 0.243 229 D C 0.734 177.088 176.300 0.090 0.000 1.160 229 D CA 0.125 54.221 54.000 0.161 0.000 0.877 229 D CB 0.938 41.741 40.800 0.004 0.000 1.150 229 D HN 0.456 nan 8.370 nan 0.000 0.494 230 Q N 3.027 122.857 119.800 0.051 0.000 2.167 230 Q HA -0.139 4.194 4.340 -0.011 0.000 0.202 230 Q C 1.293 177.271 176.000 -0.035 0.000 0.970 230 Q CA 1.014 56.832 55.803 0.024 0.000 0.855 230 Q CB -0.116 28.638 28.738 0.027 0.000 0.911 230 Q HN 0.645 nan 8.270 nan 0.000 0.438 231 D N -0.292 120.072 120.400 -0.060 0.000 2.117 231 D HA -0.122 4.511 4.640 -0.011 0.000 0.198 231 D C 1.715 177.923 176.300 -0.154 0.000 0.982 231 D CA 0.882 54.821 54.000 -0.101 0.000 0.828 231 D CB 0.190 40.932 40.800 -0.097 0.000 0.967 231 D HN 0.000 nan 8.370 nan 0.000 0.464 232 M N 0.671 120.165 119.600 -0.177 0.000 2.080 232 M HA -0.082 4.391 4.480 -0.011 0.000 0.260 232 M C 2.423 178.534 176.300 -0.315 0.000 1.068 232 M CA 1.465 56.574 55.300 -0.318 0.000 1.109 232 M CB -1.589 30.676 32.600 -0.558 0.000 1.342 232 M HN 0.137 nan 8.290 nan 0.000 0.405 233 A N 0.857 123.558 122.820 -0.199 0.000 1.908 233 A HA -0.205 4.109 4.320 -0.011 0.000 0.218 233 A C 2.038 179.555 177.584 -0.110 0.000 1.181 233 A CA 2.006 53.968 52.037 -0.124 0.000 0.627 233 A CB -0.839 18.150 19.000 -0.017 0.000 0.818 233 A HN 0.532 nan 8.150 nan 0.000 0.445 234 N N -0.090 118.546 118.700 -0.106 0.000 2.188 234 N HA -0.108 4.625 4.740 -0.011 0.000 0.184 234 N C 1.594 177.035 175.510 -0.115 0.000 1.018 234 N CA 1.418 54.401 53.050 -0.111 0.000 0.858 234 N CB -0.325 38.105 38.487 -0.095 0.000 0.989 234 N HN 0.582 nan 8.380 nan 0.000 0.426 235 K N 0.669 120.995 120.400 -0.123 0.000 2.057 235 K HA 0.018 4.332 4.320 -0.011 0.000 0.207 235 K C 2.064 178.647 176.600 -0.028 0.000 1.049 235 K CA 0.750 56.986 56.287 -0.085 0.000 0.931 235 K CB -0.115 32.314 32.500 -0.118 0.000 0.714 235 K HN 0.129 nan 8.250 nan 0.000 0.440 236 I N 0.612 121.146 120.570 -0.061 0.000 2.226 236 I HA -0.232 3.931 4.170 -0.011 0.000 0.245 236 I C 2.485 178.630 176.117 0.046 0.000 1.100 236 I CA 1.448 62.750 61.300 0.003 0.000 1.374 236 I CB -0.648 37.329 38.000 -0.037 0.000 1.057 236 I HN 0.299 nan 8.210 nan 0.000 0.413 237 G N 0.157 108.919 108.800 -0.064 0.000 2.459 237 G HA2 -0.254 3.700 3.960 -0.011 0.000 0.217 237 G HA3 -0.254 3.700 3.960 -0.011 0.000 0.217 237 G C 1.542 176.303 174.900 -0.231 0.000 1.183 237 G CA 0.724 45.686 45.100 -0.230 0.000 0.776 237 G HN 0.388 nan 8.290 nan 0.000 0.552 238 E N -0.721 119.398 120.200 -0.135 0.000 2.118 238 E HA -0.171 4.172 4.350 -0.011 0.000 0.195 238 E C 2.192 178.800 176.600 0.013 0.000 0.992 238 E CA 0.746 57.093 56.400 -0.089 0.000 0.804 238 E CB -0.229 29.434 29.700 -0.062 0.000 0.741 238 E HN 0.563 nan 8.360 nan 0.000 0.458 239 H N 0.377 119.461 119.070 0.023 0.000 2.321 239 H HA -0.091 4.458 4.556 -0.012 0.000 0.300 239 H C 2.075 177.545 175.328 0.236 0.000 1.087 239 H CA 1.500 57.638 56.048 0.149 0.000 1.319 239 H CB 0.021 29.871 29.762 0.146 0.000 1.379 239 H HN 0.169 nan 8.280 nan 0.000 0.501 240 M N 0.329 120.091 119.600 0.271 0.000 2.117 240 M HA -0.166 4.307 4.480 -0.011 0.000 0.262 240 M C 2.436 178.893 176.300 0.263 0.000 1.065 240 M CA 1.848 57.330 55.300 0.304 0.000 1.114 240 M CB -0.149 32.721 32.600 0.450 0.000 1.361 240 M HN 0.299 nan 8.290 nan 0.000 0.408 241 E N 0.687 121.003 120.200 0.193 0.000 2.051 241 E HA -0.223 4.121 4.350 -0.011 0.000 0.192 241 E C 1.666 178.265 176.600 -0.001 0.000 0.991 241 E CA 1.529 58.011 56.400 0.138 0.000 0.799 241 E CB 0.057 29.756 29.700 -0.001 0.000 0.748 241 E HN 0.475 nan 8.360 nan 0.000 0.449 242 E N -0.989 119.144 120.200 -0.112 0.000 2.265 242 E HA -0.155 4.188 4.350 -0.011 0.000 0.196 242 E C 0.235 176.532 176.600 -0.505 0.000 0.996 242 E CA 0.842 57.057 56.400 -0.308 0.000 0.832 242 E CB 0.004 29.467 29.700 -0.395 0.000 0.756 242 E HN 0.424 nan 8.360 nan 0.000 0.491 243 H N -1.432 117.545 119.070 -0.155 0.000 2.474 243 H HA 0.325 4.874 4.556 -0.011 0.000 0.250 243 H C 0.653 175.955 175.328 -0.043 0.000 1.307 243 H CA 0.105 56.074 56.048 -0.132 0.000 1.058 243 H CB 0.802 30.430 29.762 -0.223 0.000 1.693 243 H HN 0.248 nan 8.280 nan 0.000 0.552 244 G N 0.548 109.367 108.800 0.031 0.000 3.922 244 G HA2 -0.298 3.656 3.960 -0.011 0.000 0.208 244 G HA3 -0.298 3.656 3.960 -0.011 0.000 0.208 244 G C 0.294 175.219 174.900 0.041 0.000 1.491 244 G CA -0.288 44.833 45.100 0.035 0.000 1.017 244 G HN 0.321 nan 8.290 nan 0.000 0.603 245 I N 3.337 123.943 120.570 0.059 0.000 3.015 245 I HA 0.091 4.254 4.170 -0.011 0.000 0.309 245 I C 0.877 177.018 176.117 0.040 0.000 1.229 245 I CA 0.898 62.202 61.300 0.006 0.000 1.430 245 I CB 0.285 38.287 38.000 0.004 0.000 1.347 245 I HN 0.216 nan 8.210 nan 0.000 0.544 246 K N 6.638 127.001 120.400 -0.061 0.000 2.143 246 K HA 0.537 4.850 4.320 -0.011 0.000 0.272 246 K C -0.941 175.569 176.600 -0.150 0.000 1.001 246 K CA -0.503 55.788 56.287 0.007 0.000 0.915 246 K CB 1.084 33.584 32.500 -0.000 0.000 1.047 246 K HN 0.214 nan 8.250 nan 0.000 0.458 247 F N 2.073 122.022 119.950 -0.001 0.000 2.458 247 F HA 0.422 4.942 4.527 -0.011 0.000 0.336 247 F C 0.134 175.937 175.800 0.004 0.000 1.114 247 F CA -0.813 57.189 58.000 0.003 0.000 0.987 247 F CB 1.144 40.150 39.000 0.010 0.000 1.130 247 F HN 0.224 nan 8.300 nan 0.000 0.458 248 I N 5.071 125.717 120.570 0.127 0.000 2.355 248 I HA 0.393 4.557 4.170 -0.011 0.000 0.288 248 I C -0.479 175.759 176.117 0.201 0.000 0.999 248 I CA -0.870 60.485 61.300 0.091 0.000 1.163 248 I CB 0.800 38.769 38.000 -0.052 0.000 1.316 248 I HN 0.360 nan 8.210 nan 0.000 0.454 249 R N 4.982 125.632 120.500 0.250 0.000 2.368 249 R HA 0.386 4.719 4.340 -0.011 0.000 0.302 249 R C -0.320 176.164 176.300 0.307 0.000 1.002 249 R CA -0.807 55.438 56.100 0.243 0.000 0.929 249 R CB 0.985 31.382 30.300 0.163 0.000 1.073 249 R HN 0.553 nan 8.270 nan 0.000 0.464 250 Q N 0.731 120.644 119.800 0.189 0.000 2.459 250 Q HA -0.212 4.121 4.340 -0.011 0.000 0.322 250 Q C -1.315 174.644 176.000 -0.068 0.000 1.427 250 Q CA 0.917 56.753 55.803 0.054 0.000 0.861 250 Q CB -1.366 27.352 28.738 -0.033 0.000 1.137 250 Q HN 0.446 nan 8.270 nan 0.000 0.394 251 F N -1.287 118.682 119.950 0.031 0.000 2.613 251 F HA 0.758 5.278 4.527 -0.011 0.000 0.310 251 F C -0.199 175.613 175.800 0.020 0.000 1.085 251 F CA -1.014 57.002 58.000 0.027 0.000 0.945 251 F CB 1.937 40.955 39.000 0.030 0.000 1.298 251 F HN -0.143 nan 8.300 nan 0.000 0.455 252 V N 3.422 123.455 119.914 0.198 0.000 2.686 252 V HA 0.451 4.565 4.120 -0.011 0.000 0.306 252 V C -2.345 173.824 176.094 0.124 0.000 1.065 252 V CA -1.899 60.471 62.300 0.116 0.000 0.894 252 V CB 2.366 34.225 31.823 0.060 0.000 1.004 252 V HN 0.462 nan 8.190 nan 0.000 0.424 253 P HA 0.175 nan 4.420 nan 0.000 0.269 253 P C 0.357 177.703 177.300 0.077 0.000 1.209 253 P CA 0.167 63.316 63.100 0.082 0.000 0.776 253 P CB 1.023 32.752 31.700 0.048 0.000 0.876 254 T N -1.101 113.500 114.554 0.079 0.000 2.987 254 T HA 0.162 4.506 4.350 -0.011 0.000 0.248 254 T C 0.498 175.238 174.700 0.067 0.000 0.997 254 T CA 0.103 62.244 62.100 0.068 0.000 1.013 254 T CB 0.118 69.026 68.868 0.066 0.000 1.077 254 T HN 0.566 nan 8.240 nan 0.000 0.483 255 K N 0.472 120.915 120.400 0.072 0.000 2.527 255 K HA 0.689 5.002 4.320 -0.011 0.000 0.260 255 K C -2.162 174.491 176.600 0.087 0.000 0.937 255 K CA -1.088 55.246 56.287 0.079 0.000 0.826 255 K CB 1.760 34.302 32.500 0.070 0.000 1.359 255 K HN 0.011 nan 8.250 nan 0.000 0.434 256 I N 2.147 122.786 120.570 0.114 0.000 2.382 256 I HA 0.194 4.357 4.170 -0.011 0.000 0.286 256 I C -0.786 175.413 176.117 0.137 0.000 1.002 256 I CA -0.231 61.144 61.300 0.125 0.000 1.135 256 I CB 1.813 39.912 38.000 0.166 0.000 1.288 256 I HN 0.641 nan 8.210 nan 0.000 0.448 257 E N 5.405 125.621 120.200 0.027 0.000 2.238 257 E HA 0.469 4.813 4.350 -0.011 0.000 0.267 257 E C -1.032 175.402 176.600 -0.276 0.000 0.887 257 E CA -1.113 55.246 56.400 -0.068 0.000 0.769 257 E CB 1.870 31.562 29.700 -0.014 0.000 1.187 257 E HN 0.482 nan 8.360 nan 0.000 0.416 258 Q N 2.643 122.095 119.800 -0.581 0.000 2.288 258 Q HA 0.184 4.517 4.340 -0.011 0.000 0.258 258 Q C -0.036 175.802 176.000 -0.271 0.000 0.957 258 Q CA -0.057 55.388 55.803 -0.597 0.000 0.919 258 Q CB 0.817 28.985 28.738 -0.949 0.000 1.185 258 Q HN 0.781 nan 8.270 nan 0.000 0.408 259 I N 2.576 123.032 120.570 -0.189 0.000 3.228 259 I HA 0.128 4.292 4.170 -0.011 0.000 0.279 259 I C 0.314 176.370 176.117 -0.102 0.000 1.221 259 I CA 0.470 61.699 61.300 -0.118 0.000 1.458 259 I CB 0.430 38.374 38.000 -0.093 0.000 1.105 259 I HN 0.681 nan 8.210 nan 0.000 0.445 260 E N 0.433 120.562 120.200 -0.117 0.000 2.451 260 E HA 0.485 4.829 4.350 -0.011 0.000 0.295 260 E C -1.249 175.296 176.600 -0.091 0.000 0.966 260 E CA -0.522 55.825 56.400 -0.088 0.000 0.808 260 E CB 1.421 31.076 29.700 -0.075 0.000 1.242 260 E HN 0.085 nan 8.360 nan 0.000 0.412 261 A N 2.194 124.976 122.820 -0.063 0.000 2.313 261 A HA 0.882 5.196 4.320 -0.011 0.000 0.261 261 A C 0.504 178.045 177.584 -0.072 0.000 1.090 261 A CA 0.705 52.713 52.037 -0.048 0.000 0.807 261 A CB 0.790 19.785 19.000 -0.007 0.000 1.055 261 A HN 0.818 nan 8.150 nan 0.000 0.492 262 G N -1.380 107.359 108.800 -0.101 0.000 2.320 262 G HA2 0.527 4.481 3.960 -0.011 0.000 0.297 262 G HA3 0.527 4.481 3.960 -0.011 0.000 0.297 262 G C -0.647 174.075 174.900 -0.296 0.000 1.344 262 G CA 0.194 45.200 45.100 -0.156 0.000 0.851 262 G HN 1.666 nan 8.290 nan 0.000 0.567 263 T N -0.396 113.920 114.554 -0.396 0.000 3.418 263 T HA 0.650 4.993 4.350 -0.011 0.000 0.315 263 T C -2.648 171.617 174.700 -0.724 0.000 1.447 263 T CA -1.119 60.471 62.100 -0.850 0.000 1.641 263 T CB 1.565 70.176 68.868 -0.429 0.000 0.904 263 T HN 0.541 nan 8.240 nan 0.000 0.640 264 P HA 0.518 nan 4.420 nan 0.000 0.279 264 P C 0.649 177.772 177.300 -0.295 0.000 1.252 264 P CA -0.092 62.671 63.100 -0.561 0.000 0.811 264 P CB 1.312 32.891 31.700 -0.203 0.000 1.035 265 G N 1.701 110.372 108.800 -0.213 0.000 2.531 265 G HA2 0.447 4.400 3.960 -0.011 0.000 0.253 265 G HA3 0.447 4.400 3.960 -0.011 0.000 0.253 265 G C -0.633 174.209 174.900 -0.096 0.000 1.439 265 G CA -0.745 44.276 45.100 -0.133 0.000 1.056 265 G HN 0.462 nan 8.290 nan 0.000 0.555 266 R N -1.051 119.394 120.500 -0.091 0.000 2.561 266 R HA 0.538 4.871 4.340 -0.011 0.000 0.297 266 R C -1.187 175.059 176.300 -0.089 0.000 0.969 266 R CA -0.451 55.603 56.100 -0.076 0.000 0.879 266 R CB 2.002 32.254 30.300 -0.080 0.000 1.178 266 R HN 0.250 nan 8.270 nan 0.000 0.445 267 L N 2.224 123.421 121.223 -0.043 0.000 2.385 267 L HA 0.523 4.856 4.340 -0.011 0.000 0.273 267 L C -0.427 176.452 176.870 0.015 0.000 0.990 267 L CA -0.836 53.979 54.840 -0.042 0.000 0.821 267 L CB 2.222 44.288 42.059 0.011 0.000 1.279 267 L HN 0.385 nan 8.230 nan 0.000 0.412 268 K N 2.599 122.990 120.400 -0.015 0.000 2.234 268 K HA 0.578 4.892 4.320 -0.011 0.000 0.277 268 K C -1.255 175.386 176.600 0.068 0.000 1.038 268 K CA -0.477 55.818 56.287 0.014 0.000 0.888 268 K CB 1.528 34.015 32.500 -0.022 0.000 1.091 268 K HN 0.364 nan 8.250 nan 0.000 0.467 269 V N 3.441 123.437 119.914 0.138 0.000 2.483 269 V HA 0.326 4.439 4.120 -0.011 0.000 0.295 269 V C -0.296 175.862 176.094 0.106 0.000 1.035 269 V CA -0.644 61.739 62.300 0.139 0.000 0.896 269 V CB 1.896 33.832 31.823 0.188 0.000 0.986 269 V HN 0.815 nan 8.190 nan 0.000 0.447 270 T N 3.877 118.481 114.554 0.084 0.000 2.807 270 T HA 0.787 5.131 4.350 -0.011 0.000 0.279 270 T C -0.223 174.536 174.700 0.098 0.000 0.993 270 T CA -0.367 61.781 62.100 0.078 0.000 0.970 270 T CB 1.661 70.568 68.868 0.065 0.000 0.950 270 T HN 0.957 nan 8.240 nan 0.000 0.441 271 A N 2.875 125.771 122.820 0.127 0.000 2.435 271 A HA 0.807 5.120 4.320 -0.011 0.000 0.304 271 A C -0.650 177.125 177.584 0.319 0.000 1.064 271 A CA -0.931 51.230 52.037 0.208 0.000 0.727 271 A CB 1.560 20.694 19.000 0.222 0.000 1.284 271 A HN 0.729 nan 8.150 nan 0.000 0.415 272 K N 1.095 121.650 120.400 0.259 0.000 2.182 272 K HA 0.517 4.831 4.320 -0.011 0.000 0.262 272 K C 0.332 176.865 176.600 -0.112 0.000 0.957 272 K CA -0.314 56.057 56.287 0.140 0.000 0.842 272 K CB 1.409 33.938 32.500 0.048 0.000 1.099 272 K HN 0.800 nan 8.250 nan 0.000 0.438 273 S N 1.796 117.195 115.700 -0.502 0.000 2.559 273 S HA -0.047 4.416 4.470 -0.011 0.000 0.282 273 S C 0.857 175.205 174.600 -0.420 0.000 1.336 273 S CA 0.237 57.871 58.200 -0.943 0.000 1.037 273 S CB 0.683 63.465 63.200 -0.697 0.000 0.853 273 S HN 0.727 nan 8.310 nan 0.000 0.523 274 T N 2.749 117.080 114.554 -0.372 0.000 3.014 274 T HA 0.019 4.363 4.350 -0.011 0.000 0.263 274 T C 1.276 175.900 174.700 -0.127 0.000 1.078 274 T CA 1.313 63.306 62.100 -0.177 0.000 1.135 274 T CB -0.340 68.456 68.868 -0.121 0.000 0.895 274 T HN 0.878 nan 8.240 nan 0.000 0.480 275 N N 0.038 118.650 118.700 -0.145 0.000 2.360 275 N HA 0.108 4.841 4.740 -0.011 0.000 0.211 275 N C 0.892 176.352 175.510 -0.082 0.000 1.147 275 N CA 0.077 53.073 53.050 -0.091 0.000 0.866 275 N CB 0.212 38.657 38.487 -0.071 0.000 1.206 275 N HN 0.291 nan 8.380 nan 0.000 0.478 276 S N -0.438 115.196 115.700 -0.110 0.000 2.618 276 S HA 0.444 4.907 4.470 -0.011 0.000 0.284 276 S C 0.552 175.108 174.600 -0.073 0.000 1.102 276 S CA -0.330 57.824 58.200 -0.077 0.000 0.984 276 S CB 1.216 64.378 63.200 -0.063 0.000 1.280 276 S HN -0.053 nan 8.310 nan 0.000 0.525 277 E N 0.128 120.303 120.200 -0.042 0.000 2.511 277 E HA 0.301 4.644 4.350 -0.011 0.000 0.209 277 E C 0.150 176.751 176.600 0.002 0.000 0.986 277 E CA -0.192 56.196 56.400 -0.021 0.000 0.974 277 E CB 0.010 29.706 29.700 -0.006 0.000 1.030 277 E HN 0.649 nan 8.360 nan 0.000 0.490 278 E N 0.081 120.286 120.200 0.007 0.000 2.459 278 E HA -0.003 4.340 4.350 -0.011 0.000 0.264 278 E C -0.622 176.069 176.600 0.151 0.000 1.055 278 E CA 0.724 57.173 56.400 0.081 0.000 0.957 278 E CB 0.576 30.349 29.700 0.122 0.000 0.952 278 E HN -0.046 nan 8.360 nan 0.000 0.448 279 T N 3.397 118.060 114.554 0.181 0.000 2.861 279 T HA 0.536 4.880 4.350 -0.011 0.000 0.287 279 T C -0.658 174.143 174.700 0.168 0.000 1.003 279 T CA -0.636 61.577 62.100 0.190 0.000 0.977 279 T CB 0.521 69.452 68.868 0.104 0.000 0.996 279 T HN 0.433 nan 8.240 nan 0.000 0.448 280 I N 0.175 120.828 120.570 0.138 0.000 2.730 280 I HA 0.768 4.931 4.170 -0.011 0.000 0.298 280 I C -0.811 175.309 176.117 0.006 0.000 1.089 280 I CA -1.028 60.273 61.300 0.002 0.000 1.041 280 I CB 2.541 40.427 38.000 -0.190 0.000 1.235 280 I HN 0.443 nan 8.210 nan 0.000 0.423 281 E N 3.119 123.311 120.200 -0.013 0.000 2.222 281 E HA 0.553 4.896 4.350 -0.011 0.000 0.267 281 E C -1.572 175.002 176.600 -0.043 0.000 0.884 281 E CA -0.681 55.715 56.400 -0.006 0.000 0.764 281 E CB 2.543 32.236 29.700 -0.011 0.000 1.169 281 E HN 0.574 nan 8.360 nan 0.000 0.413 282 D N 1.218 121.598 120.400 -0.034 0.000 2.579 282 D HA 0.171 4.805 4.640 -0.011 0.000 0.257 282 D C -1.524 174.621 176.300 -0.258 0.000 1.176 282 D CA -0.573 53.312 54.000 -0.192 0.000 0.914 282 D CB 1.675 42.301 40.800 -0.290 0.000 1.431 282 D HN 0.477 nan 8.370 nan 0.000 0.454 283 E N 0.571 120.485 120.200 -0.477 0.000 2.212 283 E HA 0.638 4.981 4.350 -0.011 0.000 0.268 283 E C -1.318 174.849 176.600 -0.722 0.000 0.902 283 E CA -0.615 55.546 56.400 -0.398 0.000 0.779 283 E CB 1.535 31.116 29.700 -0.198 0.000 1.172 283 E HN 0.228 nan 8.360 nan 0.000 0.409 284 F N 1.040 120.951 119.950 -0.065 0.000 2.629 284 F HA 0.356 4.876 4.527 -0.012 0.000 0.316 284 F C 1.077 176.837 175.800 -0.066 0.000 1.081 284 F CA -1.031 56.931 58.000 -0.065 0.000 0.954 284 F CB 1.742 40.704 39.000 -0.063 0.000 1.337 284 F HN 0.415 nan 8.300 nan 0.000 0.474 285 N N -0.434 118.349 118.700 0.137 0.000 2.368 285 N HA 0.059 4.792 4.740 -0.011 0.000 0.176 285 N C -0.237 175.307 175.510 0.056 0.000 1.021 285 N CA 0.905 53.983 53.050 0.046 0.000 0.888 285 N CB 0.347 38.837 38.487 0.005 0.000 0.995 285 N HN 0.479 nan 8.380 nan 0.000 0.437 286 T N 0.526 115.122 114.554 0.070 0.000 2.971 286 T HA 0.406 4.749 4.350 -0.011 0.000 0.304 286 T C -0.782 173.892 174.700 -0.043 0.000 1.038 286 T CA -0.488 61.627 62.100 0.026 0.000 1.007 286 T CB 2.934 71.796 68.868 -0.010 0.000 1.055 286 T HN -0.351 nan 8.240 nan 0.000 0.451 287 V N 4.074 123.961 119.914 -0.044 0.000 2.357 287 V HA 0.512 4.626 4.120 -0.011 0.000 0.284 287 V C -0.448 175.588 176.094 -0.096 0.000 1.018 287 V CA -0.812 61.413 62.300 -0.125 0.000 0.841 287 V CB 1.299 33.068 31.823 -0.089 0.000 0.991 287 V HN 0.724 nan 8.190 nan 0.000 0.437 288 L N 7.003 128.136 121.223 -0.150 0.000 2.282 288 L HA 0.581 4.914 4.340 -0.011 0.000 0.288 288 L C -0.606 176.173 176.870 -0.152 0.000 1.033 288 L CA 0.177 54.932 54.840 -0.142 0.000 0.807 288 L CB 0.997 42.955 42.059 -0.169 0.000 1.209 288 L HN 0.519 nan 8.230 nan 0.000 0.423 289 L N 6.196 127.327 121.223 -0.153 0.000 2.264 289 L HA 0.670 5.003 4.340 -0.011 0.000 0.289 289 L C 0.185 176.948 176.870 -0.179 0.000 1.044 289 L CA -0.476 54.260 54.840 -0.174 0.000 0.807 289 L CB 1.401 43.318 42.059 -0.237 0.000 1.192 289 L HN 0.854 nan 8.230 nan 0.000 0.425 290 A N 3.920 126.655 122.820 -0.143 0.000 3.258 290 A HA 0.480 4.794 4.320 -0.011 0.000 0.318 290 A C 0.116 177.640 177.584 -0.100 0.000 0.990 290 A CA -0.329 51.632 52.037 -0.127 0.000 0.885 290 A CB 0.368 19.296 19.000 -0.120 0.000 1.090 290 A HN 0.527 nan 8.150 nan 0.000 0.479 291 V N -1.558 118.298 119.914 -0.096 0.000 2.854 291 V HA 0.693 4.806 4.120 -0.011 0.000 0.366 291 V C 0.488 176.563 176.094 -0.032 0.000 1.322 291 V CA 0.062 62.329 62.300 -0.055 0.000 1.243 291 V CB -0.827 30.968 31.823 -0.047 0.000 1.337 291 V HN 1.971 nan 8.190 nan 0.000 0.585 292 G N 0.972 109.750 108.800 -0.037 0.000 2.603 292 G HA2 0.016 3.970 3.960 -0.011 0.000 0.686 292 G HA3 0.016 3.970 3.960 -0.011 0.000 0.686 292 G C -0.792 174.108 174.900 0.001 0.000 1.286 292 G CA -0.667 44.430 45.100 -0.005 0.000 0.871 292 G HN 0.715 nan 8.290 nan 0.000 0.568 293 R N 0.154 120.674 120.500 0.033 0.000 2.725 293 R HA 0.589 4.922 4.340 -0.011 0.000 0.277 293 R C -1.750 174.591 176.300 0.068 0.000 0.987 293 R CA -1.041 55.091 56.100 0.053 0.000 0.901 293 R CB 2.239 32.579 30.300 0.067 0.000 1.207 293 R HN 0.525 nan 8.270 nan 0.000 0.463 294 D N 0.840 121.288 120.400 0.080 0.000 2.192 294 D HA 0.231 4.864 4.640 -0.011 0.000 0.246 294 D C -0.354 175.998 176.300 0.087 0.000 1.042 294 D CA -0.288 53.760 54.000 0.080 0.000 0.847 294 D CB 1.983 42.834 40.800 0.084 0.000 1.186 294 D HN 0.255 nan 8.370 nan 0.000 0.461 295 S N 0.805 116.550 115.700 0.075 0.000 2.549 295 S HA 0.047 4.510 4.470 -0.011 0.000 0.286 295 S C 0.293 174.943 174.600 0.083 0.000 1.314 295 S CA -0.358 57.887 58.200 0.076 0.000 1.062 295 S CB 0.275 63.510 63.200 0.059 0.000 0.865 295 S HN 0.457 nan 8.310 nan 0.000 0.498 296 C N 3.772 123.127 119.300 0.092 0.000 2.298 296 C HA 0.335 