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 1k8a_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 Q N 0.697 120.496 119.800 -0.002 0.000 2.344 2 Q HA -0.063 4.277 4.340 0.000 0.000 0.320 2 Q C -2.320 173.679 176.000 -0.002 0.000 1.238 2 Q CA 0.400 56.201 55.803 -0.003 0.000 0.798 2 Q CB -1.335 27.399 28.738 -0.006 0.000 0.929 2 Q HN 0.317 nan 8.270 nan 0.000 0.314 3 P HA 0.155 nan 4.420 nan 0.000 0.271 3 P C -0.073 177.227 177.300 0.001 0.000 1.216 3 P CA -0.009 63.092 63.100 0.002 0.000 0.776 3 P CB 0.737 32.439 31.700 0.004 0.000 0.881 4 S N 2.136 117.837 115.700 0.002 0.000 2.587 4 S HA 0.333 4.803 4.470 0.000 0.000 0.260 4 S C 0.240 174.842 174.600 0.004 0.000 1.353 4 S CA -0.084 58.117 58.200 0.002 0.000 0.995 4 S CB 0.130 63.331 63.200 0.002 0.000 0.912 4 S HN 0.561 nan 8.310 nan 0.000 0.568 5 R N 0.973 121.476 120.500 0.005 0.000 3.737 5 R HA 0.189 4.529 4.340 0.000 0.000 0.240 5 R C -3.334 172.972 176.300 0.011 0.000 1.044 5 R CA -0.998 55.108 56.100 0.009 0.000 1.164 5 R CB 0.018 30.323 30.300 0.008 0.000 1.244 5 R HN 0.476 nan 8.270 nan 0.000 0.537 6 P HA 0.107 nan 4.420 nan 0.000 0.269 6 P C -0.756 176.558 177.300 0.023 0.000 1.217 6 P CA -0.307 62.806 63.100 0.021 0.000 0.783 6 P CB 0.412 32.129 31.700 0.029 0.000 0.898 7 R N 0.866 121.380 120.500 0.024 0.000 2.774 7 R HA 0.296 4.636 4.340 0.000 0.000 0.269 7 R C -0.236 176.095 176.300 0.051 0.000 1.068 7 R CA -0.163 55.949 56.100 0.020 0.000 1.180 7 R CB -0.017 30.287 30.300 0.007 0.000 1.077 7 R HN 0.110 nan 8.270 nan 0.000 0.513 8 K N 1.440 121.873 120.400 0.056 0.000 2.284 8 K HA 0.361 4.681 4.320 0.000 0.000 0.287 8 K C 0.215 176.962 176.600 0.244 0.000 1.081 8 K CA 0.673 57.033 56.287 0.122 0.000 0.910 8 K CB 0.583 33.155 32.500 0.119 0.000 1.088 8 K HN 0.935 nan 8.250 nan 0.000 0.478 9 G N 1.478 110.426 108.800 0.246 0.000 2.733 9 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 9 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 9 G C -0.397 174.699 174.900 0.326 0.000 1.373 9 G CA -0.387 44.916 45.100 0.339 0.000 0.838 9 G HN 0.542 nan 8.290 nan 0.000 0.588 10 S N -0.788 115.093 115.700 0.302 0.000 2.584 10 S HA 0.563 5.033 4.470 0.000 0.000 0.273 10 S C 0.987 175.823 174.600 0.393 0.000 1.311 10 S CA -0.548 57.843 58.200 0.320 0.000 1.034 10 S CB 1.073 64.537 63.200 0.441 0.000 0.939 10 S HN 1.056 nan 8.310 nan 0.000 0.513 11 L N 4.483 125.862 121.223 0.259 0.000 2.700 11 L HA 0.409 4.749 4.340 0.000 0.000 0.234 11 L C 1.841 178.784 176.870 0.122 0.000 1.156 11 L CA 0.576 55.542 54.840 0.210 0.000 0.946 11 L CB -0.173 41.949 42.059 0.105 0.000 1.216 11 L HN 0.928 nan 8.230 nan 0.000 0.493 12 G N -2.075 106.778 108.800 0.089 0.000 3.088 12 G HA2 -0.031 3.929 3.960 0.000 0.000 0.217 12 G HA3 -0.031 3.929 3.960 0.000 0.000 0.217 12 G C 0.473 175.127 174.900 -0.410 0.000 1.159 12 G CA 0.053 45.038 45.100 -0.191 0.000 0.760 12 G HN 0.255 nan 8.290 nan 0.000 0.550 13 F N 1.101 121.035 119.950 -0.026 0.000 2.881 13 F HA 0.504 5.031 4.527 0.000 0.000 0.343 13 F C 1.031 176.764 175.800 -0.111 0.000 1.233 13 F CA -1.035 56.914 58.000 -0.085 0.000 1.262 13 F CB 1.033 39.952 39.000 -0.136 0.000 0.980 13 F HN 0.084 nan 8.300 nan 0.000 0.506 14 G N 0.190 109.035 108.800 0.076 0.000 2.788 14 G HA2 0.661 4.621 3.960 0.000 0.000 0.293 14 G HA3 0.661 4.621 3.960 0.000 0.000 0.293 14 G C -2.368 172.553 174.900 0.034 0.000 1.305 14 G CA -1.336 43.799 45.100 0.058 0.000 1.005 14 G HN -0.042 nan 8.290 nan 0.000 0.496 15 P HA 0.293 nan 4.420 nan 0.000 0.269 15 P C -0.506 176.809 177.300 0.024 0.000 1.215 15 P CA -0.456 62.684 63.100 0.067 0.000 0.780 15 P CB 1.106 32.848 31.700 0.069 0.000 0.898 16 R N 1.224 121.734 120.500 0.016 0.000 4.576 16 R HA 0.071 4.411 4.340 0.000 0.000 0.185 16 R C 0.910 177.251 176.300 0.069 0.000 1.837 16 R CA 0.073 56.084 56.100 -0.148 0.000 1.520 16 R CB -0.663 29.535 30.300 -0.170 0.000 1.403 16 R HN 0.484 nan 8.270 nan 0.000 0.831 17 K N -0.789 119.685 120.400 0.124 0.000 2.210 17 K HA 0.429 4.749 4.320 0.000 0.000 0.236 17 K C -0.418 176.346 176.600 0.275 0.000 1.016 17 K CA -0.917 55.483 56.287 0.187 0.000 0.913 17 K CB 1.278 33.849 32.500 0.119 0.000 1.141 17 K HN -0.031 nan 8.250 nan 0.000 0.462 18 R N 0.688 121.308 120.500 0.199 0.000 2.643 18 R HA 0.039 4.379 4.340 0.000 0.000 0.270 18 R C 0.123 176.548 176.300 0.207 0.000 1.061 18 R CA -0.142 56.099 56.100 0.234 0.000 1.107 18 R CB 0.923 31.341 30.300 0.197 0.000 0.999 18 R HN 0.638 nan 8.270 nan 0.000 0.460 19 S N 0.524 116.324 115.700 0.167 0.000 2.572 19 S HA -0.010 4.460 4.470 0.000 0.000 0.279 19 S C 1.059 175.699 174.600 0.065 0.000 1.341 19 S CA -0.400 57.813 58.200 0.021 0.000 1.043 19 S CB 1.048 64.116 63.200 -0.220 0.000 0.887 19 S HN 0.596 nan 8.310 nan 0.000 0.516 20 T N 3.304 117.877 114.554 0.032 0.000 2.942 20 T HA 0.088 4.438 4.350 0.000 0.000 0.265 20 T C 0.215 174.933 174.700 0.031 0.000 1.062 20 T CA 0.817 62.942 62.100 0.043 0.000 1.139 20 T CB 0.015 68.901 68.868 0.030 0.000 0.883 20 T HN 0.502 nan 8.240 nan 0.000 0.468 21 S N 0.454 116.145 115.700 -0.015 0.000 2.561 21 S HA 0.283 4.753 4.470 0.000 0.000 0.303 21 S C 0.614 175.162 174.600 -0.087 0.000 1.110 21 S CA -0.730 57.455 58.200 -0.024 0.000 1.034 21 S CB 2.474 65.657 63.200 -0.028 0.000 1.010 21 S HN 0.367 nan 8.310 nan 0.000 0.482 22 E N 2.195 122.366 120.200 -0.048 0.000 2.338 22 E HA -0.061 4.289 4.350 0.000 0.000 0.197 22 E C -0.115 176.406 176.600 -0.132 0.000 1.007 22 E CA 0.752 57.084 56.400 -0.113 0.000 0.849 22 E CB 0.275 29.998 29.700 0.040 0.000 0.774 22 E HN 0.487 nan 8.360 nan 0.000 0.506 23 T N 3.257 117.755 114.554 -0.093 0.000 2.743 23 T HA 0.260 4.610 4.350 0.000 0.000 0.293 23 T C -2.523 172.084 174.700 -0.154 0.000 0.945 23 T CA -1.575 60.457 62.100 -0.113 0.000 1.030 23 T CB 1.513 70.347 68.868 -0.057 0.000 0.912 23 T HN 0.042 nan 8.240 nan 0.000 0.483 24 P HA 0.191 nan 4.420 nan 0.000 0.269 24 P C -0.509 176.600 177.300 -0.319 0.000 1.215 24 P CA -0.415 62.498 63.100 -0.312 0.000 0.780 24 P CB 0.519 31.954 31.700 -0.441 0.000 0.898 25 R N 2.759 123.076 120.500 -0.305 0.000 2.422 25 R HA 0.364 4.704 4.340 0.000 0.000 0.307 25 R C -0.458 175.681 176.300 -0.269 0.000 1.004 25 R CA -0.634 55.337 56.100 -0.215 0.000 0.882 25 R CB -0.034 30.218 30.300 -0.081 0.000 1.164 25 R HN 0.451 nan 8.270 nan 0.000 0.489 26 F N 1.949 121.759 119.950 -0.235 0.000 2.563 26 F HA -0.030 4.497 4.527 0.000 0.000 0.363 26 F C 1.812 177.340 175.800 -0.452 0.000 1.123 26 F CA 0.345 58.074 58.000 -0.452 0.000 1.307 26 F CB 0.668 39.125 39.000 -0.906 0.000 1.115 26 F HN 0.557 nan 8.300 nan 0.000 0.592 27 N N -0.525 118.070 118.700 -0.176 0.000 2.204 27 N HA 0.209 4.949 4.740 0.000 0.000 0.219 27 N C -0.845 174.524 175.510 -0.236 0.000 1.151 27 N CA -0.207 52.743 53.050 -0.167 0.000 0.867 27 N CB 0.638 39.071 38.487 -0.091 0.000 1.043 27 N HN 0.316 nan 8.380 nan 0.000 0.516 28 S N -0.518 114.920 115.700 -0.436 0.000 2.537 28 S HA 0.468 4.938 4.470 0.000 0.000 0.270 28 S C -1.900 172.333 174.600 -0.612 0.000 1.142 28 S CA -0.767 57.208 58.200 -0.375 0.000 0.870 28 S CB 0.961 64.054 63.200 -0.178 0.000 1.112 28 S HN 0.344 nan 8.310 nan 0.000 0.466 29 W N 1.121 122.390 121.300 -0.052 0.000 2.975 29 W HA 0.556 5.216 4.660 0.000 0.000 0.342 29 W C -2.580 173.896 176.519 -0.073 0.000 1.168 29 W CA -1.918 55.375 57.345 -0.087 0.000 1.141 29 W CB 0.279 29.699 29.460 -0.066 0.000 1.445 29 W HN 0.422 nan 8.180 nan 0.000 0.560 30 P HA 0.104 nan 4.420 nan 0.000 0.272 30 P C -0.297 177.047 177.300 0.074 0.000 1.254 30 P CA -0.302 62.854 63.100 0.093 0.000 0.795 30 P CB 0.501 32.241 31.700 0.067 0.000 1.022 31 S N -0.722 115.000 115.700 0.037 0.000 2.610 31 S HA 0.222 4.692 4.470 0.000 0.000 0.273 31 S C -0.178 174.423 174.600 0.002 0.000 1.274 31 S CA -0.767 57.446 58.200 0.021 0.000 1.023 31 S CB 0.329 63.536 63.200 0.012 0.000 0.962 31 S HN 0.264 nan 8.310 nan 0.000 0.523 32 D N 2.379 122.775 120.400 -0.007 0.000 2.489 32 D HA 0.162 4.802 4.640 0.000 0.000 0.237 32 D C 0.104 176.390 176.300 -0.023 0.000 1.212 32 D CA 0.241 54.228 54.000 -0.022 0.000 1.058 32 D CB 0.269 41.054 40.800 -0.024 0.000 1.098 32 D HN 0.556 nan 8.370 nan 0.000 0.509 33 D N 0.968 121.352 120.400 -0.027 0.000 2.733 33 D HA 0.060 4.700 4.640 0.000 0.000 0.262 33 D C 1.456 177.733 176.300 -0.038 0.000 1.497 33 D CA 0.068 54.052 54.000 -0.027 0.000 1.101 33 D CB 0.387 41.174 40.800 -0.021 0.000 1.014 33 D HN 0.317 nan 8.370 nan 0.000 0.319 34 G N 0.482 109.255 108.800 -0.046 0.000 2.332 34 G HA2 -0.038 3.922 3.960 0.000 0.000 0.311 34 G HA3 -0.038 3.922 3.960 0.000 0.000 0.311 34 G C 0.198 175.053 174.900 -0.075 0.000 1.392 34 G CA -0.152 44.913 45.100 -0.059 0.000 1.110 34 G HN 0.274 nan 8.290 nan 0.000 0.594 35 Q N 0.177 119.919 119.800 -0.096 0.000 2.492 35 Q HA 0.186 4.527 4.340 0.000 0.000 0.238 35 Q C -2.171 173.731 176.000 -0.163 0.000 1.045 35 Q CA -1.193 54.532 55.803 -0.130 0.000 0.934 35 Q CB 0.198 28.846 28.738 -0.148 0.000 1.276 35 Q HN 0.198 nan 8.270 nan 0.000 0.521 36 P HA 0.077 nan 4.420 nan 0.000 0.265 36 P C -0.753 176.379 177.300 -0.280 0.000 1.193 36 P CA 0.370 63.336 63.100 -0.224 0.000 0.765 36 P CB 0.541 32.081 31.700 -0.267 0.000 0.823 37 G N 0.956 109.735 108.800 -0.036 0.000 2.579 37 G HA2 0.369 4.329 3.960 0.000 0.000 0.292 37 G HA3 0.369 4.329 3.960 0.000 0.000 0.292 37 G C -1.374 173.528 174.900 0.003 0.000 1.484 37 G CA -0.561 44.566 45.100 0.045 0.000 0.813 37 G HN 0.306 nan 8.290 nan 0.000 0.515 38 V N 0.921 120.829 119.914 -0.009 0.000 2.637 38 V HA 0.142 4.262 4.120 0.000 0.000 0.296 38 V C 0.851 176.908 176.094 -0.062 0.000 1.046 38 V CA 0.317 62.575 62.300 -0.069 0.000 1.066 38 V CB 1.364 33.148 31.823 -0.065 0.000 0.968 38 V HN 0.753 nan 8.190 nan 0.000 0.483 39 Q N 3.284 123.032 119.800 -0.086 0.000 2.399 39 Q HA 0.459 4.799 4.340 0.000 0.000 0.307 39 Q C 0.554 176.673 176.000 0.199 0.000 0.933 39 Q CA 0.063 55.860 55.803 -0.010 0.000 0.995 39 Q CB 0.767 29.485 28.738 -0.033 0.000 1.191 39 Q HN 0.986 nan 8.270 nan 0.000 0.426 40 G N 0.181 109.157 108.800 0.293 0.000 2.328 40 G HA2 0.435 4.395 3.960 0.000 0.000 0.295 40 G HA3 0.435 4.395 3.960 0.000 0.000 0.295 40 G C -2.183 173.152 174.900 0.726 0.000 1.413 40 G CA -0.606 44.837 45.100 0.572 0.000 0.817 40 G HN 0.097 nan 8.290 nan 0.000 0.546 41 F N -0.569 119.716 119.950 0.558 0.000 2.858 41 F HA 0.822 5.349 4.527 0.000 0.000 0.319 41 F C -0.754 175.310 175.800 0.441 0.000 1.166 41 F CA 0.088 58.345 58.000 0.428 0.000 0.899 41 F CB 1.455 40.677 39.000 0.370 0.000 1.332 41 F HN 1.367 nan 8.300 nan 0.000 0.461 42 A N 0.766 123.414 122.820 -0.286 0.000 2.569 42 A HA 0.988 5.308 4.320 0.000 0.000 0.290 42 A C -0.911 176.616 177.584 -0.094 0.000 1.136 42 A CA -0.213 51.776 52.037 -0.081 0.000 0.710 42 A CB 1.591 20.451 19.000 -0.232 0.000 1.303 42 A HN 1.726 nan 8.150 nan 0.000 0.413 43 G N -1.439 107.327 108.800 -0.057 0.000 2.606 43 G HA2 0.574 4.534 3.960 0.000 0.000 0.300 43 G HA3 0.574 4.534 3.960 0.000 0.000 0.300 43 G C -2.241 172.486 174.900 -0.289 0.000 1.360 43 G CA -0.428 44.669 45.100 -0.004 0.000 0.783 43 G HN 0.624 nan 8.290 nan 0.000 0.484 44 Y N 0.486 120.833 120.300 0.078 0.000 2.350 44 Y HA 0.513 5.063 4.550 0.000 0.000 0.338 44 Y C 0.646 176.529 175.900 -0.028 0.000 0.961 44 Y CA -0.798 57.328 58.100 0.044 0.000 1.100 44 Y CB 2.231 40.753 38.460 0.102 0.000 1.179 44 Y HN 0.543 nan 8.280 nan 0.000 0.454 45 K N 1.601 122.011 120.400 0.016 0.000 2.485 45 K HA 0.331 4.651 4.320 0.000 0.000 0.277 45 K C 0.273 176.597 176.600 -0.460 0.000 0.990 45 K CA 0.789 56.980 56.287 -0.161 0.000 0.994 45 K CB 0.636 33.052 32.500 -0.140 0.000 0.906 45 K HN 0.920 nan 8.250 nan 0.000 0.488 46 A N 3.122 125.497 122.820 -0.742 0.000 1.988 46 A HA 0.446 4.766 4.320 0.000 0.000 0.198 46 A C 0.648 177.569 177.584 -1.106 0.000 1.507 46 A CA 0.910 52.027 52.037 -1.534 0.000 0.901 46 A CB 0.337 18.505 19.000 -1.387 0.000 1.007 46 A HN 0.904 nan 8.150 nan 0.000 0.502 47 G N -1.547 106.754 108.800 -0.832 0.000 2.344 47 G HA2 0.431 4.391 3.960 0.000 0.000 0.282 47 G HA3 0.431 4.391 3.960 0.000 0.000 0.282 47 G C -1.339 173.410 174.900 -0.253 0.000 1.281 47 G CA -0.452 44.373 45.100 -0.459 0.000 0.877 47 G HN 0.245 nan 8.290 nan 0.000 0.494 48 M N 0.625 120.252 119.600 0.046 0.000 2.591 48 M HA 0.729 5.209 4.480 0.000 0.000 0.306 48 M C -0.010 176.423 176.300 0.220 0.000 1.190 48 M CA -0.639 54.722 55.300 0.103 0.000 0.889 48 M CB 2.765 35.398 32.600 0.055 0.000 1.728 48 M HN 1.083 nan 8.290 nan 0.000 0.458 49 T N -2.688 111.966 114.554 0.166 0.000 2.711 49 T HA 0.597 4.947 4.350 0.000 0.000 0.302 49 T C -1.315 173.491 174.700 0.177 0.000 1.373 49 T CA -1.041 61.161 62.100 0.170 0.000 1.000 49 T CB 