4.788 4.460 -0.011 0.000 0.451 296 C C 1.795 176.835 174.990 0.084 0.000 1.028 296 C CA -0.628 58.452 59.018 0.104 0.000 1.324 296 C CB -2.157 25.657 27.740 0.123 0.000 1.534 296 C HN 1.039 nan 8.230 nan 0.000 0.528 297 T N -2.699 111.900 114.554 0.075 0.000 3.087 297 T HA 0.092 4.435 4.350 -0.011 0.000 0.283 297 T C 1.588 176.326 174.700 0.063 0.000 0.956 297 T CA -0.236 61.901 62.100 0.062 0.000 0.894 297 T CB -0.009 68.887 68.868 0.046 0.000 1.160 297 T HN 0.422 nan 8.240 nan 0.000 0.532 298 R N 2.205 122.747 120.500 0.070 0.000 2.161 298 R HA 0.109 4.442 4.340 -0.011 0.000 0.213 298 R C 1.788 178.131 176.300 0.071 0.000 1.055 298 R CA 1.560 57.696 56.100 0.060 0.000 0.996 298 R CB -0.742 29.591 30.300 0.054 0.000 0.901 298 R HN 0.640 nan 8.270 nan 0.000 0.456 299 T N -1.781 112.836 114.554 0.106 0.000 3.228 299 T HA 0.267 4.610 4.350 -0.011 0.000 0.278 299 T C 1.214 176.023 174.700 0.183 0.000 1.014 299 T CA -0.469 61.707 62.100 0.128 0.000 0.904 299 T CB -0.496 68.448 68.868 0.126 0.000 1.110 299 T HN 0.284 nan 8.240 nan 0.000 0.541 300 I N -2.479 118.166 120.570 0.126 0.000 3.914 300 I HA 0.646 4.809 4.170 -0.011 0.000 0.333 300 I C 1.196 177.388 176.117 0.125 0.000 1.449 300 I CA -0.608 60.738 61.300 0.076 0.000 1.135 300 I CB -0.418 37.573 38.000 -0.015 0.000 1.073 300 I HN 0.220 nan 8.210 nan 0.000 0.401 301 G N 2.199 111.071 108.800 0.121 0.000 2.246 301 G HA2 -0.258 3.696 3.960 -0.011 0.000 0.273 301 G HA3 -0.258 3.696 3.960 -0.011 0.000 0.273 301 G C 0.554 175.528 174.900 0.123 0.000 1.055 301 G CA 0.555 45.728 45.100 0.122 0.000 0.851 301 G HN 0.507 nan 8.290 nan 0.000 0.500 302 L N -0.793 120.477 121.223 0.077 0.000 2.141 302 L HA -0.076 4.258 4.340 -0.011 0.000 0.209 302 L C 2.797 179.617 176.870 -0.084 0.000 1.094 302 L CA 1.910 56.732 54.840 -0.030 0.000 0.763 302 L CB -0.350 41.692 42.059 -0.029 0.000 0.908 302 L HN 0.436 nan 8.230 nan 0.000 0.437 303 E N -0.254 119.925 120.200 -0.036 0.000 2.097 303 E HA -0.247 4.096 4.350 -0.011 0.000 0.196 303 E C 2.035 178.604 176.600 -0.052 0.000 1.000 303 E CA 1.923 58.299 56.400 -0.040 0.000 0.804 303 E CB -0.978 28.713 29.700 -0.014 0.000 0.740 303 E HN 0.510 nan 8.360 nan 0.000 0.454 304 T N -1.549 112.982 114.554 -0.037 0.000 3.072 304 T HA -0.029 4.314 4.350 -0.011 0.000 0.266 304 T C 1.542 176.194 174.700 -0.080 0.000 1.127 304 T CA 0.972 63.054 62.100 -0.030 0.000 1.107 304 T CB -0.214 68.665 68.868 0.018 0.000 0.910 304 T HN 0.178 nan 8.240 nan 0.000 0.513 305 V N -3.692 116.110 119.914 -0.187 0.000 3.556 305 V HA 0.687 4.800 4.120 -0.011 0.000 0.287 305 V C 1.673 177.613 176.094 -0.258 0.000 1.422 305 V CA -0.077 62.052 62.300 -0.284 0.000 1.038 305 V CB -0.581 30.858 31.823 -0.639 0.000 0.850 305 V HN 0.591 nan 8.190 nan 0.000 0.437 306 G N 0.964 109.647 108.800 -0.196 0.000 2.137 306 G HA2 -0.198 3.756 3.960 -0.011 0.000 0.237 306 G HA3 -0.198 3.756 3.960 -0.011 0.000 0.237 306 G C 0.017 174.804 174.900 -0.187 0.000 1.002 306 G CA 0.090 45.097 45.100 -0.154 0.000 0.702 306 G HN 0.753 nan 8.290 nan 0.000 0.515 307 V N 0.800 120.572 119.914 -0.236 0.000 2.508 307 V HA 0.269 4.382 4.120 -0.011 0.000 0.281 307 V C 0.965 176.975 176.094 -0.139 0.000 1.041 307 V CA 0.044 62.210 62.300 -0.223 0.000 1.016 307 V CB 1.273 32.934 31.823 -0.271 0.000 0.984 307 V HN 0.330 nan 8.190 nan 0.000 0.478 308 K N 5.790 126.120 120.400 -0.118 0.000 2.234 308 K HA 0.573 4.886 4.320 -0.011 0.000 0.282 308 K C -0.306 176.254 176.600 -0.066 0.000 1.039 308 K CA -0.219 56.020 56.287 -0.081 0.000 0.928 308 K CB 1.145 33.602 32.500 -0.073 0.000 1.039 308 K HN 0.729 nan 8.250 nan 0.000 0.470 309 I N -0.821 119.721 120.570 -0.047 0.000 2.846 309 I HA 0.367 4.530 4.170 -0.011 0.000 0.307 309 I C -0.250 175.853 176.117 -0.024 0.000 1.053 309 I CA -1.101 60.180 61.300 -0.032 0.000 1.050 309 I CB 1.727 39.717 38.000 -0.018 0.000 1.239 309 I HN 0.377 nan 8.210 nan 0.000 0.439 310 N N 3.556 122.245 118.700 -0.018 0.000 2.427 310 N HA -0.008 4.725 4.740 -0.011 0.000 0.269 310 N C 0.723 176.230 175.510 -0.005 0.000 1.235 310 N CA 0.299 53.342 53.050 -0.013 0.000 0.934 310 N CB 0.771 39.251 38.487 -0.011 0.000 1.121 310 N HN 0.662 nan 8.380 nan 0.000 0.480 311 E N 3.601 123.798 120.200 -0.005 0.000 2.077 311 E HA -0.204 4.140 4.350 -0.011 0.000 0.193 311 E C 1.344 177.948 176.600 0.007 0.000 0.989 311 E CA 1.050 57.451 56.400 0.000 0.000 0.800 311 E CB 0.045 29.744 29.700 -0.002 0.000 0.746 311 E HN 0.658 nan 8.360 nan 0.000 0.452 312 K N 0.303 120.707 120.400 0.006 0.000 2.002 312 K HA -0.119 4.195 4.320 -0.011 0.000 0.209 312 K C 2.211 178.820 176.600 0.016 0.000 1.048 312 K CA 2.025 58.318 56.287 0.010 0.000 0.930 312 K CB -0.155 32.350 32.500 0.008 0.000 0.714 312 K HN 0.259 nan 8.250 nan 0.000 0.438 313 T N -3.594 110.968 114.554 0.014 0.000 3.014 313 T HA 0.121 4.464 4.350 -0.011 0.000 0.263 313 T C 1.476 176.190 174.700 0.024 0.000 1.078 313 T CA 1.147 63.258 62.100 0.019 0.000 1.135 313 T CB 0.117 68.994 68.868 0.015 0.000 0.895 313 T HN 0.456 nan 8.240 nan 0.000 0.480 314 G N 1.382 110.194 108.800 0.020 0.000 2.195 314 G HA2 -0.204 3.749 3.960 -0.011 0.000 0.246 314 G HA3 -0.204 3.749 3.960 -0.011 0.000 0.246 314 G C 0.132 175.045 174.900 0.021 0.000 0.984 314 G CA 0.057 45.171 45.100 0.025 0.000 0.633 314 G HN 0.629 nan 8.290 nan 0.000 0.525 315 K N 0.412 120.820 120.400 0.014 0.000 2.168 315 K HA 0.544 4.858 4.320 -0.011 0.000 0.258 315 K C 0.558 177.155 176.600 -0.005 0.000 1.010 315 K CA -0.336 55.956 56.287 0.008 0.000 0.929 315 K CB 1.123 33.624 32.500 0.003 0.000 0.998 315 K HN 0.340 nan 8.250 nan 0.000 0.479 316 I N 3.884 124.448 120.570 -0.009 0.000 2.312 316 I HA 0.173 4.337 4.170 -0.011 0.000 0.290 316 I C -2.144 173.950 176.117 -0.038 0.000 1.008 316 I CA -2.416 58.869 61.300 -0.025 0.000 1.226 316 I CB 1.335 39.322 38.000 -0.020 0.000 1.371 316 I HN 0.162 nan 8.210 nan 0.000 0.468 317 P HA 0.184 nan 4.420 nan 0.000 0.269 317 P C -0.708 176.554 177.300 -0.064 0.000 1.209 317 P CA -0.098 62.968 63.100 -0.056 0.000 0.776 317 P CB 1.138 32.805 31.700 -0.054 0.000 0.876 318 V N 1.289 121.164 119.914 -0.065 0.000 3.048 318 V HA 0.340 4.453 4.120 -0.011 0.000 0.303 318 V C 0.096 176.159 176.094 -0.051 0.000 1.214 318 V CA -0.497 61.767 62.300 -0.060 0.000 0.984 318 V CB 2.418 34.217 31.823 -0.040 0.000 1.054 318 V HN 0.752 nan 8.190 nan 0.000 0.430 319 T N 0.336 114.866 114.554 -0.040 0.000 2.748 319 T HA 0.099 4.442 4.350 -0.011 0.000 0.304 319 T C 0.998 175.706 174.700 0.013 0.000 1.041 319 T CA 0.438 62.528 62.100 -0.017 0.000 1.033 319 T CB 0.515 69.376 68.868 -0.013 0.000 0.995 319 T HN 0.873 nan 8.240 nan 0.000 0.536 320 D N -0.554 119.861 120.400 0.026 0.000 2.403 320 D HA -0.112 4.522 4.640 -0.011 0.000 0.227 320 D C 0.946 177.306 176.300 0.099 0.000 0.995 320 D CA 0.723 54.761 54.000 0.063 0.000 0.928 320 D CB -0.245 40.590 40.800 0.057 0.000 0.887 320 D HN 0.855 nan 8.370 nan 0.000 0.529 321 E N -0.216 120.041 120.200 0.095 0.000 2.501 321 E HA 0.080 4.424 4.350 -0.011 0.000 0.200 321 E C -0.416 176.302 176.600 0.197 0.000 1.016 321 E CA -0.196 56.280 56.400 0.127 0.000 0.921 321 E CB 0.325 30.099 29.700 0.125 0.000 1.034 321 E HN 0.057 nan 8.360 nan 0.000 0.468 322 E N 0.522 120.821 120.200 0.165 0.000 3.286 322 E HA -0.229 4.114 4.350 -0.011 0.000 0.292 322 E C -0.193 176.537 176.600 0.217 0.000 0.928 322 E CA 0.602 57.117 56.400 0.193 0.000 0.982 322 E CB -1.167 28.664 29.700 0.219 0.000 1.500 322 E HN 0.258 nan 8.360 nan 0.000 0.441 323 Q N 0.870 120.699 119.800 0.049 0.000 2.243 323 Q HA 0.351 4.684 4.340 -0.011 0.000 0.252 323 Q C 0.529 176.369 176.000 -0.266 0.000 0.909 323 Q CA 0.249 55.837 55.803 -0.359 0.000 0.922 323 Q CB 0.874 29.411 28.738 -0.335 0.000 1.215 323 Q HN 0.296 nan 8.270 nan 0.000 0.427 324 T N 0.147 114.492 114.554 -0.347 0.000 2.729 324 T HA 0.053 4.396 4.350 -0.011 0.000 0.298 324 T C 1.307 175.866 174.700 -0.234 0.000 1.013 324 T CA -0.065 61.888 62.100 -0.244 0.000 0.957 324 T CB 0.324 69.039 68.868 -0.255 0.000 1.130 324 T HN 0.801 nan 8.240 nan 0.000 0.526 325 N N -0.195 118.393 118.700 -0.187 0.000 2.289 325 N HA -0.089 4.644 4.740 -0.011 0.000 0.184 325 N C 0.418 175.818 175.510 -0.184 0.000 1.016 325 N CA 0.542 53.498 53.050 -0.156 0.000 0.872 325 N CB -0.952 37.461 38.487 -0.123 0.000 0.973 325 N HN 0.417 nan 8.380 nan 0.000 0.433 326 V N 3.137 122.893 119.914 -0.264 0.000 2.389 326 V HA 0.129 4.242 4.120 -0.011 0.000 0.264 326 V C -1.293 174.582 176.094 -0.366 0.000 1.049 326 V CA -1.131 60.973 62.300 -0.326 0.000 0.932 326 V CB 1.203 32.722 31.823 -0.507 0.000 1.011 326 V HN 0.035 nan 8.190 nan 0.000 0.475 327 P HA -0.177 nan 4.420 nan 0.000 0.217 327 P C 1.029 178.272 177.300 -0.095 0.000 1.148 327 P CA 1.525 64.555 63.100 -0.117 0.000 0.828 327 P CB -0.030 31.695 31.700 0.043 0.000 0.783 328 Y N -2.626 117.624 120.300 -0.082 0.000 2.457 328 Y HA 0.445 4.988 4.550 -0.011 0.000 0.263 328 Y C 0.420 176.371 175.900 0.085 0.000 1.164 328 Y CA -0.781 57.352 58.100 0.055 0.000 1.274 328 Y CB -0.581 37.935 38.460 0.093 0.000 1.097 328 Y HN -0.202 nan 8.280 nan 0.000 0.523 329 I N 1.401 121.703 120.570 -0.446 0.000 2.389 329 I HA 0.317 4.480 4.170 -0.011 0.000 0.288 329 I C -1.265 174.641 176.117 -0.351 0.000 0.999 329 I CA -0.899 60.227 61.300 -0.289 0.000 1.129 329 I CB 1.224 38.900 38.000 -0.541 0.000 1.288 329 I HN -0.036 nan 8.210 nan 0.000 