1.588 70.504 68.868 0.080 0.000 1.483 49 T HN 0.803 nan 8.240 nan 0.000 0.499 50 H N -1.042 118.009 119.070 -0.032 0.000 2.710 50 H HA 0.886 5.442 4.556 0.000 0.000 0.361 50 H C -1.321 173.955 175.328 -0.087 0.000 1.175 50 H CA -1.378 54.650 56.048 -0.034 0.000 1.206 50 H CB 1.367 31.125 29.762 -0.007 0.000 1.750 50 H HN 0.695 nan 8.280 nan 0.000 0.553 51 V N 1.323 121.231 119.914 -0.010 0.000 2.925 51 V HA 0.402 4.522 4.120 0.000 0.000 0.311 51 V C -1.064 175.041 176.094 0.019 0.000 1.104 51 V CA -0.754 61.488 62.300 -0.097 0.000 0.954 51 V CB 2.144 33.933 31.823 -0.057 0.000 1.022 51 V HN 0.655 nan 8.190 nan 0.000 0.427 52 V N 7.029 126.970 119.914 0.044 0.000 2.407 52 V HA 0.537 4.657 4.120 0.000 0.000 0.278 52 V C -0.285 175.855 176.094 0.076 0.000 1.037 52 V CA -0.349 62.016 62.300 0.108 0.000 0.900 52 V CB 1.144 33.074 31.823 0.178 0.000 0.983 52 V HN 0.658 nan 8.190 nan 0.000 0.459 53 L N 4.711 125.973 121.223 0.065 0.000 2.323 53 L HA 0.613 4.953 4.340 0.000 0.000 0.265 53 L C -0.196 176.702 176.870 0.046 0.000 1.012 53 L CA -0.480 54.389 54.840 0.049 0.000 0.820 53 L CB 2.253 44.337 42.059 0.041 0.000 1.334 53 L HN 0.365 nan 8.230 nan 0.000 0.427 54 V N 2.248 122.184 119.914 0.037 0.000 2.406 54 V HA 0.235 4.355 4.120 0.000 0.000 0.272 54 V C 0.484 176.596 176.094 0.031 0.000 1.043 54 V CA -0.884 61.435 62.300 0.033 0.000 0.915 54 V CB 0.913 32.753 31.823 0.027 0.000 0.988 54 V HN 0.706 nan 8.190 nan 0.000 0.466 55 N N 4.175 122.894 118.700 0.032 0.000 2.236 55 N HA -0.126 4.614 4.740 0.000 0.000 0.274 55 N C 0.739 176.267 175.510 0.030 0.000 1.339 55 N CA 0.556 53.625 53.050 0.032 0.000 0.845 55 N CB 0.534 39.039 38.487 0.030 0.000 1.091 55 N HN 0.806 nan 8.380 nan 0.000 0.489 56 D N 2.559 122.978 120.400 0.032 0.000 2.355 56 D HA -0.061 4.579 4.640 0.000 0.000 0.206 56 D C -0.177 176.144 176.300 0.036 0.000 1.010 56 D CA 0.122 54.141 54.000 0.030 0.000 0.875 56 D CB 0.332 41.148 40.800 0.027 0.000 0.966 56 D HN 0.646 nan 8.370 nan 0.000 0.512 57 E N 1.943 122.168 120.200 0.042 0.000 2.292 57 E HA 0.002 4.352 4.350 0.000 0.000 0.265 57 E C -1.499 175.121 176.600 0.034 0.000 1.093 57 E CA -1.340 55.086 56.400 0.044 0.000 0.922 57 E CB 1.331 31.059 29.700 0.047 0.000 1.001 57 E HN 0.114 nan 8.360 nan 0.000 0.444 58 P HA -0.147 nan 4.420 nan 0.000 0.222 58 P C 0.154 177.467 177.300 0.022 0.000 1.147 58 P CA 1.015 64.130 63.100 0.025 0.000 0.790 58 P CB 0.359 32.073 31.700 0.024 0.000 0.780 59 N N -0.579 118.135 118.700 0.024 0.000 2.280 59 N HA 0.011 4.751 4.740 0.000 0.000 0.192 59 N C 0.529 176.051 175.510 0.020 0.000 1.109 59 N CA 0.247 53.309 53.050 0.020 0.000 0.855 59 N CB 0.198 38.696 38.487 0.019 0.000 0.974 59 N HN 0.087 nan 8.380 nan 0.000 0.482 60 S N 1.574 117.288 115.700 0.023 0.000 2.513 60 S HA 0.296 4.766 4.470 0.000 0.000 0.276 60 S C -1.789 172.823 174.600 0.019 0.000 1.254 60 S CA -1.371 56.843 58.200 0.022 0.000 1.053 60 S CB 1.419 64.635 63.200 0.027 0.000 0.958 60 S HN -0.095 nan 8.310 nan 0.000 0.491 61 P HA 0.075 nan 4.420 nan 0.000 0.236 61 P C 0.359 177.669 177.300 0.016 0.000 1.172 61 P CA 0.694 63.803 63.100 0.015 0.000 0.759 61 P CB 0.093 31.801 31.700 0.014 0.000 0.843 62 R N -0.451 120.061 120.500 0.019 0.000 2.472 62 R HA 0.095 4.435 4.340 0.000 0.000 0.279 62 R C 0.382 176.695 176.300 0.022 0.000 0.953 62 R CA -0.201 55.912 56.100 0.020 0.000 1.088 62 R CB 0.038 30.351 30.300 0.022 0.000 1.197 62 R HN 0.328 nan 8.270 nan 0.000 0.536 63 E N 0.625 120.838 120.200 0.021 0.000 2.652 63 E HA -0.026 4.324 4.350 0.000 0.000 0.255 63 E C 0.766 177.378 176.600 0.020 0.000 0.952 63 E CA 1.028 57.441 56.400 0.022 0.000 0.947 63 E CB 0.258 29.970 29.700 0.021 0.000 0.912 63 E HN 0.283 nan 8.360 nan 0.000 0.489 64 G N 3.418 112.231 108.800 0.022 0.000 2.213 64 G HA2 -0.266 3.694 3.960 0.000 0.000 0.226 64 G HA3 -0.266 3.694 3.960 0.000 0.000 0.226 64 G C 0.245 175.158 174.900 0.021 0.000 0.992 64 G CA 0.152 45.264 45.100 0.020 0.000 0.632 64 G HN 0.517 nan 8.290 nan 0.000 0.511 65 M N 0.959 120.573 119.600 0.023 0.000 2.371 65 M HA 0.451 4.931 4.480 0.000 0.000 0.301 65 M C 0.592 176.911 176.300 0.030 0.000 1.173 65 M CA -0.704 54.611 55.300 0.025 0.000 1.020 65 M CB 0.534 33.147 32.600 0.023 0.000 1.490 65 M HN 0.031 nan 8.290 nan 0.000 0.485 66 E N 1.699 121.918 120.200 0.032 0.000 2.425 66 E HA 0.096 4.446 4.350 0.000 0.000 0.258 66 E C -0.846 175.782 176.600 0.047 0.000 1.151 66 E CA 0.451 56.876 56.400 0.042 0.000 0.958 66 E CB 0.626 30.351 29.700 0.042 0.000 0.968 66 E HN 0.484 nan 8.360 nan 0.000 0.451 67 E N 0.055 120.290 120.200 0.058 0.000 2.647 67 E HA 0.114 4.464 4.350 0.000 0.000 0.320 67 E C -1.584 175.062 176.600 0.076 0.000 0.951 67 E CA -0.167 56.269 56.400 0.059 0.000 0.809 67 E CB 1.077 30.807 29.700 0.050 0.000 1.295 67 E HN 0.265 nan 8.360 nan 0.000 0.407 68 T N 2.189 116.795 114.554 0.086 0.000 2.869 68 T HA 0.439 4.789 4.350 0.000 0.000 0.295 68 T C -0.485 174.269 174.700 0.090 0.000 0.987 68 T CA -0.325 61.845 62.100 0.116 0.000 1.109 68 T CB 1.068 70.017 68.868 0.134 0.000 0.932 68 T HN 0.158 nan 8.240 nan 0.000 0.518 69 V N 5.988 125.962 119.914 0.101 0.000 2.686 69 V HA 0.378 4.498 4.120 0.000 0.000 0.306 69 V C -2.429 173.720 176.094 0.092 0.000 1.065 69 V CA -2.165 60.181 62.300 0.077 0.000 0.894 69 V CB 2.223 34.082 31.823 0.060 0.000 1.004 69 V HN 0.666 nan 8.190 nan 0.000 0.424 70 P HA 0.412 nan 4.420 nan 0.000 0.275 70 P C -1.210 176.126 177.300 0.059 0.000 1.228 70 P CA -0.101 63.041 63.100 0.070 0.000 0.786 70 P CB 0.927 32.648 31.700 0.037 0.000 0.927 71 V N 2.128 122.076 119.914 0.058 0.000 2.808 71 V HA 0.327 4.447 4.120 0.000 0.000 0.308 71 V C -0.294 175.811 176.094 0.019 0.000 1.099 71 V CA -0.479 61.843 62.300 0.037 0.000 0.920 71 V CB 2.506 34.348 31.823 0.032 0.000 1.014 71 V HN 0.407 nan 8.190 nan 0.000 0.425 72 T N 3.518 118.073 114.554 0.001 0.000 2.767 72 T HA 0.481 4.831 4.350 0.000 0.000 0.288 72 T C -0.172 174.490 174.700 -0.064 0.000 0.963 72 T CA -0.286 61.788 62.100 -0.043 0.000 1.019 72 T CB 1.376 70.215 68.868 -0.048 0.000 0.923 72 T HN 0.382 nan 8.240 nan 0.000 0.468 73 V N 5.718 125.532 119.914 -0.167 0.000 2.461 73 V HA 0.391 4.511 4.120 0.000 0.000 0.275 73 V C 0.123 176.091 176.094 -0.211 0.000 1.047 73 V CA -0.350 61.831 62.300 -0.199 0.000 0.955 73 V CB 0.390 31.997 31.823 -0.360 0.000 0.988 73 V