0.444 330 Y N 4.108 124.415 120.300 0.012 0.000 2.549 330 Y HA 0.802 5.345 4.550 -0.011 0.000 0.339 330 Y C 0.241 176.161 175.900 0.033 0.000 1.053 330 Y CA -0.816 57.293 58.100 0.015 0.000 1.105 330 Y CB 2.095 40.573 38.460 0.030 0.000 1.258 330 Y HN 0.557 nan 8.280 nan 0.000 0.478 331 A N 2.552 125.473 122.820 0.168 0.000 2.435 331 A HA 0.860 5.173 4.320 -0.011 0.000 0.304 331 A C -1.769 175.886 177.584 0.118 0.000 1.064 331 A CA -0.599 51.507 52.037 0.115 0.000 0.727 331 A CB 1.246 20.278 19.000 0.052 0.000 1.284 331 A HN 0.507 nan 8.150 nan 0.000 0.415 332 I N 0.631 121.262 120.570 0.102 0.000 2.769 332 I HA 0.730 4.893 4.170 -0.011 0.000 0.298 332 I C 0.858 177.028 176.117 0.089 0.000 1.128 332 I CA 0.810 62.172 61.300 0.103 0.000 1.031 332 I CB 1.242 39.297 38.000 0.092 0.000 1.235 332 I HN 1.592 nan 8.210 nan 0.000 0.423 333 G N 5.622 114.483 108.800 0.103 0.000 2.525 333 G HA2 -0.238 3.715 3.960 -0.011 0.000 0.248 333 G HA3 -0.238 3.715 3.960 -0.011 0.000 0.248 333 G C 0.411 175.363 174.900 0.086 0.000 1.238 333 G CA 0.368 45.525 45.100 0.094 0.000 0.926 333 G HN 0.492 nan 8.290 nan 0.000 0.574 334 D N 0.628 121.077 120.400 0.083 0.000 2.221 334 D HA -0.091 4.543 4.640 -0.011 0.000 0.204 334 D C 2.479 178.820 176.300 0.067 0.000 0.982 334 D CA 1.584 55.634 54.000 0.083 0.000 0.857 334 D CB -0.257 40.600 40.800 0.095 0.000 0.934 334 D HN 0.717 nan 8.370 nan 0.000 0.475 335 I N -2.061 118.546 120.570 0.060 0.000 3.291 335 I HA 0.006 4.170 4.170 -0.011 0.000 0.279 335 I C 0.376 176.509 176.117 0.027 0.000 1.294 335 I CA 0.050 61.379 61.300 0.048 0.000 1.428 335 I CB -0.325 37.705 38.000 0.049 0.000 1.070 335 I HN -0.185 nan 8.210 nan 0.000 0.478 336 L N 2.761 123.996 121.223 0.021 0.000 2.410 336 L HA 0.157 4.490 4.340 -0.011 0.000 0.273 336 L C 0.711 177.561 176.870 -0.033 0.000 1.152 336 L CA 0.291 55.123 54.840 -0.014 0.000 0.855 336 L CB 0.498 42.537 42.059 -0.032 0.000 1.129 336 L HN 0.313 nan 8.230 nan 0.000 0.463 337 E N 2.135 122.308 120.200 -0.046 0.000 2.360 337 E HA 0.137 4.480 4.350 -0.011 0.000 0.269 337 E C 0.983 177.535 176.600 -0.080 0.000 1.022 337 E CA 0.592 56.963 56.400 -0.048 0.000 0.887 337 E CB 0.679 30.353 29.700 -0.044 0.000 0.990 337 E HN 0.805 nan 8.360 nan 0.000 0.426 338 G N 3.542 112.303 108.800 -0.064 0.000 2.187 338 G HA2 -0.267 3.687 3.960 -0.011 0.000 0.261 338 G HA3 -0.267 3.687 3.960 -0.011 0.000 0.261 338 G C 0.293 175.119 174.900 -0.123 0.000 1.000 338 G CA 0.758 45.810 45.100 -0.080 0.000 0.718 338 G HN 0.431 nan 8.290 nan 0.000 0.519 339 K N -0.986 119.335 120.400 -0.132 0.000 2.580 339 K HA 0.827 5.141 4.320 -0.011 0.000 0.287 339 K C 0.807 177.387 176.600 -0.034 0.000 1.005 339 K CA -0.538 55.645 56.287 -0.173 0.000 1.200 339 K CB -0.001 32.341 32.500 -0.262 0.000 1.568 339 K HN 0.245 nan 8.250 nan 0.000 0.685 340 L N 0.866 122.117 121.223 0.046 0.000 2.341 340 L HA 0.378 4.711 4.340 -0.011 0.000 0.267 340 L C -0.231 176.692 176.870 0.088 0.000 1.009 340 L CA -0.483 54.398 54.840 0.068 0.000 0.819 340 L CB 1.836 43.949 42.059 0.091 0.000 1.323 340 L HN 0.413 nan 8.230 nan 0.000 0.425 341 E N 3.585 123.835 120.200 0.084 0.000 2.731 341 E HA 0.486 4.830 4.350 -0.011 0.000 0.220 341 E C -1.318 175.344 176.600 0.103 0.000 1.087 341 E CA -0.121 56.345 56.400 0.111 0.000 1.020 341 E CB 0.678 30.466 29.700 0.148 0.000 1.339 341 E HN 0.347 nan 8.360 nan 0.000 0.444 342 L N 0.441 121.713 121.223 0.081 0.000 2.431 342 L HA 0.297 4.630 4.340 -0.011 0.000 0.266 342 L C 1.316 178.222 176.870 0.059 0.000 0.978 342 L CA -0.615 54.260 54.840 0.058 0.000 0.822 342 L CB 2.074 44.148 42.059 0.025 0.000 1.310 342 L HN 0.161 nan 8.230 nan 0.000 0.409 343 T N 1.340 115.926 114.554 0.055 0.000 2.624 343 T HA -0.111 4.232 4.350 -0.011 0.000 0.268 343 T C -1.081 173.635 174.700 0.027 0.000 1.041 343 T CA 1.935 64.060 62.100 0.041 0.000 1.159 343 T CB -0.657 68.233 68.868 0.038 0.000 0.863 343 T HN 0.498 nan 8.240 nan 0.000 0.434 344 P HA 0.057 nan 4.420 nan 0.000 0.223 344 P C 1.529 178.820 177.300 -0.015 0.000 1.151 344 P CA 0.386 63.486 63.100 0.001 0.000 0.787 344 P CB -0.157 31.540 31.700 -0.005 0.000 0.788 345 V N 0.514 120.425 119.914 -0.006 0.000 2.270 345 V HA -0.235 3.878 4.120 -0.011 0.000 0.245 345 V C 2.523 178.626 176.094 0.014 0.000 1.043 345 V CA 2.263 64.552 62.300 -0.018 0.000 1.014 345 V CB -1.673 30.179 31.823 0.048 0.000 0.645 345 V HN 0.096 nan 8.190 nan 0.000 0.447 346 A N -0.079 122.771 122.820 0.050 0.000 1.917 346 A HA -0.227 4.086 4.320 -0.011 0.000 0.219 346 A C 2.175 179.776 177.584 0.028 0.000 1.182 346 A CA 2.201 54.272 52.037 0.056 0.000 0.633 346 A CB -0.616 18.417 19.000 0.054 0.000 0.819 346 A HN 0.523 nan 8.150 nan 0.000 0.448 347 I N -1.049 119.528 120.570 0.013 0.000 2.179 347 I HA -0.289 3.874 4.170 -0.011 0.000 0.242 347 I C 2.792 178.906 176.117 -0.006 0.000 1.088 347 I CA 1.861 63.164 61.300 0.005 0.000 1.357 347 I CB -0.336 37.667 38.000 0.006 0.000 1.051 347 I HN 0.471 nan 8.210 nan 0.000 0.409 348 Q N 1.286 121.069 119.800 -0.028 0.000 2.020 348 Q HA -0.203 4.130 4.340 -0.011 0.000 0.202 348 Q C 2.211 178.182 176.000 -0.048 0.000 0.982 348 Q CA 2.402 58.174 55.803 -0.053 0.000 0.838 348 Q CB -0.331 28.347 28.738 -0.100 0.000 0.899 348 Q HN 0.471 nan 8.270 nan 0.000 0.423 349 A N 0.033 122.828 122.820 -0.041 0.000 1.873 349 A HA -0.153 4.160 4.320 -0.011 0.000 0.218 349 A C 2.339 179.935 177.584 0.020 0.000 1.193 349 A CA 1.965 54.006 52.037 0.006 0.000 0.629 349 A CB -1.668 17.389 19.000 0.095 0.000 0.826 349 A HN 0.604 nan 8.150 nan 0.000 0.447 350 G N -0.964 107.850 108.800 0.024 0.000 2.418 350 G HA2 -0.252 3.701 3.960 -0.011 0.000 0.217 350 G HA3 -0.252 3.701 3.960 -0.011 0.000 0.217 350 G C 1.753 176.665 174.900 0.019 0.000 1.158 350 G CA 1.093 46.207 45.100 0.023 0.000 0.771 350 G HN 0.581 nan 8.290 nan 0.000 0.545 351 R N -0.059 120.452 120.500 0.017 0.000 2.070 351 R HA 0.073 4.406 4.340 -0.011 0.000 0.233 351 R C 2.581 178.898 176.300 0.029 0.000 1.137 351 R CA 1.125 57.243 56.100 0.030 0.000 0.945 351 R CB -0.411 29.901 30.300 0.019 0.000 0.845 351 R HN 0.378 nan 8.270 nan 0.000 0.430 352 L N 0.952 122.176 121.223 0.002 0.000 2.191 352 L HA -0.177 4.157 4.340 -0.011 0.000 0.212 352 L C 2.466 179.317 176.870 -0.032 0.000 1.103 352 L CA 0.415 55.249 54.840 -0.009 0.000 0.769 352 L CB -0.391 41.653 42.059 -0.025 0.000 0.908 352 L HN 0.293 nan 8.230 nan 0.000 0.438 353 L N 0.314 121.512 121.223 -0.042 0.000 2.027 353 L HA -0.126 4.207 4.340 -0.011 0.000 0.206 353 L C 2.659 179.429 176.870 -0.166 0.000 1.074 353 L CA 2.033 56.804 54.840 -0.115 0.000 0.745 353 L CB -0.694 41.297 42.059 -0.113 0.000 0.898 353 L HN 0.121 nan 8.230 nan 0.000 0.433 354 A N -1.170 121.614 122.820 -0.059 0.000 1.940 354 A HA -0.222 4.092 4.320 -0.011 0.000 0.219 354 A C 2.170 179.751 177.584 -0.005 0.000 1.176 354 A CA 1.603 53.657 52.037 0.028 0.000 0.631 354 A CB -0.548 18.573 19.000 0.202 0.000 0.814 354 A HN 0.613 nan 8.150 nan 0.000 0.446 355 Q N -0.325 119.486 119.800 0.018 0.000 2.050 355 Q HA -0.140 4.193 4.340 -0.011 0.000 0.202 355 Q C 2.262 178.170 176.000 -0.152 0.000 0.980 355 Q CA 1.627 57.425 55.803 -0.008 0.000 0.840 355 Q CB -0.397 28.367 28.738 0.045 0.000 0.898 355 Q HN 0.711 nan 8.270 nan 0.000 0.424 356 R N 0.008 120.413 120.500 -0.159 0.000 2.073 356 R HA -0.043 4.290 4.340 -0.011 0.000 0.234 356 R C 2.508 178.633 176.300 -0.292 0.000 1.134 356 R CA 0.970 56.962 56.100 -0.181 0.000 0.952 356 R CB -0.264 29.952 30.300 -0.141 0.000 0.850 356 R HN 0.205 nan 8.270 nan 0.000 0.433 357 L N -1.204 119.739 121.223 -0.467 0.000 2.056 357 L HA -0.155 4.178 4.340 -0.011 0.000 0.207 357 L C 1.364 177.754 176.870 -0.799 0.000 1.078 357 L CA 1.340 55.727 54.840 -0.755 0.000 0.749 357 L CB -0.143 41.181 42.059 -1.226 0.000 0.901 357 L HN 0.257 nan 8.230 nan 0.000 0.433 358 Y N -2.019 118.043 120.300 -0.396 0.000 2.471 358 Y HA 0.298 4.841 4.550 -0.011 0.000 0.249 358 Y C 1.914 177.155 175.900 -1.098 0.000 1.116 358 Y CA -0.000 57.721 58.100 -0.631 0.000 1.240 358 Y CB 0.079 38.180 38.460 -0.599 0.000 1.251 358 Y HN -0.051 nan 8.280 nan 0.000 0.527 359 G N -0.831 107.477 108.800 -0.820 0.000 3.192 359 G HA2 0.366 4.320 3.960 -0.011 0.000 0.239 359 G HA3 0.366 4.320 3.960 -0.011 0.000 0.239 359 G C 1.260 176.048 174.900 -0.187 0.000 1.084 359 G CA 0.059 44.805 45.100 -0.590 0.000 0.784 359 G HN 0.416 nan 8.290 nan 0.000 0.540 360 G N 0.213 108.903 108.800 -0.182 0.000 2.283 360 G HA2 -0.238 3.715 3.960 -0.011 0.000 0.280 360 G HA3 -0.238 3.715 3.960 -0.011 0.000 0.280 360 G C 0.447 175.312 174.900 -0.059 0.000 1.029 360 G CA 0.721 45.765 45.100 -0.094 0.000 0.840 360 G HN 0.924 nan 8.290 nan 0.000 0.505 361 S N -1.238 114.421 115.700 -0.068 0.000 2.632 361 S HA 0.690 5.153 4.470 -0.011 0.000 0.271 361 S C 1.547 176.124 174.600 -0.038 0.000 1.260 361 S CA 0.775 58.954 58.200 -0.035 0.000 1.010 361 S CB 1.069 64.257 63.200 -0.020 0.000 0.965 361 S HN 1.056 nan 8.310 nan 0.000 0.534 362 T N -0.124 114.417 114.554 -0.022 0.000 3.040 362 T HA 0.254 4.597 4.350 -0.011 0.000 0.266 362 T C 0.025 174.718 174.700 -0.012 0.000 1.005 362 T CA -0.212 61.877 62.100 -0.017 0.000 0.906 362 T CB -0.253 68.609 68.868 -0.010 0.000 1.082 362 T HN 0.315 nan 8.240 nan 0.000 0.531 363 V N 2.788 122.694 119.914 -0.013 0.000 2.450 363 V HA 0.237 4.350 4.120 -0.011 0.000 0.281 363 V C 0.457 176.544 176.094 -0.013 0.000 1.019 363 V CA -0.269 62.023 62.300 -0.012 0.000 1.062 363 V CB -0.153 31.661 31.823 -0.014 0.000 0.979 363 V HN 0.381 nan 8.190 nan 0.000 0.477 364 K N 3.009 123.406 120.400 -0.004 0.000 2.098 364 K HA 0.431 4.744 4.320 -0.011 0.000 0.244 364 K C -0.101 176.487 176.600 -0.021 0.000 1.014 364 K CA -0.495 55.797 56.287 0.008 0.000 0.917 364 K CB 1.036 33.556 32.500 0.034 0.000 1.072 364 K HN 0.744 nan 8.250 nan 0.000 0.477 365 C N 1.853 121.137 119.300 -0.026 0.000 2.325 365 C HA 0.198 4.651 4.460 -0.011 0.000 0.347 365 C C -0.415 174.439 174.990 -0.227 0.000 1.263 365 C CA -0.584 58.331 59.018 -0.171 0.000 1.806 365 C CB -0.526 27.066 27.740 -0.247 0.000 2.405 365 C HN 0.634 nan 8.230 nan 0.000 0.537 366 D N 3.905 124.167 120.400 -0.229 0.000 2.339 366 D HA 0.191 4.825 4.640 -0.011 0.000 0.241 366 D C -0.040 176.129 176.300 -0.218 0.000 1.183 366 D CA 0.010 53.932 54.000 -0.131 0.000 0.859 366 D CB 0.390 41.144 40.800 -0.076 0.000 1.067 366 D HN 0.716 nan 8.370 nan 0.000 0.484 367 Y N 1.224 121.519 120.300 -0.008 0.000 2.466 367 Y HA 0.125 4.668 4.550 -0.011 0.000 0.272 367 Y C 0.312 176.202 175.900 -0.016 0.000 1.169 367 Y CA -0.416 57.677 58.100 -0.012 0.000 1.285 367 Y CB 0.440 38.895 38.460 -0.008 0.000 1.078 367 Y HN 0.203 nan 8.280 nan 0.000 0.523 368 D N 0.658 121.114 120.400 0.095 0.000 2.255 368 D HA 0.080 4.713 4.640 -0.011 0.000 0.249 368 D C 0.082 176.393 176.300 0.019 0.000 1.078 368 D CA -0.024 54.009 54.000 0.056 0.000 0.896 368 D CB 0.404 41.233 40.800 0.047 0.000 1.194 368 D HN 0.105 nan 8.370 nan 0.000 0.429 369 N N 0.233 118.942 118.700 0.014 0.000 2.725 369 N HA -0.155 4.578 4.740 -0.011 0.000 0.251 369 N C -0.823 174.667 175.510 -0.033 0.000 1.031 369 N CA 0.287 53.331 53.050 -0.010 0.000 0.720 369 N CB -1.244 37.235 38.487 -0.013 0.000 0.930 369 N HN 0.145 nan 8.380 nan 0.000 0.543 370 V N 1.853 121.751 119.914 -0.027 0.000 2.432 370 V HA 0.249 4.362 4.120 -0.011 0.000 0.271 370 V C -1.278 174.783 176.094 -0.055 0.000 1.046 370 V CA -1.018 61.258 62.300 -0.040 0.000 0.945 370 V CB 1.198 33.010 31.823 -0.019 0.000 0.992 370 V HN 0.127 nan 8.190 nan 0.000 0.471 371 P HA 0.277 nan 4.420 nan 0.000 0.275 371 P C -0.363 176.893 177.300 -0.073 0.000 1.227 371 P CA 0.053 63.106 63.100 -0.078 0.000 0.781 371 P CB 1.181 32.828 31.700 -0.088 0.000 0.906 372 T N -0.817 113.683 114.554 -0.090 0.000 2.901 372 T HA 0.655 4.998 4.350 -0.011 0.000 0.293 372 T C -0.816 173.782 174.700 -0.170 0.000 1.084 372 T CA -0.513 61.530 62.100 -0.095 0.000 1.008 372 T CB 1.436 70.268 68.868 -0.059 0.000 1.170 372 T HN 0.287 nan 8.240 nan 0.000 0.509 373 T N 1.557 115.972 114.554 -0.231 0.000 2.921 373 T HA 0.553 4.896 4.350 -0.011 0.000 0.297 373 T C -0.856 173.509 174.700 -0.557 0.000 1.013 373 T CA -0.586 61.246 62.100 -0.448 0.000 0.990 373 T CB 1.592 70.102 68.868 -0.596 0.000 1.023 373 T HN 0.682 nan 8.240 nan 0.000 0.447 374 V N 3.768 123.393 119.914 -0.481 0.000 2.350 374 V HA 0.340 4.453 4.120 -0.011 0.000 0.276 374 V C -0.319 175.541 176.094 -0.390 0.000 1.028 374 V CA -0.576 61.542 62.300 -0.303 0.000 0.860 374 V CB 0.356 32.099 31.823 -0.134 0.000 0.990 374 V HN 0.897 nan 8.190 nan 0.000 0.453 375 F N 3.165 123.096 119.950 -0.031 0.000 2.833 375 F HA 0.153 4.675 4.527 -0.009 0.000 0.327 375 F C 1.615 177.252 175.800 -0.272 0.000 1.184 375 F CA -0.483 57.367 58.000 -0.251 0.000 1.328 375 F CB -0.540 38.223 39.000 -0.396 0.000 1.440 375 F HN 0.547 nan 8.300 nan 0.000 0.569 376 T N -2.444 112.130 114.554 0.034 0.000 2.813 376 T HA 0.102 4.445 4.350 -0.011 0.000 0.297 376 T C -1.519 173.296 174.700 0.190 0.000 1.036 376 T CA -1.570 60.602 62.100 0.120 0.000 1.044 376 T CB 0.926 69.866 68.868 0.120 0.000 0.993 376 T HN -0.048 nan 8.240 nan 0.000 0.535 377 P HA -0.051 nan 4.420 nan 0.000 0.216 377 P C 0.402 177.858 177.300 0.261 0.000 1.157 377 P CA 0.628 63.932 63.100 0.339 0.000 0.880 377 P CB -0.049 31.833 31.700 0.304 0.000 0.791 378 L N 0.463 121.728 121.223 0.070 0.000 2.261 378 L HA 0.184 4.518 4.340 -0.011 0.000 0.289 378 L C 0.177 177.100 176.870 0.088 0.000 1.059 378 L CA -0.450 54.362 54.840 -0.047 0.000 0.816 378 L CB -0.170 41.575 42.059 -0.522 0.000 1.191 378 L HN -0.096 nan 8.230 nan 0.000 0.431 379 E N 3.531 123.837 120.200 0.177 0.000 2.404 379 E HA 0.079 4.423 4.350 -0.011 0.000 0.261 379 E C -1.443 175.262 176.600 0.175 0.000 1.074 379 E CA 0.073 56.554 56.400 0.134 0.000 0.917 379 E CB 0.753 30.547 29.700 0.157 0.000 0.965 379 E HN 0.485 nan 8.360 nan 0.000 0.433 380 Y N 0.505 120.767 120.300 -0.063 0.000 2.329 380 Y HA 0.481 5.024 4.550 -0.011 0.000 0.328 380 Y C -0.573 175.313 175.900 -0.023 0.000 0.992 380 Y CA -1.082 57.014 58.100 -0.006 0.000 1.151 380 Y CB 1.305 39.752 38.460 -0.021 0.000 1.150 380 Y HN 0.484 nan 8.280 nan 0.000 0.450 381 G N 4.013 112.737 108.800 -0.126 0.000 2.415 381 G HA2 0.619 4.572 3.960 -0.011 0.000 0.327 381 G HA3 0.619 4.572 3.960 -0.011 0.000 0.327 381 G C -1.075 173.668 174.900 -0.262 0.000 1.182 381 G CA -0.327 44.644 45.100 -0.214 0.000 0.924 381 G HN 1.171 nan 8.290 nan 0.000 0.470 382 C N -0.642 118.485 119.300 -0.288 0.000 3.318 382 C HA 0.892 5.346 4.460 -0.011 0.000 0.322 382 C C -0.726 174.201 174.990 -0.105 0.000 1.398 382 C CA -1.340 57.568 59.018 -0.183 0.000 1.339 382 C CB 1.295 28.867 27.740 -0.280 0.000 1.668 382 C HN 1.193 nan 8.230 nan 0.000 0.462 383 C N 1.388 120.623 119.300 -0.108 0.000 3.199 383 C HA 0.808 5.262 4.460 -0.011 0.000 0.392 383 C C 0.538 175.493 174.990 -0.058 0.000 1.050 383 C CA 1.929 60.902 59.018 -0.076 0.000 1.222 383 C CB 0.761 28.443 27.740 -0.096 0.000 1.595 383 C HN 3.137 nan 8.230 nan 0.000 0.560 384 G N 3.950 112.735 108.800 -0.025 0.000 2.584 384 G HA2 -0.097 3.856 3.960 -0.011 0.000 0.229 384 G HA3 -0.097 3.856 3.960 -0.011 0.000 0.229 384 G C -0.887 174.051 174.900 0.064 0.000 1.320 384 G CA -0.196 44.922 45.100 0.028 0.000 0.891 384 G HN 1.182 nan 8.290 nan 0.000 0.573 385 L N 1.232 122.534 121.223 0.132 0.000 2.395 385 L HA 0.505 4.839 4.340 -0.011 0.000 0.269 385 L C 1.618 178.667 176.870 0.299 0.000 1.133 385 L CA -0.031 54.913 54.840 0.173 0.000 0.812 385 L CB 1.329 43.498 42.059 0.183 0.000 1.125 385 L HN 0.987 nan 8.230 nan 0.000 0.452 386 S N 0.378 116.243 115.700 0.275 0.000 2.589 386 S HA 0.020 4.483 4.470 -0.011 0.000 0.265 386 S C 0.902 175.599 174.600 0.161 0.000 1.342 386 S CA -0.392 57.974 58.200 0.277 0.000 1.005 386 S CB 1.155 64.468 63.200 0.188 0.000 0.909 386 S HN 0.776 nan 8.310 nan 0.000 0.555 387 E N 1.153 121.386 120.200 0.054 0.000 2.058 387 E HA -0.247 4.096 4.350 -0.011 0.000 0.194 387 E C 2.064 178.698 176.600 0.057 0.000 0.997 387 E CA 1.679 58.106 56.400 0.046 0.000 0.801 387 E CB -0.220 29.472 29.700 -0.014 0.000 0.746 387 E HN 0.855 nan 8.360 nan 0.000 0.450 388 E N 0.552 120.777 120.200 0.043 0.000 2.085 388 E HA -0.236 4.107 4.350 -0.011 0.000 0.194 388 E C 1.873 178.500 176.600 0.046 0.000 0.994 388 E CA 0.956 57.379 56.400 0.038 0.000 0.801 388 E CB -0.265 29.453 29.700 0.030 0.000 0.743 388 E HN 0.075 nan 8.360 nan 0.000 0.453 389 K N 0.976 121.412 120.400 0.059 0.000 2.148 389 K HA 0.095 4.408 4.320 -0.011 0.000 0.204 389 K C 2.134 178.768 176.600 0.058 0.000 1.050 389 K CA 1.280 57.595 56.287 0.046 0.000 0.942 389 K CB -0.620 31.910 32.500 0.050 0.000 0.724 389 K HN 0.272 nan 8.250 nan 0.000 0.446 390 A N 0.612 123.506 122.820 0.123 0.000 1.930 390 A HA -0.082 4.231 4.320 -0.011 0.000 0.217 390 A C 2.425 180.131 177.584 0.204 0.000 1.175 390 A CA 1.291 53.464 52.037 0.226 0.000 0.627 390 A CB -0.473 18.681 19.000 0.256 0.000 0.815 390 A HN 0.044 nan 8.150 nan 0.000 0.443 391 V N -0.094 119.890 119.914 0.117 0.000 2.307 391 V HA -0.243 3.870 4.120 -0.011 0.000 0.245 391 V C 2.492 178.614 176.094 0.047 0.000 1.045 391 V CA 2.194 64.545 62.300 0.084 0.000 1.024 391 V CB -0.653 31.200 31.823 0.050 0.000 0.651 391 V HN 0.695 nan 8.190 nan 0.000 0.449 392 E N 0.162 120.373 120.200 0.017 0.000 2.058 392 E HA -0.301 4.042 4.350 -0.011 0.000 0.194 392 E C 2.314 178.872 176.600 -0.070 0.000 0.997 392 E CA 1.798 58.187 56.400 -0.018 0.000 0.801 392 E CB -0.038 29.649 29.700 -0.021 0.000 0.746 392 E HN 0.556 nan 8.360 nan 0.000 0.450 393 K N -0.823 119.494 120.400 -0.138 0.000 2.103 393 K HA -0.080 4.233 4.320 -0.011 0.000 0.204 393 K C 1.340 177.661 176.600 -0.465 0.000 1.052 393 K CA 1.192 57.254 56.287 -0.374 0.000 0.945 393 K CB 0.046 32.188 32.500 -0.598 0.000 0.722 393 K HN 0.081 nan 8.250 nan 0.000 0.443 394 F N -0.025 119.935 119.950 0.018 0.000 2.706 394 F HA 0.325 4.845 4.527 -0.011 0.000 0.308 394 F C 0.388 176.195 175.800 0.013 0.000 1.095 394 F CA 0.054 58.064 58.000 0.017 0.000 1.244 394 F CB 1.566 40.579 39.000 0.022 0.000 1.063 394 F HN 0.157 nan 8.300 nan 0.000 0.582 395 G N 1.554 110.438 108.800 0.139 0.000 3.019 395 G HA2 -0.206 3.747 3.960 -0.011 0.000 0.686 395 G HA3 -0.206 3.747 3.960 -0.011 0.000 0.686 395 G C 0.448 175.399 174.900 0.085 0.000 1.056 395 G CA -0.219 44.935 45.100 0.089 0.000 0.774 395 G HN 0.159 nan 8.290 nan 0.000 0.583 396 E N 0.717 120.949 120.200 0.052 0.000 2.065 396 E HA -0.237 4.106 4.350 -0.011 0.000 0.201 396 E C 2.136 178.753 176.600 0.028 0.000 1.016 396 E CA 1.886 58.307 56.400 0.036 0.000 0.818 396 E CB 0.062 29.774 29.700 0.019 0.000 0.749 396 E HN 0.809 nan 8.360 nan 0.000 0.453 397 E N -0.075 120.140 120.200 0.025 0.000 2.502 397 E HA -0.080 4.263 4.350 -0.011 0.000 0.194 397 E C 0.449 177.059 176.600 0.017 0.000 1.062 397 E CA 0.219 56.627 56.400 0.013 0.000 0.867 397 E CB -0.069 29.636 29.700 0.008 0.000 0.888 397 E HN 0.114 nan 8.360 nan 0.000 0.510 398 N N 0.529 119.251 118.700 0.036 0.000 2.236 398 N HA 0.127 4.860 4.740 -0.011 0.000 0.196 398 N C -0.254 175.266 175.510 0.017 0.000 1.114 398 N CA -0.017 53.053 53.050 0.032 0.000 0.859 398 N CB 0.647 39.174 38.487 0.067 0.000 0.982 398 N HN 0.166 nan 8.380 nan 0.000 0.493 399 I N 0.926 121.512 120.570 0.026 0.000 2.412 399 I HA 0.279 4.442 4.170 -0.011 0.000 0.296 399 I C 0.070 176.177 176.117 -0.015 0.000 0.987 399 I CA -0.861 60.450 61.300 0.019 0.000 1.180 399 I CB 1.569 39.601 38.000 0.053 0.000 1.340 399 I HN -0.104 nan 8.210 nan 0.000 0.455 400 E N 4.799 124.989 120.200 -0.017 0.000 2.199 400 E HA 0.532 4.875 4.350 -0.011 0.000 0.265 400 E C -1.537 175.020 176.600 -0.072 0.000 0.882 400 E CA -0.443 55.905 56.400 -0.086 0.000 0.759 400 E CB 1.720 31.380 29.700 -0.066 0.000 1.148 400 E HN 0.277 nan 8.360 nan 0.000 0.412 401 V N 5.746 125.549 119.914 -0.186 0.000 2.334 401 V HA 0.333 4.446 4.120 -0.011 0.000 0.281 401 V C -0.934 175.002 176.094 -0.263 0.000 1.016 401 V CA -0.672 61.544 62.300 -0.140 0.000 0.832 401 V CB 0.253 31.974 31.823 -0.170 0.000 0.999 401 V HN 0.620 nan 8.190 nan 0.000 0.439 402 Y N 4.903 125.157 120.300 -0.076 0.000 2.323 402 Y HA 0.641 5.185 4.550 -0.011 0.000 0.331 402 Y C 0.667 176.553 175.900 -0.023 0.000 1.092 402 Y CA -0.440 57.634 58.100 -0.043 0.000 1.150 402 Y CB 0.977 39.429 38.460 -0.014 0.000 1.200 402 Y HN 0.834 nan 8.280 nan 0.000 0.472 403 H N -1.186 117.862 119.070 -0.037 0.000 2.990 403 H HA 0.850 5.399 4.556 -0.011 0.000 0.336 403 H C -1.486 173.707 175.328 -0.225 0.000 1.306 403 H CA -1.218 54.690 56.048 -0.232 0.000 1.118 403 H CB 2.183 31.797 29.762 -0.247 0.000 1.856 403 H HN 0.522 nan 8.280 nan 0.000 0.538 404 S N 0.681 116.119 115.700 -0.437 0.000 2.558 404 S HA 0.365 4.828 4.470 -0.011 0.000 0.277 404 S C -1.742 172.676 174.600 -0.304 0.000 1.143 404 S CA -0.807 57.198 58.200 -0.325 0.000 0.865 404 S CB 0.887 64.001 63.200 -0.144 0.000 1.102 404 S HN 0.469 nan 8.310 nan 0.000 0.454 405 F N 3.312 123.286 119.950 0.041 0.000 2.380 405 F HA 0.686 5.206 4.527 -0.011 0.000 0.325 405 F C 0.328 176.234 175.800 0.178 0.000 1.136 405 F CA -0.108 57.951 58.000 0.098 0.000 1.171 405 F CB 0.915 39.931 39.000 0.025 0.000 1.230 405 F HN 0.594 nan 8.300 nan 0.000 0.554 406 F N -0.377 119.710 119.950 0.227 0.000 2.668 406 F HA 0.533 5.053 4.527 -0.012 0.000 0.309 406 F C -2.060 173.871 175.800 0.218 0.000 1.117 406 F CA -1.697 56.391 58.000 0.148 0.000 0.951 406 F CB 1.023 40.035 39.000 0.021 0.000 1.323 406 F HN 0.380 nan 8.300 nan 0.000 0.451 407 W N 4.600 125.952 121.300 0.086 0.000 2.463 407 W HA 0.659 5.312 4.660 -0.011 0.000 0.316 407 W C -2.939 173.543 176.519 -0.062 0.000 1.004 407 W CA -3.371 53.948 57.345 -0.043 0.000 1.309 407 W CB 1.200 30.690 29.460 0.050 0.000 1.288 407 W HN 0.362 nan 8.180 nan 0.000 0.423 408 P HA -0.101 nan 4.420 nan 0.000 0.264 408 P C 1.073 178.111 177.300 -0.437 0.000 1.193 408 P CA 0.029 62.877 63.100 -0.419 0.000 0.763 408 P CB 0.716 31.782 31.700 -1.057 0.000 0.810 409 L N 4.482 125.552 121.223 -0.255 0.000 2.043 409 L HA -0.248 4.085 4.340 -0.011 0.000 0.212 409 L C 1.675 178.449 176.870 -0.159 0.000 1.075 409 L CA 2.060 56.756 54.840 -0.240 0.000 0.752 409 L CB -0.987 40.989 42.059 -0.138 0.000 0.891 409 L HN 0.286 nan 8.230 nan 0.000 0.432 410 E N -1.132 119.043 120.200 -0.041 0.000 2.333 410 E HA -0.237 4.107 4.350 -0.011 0.000 0.200 410 E C 1.556 178.409 176.600 0.422 0.000 1.010 410 E CA 1.440 57.960 56.400 0.200 0.000 0.841 410 E CB -0.344 29.478 29.700 0.204 0.000 0.757 410 E HN 0.629 nan 8.360 nan 0.000 0.508 411 W N -0.118 121.134 121.300 -0.079 0.000 3.077 411 W HA 0.153 4.806 4.660 -0.011 0.000 0.266 411 W C 2.005 178.427 176.519 -0.161 0.000 1.300 411 W CA 0.871 58.210 57.345 -0.010 0.000 1.586 411 W CB -1.060 28.499 29.460 0.165 0.000 1.103 411 W HN 0.146 nan 8.180 nan 0.000 0.652 412 T N -2.614 111.728 114.554 -0.353 0.000 2.821 412 T HA -0.136 4.208 4.350 -0.011 0.000 0.267 412 T C 1.817 176.435 174.700 -0.137 0.000 1.046 412 T CA 1.573 63.339 62.100 -0.557 0.000 1.139 412 T CB -0.753 67.649 68.868 -0.776 0.000 0.871 412 T HN -0.093 nan 8.240 nan 0.000 0.454 413 V N 2.708 122.535 119.914 -0.144 0.000 2.407 413 V HA 0.035 4.148 4.120 -0.011 0.000 0.245 413 V C -0.315 175.681 176.094 -0.163 0.000 1.041 413 V CA 1.258 63.403 62.300 -0.259 0.000 1.040 413 V CB -1.138 30.263 31.823 -0.703 0.000 0.671 413 V HN 0.392 nan 8.190 nan 0.000 0.455 414 P HA -0.072 nan 4.420 nan 0.000 0.222 414 P C 0.703 178.066 177.300 0.104 0.000 1.147 414 P CA 1.346 64.486 63.100 0.067 0.000 0.790 414 P CB -0.032 31.761 31.700 0.156 0.000 0.780 415 S N -0.864 114.940 115.700 0.174 0.000 3.968 415 S HA -0.145 4.318 4.470 -0.011 0.000 0.373 415 S C -0.078 174.702 174.600 0.300 0.000 0.974 415 S CA 0.281 58.646 58.200 0.274 0.000 1.124 415 S CB -1.731 61.564 63.200 0.158 0.000 0.862 415 S HN 0.470 nan 8.310 nan 0.000 0.492 416 R N 0.231 120.975 120.500 0.407 0.000 2.698 416 R HA 0.719 5.053 4.340 -0.011 0.000 0.275 416 R C -0.603 175.937 176.300 0.400 0.000 1.001 416 R CA -0.478 55.782 56.100 0.267 0.000 0.896 416 R CB 0.647 31.004 30.300 0.094 0.000 1.218 416 R HN 0.040 nan 8.270 nan 0.000 0.462 417 D N 0.222 120.741 120.400 0.198 0.000 2.746 417 D HA -0.170 4.463 4.640 -0.011 0.000 0.236 417 D C -0.712 175.684 176.300 0.159 0.000 1.129 417 D CA 0.866 55.000 54.000 0.223 0.000 0.691 417 D CB -0.706 40.222 40.800 0.214 0.000 1.077 417 D HN 0.647 nan 8.370 nan 0.000 0.432 418 N N 1.427 119.895 118.700 -0.387 0.000 2.441 418 N HA -0.033 4.700 4.740 -0.011 0.000 0.251 418 N C 0.714 175.938 175.510 -0.477 0.000 1.242 418 N CA 0.425 52.873 53.050 -1.005 0.000 0.898 418 N CB 0.261 37.941 38.487 -1.346 0.000 1.100 418 N HN 0.100 nan 8.380 nan 0.000 0.443 419 N N 0.688 119.135 118.700 -0.422 0.000 2.721 419 N HA -0.201 4.532 4.740 -0.011 0.000 0.249 419 N C -0.058 175.196 175.510 -0.427 0.000 1.072 419 N CA 0.566 53.337 53.050 -0.466 0.000 0.710 419 N CB -0.255 37.825 38.487 -0.677 0.000 0.993 419 N HN 0.638 nan 8.380 nan 0.000 0.547 420 K N -0.635 119.714 120.400 -0.085 0.000 2.262 420 K HA 0.177 4.490 4.320 -0.011 0.000 0.200 420 K C 0.918 177.608 176.600 0.149 0.000 1.058 420 K CA 0.334 56.670 56.287 0.083 0.000 0.974 420 K CB -0.037 32.614 32.500 0.252 0.000 0.910 420 K HN 0.218 nan 8.250 nan 0.000 0.484 421 C N 2.324 121.594 119.300 -0.050 0.000 2.662 421 C HA 0.227 4.680 4.460 -0.011 0.000 0.420 421 C C 0.245 175.116 174.990 -0.199 0.000 1.314 421 C CA -0.379 58.390 59.018 -0.415 0.000 1.963 421 C CB -1.337 25.549 27.740 -1.423 0.000 2.686 421 C HN 0.385 nan 8.230 nan 0.000 0.609 422 Y N 1.045 121.261 120.300 -0.141 0.000 2.513 422 Y HA 0.628 5.171 4.550 -0.011 0.000 0.340 422 Y C -0.492 175.492 175.900 0.140 0.000 1.055 422 Y CA -0.551 57.523 58.100 -0.044 0.000 1.020 422 Y CB 1.095 39.447 38.460 -0.180 0.000 1.301 422 Y HN 0.849 nan 8.280 nan 0.000 0.453 423 A N 5.298 127.762 122.820 -0.592 0.000 2.414 423 A HA 0.846 5.160 4.320 -0.011 0.000 0.306 423 A C -1.671 175.403 177.584 -0.850 0.000 1.054 423 A CA -0.857 50.788 52.037 -0.654 0.000 0.724 423 A CB 1.389 19.751 19.000 -1.064 0.000 1.267 423 A HN 0.748 nan 8.150 nan 0.000 0.418 424 K N -0.134 120.005 120.400 -0.435 0.000 2.527 424 K HA 0.773 5.086 4.320 -0.011 0.000 0.260 424 K C -1.022 175.599 176.600 0.036 0.000 0.937 424 K CA -0.769 55.399 56.287 -0.198 0.000 0.826 424 K CB 2.080 34.500 32.500 -0.133 0.000 1.359 424 K HN 1.046 nan 8.250 nan 0.000 0.434 425 V N -0.535 119.441 119.914 0.104 0.000 2.715 425 V HA 0.679 4.792 4.120 -0.011 0.000 0.310 425 V C -0.633 175.572 176.094 0.185 0.000 1.054 425 V CA -0.922 61.475 62.300 0.161 0.000 0.928 425 V CB 1.278 33.198 31.823 0.161 0.000 1.007 425 V HN 0.828 nan 8.190 nan 0.000 0.437 426 I N 3.204 123.885 120.570 0.186 0.000 2.362 426 I HA 0.551 4.714 4.170 -0.011 0.000 0.289 426 I C -0.409 175.782 176.117 0.123 0.000 0.994 426 I CA -0.024 61.370 61.300 0.157 0.000 1.158 426 I CB 1.428 39.535 38.000 0.178 0.000 1.315 426 I HN 0.693 nan 8.210 nan 0.000 0.451 427 C N 4.517 123.884 119.300 0.112 0.000 2.493 427 C HA 0.344 4.798 4.460 -0.011 0.000 0.326 427 C C 0.343 175.316 174.990 -0.028 0.000 1.200 427 C CA -0.890 58.164 59.018 0.061 0.000 1.739 427 C CB 1.237 29.064 27.740 0.145 0.000 2.300 427 C HN 0.744 nan 8.230 nan 0.000 0.500 428 N N 1.913 120.533 118.700 -0.132 0.000 2.462 428 N HA 0.267 5.000 4.740 -0.011 0.000 0.242 428 N C 0.712 176.135 175.510 -0.146 0.000 1.010 428 N CA -0.495 52.396 53.050 -0.265 0.000 0.939 428 N CB 0.537 38.667 38.487 -0.595 0.000 1.127 428 N HN 0.661 nan 8.380 nan 0.000 0.509 429 L N 2.976 124.150 121.223 -0.082 0.000 2.265 429 L HA -0.090 4.244 4.340 -0.011 0.000 0.215 429 L C 2.007 178.853 176.870 -0.040 0.000 1.117 429 L CA 0.782 55.601 54.840 -0.035 0.000 0.782 429 L CB -0.136 41.916 42.059 -0.011 0.000 0.914 429 L HN 0.521 nan 8.230 nan 0.000 0.441 430 K N -0.579 119.783 120.400 -0.064 0.000 2.525 430 K HA -0.028 4.286 4.320 -0.011 0.000 0.192 430 K C 0.148 176.718 176.600 -0.050 0.000 1.029 430 K CA 0.568 56.831 56.287 -0.040 0.000 1.029 430 K CB -0.010 32.484 32.500 -0.011 0.000 0.814 430 K HN 0.122 nan 8.250 