HN 0.760 nan 8.190 nan 0.000 0.471 74 I N 4.229 124.779 120.570 -0.033 0.000 2.466 74 I HA 0.370 4.540 4.170 0.000 0.000 0.289 74 I C 0.090 176.281 176.117 0.123 0.000 1.026 74 I CA -0.540 60.779 61.300 0.031 0.000 1.078 74 I CB 2.097 40.204 38.000 0.178 0.000 1.249 74 I HN 0.570 nan 8.210 nan 0.000 0.429 75 E N 4.762 125.043 120.200 0.135 0.000 2.129 75 E HA 0.150 4.500 4.350 0.000 0.000 0.283 75 E C -0.141 176.607 176.600 0.247 0.000 1.080 75 E CA -0.057 56.471 56.400 0.214 0.000 0.867 75 E CB 0.787 30.635 29.700 0.246 0.000 1.056 75 E HN 0.568 nan 8.360 nan 0.000 0.404 76 T N 0.778 115.462 114.554 0.216 0.000 3.377 76 T HA 0.324 4.674 4.350 0.000 0.000 0.270 76 T C -2.514 172.353 174.700 0.278 0.000 1.586 76 T CA -2.099 60.159 62.100 0.263 0.000 1.487 76 T CB 0.310 69.291 68.868 0.189 0.000 0.994 76 T HN 0.087 nan 8.240 nan 0.000 0.689 77 P HA 0.267 nan 4.420 nan 0.000 0.272 77 P C -2.489 174.933 177.300 0.204 0.000 1.254 77 P CA -1.126 62.069 63.100 0.159 0.000 0.795 77 P CB -0.350 31.421 31.700 0.119 0.000 1.022 78 P HA 0.162 nan 4.420 nan 0.000 0.269 78 P C -0.292 176.990 177.300 -0.030 0.000 1.215 78 P CA 0.669 63.831 63.100 0.103 0.000 0.780 78 P CB 0.355 32.067 31.700 0.020 0.000 0.898 79 M N 1.694 121.174 119.600 -0.201 0.000 2.861 79 M HA 0.520 5.000 4.480 0.000 0.000 0.294 79 M C 0.119 176.274 176.300 -0.242 0.000 1.185 79 M CA -0.714 54.369 55.300 -0.362 0.000 0.809 79 M CB 1.817 34.095 32.600 -0.536 0.000 1.722 79 M HN 0.104 nan 8.290 nan 0.000 0.496 80 R N 0.251 120.659 120.500 -0.154 0.000 2.518 80 R HA 0.507 4.847 4.340 0.000 0.000 0.296 80 R C -1.297 175.039 176.300 0.061 0.000 1.080 80 R CA -0.543 55.558 56.100 0.003 0.000 0.922 80 R CB 1.814 32.015 30.300 -0.165 0.000 1.184 80 R HN 0.789 nan 8.270 nan 0.000 0.445 81 A N 3.067 125.934 122.820 0.077 0.000 2.457 81 A HA 0.206 4.526 4.320 0.000 0.000 0.298 81 A C 0.979 178.523 177.584 -0.066 0.000 1.288 81 A CA -0.332 51.658 52.037 -0.079 0.000 0.956 81 A CB 0.242 19.093 19.000 -0.250 0.000 1.135 81 A HN 0.568 nan 8.150 nan 0.000 0.535 82 V N 1.505 121.387 119.914 -0.052 0.000 3.649 82 V HA 0.385 4.505 4.120 0.000 0.000 0.275 82 V C 1.020 176.879 176.094 -0.392 0.000 1.281 82 V CA 1.379 63.659 62.300 -0.033 0.000 1.143 82 V CB -1.394 30.573 31.823 0.240 0.000 0.892 82 V HN 1.146 nan 8.190 nan 0.000 0.441 83 A N 0.173 122.668 122.820 -0.542 0.000 2.590 83 A HA 0.627 4.947 4.320 0.000 0.000 0.294 83 A C -1.823 175.495 177.584 -0.444 0.000 1.046 83 A CA -0.358 51.234 52.037 -0.743 0.000 0.684 83 A CB 1.444 19.334 19.000 -1.851 0.000 1.279 83 A HN -0.002 nan 8.150 nan 0.000 0.415 84 L N 1.977 123.008 121.223 -0.320 0.000 2.294 84 L HA 0.637 4.977 4.340 0.000 0.000 0.283 84 L C 0.028 176.809 176.870 -0.148 0.000 1.015 84 L CA -0.288 54.435 54.840 -0.195 0.000 0.831 84 L CB 0.864 42.841 42.059 -0.137 0.000 1.217 84 L HN 0.963 nan 8.230 nan 0.000 0.420 85 R N 4.324 124.745 120.500 -0.131 0.000 2.404 85 R HA 0.756 5.096 4.340 0.000 0.000 0.291 85 R C -0.991 175.253 176.300 -0.094 0.000 1.025 85 R CA -0.238 55.790 56.100 -0.120 0.000 0.991 85 R CB 1.431 31.654 30.300 -0.129 0.000 1.053 85 R HN 0.796 nan 8.270 nan 0.000 0.479 86 A N 4.004 126.740 122.820 -0.140 0.000 2.355 86 A HA 0.528 4.848 4.320 0.000 0.000 0.317 86 A C -1.716 175.774 177.584 -0.158 0.000 1.094 86 A CA -0.598 51.402 52.037 -0.062 0.000 0.764 86 A CB 0.855 19.842 19.000 -0.021 0.000 1.230 86 A HN 0.717 nan 8.150 nan 0.000 0.448 87 Y N 0.470 120.774 120.300 0.008 0.000 2.487 87 Y HA 0.508 5.059 4.550 0.000 0.000 0.337 87 Y C 0.570 176.488 175.900 0.030 0.000 1.076 87 Y CA -0.432 57.683 58.100 0.026 0.000 1.115 87 Y CB 1.841 40.317 38.460 0.028 0.000 1.235 87 Y HN 0.798 nan 8.280 nan 0.000 0.468 88 E N 0.697 121.019 120.200 0.204 0.000 2.238 88 E HA 0.372 4.722 4.350 0.000 0.000 0.267 88 E C -1.639 175.044 176.600 0.137 0.000 0.887 88 E CA -1.091 55.391 56.400 0.137 0.000 0.769 88 E CB 1.509 31.268 29.700 0.098 0.000 1.187 88 E HN 0.375 nan 8.360 nan 0.000 0.416 89 D N 2.753 123.216 120.400 0.105 0.000 2.351 89 D HA 0.179 4.819 4.640 0.000 0.000 0.251 89 D C -0.145 176.207 176.300 0.086 0.000 1.137 89 D CA 0.329 54.382 54.000 0.087 0.000 0.879 89 D CB 1.567 42.405 40.800 0.063 0.000 1.181 89 D HN 0.623 nan 8.370 nan 0.000 0.448 90 T N -1.285 113.326 114.554 0.095 0.000 2.865 90 T HA 0.441 4.791 4.350 0.000 0.000 0.294 90 T C -2.306 172.426 174.700 0.053 0.000 1.119 90 T CA -1.764 60.401 62.100 0.108 0.000 1.007 90 T CB 1.839 70.820 68.868 0.188 0.000 1.225 90 T HN -0.153 nan 8.240 nan 0.000 0.515 91 P HA 0.063 nan 4.420 nan 0.000 0.226 91 P C -0.305 176.672 177.300 -0.538 0.000 1.146 91 P CA 0.922 63.833 63.100 -0.315 0.000 0.773 91 P CB -0.240 31.183 31.700 -0.463 0.000 0.772 92 Y N -1.592 118.727 120.300 0.033 0.000 2.713 92 Y HA 0.502 5.052 4.550 0.000 0.000 0.269 92 Y C 1.499 177.423 175.900 0.040 0.000 1.106 92 Y CA -0.049 58.072 58.100 0.034 0.000 1.174 92 Y CB 0.135 38.616 38.460 0.035 0.000 1.186 92 Y HN -0.062 nan 8.280 nan 0.000 0.555 93 G N 0.515 109.387 108.800 0.119 0.000 2.545 93 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 93 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 93 G C -0.786 174.185 174.900 0.119 0.000 1.314 93 G CA -1.025 44.135 45.100 0.099 0.000 0.906 93 G HN 0.173 nan 8.290 nan 0.000 0.563 94 Q N 0.223 120.090 119.800 0.112 0.000 2.230 94 Q HA 0.673 5.013 4.340 0.000 0.000 0.248 94 Q C 0.199 176.347 176.000 0.247 0.000 0.915 94 Q CA -0.219 55.677 55.803 0.156 0.000 0.900 94 Q CB 1.414 30.188 28.738 0.060 0.000 1.229 94 Q HN 0.521 nan 8.270 nan 0.000 0.439 95 R N 1.976 122.660 120.500 0.308 0.000 2.604 95 R HA 0.391 4.731 4.340 0.000 0.000 0.281 95 R C -2.778 173.612 176.300 0.151 0.000 1.020 95 R CA -2.239 54.009 56.100 0.247 0.000 0.899 95 R CB 1.753 32.137 30.300 0.140 0.000 1.205 95 R HN 0.384 nan 8.270 nan 0.000 0.450 96 P HA -0.007 nan 4.420 nan 0.000 0.263 96 P C 0.081 177.285 177.300 -0.160 0.000 1.195 96 P CA 0.234 63.098 63.100 -0.394 0.000 0.762 96 P CB 0.751 32.264 31.700 -0.311 0.000 0.799 97 L N 2.504 123.633 121.223 -0.158 0.000 2.194 97 L HA 0.136 4.476 4.340 0.000 0.000 0.197 97 L C 0.609 177.460 176.870 -0.031 0.000 1.106 97 L CA 1.483 56.294 54.840 -0.049 0.000 0.785 97 L CB 0.163 42.213 42.059 -0.016 0.000 0.960 97 L HN 0.418 nan 8.230 nan 0.000 0.465 98 T N -2.075 112.459 114.554 -0.033 0.000 2.645 98 T HA 0.458 4.808 4.350 0.000 0.000 0.300 98 T C -1.544 173.178 174.700 0.037 0.000 1.210 98 T CA -0.769 61.348 62.100 0.028 0.000 1.034 98 T CB 2.238 71.143 68.868 0.061 0.000 1.537 98 T HN 0.032 nan 8.240 nan 0.000 0.492 99 E N -0.020 120.263 120.200 0.139 0.000 2.335 99 E HA 0.560 4.910 4.350 0.000 0.000 0.280 99 E C -1.719 175.063 176.600 0.304 0.000 0.918 99 E CA -0.743 55.750 56.400 0.154 0.000 0.765 99 E CB 2.716 32.556 29.700 0.234 0.000 1.218 99 E HN 0.304 nan 8.360 nan 0.000 0.425 100 V N 2.881 122.887 119.914 0.155 0.000 2.347 100 V HA 0.383 4.503 4.120 0.000 0.000 0.280 100 V C -0.804 175.377 176.094 0.144 0.000 1.021 100 V CA -0.572 61.894 62.300 0.275 0.000 0.847 100 V CB 0.091 31.980 31.823 0.111 0.000 0.990 100 V HN 0.594 nan 8.190 nan 0.000 0.444 101 W N 2.725 124.166 121.300 0.234 0.000 2.767 101 W HA 0.734 5.394 4.660 0.000 0.000 0.375 101 W C 0.852 177.469 176.519 0.163 0.000 1.461 101 W CA -0.229 57.194 57.345 0.130 0.000 1.415 101 W CB 1.190 30.640 29.460 -0.016 0.000 1.581 101 W HN 0.611 nan 8.180 nan 0.000 0.672 102 T N -3.160 111.625 114.554 0.386 0.000 2.678 102 T HA 0.396 4.746 4.350 0.000 0.000 0.260 102 T C -0.196 174.422 174.700 -0.137 0.000 0.932 102 T CA -0.505 61.639 62.100 0.074 0.000 1.043 102 T CB 1.468 70.291 68.868 -0.076 0.000 1.413 102 T HN 0.428 nan 8.240 nan 0.000 0.568 103 D N -0.818 119.358 120.400 -0.372 0.000 2.473 103 D HA 0.112 4.752 4.640 0.000 0.000 0.242 103 D C -0.103 175.770 176.300 -0.710 0.000 1.106 103 D CA -0.021 53.713 54.000 -0.443 0.000 0.854 103 D CB 0.579 41.312 40.800 -0.112 0.000 1.192 103 D HN 0.622 nan 8.370 nan 0.000 0.503 104 E N 0.916 120.784 120.200 -0.554 0.000 2.070 104 E HA 0.307 4.657 4.350 0.000 0.000 0.282 104 E C -0.807 175.563 176.600 -0.382 0.000 1.104 104 E CA -0.016 56.189 56.400 -0.325 0.000 0.876 104 E CB 0.526 30.149 29.700 -0.128 0.000 1.055 104 E HN 0.053 nan 8.360 nan 0.000 0.401 105 F N 0.828 120.860 119.950 0.137 0.000 2.492 105 F HA 0.196 4.723 4.527 0.000 0.000 0.327 105 F C 0.825 176.733 175.800 0.180 0.000 1.079 105 F CA -1.149 56.956 58.000 0.176 0.000 0.967 105 F CB 1.175 40.258 39.000 0.138 0.000 1.169 105 F HN 0.427 nan 8.300 nan 0.000 0.472 106 H N 1.372 120.661 119.070 0.364 0.000 2.848 106 H HA -0.012 4.544 4.556 0.000 0.000 0.341 106 H C 1.267 176.699 175.328 0.173 0.000 1.060 106 H CA 0.595 56.791 56.048 0.246 0.000 1.444 106 H CB 1.519 31.467 29.762 0.310 0.000 1.446 106 H HN 0.883 nan 8.280 nan 0.000 0.583 107 S N 3.183 118.642 115.700 -0.402 0.000 2.421 107 S HA -0.243 4.227 4.470 0.000 0.000 0.239 107 S C 0.756 175.233 174.600 -0.205 0.000 1.054 107 S CA 1.924 59.952 58.200 -0.286 0.000 1.035 107 S CB -0.103 62.909 63.200 -0.313 0.000 0.840 107 S HN 0.821 nan 8.310 nan 0.000 0.475 108 E N -0.109 119.953 120.200 -0.230 0.000 2.989 108 E HA 0.338 4.688 4.350 0.000 0.000 0.207 108 E C 0.538 177.168 176.600 0.048 0.000 0.989 108 E CA -0.237 56.147 56.400 -0.025 0.000 1.186 108 E CB 0.649 30.358 29.700 0.016 0.000 1.141 108 E HN 0.330 nan 8.360 nan 0.000 0.454 109 L N 1.748 122.987 121.223 0.027 0.000 2.313 109 L HA -0.056 4.284 4.340 0.000 0.000 0.214 109 L C 1.605 178.414 176.870 -0.101 0.000 1.119 109 L CA 1.570 56.362 54.840 -0.079 0.000 0.809 109 L CB 0.057 42.054 42.059 -0.103 0.000 0.933 109 L HN 0.167 nan 8.230 nan 0.000 0.449 110 D N -1.207 119.141 120.400 -0.086 0.000 2.371 110 D HA -0.182 4.458 4.640 0.000 0.000 0.234 110 D C 1.593 177.855 176.300 -0.064 0.000 1.049 110 D CA 0.316 54.258 54.000 -0.096 0.000 0.907 110 D CB -0.242 40.504 40.800 -0.091 0.000 0.891 110 D HN 0.382 nan 8.370 nan 0.000 0.531 111 R N -0.510 119.964 120.500 -0.043 0.000 2.297 111 R HA 0.118 4.458 4.340 0.000 0.000 0.197 111 R C 0.999 177.285 176.300 -0.024 0.000 0.943 111 R CA 0.644 56.730 56.100 -0.024 0.000 1.038 111 R CB 0.463 30.760 30.300 -0.004 0.000 0.957 111 R HN 0.153 nan 8.270 nan 0.000 0.484 112 T N -0.704 113.827 114.554 -0.038 0.000 3.250 112 T HA 0.264 4.614 4.350 0.000 0.000 0.265 112 T C 0.295 174.970 174.700 -0.043 0.000 0.973 112 T CA 0.015 62.098 62.100 -0.028 0.000 1.040 112 T CB 0.496 69.354 68.868 -0.017 0.000 1.167 112 T HN -0.094 nan 8.240 nan 0.000 0.471 113 L N 1.402 122.580 121.223 -0.074 0.000 2.332 113 L HA 0.585 4.925 4.340 0.000 0.000 0.269 113 L C -0.711 176.069 176.870 -0.150 0.000 1.016 113 L CA -1.087 53.691 54.840 -0.103 0.000 0.809 113 L CB 0.965 42.954 42.059 -0.117 0.000 1.280 113 L HN -0.041 nan 8.230 nan 0.000 0.447 114 D N 1.598 121.893 120.400 -0.175 0.000 2.524 114 D HA 0.200 4.840 4.640 0.000 0.000 0.222 114 D C -0.249 175.875 176.300 -0.294 0.000 1.142 114 D CA -0.118 53.769 54.000 -0.189 0.000 0.973 114 D CB 1.071 41.780 40.800 -0.152 0.000 1.025 114 D HN 0.090 nan 8.370 nan 0.000 0.519 115 V N 3.385 123.093 119.914 -0.344 0.000 2.752 115 V HA -0.061 4.059 4.120 0.000 0.000 0.306 115 V C -1.747 174.070 176.094 -0.462 0.000 1.099 115 V CA -0.722 61.246 62.300 -0.553 0.000 1.240 115 V CB -0.329 31.126 31.823 -0.613 0.000 0.887 115 V HN 0.316 nan 8.190 nan 0.000 0.499 116 P HA 0.187 nan 4.420 nan 0.000 0.267 116 P C 0.324 177.589 177.300 -0.058 0.000 1.205 116 P CA 0.032 62.948 63.100 -0.306 0.000 0.765 116 P CB 0.537 32.002 31.700 -0.392 0.000 0.828 117 E N 0.705 120.885 120.200 -0.034 0.000 2.447 117 E HA 0.079 4.429 4.350 0.000 0.000 0.204 117 E C -0.364 176.269 176.600 0.055 0.000 0.977 117 E CA 0.263 56.683 56.400 0.032 0.000 0.950 117 E CB 0.485 30.185 29.700 0.000 0.000 0.975 117 E HN 0.476 nan 8.360 nan 0.000 0.496 118 D N 0.256 120.682 120.400 0.044 0.000 2.478 118 D HA 0.201 4.841 4.640 0.000 0.000 0.240 118 D C -1.483 174.888 176.300 0.118 0.000 1.364 118 D CA -0.281 53.759 54.000 0.067 0.000 0.987 118 D CB 1.403 42.223 40.800 0.033 0.000 1.328 118 D HN 0.021 nan 8.370 nan 0.000 0.584 119 H N 0.423 119.505 119.070 0.020 0.000 2.851 119 H HA 0.317 4.873 4.556 0.000 0.000 0.372 119 H C -1.642 173.715 175.328 0.049 0.000 1.158 119 H CA -0.597 55.468 56.048 0.029 0.000 1.159 119 H CB 1.955 31.749 29.762 0.053 0.000 1.757 119 H HN 0.045 nan 8.280 nan 0.000 0.546 120 D N 4.943 125.048 120.400 -0.492 0.000 2.479 120 D HA 0.217 4.857 4.640 0.000 0.000 0.247 120 D C -1.928 174.025 176.300 -0.579 0.000 1.119 120 D CA -2.044 51.729 54.000 -0.379 0.000 0.922 120 D CB 1.438 42.135 40.800 -0.172 0.000 1.014 120 D HN 0.388 nan 8.370 nan 0.000 0.510 121 P HA -0.103 nan 4.420 nan 0.000 0.215 121 P C 0.536 177.782 177.300 -0.090 0.000 1.157 121 P CA 1.101 64.083 63.100 -0.197 0.000 0.868 121 P CB 0.498 32.185 31.700 -0.021 0.000 0.788 122 D N -0.374 119.981 120.400 -0.076 0.000 2.084 122 D HA -0.154 4.486 4.640 0.000 0.000 0.194 122 D C 2.096 178.377 176.300 -0.033 0.000 0.990 122 D CA 1.591 55.569 54.000 -0.038 0.000 0.826 122 D CB -0.997 39.785 40.800 -0.030 0.000 0.971 122 D HN 0.018 nan 8.370 nan 0.000 0.453 123 A N 0.989 123.779 122.820 -0.050 0.000 1.917 123 A HA -0.164 4.156 4.320 0.000 0.000 0.219 123 A C 2.274 179.853 177.584 -0.008 0.000 1.182 123 A CA 2.442 54.462 52.037 -0.029 0.000 0.633 123 A CB -1.124 17.854 19.000 -0.037 0.000 0.819 123 A HN 0.261 nan 8.150 nan 0.000 0.448 124 A N -0.614 122.199 122.820 -0.012 0.000 1.858 124 A HA -0.211 4.109 4.320 0.000 0.000 0.216 124 A C 2.053 179.659 177.584 0.036 0.000 1.190 124 A CA 1.890 53.952 52.037 0.043 0.000 0.617 124 A CB -0.701 18.363 19.000 0.108 0.000 0.827 124 A HN 0.668 nan 8.150 nan 0.000 0.443 125 E N -0.456 119.758 120.200 0.024 0.000 2.097 125 E HA -0.277 4.073 4.350 0.000 0.000 0.196 125 E C 2.044 178.657 176.600 0.023 0.000 1.000 125 E CA 1.547 57.960 56.400 0.022 0.000 0.804 125 E CB -0.146 29.561 29.700 0.013 0.000 0.740 125 E HN 0.757 nan 8.360 nan 0.000 0.454 126 E N 0.269 120.479 120.200 0.017 0.000 2.031 126 E HA -0.288 4.062 4.350 0.000 0.000 0.193 126 E C 2.209 178.826 176.600 0.027 0.000 0.994 126 E CA 1.422 57.833 56.400 0.019 0.000 0.800 126 E CB -0.109 29.597 29.700 0.010 0.000 0.752 126 E HN 0.293 nan 8.360 nan 0.000 0.447 127 Q N 0.412 120.228 119.800 0.027 0.000 2.152 127 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 127 Q C 2.153 178.177 176.000 0.041 0.000 0.985 127 Q CA 1.827 57.649 55.803 0.032 0.000 0.863 127 Q CB -0.116 28.642 28.738 0.032 0.000 0.904 127 Q HN 0.402 nan 8.270 nan 0.000 0.422 128 I N -0.021 120.573 120.570 0.041 0.000 2.202 128 I HA -0.266 3.904 4.170 0.000 0.000 0.242 128 I C 2.438 178.601 176.117 0.076 0.000 1.091 128 I CA 1.198 62.527 61.300 0.048 0.000 1.368 128 I CB -0.304 37.714 38.000 0.031 0.000 1.058 128 I HN 0.216 nan 8.210 nan 0.000 0.410 129 R N 0.677 121.222 120.500 0.074 0.000 2.120 129 R HA -0.149 4.191 4.340 0.000 0.000 0.234 129 R C 1.765 178.120 176.300 0.091 0.000 1.123 129 R CA 1.310 57.473 56.100 0.106 0.000 0.975 129 R CB -0.402 29.942 30.300 0.073 0.000 0.866 129 R HN 0.432 nan 8.270 nan 0.000 0.446 130 D N 0.940 121.375 120.400 0.058 0.000 2.117 130 D HA -0.098 4.542 4.640 0.000 0.000 0.198 130 D C 1.914 178.244 176.300 0.051 0.000 0.982 130 D CA 1.404 55.427 54.000 0.039 0.000 0.828 130 D CB -0.151 40.667 40.800 0.030 0.000 0.967 130 D HN 0.209 nan 8.370 nan 0.000 0.464 131 A N 0.861 123.723 122.820 0.071 0.000 1.908 131 A HA -0.257 4.063 4.320 0.000 0.000 0.218 131 A C 2.066 179.723 177.584 0.123 0.000 1.181 131 A CA 1.990 54.076 52.037 0.081 0.000 0.627 131 A CB -0.911 18.136 19.000 0.080 0.000 0.818 131 A HN 0.276 nan 8.150 nan 0.000 0.445 132 H N 0.089 119.171 119.070 0.019 0.000 2.353 132 H HA -0.060 4.496 4.556 0.000 0.000 0.300 132 H C 1.868 177.204 175.328 0.014 0.000 1.090 132 H CA 1.960 58.018 56.048 0.017 0.000 1.327 132 H CB -0.284 29.486 29.762 0.014 0.000 1.383 132 H HN 0.639 nan 8.280 nan 0.000 0.508 133 E N -0.229 119.916 120.200 -0.092 0.000 2.058 133 E HA -0.171 4.179 4.350 0.000 0.000 0.194 133 E C 2.225 178.773 176.600 -0.086 0.000 0.997 133 E CA 1.048 57.361 56.400 -0.146 0.000 0.801 133 E CB -0.192 29.469 29.700 -0.066 0.000 0.746 133 E HN 0.595 nan 8.360 nan 0.000 0.450 134 A N 0.251 123.058 122.820 -0.023 0.000 2.119 134 A HA 0.112 4.432 4.320 0.000 0.000 0.217 134 A C 1.716 179.306 177.584 0.010 0.000 1.153 134 A CA 0.990 53.026 52.037 -0.002 0.000 0.692 134 A CB -0.426 18.585 19.000 0.018 0.000 0.799 134 A HN 0.362 nan 8.150 nan 0.000 0.458 135 G N -0.561 108.254 108.800 0.025 0.000 2.225 135 G HA2 -0.196 3.764 3.960 0.000 0.000 0.264 135 G HA3 -0.196 3.764 3.960 0.000 0.000 0.264 135 G C -0.006 174.939 174.900 0.075 0.000 1.060 135 G CA 0.414 45.550 45.100 0.060 0.000 0.833 135 G HN 0.500 nan 8.290 nan 0.000 0.498 136 D N -0.841 119.610 120.400 0.085 0.000 2.433 136 D HA 0.109 4.749 4.640 0.000 0.000 0.211 136 D C 1.048 177.403 176.300 0.091 0.000 1.114 136 D CA -0.387 53.660 54.000 0.077 0.000 0.837 136 D CB 0.688 41.528 40.800 0.067 0.000 0.984 136 D HN 0.406 nan 8.370 nan 0.000 0.505 137 L N 2.208 123.499 121.223 0.112 0.000 2.433 137 L HA 0.347 4.687 4.340 0.000 0.000 0.275 137 L C 0.649 177.564 176.870 0.074 0.000 1.128 137 L CA 0.096 54.992 54.840 0.094 0.000 0.875 137 L CB 0.559 42.667 42.059 0.081 0.000 1.171 137 L HN -0.099 nan 8.230 nan 0.000 0.463 138 G N 3.871 112.729 108.800 0.095 0.000 2.547 138 G HA2 0.277 4.237 3.960 0.000 0.000 0.291 138 G HA3 0.277 4.237 3.960 0.000 0.000 0.291 138 G C -0.596 174.344 174.900 0.066 0.000 1.211 138 G CA -0.248 44.902 45.100 0.083 0.000 0.950 138 G HN 0.863 nan 8.290 nan 0.000 0.504 139 D N -1.112 119.293 120.400 0.008 0.000 2.404 139 D HA -0.087 4.553 4.640 0.000 0.000 0.229 139 D C -0.270 176.049 176.300 0.032 0.000 1.292 139 D CA 0.600 54.582 54.000 -0.029 0.000 0.887 139 D CB 0.392 41.131 40.800 -0.102 0.000 1.246 139 D HN 0.178 nan 8.370 nan 0.000 0.524 140 L N 0.063 121.268 121.223 -0.030 0.000 2.381 140 L HA 0.540 4.880 4.340 0.000 0.000 0.274 140 L C 0.325 177.147 176.870 -0.079 0.000 0.988 140 L CA -0.841 53.992 54.840 -0.011 0.000 0.824 140 L CB 1.737 43.763 42.059 -0.055 0.000 1.263 140 L HN 0.315 nan 8.230 nan 0.000 0.410 141 R N 3.564 124.050 120.500 -0.023 0.000 2.795 141 R HA 0.749 5.089 4.340 0.000 0.000 0.275 141 R C -1.407 174.837 176.300 -0.093 0.000 0.981 141 R CA -0.954 55.086 56.100 -0.099 0.000 0.917 141 R CB 2.513 32.785 30.300 -0.047 0.000 1.202 141 R HN 0.450 nan 8.270 nan 0.000 0.469 142 L N 2.898 124.037 121.223 -0.139 0.000 2.296 142 L HA 0.435 4.775 4.340 0.000 0.000 0.286 142 L C -0.117 176.681 176.870 -0.120 0.000 1.023 142 L CA -1.086 53.659 54.840 -0.159 0.000 0.812 142 L CB 1.321 43.262 42.059 -0.197 0.000 1.223 142 L HN 0.376 nan 8.230 nan 0.000 0.421 143 I N 2.738 123.206 120.570 -0.171 0.000 2.517 143 I HA 0.111 4.281 4.170 0.000 0.000 0.285 143 I C 0.452 176.526 176.117 -0.071 0.000 1.106 143 I CA 0.614 61.842 61.300 -0.120 0.000 1.402 143 I CB 0.439 38.288 38.000 -0.251 0.000 1.399 