nan 0.000 0.503 431 D N 0.594 120.945 120.400 -0.082 0.000 2.952 431 D HA 0.090 4.723 4.640 -0.011 0.000 0.373 431 D C -0.763 175.504 176.300 -0.056 0.000 1.360 431 D CA -0.189 53.767 54.000 -0.074 0.000 0.788 431 D CB -0.339 40.387 40.800 -0.123 0.000 1.192 431 D HN -0.040 nan 8.370 nan 0.000 0.462 432 N N 1.721 120.399 118.700 -0.035 0.000 2.725 432 N HA -0.231 4.502 4.740 -0.011 0.000 0.249 432 N C -0.731 174.765 175.510 -0.023 0.000 1.103 432 N CA 1.152 54.188 53.050 -0.022 0.000 0.707 432 N CB -1.136 37.339 38.487 -0.019 0.000 1.043 432 N HN 0.620 nan 8.380 nan 0.000 0.553 433 E N -1.970 118.214 120.200 -0.027 0.000 2.297 433 E HA -0.282 4.061 4.350 -0.011 0.000 0.228 433 E C 0.138 176.719 176.600 -0.030 0.000 1.213 433 E CA 0.582 56.973 56.400 -0.014 0.000 0.712 433 E CB -0.708 29.008 29.700 0.027 0.000 1.202 433 E HN 0.384 nan 8.360 nan 0.000 0.376 434 R N 0.431 120.894 120.500 -0.061 0.000 2.538 434 R HA 0.063 4.396 4.340 -0.011 0.000 0.282 434 R C -0.376 175.901 176.300 -0.039 0.000 1.009 434 R CA 0.200 56.266 56.100 -0.056 0.000 1.063 434 R CB 0.630 30.878 30.300 -0.088 0.000 0.945 434 R HN 0.065 nan 8.270 nan 0.000 0.414 435 V N 7.233 127.146 119.914 -0.002 0.000 2.415 435 V HA 0.023 4.137 4.120 -0.011 0.000 0.267 435 V C 1.035 177.154 176.094 0.041 0.000 1.042 435 V CA 0.321 62.643 62.300 0.036 0.000 1.000 435 V CB 0.854 32.714 31.823 0.062 0.000 1.015 435 V HN 0.803 nan 8.190 nan 0.000 0.478 436 V N 1.977 121.926 119.914 0.058 0.000 3.528 436 V HA 0.684 4.798 4.120 -0.011 0.000 0.294 436 V C 0.686 176.860 176.094 0.134 0.000 1.404 436 V CA 0.588 62.941 62.300 0.088 0.000 1.065 436 V CB 0.282 32.163 31.823 0.096 0.000 0.904 436 V HN 0.804 nan 8.190 nan 0.000 0.435 437 G N -0.037 108.854 108.800 0.152 0.000 2.759 437 G HA2 0.604 4.557 3.960 -0.011 0.000 0.297 437 G HA3 0.604 4.557 3.960 -0.011 0.000 0.297 437 G C -2.009 173.007 174.900 0.193 0.000 1.434 437 G CA -0.582 44.626 45.100 0.180 0.000 0.980 437 G HN 0.305 nan 8.290 nan 0.000 0.531 438 F N 2.080 121.914 119.950 -0.193 0.000 2.562 438 F HA 0.714 5.234 4.527 -0.012 0.000 0.319 438 F C -1.259 174.309 175.800 -0.387 0.000 1.154 438 F CA -0.730 57.144 58.000 -0.210 0.000 0.931 438 F CB 1.780 40.602 39.000 -0.297 0.000 1.198 438 F HN 0.548 nan 8.300 nan 0.000 0.444 439 H N 4.213 123.067 119.070 -0.359 0.000 2.759 439 H HA 0.697 5.247 4.556 -0.011 0.000 0.354 439 H C -1.415 173.880 175.328 -0.056 0.000 1.074 439 H CA -0.955 55.077 56.048 -0.027 0.000 1.226 439 H CB 2.273 32.166 29.762 0.219 0.000 1.648 439 H HN 0.552 nan 8.280 nan 0.000 0.529 440 V N 4.341 124.412 119.914 0.262 0.000 2.686 440 V HA 0.484 4.597 4.120 -0.011 0.000 0.306 440 V C -1.680 174.682 176.094 0.448 0.000 1.065 440 V CA -0.761 61.734 62.300 0.325 0.000 0.894 440 V CB 1.803 33.840 31.823 0.356 0.000 1.004 440 V HN 0.600 nan 8.190 nan 0.000 0.424 441 L N 6.935 128.395 121.223 0.394 0.000 2.316 441 L HA 1.042 5.376 4.340 -0.011 0.000 0.280 441 L C 0.064 177.089 176.870 0.259 0.000 1.006 441 L CA 1.089 56.117 54.840 0.314 0.000 0.836 441 L CB 1.094 43.287 42.059 0.223 0.000 1.221 441 L HN 1.050 nan 8.230 nan 0.000 0.418 442 G N 4.203 113.158 108.800 0.260 0.000 2.315 442 G HA2 0.306 4.259 3.960 -0.011 0.000 0.294 442 G HA3 0.306 4.259 3.960 -0.011 0.000 0.294 442 G C -3.387 171.678 174.900 0.274 0.000 1.300 442 G CA -0.718 44.524 45.100 0.236 0.000 0.843 442 G HN 0.337 nan 8.290 nan 0.000 0.527 443 P HA 0.181 nan 4.420 nan 0.000 0.271 443 P C -0.216 177.235 177.300 0.252 0.000 1.216 443 P CA 0.139 63.417 63.100 0.296 0.000 0.776 443 P CB 0.411 32.279 31.700 0.279 0.000 0.881 444 N N 0.458 119.315 118.700 0.260 0.000 2.735 444 N HA -0.232 4.502 4.740 -0.011 0.000 0.248 444 N C 1.101 176.740 175.510 0.216 0.000 1.083 444 N CA 0.956 54.145 53.050 0.231 0.000 0.703 444 N CB -1.814 36.780 38.487 0.178 0.000 1.005 444 N HN 0.598 nan 8.380 nan 0.000 0.550 445 A N 0.205 123.153 122.820 0.213 0.000 1.948 445 A HA -0.057 4.257 4.320 -0.011 0.000 0.220 445 A C 2.316 179.981 177.584 0.134 0.000 1.177 445 A CA 2.329 54.475 52.037 0.183 0.000 0.636 445 A CB -0.866 18.216 19.000 0.138 0.000 0.815 445 A HN 0.563 nan 8.150 nan 0.000 0.449 446 G N -0.319 108.545 108.800 0.106 0.000 2.421 446 G HA2 -0.202 3.751 3.960 -0.011 0.000 0.216 446 G HA3 -0.202 3.751 3.960 -0.011 0.000 0.216 446 G C 1.339 176.305 174.900 0.111 0.000 1.171 446 G CA 0.961 46.119 45.100 0.097 0.000 0.775 446 G HN 0.530 nan 8.290 nan 0.000 0.543 447 E N 0.597 120.877 120.200 0.134 0.000 2.085 447 E HA -0.109 4.234 4.350 -0.011 0.000 0.194 447 E C 2.832 179.492 176.600 0.100 0.000 0.994 447 E CA 0.960 57.420 56.400 0.100 0.000 0.801 447 E CB -0.722 29.039 29.700 0.102 0.000 0.743 447 E HN 0.351 nan 8.360 nan 0.000 0.453 448 V N 1.490 121.500 119.914 0.160 0.000 2.295 448 V HA -0.214 3.899 4.120 -0.011 0.000 0.246 448 V C 2.387 178.622 176.094 0.236 0.000 1.049 448 V CA 2.204 64.647 62.300 0.239 0.000 1.024 448 V CB -0.910 31.107 31.823 0.323 0.000 0.648 448 V HN 0.277 nan 8.190 nan 0.000 0.447 449 T N -0.890 113.766 114.554 0.170 0.000 2.857 449 T HA -0.221 4.122 4.350 -0.011 0.000 0.266 449 T C 1.891 176.526 174.700 -0.107 0.000 1.048 449 T CA 1.515 63.642 62.100 0.045 0.000 1.139 449 T CB -0.244 68.677 68.868 0.089 0.000 0.874 449 T HN 0.397 nan 8.240 nan 0.000 0.455 450 Q N 1.488 121.255 119.800 -0.055 0.000 2.029 450 Q HA -0.120 4.213 4.340 -0.011 0.000 0.209 450 Q C 2.424 178.328 176.000 -0.161 0.000 0.999 450 Q CA 2.412 58.161 55.803 -0.091 0.000 0.857 450 Q CB -1.152 27.555 28.738 -0.051 0.000 0.926 450 Q HN 0.516 nan 8.270 nan 0.000 0.415 451 G N -1.373 107.308 108.800 -0.197 0.000 2.422 451 G HA2 -0.231 3.722 3.960 -0.011 0.000 0.218 451 G HA3 -0.231 3.722 3.960 -0.011 0.000 0.218 451 G C 1.087 175.709 174.900 -0.463 0.000 1.146 451 G CA 0.810 45.714 45.100 -0.325 0.000 0.769 451 G HN 0.402 nan 8.290 nan 0.000 0.547 452 F N 1.624 121.289 119.950 -0.475 0.000 2.259 452 F HA 0.159 4.679 4.527 -0.011 0.000 0.298 452 F C 2.957 178.417 175.800 -0.568 0.000 1.088 452 F CA 0.631 58.219 58.000 -0.685 0.000 1.358 452 F CB -0.228 37.895 39.000 -1.461 0.000 1.040 452 F HN 0.230 nan 8.300 nan 0.000 0.505 453 A N 0.252 122.878 122.820 -0.323 0.000 1.908 453 A HA -0.148 4.165 4.320 -0.011 0.000 0.218 453 A C 2.458 179.940 177.584 -0.171 0.000 1.181 453 A CA 1.865 53.768 52.037 -0.223 0.000 0.627 453 A CB -1.309 17.586 19.000 -0.176 0.000 0.818 453 A HN 0.304 nan 8.150 nan 0.000 0.445 454 A N -0.216 122.496 122.820 -0.180 0.000 1.908 454 A HA 0.106 4.419 4.320 -0.011 0.000 0.218 454 A C 2.494 179.993 177.584 -0.141 0.000 1.181 454 A CA 2.257 54.204 52.037 -0.150 0.000 0.627 454 A CB -0.980 17.925 19.000 -0.158 0.000 0.818 454 A HN 1.103 nan 8.150 nan 0.000 0.445 455 A N -0.871 121.845 122.820 -0.174 0.000 1.930 455 A HA 0.048 4.361 4.320 -0.011 0.000 0.217 455 A C 2.028 179.562 177.584 -0.084 0.000 1.175 455 A CA 1.534 53.493 52.037 -0.131 0.000 0.627 455 A CB -0.522 18.392 19.000 -0.143 0.000 0.815 455 A HN 0.398 nan 8.150 nan 0.000 0.443 456 L N 0.038 121.207 121.223 -0.091 0.000 2.042 456 L HA -0.184 4.149 4.340 -0.011 0.000 0.210 456 L C 2.363 179.205 176.870 -0.046 0.000 1.076 456 L CA 1.728 56.533 54.840 -0.059 0.000 0.749 456 L CB -0.378 41.641 42.059 -0.065 0.000 0.893 456 L HN 0.214 nan 8.230 nan 0.000 0.432 457 K N -0.874 119.491 120.400 -0.060 0.000 2.211 457 K HA -0.123 4.191 4.320 -0.011 0.000 0.204 457 K C 1.679 178.255 176.600 -0.041 0.000 1.047 457 K CA 1.373 57.631 56.287 -0.048 0.000 0.935 457 K CB -0.602 31.864 32.500 -0.058 0.000 0.728 457 K HN 0.433 nan 8.250 nan 0.000 0.452 458 C N 0.253 119.525 119.300 -0.047 0.000 2.693 458 C HA 0.288 4.741 4.460 -0.011 0.000 0.286 458 C C 1.162 176.134 174.990 -0.030 0.000 1.277 458 C CA -0.294 58.700 59.018 -0.040 0.000 1.705 458 C CB -0.960 26.751 27.740 -0.049 0.000 1.879 458 C HN 0.595 nan 8.230 nan 0.000 0.607 459 G N 1.553 110.338 108.800 -0.024 0.000 2.272 459 G HA2 -0.255 3.698 3.960 -0.011 0.000 0.280 459 G HA3 -0.255 3.698 3.960 -0.011 0.000 0.280 459 G C -0.056 174.833 174.900 -0.018 0.000 1.067 459 G CA 0.205 45.295 45.100 -0.017 0.000 0.902 459 G HN 0.659 nan 8.290 nan 0.000 0.500 460 L N 1.921 123.134 121.223 -0.018 0.000 2.640 460 L HA 0.456 4.789 4.340 -0.011 0.000 0.280 460 L C 1.177 178.044 176.870 -0.005 0.000 1.229 460 L CA 1.163 55.998 54.840 -0.009 0.000 0.919 460 L CB 0.214 42.277 42.059 0.006 0.000 1.168 460 L HN 0.629 nan 8.230 nan 0.000 0.496 461 T N 1.213 115.761 114.554 -0.010 0.000 2.943 461 T HA 0.333 4.676 4.350 -0.011 0.000 0.284 461 T C 0.919 175.605 174.700 -0.024 0.000 1.015 461 T CA -0.488 61.602 62.100 -0.017 0.000 1.042 461 T CB 1.528 70.384 68.868 -0.021 0.000 1.055 461 T HN 0.635 nan 8.240 nan 0.000 0.500 462 K N 0.903 121.276 120.400 -0.046 0.000 2.113 462 K HA -0.230 4.083 4.320 -0.011 0.000 0.208 462 K C 2.391 178.933 176.600 -0.097 0.000 1.047 462 K CA 2.320 58.543 56.287 -0.107 0.000 0.928 462 K CB -0.510 31.887 32.500 -0.172 0.000 0.716 462 K HN 0.865 nan 8.250 nan 0.000 0.446 463 Q N -0.342 119.423 119.800 -0.058 0.000 2.172 463 Q HA -0.165 4.169 4.340 -0.011 0.000 0.200 463 Q C 1.931 177.914 176.000 -0.028 0.000 0.964 463 Q CA 1.185 56.962 55.803 -0.042 0.000 0.855 463 Q CB -0.247 28.476 28.738 -0.026 0.000 0.918 463 Q HN 0.436 nan 8.270 nan 0.000 0.444 464 Q N 0.333 120.120 119.800 -0.021 0.000 2.119 464 Q HA -0.127 4.206 4.340 -0.011 0.000 0.201 464 Q C 2.137 178.138 176.000 0.001 0.000 0.972 464 Q CA 1.250 57.047 55.803 -0.012 0.000 0.847 464 Q CB -0.084 28.647 28.738 -0.012 0.000 0.903 464 Q HN 0.334 nan 8.270 nan 0.000 0.433 465 L N 1.489 122.717 121.223 0.009 0.000 2.012 465 L HA -0.204 4.129 4.340 -0.011 0.000 0.210 465 L C 1.393 178.282 176.870 0.033 0.000 1.073 465 L CA 1.970 56.840 54.840 0.050 0.000 0.748 465 L CB -0.504 41.585 42.059 0.050 0.000 0.891 465 L HN 0.123 nan 8.230 nan 0.000 0.431 466 D N -1.168 119.223 120.400 -0.015 0.000 2.264 466 D HA -0.098 4.535 4.640 -0.011 0.000 0.208 466 D C 2.291 178.588 176.300 -0.006 0.000 0.966 466 D CA 1.263 55.250 54.000 -0.021 0.000 0.864 466 D CB -0.005 40.764 40.800 -0.051 0.000 0.933 466 D HN 0.575 nan 8.370 nan 0.000 0.499 467 S N -0.770 114.927 115.700 -0.004 0.000 2.528 467 S HA -0.000 4.463 4.470 -0.011 0.000 0.219 467 S C 1.000 175.601 174.600 0.001 0.000 0.985 467 S CA -0.081 58.117 58.200 -0.004 0.000 0.914 467 S CB -0.158 63.037 63.200 -0.008 0.000 0.776 467 S HN -0.087 nan 8.310 nan 0.000 0.526 468 T N 4.578 119.139 114.554 0.012 0.000 2.851 468 T HA 0.367 4.711 4.350 -0.011 0.000 0.298 468 T C 0.014 174.729 174.700 0.024 0.000 0.977 468 T CA -0.339 61.770 62.100 0.015 0.000 1.126 468 T CB 0.373 69.259 68.868 0.031 0.000 0.916 468 T HN 0.160 nan 8.240 nan 0.000 0.529 469 I N 3.041 123.619 120.570 0.013 0.000 2.428 469 I HA 0.296 4.460 4.170 -0.011 0.000 0.289 469 I C 1.345 177.481 176.117 0.031 0.000 1.019 469 I CA -0.496 60.814 61.300 0.016 0.000 1.351 469 I CB 0.505 38.509 38.000 0.006 0.000 1.412 469 I HN 0.687 nan 8.210 nan 0.000 0.513 470 G N 6.241 115.066 108.800 0.040 0.000 2.606 470 G HA2 0.454 4.407 3.960 -0.011 0.000 0.252 470 G HA3 0.454 4.407 3.960 -0.011 0.000 0.252 470 G C -0.175 174.762 174.900 0.062 0.000 1.206 470 G CA -0.525 44.612 45.100 0.061 0.000 0.861 470 G HN 0.530 nan 8.290 nan 0.000 0.561 471 I N 0.326 120.941 120.570 0.076 0.000 2.353 471 I HA 0.231 4.394 4.170 -0.011 0.000 0.293 471 I C -0.200 175.995 176.117 0.130 0.000 0.992 471 I CA -0.625 60.722 61.300 0.078 0.000 1.268 471 I CB 1.538 39.567 38.000 0.047 0.000 1.387 471 I HN 0.481 nan 8.210 nan 0.000 0.478 472 H N 7.277 126.351 119.070 0.007 0.000 2.495 472 H HA 0.587 5.137 4.556 -0.011 0.000 0.348 472 H C -2.491 172.840 175.328 0.005 0.000 1.113 472 H CA -1.977 54.075 56.048 0.006 0.000 1.195 472 H CB 1.602 31.368 29.762 0.006 0.000 1.521 472 H HN 0.302 nan 8.280 nan 0.000 0.509 473 P HA 0.357 nan 4.420 nan 0.000 0.300 473 P C -1.479 175.741 177.300 -0.133 0.000 1.375 473 P CA -0.589 62.232 63.100 -0.465 0.000 0.864 473 P CB 1.325 32.641 31.700 -0.640 0.000 0.958 474 V N 3.054 122.956 119.914 -0.021 0.000 2.733 474 V HA 0.048 4.162 4.120 -0.011 0.000 0.306 474 V C 1.292 177.385 176.094 -0.003 0.000 1.084 474 V CA -0.527 61.773 62.300 -0.001 0.000 0.905 474 V CB 1.711 33.548 31.823 0.024 0.000 1.010 474 V HN 0.681 nan 8.190 nan 0.000 0.424 475 C N 3.040 122.331 119.300 -0.015 0.000 2.363 475 C HA -0.262 4.192 4.460 -0.011 0.000 0.274 475 C C 2.858 177.710 174.990 -0.230 0.000 1.183 475 C CA 1.923 60.871 59.018 -0.117 0.000 1.771 475 C CB -1.096 26.666 27.740 0.037 0.000 2.059 475 C HN 1.061 nan 8.230 nan 0.000 0.455 476 A N 1.224 124.045 122.820 0.002 0.000 1.997 476 A HA -0.279 4.034 4.320 -0.011 0.000 0.221 476 A C 2.084 179.780 177.584 0.187 0.000 1.172 476 A CA 2.171 54.321 52.037 0.190 0.000 0.645 476 A CB -0.835 18.336 19.000 0.286 0.000 0.813 476 A HN 0.876 nan 8.150 nan 0.000 0.454 477 E N -0.435 119.807 120.200 0.070 0.000 2.267 477 E HA -0.221 4.122 4.350 -0.011 0.000 0.197 477 E C 1.664 178.255 176.600 -0.016 0.000 0.998 477 E CA 1.264 57.706 56.400 0.071 0.000 0.830 477 E CB -0.514 29.230 29.700 0.073 0.000 0.751 477 E HN 0.451 nan 8.360 nan 0.000 0.491 478 I N 0.906 121.354 120.570 -0.203 0.000 2.300 478 I HA -0.262 3.901 4.170 -0.011 0.000 0.252 478 I C 1.549 177.459 176.117 -0.345 0.000 1.119 478 I CA 1.232 62.312 61.300 -0.366 0.000 1.384 478 I CB -0.389 37.145 38.000 -0.776 0.000 1.062 478 I HN 0.100 nan 8.210 nan 0.000 0.426 479 F N 0.219 120.067 119.950 -0.169 0.000 2.502 479 F HA -0.103 4.417 4.527 -0.011 0.000 0.298 479 F C 2.504 178.276 175.800 -0.047 0.000 1.111 479 F CA 1.435 59.339 58.000 -0.161 0.000 1.445 479 F CB -1.046 37.782 39.000 -0.286 0.000 1.081 479 F HN 0.215 nan 8.300 nan 0.000 0.558 480 T N -4.359 110.290 114.554 0.158 0.000 3.113 480 T HA -0.021 4.322 4.350 -0.011 0.000 0.256 480 T C 1.212 175.929 174.700 0.028 0.000 1.131 480 T CA 1.082 63.249 62.100 0.111 0.000 1.074 480 T CB -0.613 68.319 68.868 0.106 0.000 0.944 480 T HN 0.233 nan 8.240 nan 0.000 0.516 481 T N -0.145 114.402 114.554 -0.012 0.000 3.442 481 T HA 0.458 4.801 4.350 -0.011 0.000 0.295 481 T C 0.057 174.738 174.700 -0.031 0.000 1.007 481 T CA -0.667 61.419 62.100 -0.024 0.000 0.962 481 T CB -0.696 68.159 68.868 -0.022 0.000 1.187 481 T HN 0.307 nan 8.240 nan 0.000 0.490 482 L N 2.946 124.141 121.223 -0.047 0.000 2.407 482 L HA 0.365 4.699 4.340 -0.011 0.000 0.282 482 L C 1.354 178.294 176.870 0.117 0.000 1.110 482 L CA -0.317 54.523 54.840 0.001 0.000 0.863 482 L CB 0.538 42.589 42.059 -0.014 0.000 1.207 482 L HN 0.513 nan 8.230 nan 0.000 0.454 483 S N 1.025 116.823 115.700 0.164 0.000 2.604 483 S HA 0.152 4.616 4.470 -0.011 0.000 0.235 483 S C 0.317 175.048 174.600 0.219 0.000 1.043 483 S CA -0.370 57.958 58.200 0.214 0.000 0.997 483 S CB 0.526 63.789 63.200 0.106 0.000 0.956 483 S HN 0.223 nan 8.310 nan 0.000 0.535 484 V N 4.203 124.222 119.914 0.175 0.000 2.364 484 V HA 0.497 4.610 4.120 -0.011 0.000 0.272 484 V C 0.606 176.746 176.094 0.077 0.000 1.036 484 V CA -0.294 62.076 62.300 0.118 0.000 0.880 484 V CB 0.717 32.611 31.823 0.119 0.000 0.991 484 V HN 0.618 nan 8.190 nan 0.000 0.460 485 T N 1.393 115.886 114.554 -0.103 0.000 2.913 485 T HA 0.344 4.687 4.350 -0.011 0.000 0.287 485 T C 0.945 175.516 174.700 -0.216 0.000 1.008 485 T CA -0.623 61.294 62.100 -0.305 0.000 1.067 485 T CB 1.572 70.165 68.868 -0.459 0.000 0.996 485 T HN 0.528 nan 8.240 nan 0.000 0.513 486 K N 0.309 120.473 120.400 -0.394 0.000 2.057 486 K HA -0.091 4.223 4.320 -0.011 0.000 0.207 486 K C 2.558 179.066 176.600 -0.152 0.000 1.049 486 K CA 1.126 57.218 56.287 -0.326 0.000 0.931 486 K CB -0.116 32.153 32.500 -0.385 0.000 0.714 486 K HN 0.676 nan 8.250 nan 0.000 0.440 487 R N 0.364 120.767 120.500 -0.161 0.000 2.091 487 R HA -0.145 4.189 4.340 -0.011 0.000 0.238 487 R C 2.166 178.423 176.300 -0.072 0.000 1.136 487 R CA 2.085 58.122 56.100 -0.105 0.000 0.959 487 R CB -0.325 29.908 30.300 -0.111 0.000 0.856 487 R HN 0.283 nan 8.270 nan 0.000 0.437 488 S N -0.863 114.790 115.700 -0.078 0.000 2.442 488 S HA -0.036 4.427 4.470 -0.011 0.000 0.236 488 S C 1.555 176.149 174.600 -0.010 0.000 1.007 488 S CA 1.097 59.273 58.200 -0.039 0.000 0.965 488 S CB -0.372 62.807 63.200 -0.035 0.000 0.773 488 S HN 0.690 nan 8.310 nan 0.000 0.504 489 G N 0.681 109.481 108.800 -0.001 0.000 2.175 489 G HA2 -0.167 3.787 3.960 -0.011 0.000 0.265 489 G HA3 -0.167 3.787 3.960 -0.011 0.000 0.265 489 G C 0.492 175.420 174.900 0.047 0.000 0.979 489 G CA 0.248 45.363 45.100 0.025 0.000 0.663 489 G HN 1.219 nan 8.290 nan 0.000 0.533 490 G N -0.192 108.639 108.800 0.053 0.000 2.559 490 G HA2 0.393 4.346 3.960 -0.011 0.000 0.235 490 G HA3 0.393 4.346 3.960 -0.011 0.000 0.235 490 G C 0.054 175.000 174.900 0.076 0.000 1.266 490 G CA 0.604 45.739 45.100 0.058 0.000 0.847 490 G HN 0.603 nan 8.290 nan 0.000 0.583 491 D N -0.341 120.094 120.400 0.059 0.000 2.414 491 D HA 0.177 4.811 4.640 -0.011 0.000 0.242 491 D C 1.328 177.666 176.300 0.063 0.000 1.129 491 D CA -0.085 53.951 54.000 0.061 0.000 0.885 491 D CB 0.530 41.357 40.800 0.045 0.000 1.198 491 D HN 0.322 nan 8.370 nan 0.000 0.437 492 I N 0.411 121.027 120.570 0.078 0.000 4.050 492 I HA 0.269 4.432 4.170 -0.011 0.000 0.327 492 I C -0.281 175.977 176.117 0.236 0.000 1.473 492 I CA -0.571 60.777 61.300 0.080 0.000 1.124 492 I CB 0.025 37.946 38.000 -0.132 0.000 1.129 492 I HN 0.144 nan 8.210 nan 0.000 0.428 493 L N 3.090 124.416 121.223 0.171 0.000 2.462 493 L HA 0.183 4.516 4.340 -0.011 0.000 0.272 493 L C 0.576 177.479 176.870 0.056 0.000 1.166 493 L CA 0.056 54.942 54.840 0.077 0.000 0.880 493 L CB 0.358 42.401 42.059 -0.027 0.000 1.142 493 L HN 0.326 nan 8.230 nan 0.000 0.473 494 Q N 2.094 121.920 119.800 0.043 0.000 2.524 494 Q HA 0.169 4.502 4.340 -0.011 0.000 0.246 494 Q C 0.124 176.117 176.000 -0.012 0.000 1.063 494 Q CA 0.082 55.911 55.803 0.043 0.000 0.945 494 Q CB 1.175 29.956 28.738 0.072 0.000 1.292 494 Q HN 0.644 nan 8.270 nan 0.000 0.518 495 S N -1.159 114.552 115.700 0.018 0.000 2.536 495 S HA 0.476 4.939 4.470 -0.011 0.000 0.246 495 S C -0.257 174.396 174.600 0.087 0.000 1.077 495 S CA 0.205 58.455 58.200 0.084 0.000 1.091 495 S CB 0.170 63.442 63.200 0.121 0.000 1.148 495 S HN 1.060 nan 8.310 nan 0.000 0.447 496 G N 2.419 111.268 108.800 0.082 0.000 2.587 496 G HA2 -0.000 3.953 3.960 -0.011 0.000 0.274 496 G HA3 -0.000 3.953 3.960 -0.011 0.000 0.274 496 G C 0.749 175.718 174.900 0.115 0.000 1.046 496 G CA 0.010 45.161 45.100 0.085 0.000 1.308 496 G HN 2.300 nan 8.290 nan 0.000 0.529 499 G N 0.000 108.808 108.800 0.013 0.000 5.446 499 G HA2 0.000 3.953 3.960 -0.011 0.000 0.244 499 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 499 G CA 0.000 45.100 45.100 0.000 0.000 0.502 499 G HN 0.000 nan 8.290 nan 0.000 0.925