143 I HN 0.613 nan 8.210 nan 0.000 0.535 144 T N 6.659 121.231 114.554 0.030 0.000 2.908 144 T HA 0.555 4.905 4.350 0.000 0.000 0.290 144 T C -0.308 174.479 174.700 0.143 0.000 1.034 144 T CA -0.557 61.587 62.100 0.074 0.000 1.010 144 T CB 2.212 71.135 68.868 0.093 0.000 1.068 144 T HN 0.690 nan 8.240 nan 0.000 0.481 145 H N -0.536 118.576 119.070 0.070 0.000 2.980 145 H HA 0.662 5.218 4.556 0.000 0.000 0.367 145 H C -0.865 174.472 175.328 0.015 0.000 1.206 145 H CA -0.892 55.188 56.048 0.053 0.000 1.126 145 H CB 1.452 31.265 29.762 0.085 0.000 1.838 145 H HN 0.706 nan 8.280 nan 0.000 0.552 146 T N -0.872 113.784 114.554 0.170 0.000 2.897 146 T HA 0.468 4.818 4.350 0.000 0.000 0.278 146 T C 0.063 174.864 174.700 0.169 0.000 0.981 146 T CA -0.784 61.360 62.100 0.073 0.000 0.973 146 T CB 1.294 70.258 68.868 0.159 0.000 1.092 146 T HN 0.355 nan 8.240 nan 0.000 0.543 147 V N 2.540 122.475 119.914 0.036 0.000 2.271 147 V HA 0.274 4.394 4.120 0.000 0.000 0.259 147 V C -1.850 174.234 176.094 -0.017 0.000 1.030 147 V CA -1.507 60.750 62.300 -0.071 0.000 0.957 147 V CB 0.340 32.027 31.823 -0.226 0.000 1.186 147 V HN 0.714 nan 8.190 nan 0.000 0.471 148 P HA -0.185 nan 4.420 nan 0.000 0.217 148 P C 1.366 178.604 177.300 -0.104 0.000 1.148 148 P CA 1.282 64.283 63.100 -0.165 0.000 0.834 148 P CB 0.356 31.973 31.700 -0.138 0.000 0.783 149 D N -0.854 119.545 120.400 -0.003 0.000 2.263 149 D HA -0.124 4.516 4.640 0.000 0.000 0.208 149 D C 1.765 178.078 176.300 0.022 0.000 0.971 149 D CA 1.121 55.142 54.000 0.035 0.000 0.867 149 D CB -0.514 40.370 40.800 0.141 0.000 0.929 149 D HN 0.033 nan 8.370 nan 0.000 0.492 150 A N -0.534 122.294 122.820 0.013 0.000 2.167 150 A HA 0.130 4.450 4.320 0.000 0.000 0.214 150 A C 0.712 178.303 177.584 0.013 0.000 1.151 150 A CA 0.266 52.318 52.037 0.025 0.000 0.735 150 A CB 0.347 19.365 19.000 0.029 0.000 0.802 150 A HN 0.086 nan 8.150 nan 0.000 0.467 151 V N 0.704 120.598 119.914 -0.033 0.000 2.284 151 V HA 0.198 4.319 4.120 0.000 0.000 0.274 151 V C -1.901 174.138 176.094 -0.092 0.000 1.023 151 V CA -1.082 61.192 62.300 -0.044 0.000 0.808 151 V CB 1.213 32.989 31.823 -0.079 0.000 1.035 151 V HN 0.155 nan 8.190 nan 0.000 0.445 152 P HA -0.126 nan 4.420 nan 0.000 0.215 152 P C 1.750 178.951 177.300 -0.165 0.000 1.157 152 P CA 1.388 64.436 63.100 -0.088 0.000 0.874 152 P CB 0.248 31.917 31.700 -0.052 0.000 0.790 153 S N -1.206 114.335 115.700 -0.265 0.000 2.442 153 S HA -0.043 4.427 4.470 0.000 0.000 0.236 153 S C 0.920 175.243 174.600 -0.463 0.000 1.007 153 S CA 0.634 58.519 58.200 -0.525 0.000 0.965 153 S CB -0.618 61.850 63.200 -1.219 0.000 0.773 153 S HN -0.046 nan 8.310 nan 0.000 0.504 154 V N 3.214 122.947 119.914 -0.301 0.000 2.333 154 V HA 0.185 4.305 4.120 0.000 0.000 0.274 154 V C -1.550 174.445 176.094 -0.165 0.000 1.028 154 V CA -1.649 60.521 62.300 -0.217 0.000 0.851 154 V CB 1.083 32.724 31.823 -0.304 0.000 1.000 154 V HN 0.106 nan 8.190 nan 0.000 0.456 155 P HA -0.175 nan 4.420 nan 0.000 0.216 155 P C 0.457 177.721 177.300 -0.059 0.000 1.157 155 P CA 1.166 64.224 63.100 -0.072 0.000 0.880 155 P CB 0.046 31.719 31.700 -0.045 0.000 0.791 156 K N 0.060 120.424 120.400 -0.061 0.000 2.380 156 K HA 0.079 4.399 4.320 0.000 0.000 0.267 156 K C 0.436 177.011 176.600 -0.041 0.000 0.990 156 K CA 0.293 56.559 56.287 -0.036 0.000 0.946 156 K CB 0.794 33.288 32.500 -0.009 0.000 0.937 156 K HN 0.003 nan 8.250 nan 0.000 0.491 157 K N 0.639 121.039 120.400 -0.001 0.000 2.462 157 K HA 0.040 4.360 4.320 0.000 0.000 0.201 157 K C 0.052 176.687 176.600 0.058 0.000 1.268 157 K CA -0.182 56.123 56.287 0.030 0.000 0.933 157 K CB 0.555 33.076 32.500 0.034 0.000 1.162 157 K HN 0.478 nan 8.250 nan 0.000 0.527 158 K N 3.372 123.797 120.400 0.042 0.000 2.430 158 K HA 0.042 4.362 4.320 0.000 0.000 0.280 158 K C -2.596 174.046 176.600 0.071 0.000 1.063 158 K CA -1.322 54.992 56.287 0.046 0.000 1.071 158 K CB 0.351 32.872 32.500 0.035 0.000 0.899 158 K HN -0.185 nan 8.250 nan 0.000 0.473 159 P HA 0.069 nan 4.420 nan 0.000 0.272 159 P C -1.207 176.168 177.300 0.125 0.000 1.223 159 P CA -0.179 62.997 63.100 0.127 0.000 0.784 159 P CB 0.612 32.365 31.700 0.089 0.000 0.923 160 D N 0.889 121.394 120.400 0.175 0.000 2.280 160 D HA 0.243 4.883 4.640 0.000 0.000 0.236 160 D C -0.425 175.953 176.300 0.131 0.000 1.082 160 D CA -0.116 53.960 54.000 0.127 0.000 0.834 160 D CB 1.254 42.118 40.800 0.106 0.000 1.100 160 D HN -0.013 nan 8.370 nan 0.000 0.486 161 V N 4.232 124.213 119.914 0.112 0.000 2.427 161 V HA 0.542 4.662 4.120 0.000 0.000 0.286 161 V C 0.452 176.607 176.094 0.102 0.000 1.034 161 V CA -0.499 61.881 62.300 0.133 0.000 0.893 161 V CB 1.346 33.246 31.823 0.129 0.000 0.982 161 V HN 0.508 nan 8.190 nan 0.000 0.452 162 M N 2.554 122.220 119.600 0.111 0.000 2.465 162 M HA 0.635 5.115 4.480 0.000 0.000 0.284 162 M C -1.184 175.201 176.300 0.143 0.000 1.212 162 M CA -0.600 54.770 55.300 0.116 0.000 0.910 162 M CB 2.289 34.947 32.600 0.097 0.000 1.725 162 M HN 0.653 nan 8.290 nan 0.000 0.477 163 E N 1.632 121.938 120.200 0.177 0.000 2.227 163 E HA 0.543 4.893 4.350 0.000 0.000 0.282 163 E C -1.226 175.519 176.600 0.242 0.000 1.015 163 E CA -0.077 56.425 56.400 0.170 0.000 0.823 163 E CB 1.290 31.104 29.700 0.191 0.000 1.081 163 E HN 0.740 nan 8.360 nan 0.000 0.396 164 T N 4.326 118.921 114.554 0.068 0.000 2.848 164 T HA 0.283 4.633 4.350 0.000 0.000 0.285 164 T C -0.305 174.089 174.700 -0.511 0.000 0.995 164 T CA -0.678 61.345 62.100 -0.129 0.000 0.970 164 T CB 1.260 70.170 68.868 0.070 0.000 0.976 164 T HN 0.471 nan 8.240 nan 0.000 0.441 165 R N 1.981 121.721 120.500 -1.267 0.000 2.594 165 R HA 0.465 4.805 4.340 0.000 0.000 0.272 165 R C -1.017 174.939 176.300 -0.573 0.000 1.074 165 R CA -0.245 55.250 56.100 -1.008 0.000 1.105 165 R CB 0.352 29.682 30.300 -1.615 0.000 1.008 165 R HN 0.411 nan 8.270 nan 0.000 0.472 166 V N 3.720 123.421 119.914 -0.354 0.000 2.313 166 V HA 0.410 4.530 4.120 0.000 0.000 0.278 166 V C 0.398 176.399 176.094 -0.154 0.000 1.017 166 V CA -0.612 61.565 62.300 -0.206 0.000 0.823 166 V CB 1.324 33.062 31.823 -0.143 0.000 1.010 166 V HN 0.935 nan 8.190 nan 0.000 0.443 167 G N 2.691 111.413 108.800 -0.129 0.000 2.343 167 G HA2 0.736 4.696 3.960 0.000 0.000 0.319 167 G HA3 0.736 4.696 3.960 0.000 0.000 0.319 167 G C -0.059 174.799 174.900 -0.069 0.000 1.126 167 G CA -0.014 45.031 45.100 -0.091 0.000 0.889 167 G HN 1.029 nan 8.290 nan 0.000 0.457 168 G N 0.087 108.849 108.800 -0.062 0.000 2.788 168 G HA2 0.620 4.580 3.960 0.000 0.000 0.293 168 G HA3 0.620 4.580 3.960 0.000 0.000 0.293 168 G C 0.758 175.623 174.900 -0.060 0.000 1.392 168 G CA 0.334 45.392 45.100 -0.069 0.000 0.810 168 G HN 0.906 nan 8.290 nan 0.000 0.508 169 G N 0.278 109.039 108.800 -0.065 0.000 2.942 169 G HA2 0.212 4.172 3.960 0.000 0.000 0.199 169 G HA3 0.212 4.172 3.960 0.000 0.000 0.199 169 G C 1.267 176.146 174.900 -0.034 0.000 1.440 169 G CA 1.946 47.017 45.100 -0.048 0.000 0.815 169 G HN 1.687 nan 8.290 nan 0.000 0.675 170 S N -0.579 115.105 115.700 -0.026 0.000 2.669 170 S HA 0.337 4.807 4.470 0.000 0.000 0.270 170 S C 1.547 176.128 174.600 -0.032 0.000 1.225 170 S CA 0.082 58.275 58.200 -0.012 0.000 0.991 170 S CB 1.651 64.858 63.200 0.011 0.000 0.987 170 S HN 0.997 nan 8.310 nan 0.000 0.552 171 V N -0.416 119.472 119.914 -0.044 0.000 2.358 171 V HA -0.081 4.039 4.120 0.000 0.000 0.246 171 V C 2.282 178.274 176.094 -0.170 0.000 1.047 171 V CA 1.869 64.085 62.300 -0.140 0.000 1.035 171 V CB -1.897 29.787 31.823 -0.233 0.000 0.658 171 V HN 0.821 nan 8.190 nan 0.000 0.452 172 S N 0.446 116.106 115.700 -0.066 0.000 2.348 172 S HA -0.212 4.258 4.470 0.000 0.000 0.221 172 S C 1.841 176.440 174.600 -0.002 0.000 1.033 172 S CA 1.822 60.029 58.200 0.012 0.000 1.010 172 S CB -0.607 62.676 63.200 0.138 0.000 0.891 172 S HN 0.691 nan 8.310 nan 0.000 0.442 173 D N 1.287 121.687 120.400 -0.000 0.000 2.104 173 D HA -0.144 4.496 4.640 0.000 0.000 0.194 173 D C 2.246 178.549 176.300 0.005 0.000 0.994 173 D CA 1.276 55.274 54.000 -0.003 0.000 0.830 173 D CB -0.152 40.637 40.800 -0.018 0.000 0.959 173 D HN 0.501 nan 8.370 nan 0.000 0.452 174 R N 1.074 121.567 120.500 -0.011 0.000 2.148 174 R HA 0.008 4.348 4.340 0.000 0.000 0.223 174 R C 2.542 178.853 176.300 0.018 0.000 1.088 174 R CA 0.490 56.605 56.100 0.026 0.000 0.985 174 R CB -0.754 29.540 30.300 -0.010 0.000 0.880 174 R HN 0.188 nan 8.270 nan 0.000 0.451 175 L N 1.287 122.489 121.223 -0.036 0.000 2.017 175 L HA -0.181 4.159 4.340 0.000 0.000 0.208 175 L C 1.431 178.286 176.870 -0.025 0.000 1.073 175 L CA 1.869 56.677 54.840 -0.054 0.000 0.745 175 L CB -0.367 41.639 42.059 -0.087 0.000 0.894 175 L HN 0.212 nan 8.230 nan 0.000 0.432 176 D N -0.919 119.481 120.400 0.001 0.000 2.104 176 D HA -0.282 4.358 4.640 0.000 0.000 0.194 176 D C 1.982 178.300 176.300 0.030 0.000 0.994 176 D CA 1.789 55.797 54.000 0.014 0.000 0.830 176 D CB -0.362 40.453 40.800 0.025 0.000 0.959 176 D HN 0.528 nan 8.370 nan 0.000 0.452 177 H N 1.052 120.090 119.070 -0.053 0.000 2.390 177 H HA -0.089 4.467 4.556 0.000 0.000 0.298 177 H C 1.788 177.072 175.328 -0.072 0.000 1.106 177 H CA 2.042 58.054 56.048 -0.061 0.000 1.297 177 H CB -0.247 29.474 29.762 -0.069 0.000 1.375 177 H HN 0.088 nan 8.280 nan 0.000 0.509 178 A N 0.693 123.412 122.820 -0.169 0.000 1.835 178 A HA -0.097 4.223 4.320 0.000 0.000 0.215 178 A C 2.675 180.137 177.584 -0.202 0.000 1.199 178 A CA 1.519 53.408 52.037 -0.246 0.000 0.615 178 A CB -1.092 17.818 19.000 -0.149 0.000 0.838 178 A HN 0.453 nan 8.150 nan 0.000 0.444 179 L N -0.185 120.968 121.223 -0.117 0.000 2.021 179 L HA -0.303 4.037 4.340 0.000 0.000 0.215 179 L C 2.299 179.116 176.870 -0.089 0.000 1.074 179 L CA 1.824 56.614 54.840 -0.083 0.000 0.760 179 L CB -0.938 41.096 42.059 -0.042 0.000 0.889 179 L HN 0.418 nan 8.230 nan 0.000 0.433 180 D N 0.214 120.560 120.400 -0.091 0.000 2.092 180 D HA -0.193 4.447 4.640 0.000 0.000 0.193 180 D C 2.257 178.491 176.300 -0.109 0.000 0.994 180 D CA 1.532 55.488 54.000 -0.074 0.000 0.828 180 D CB -0.177 40.601 40.800 -0.036 0.000 0.963 180 D HN 0.365 nan 8.370 nan 0.000 0.450 181 I N 0.866 121.315 120.570 -0.202 0.000 2.091 181 I HA -0.271 3.899 4.170 0.000 0.000 0.239 181 I C 2.615 178.649 176.117 -0.138 0.000 1.061 181 I CA 0.858 62.038 61.300 -0.201 0.000 1.317 181 I CB -0.577 37.225 38.000 -0.331 0.000 1.031 181 I HN -0.106 nan 8.210 nan 0.000 0.401 182 V N 0.918 120.742 119.914 -0.150 0.000 2.219 182 V HA -0.295 3.825 4.120 0.000 0.000 0.248 182 V C 2.565 178.620 176.094 -0.066 0.000 1.053 182 V CA 2.033 64.266 62.300 -0.111 0.000 1.009 182 V CB -0.809 30.942 31.823 -0.121 0.000 0.636 182 V HN 0.421 nan 8.190 nan 0.000 0.445 183 E N 0.313 120.481 120.200 -0.053 0.000 2.136 183 E HA -0.274 4.076 4.350 0.000 0.000 0.208 183 E C 1.851 178.432 176.600 -0.031 0.000 1.035 183 E CA 1.897 58.278 56.400 -0.031 0.000 0.838 183 E CB -0.773 28.913 29.700 -0.025 0.000 0.748 183 E HN 0.690 nan 8.360 nan 0.000 0.459 184 D N -0.743 119.638 120.400 -0.032 0.000 2.157 184 D HA -0.152 4.488 4.640 0.000 0.000 0.197 184 D C 1.660 177.949 176.300 -0.019 0.000 0.995 184 D CA 2.120 56.108 54.000 -0.021 0.000 0.860 184 D CB -0.223 40.568 40.800 -0.015 0.000 1.016 184 D HN 0.438 nan 8.370 nan 0.000 0.452 185 G N -2.858 105.935 108.800 -0.011 0.000 3.988 185 G HA2 0.323 4.283 3.960 0.000 0.000 0.195 185 G HA3 0.323 4.283 3.960 0.000 0.000 0.195 185 G C 0.989 175.903 174.900 0.025 0.000 1.060 185 G CA 0.710 45.811 45.100 0.002 0.000 0.847 185 G HN 0.598 nan 8.290 nan 0.000 0.515 186 G N 0.468 109.271 108.800 0.006 0.000 2.212 186 G HA2 -0.318 3.642 3.960 0.000 0.000 0.266 186 G HA3 -0.318 3.642 3.960 0.000 0.000 0.266 186 G C 0.264 175.245 174.900 0.136 0.000 0.978 186 G CA 0.831 45.938 45.100 0.012 0.000 0.632 186 G HN 0.915 nan 8.290 nan 0.000 0.537 187 E N 1.923 122.198 120.200 0.125 0.000 2.498 187 E HA 0.315 4.665 4.350 0.000 0.000 0.252 187 E C 0.621 177.355 176.600 0.224 0.000 1.025 187 E CA -0.008 56.487 56.400 0.157 0.000 0.938 187 E CB 0.056 29.803 29.700 0.077 0.000 0.947 187 E HN 0.692 nan 8.360 nan 0.000 0.478 188 H N 1.493 120.597 119.070 0.057 0.000 3.008 188 H HA 0.789 5.345 4.556 0.000 0.000 0.354 188 H C -1.611 173.778 175.328 0.102 0.000 1.252 188 H CA -1.035 55.049 56.048 0.059 0.000 1.117 188 H CB 1.135 30.937 29.762 0.067 0.000 1.857 188 H HN 0.427 nan 8.280 nan 0.000 0.547 189 A N 1.253 124.022 122.820 -0.085 0.000 2.527 189 A HA 0.438 4.758 4.320 0.000 0.000 0.293 189 A C 1.126 178.290 177.584 -0.700 0.000 1.117 189 A CA -0.463 51.361 52.037 -0.355 0.000 0.723 189 A CB 1.871 20.760 19.000 -0.185 0.000 1.313 189 A HN 0.795 nan 8.150 nan 0.000 0.411 190 M N 1.219 120.146 119.600 -1.122 0.000 2.116 190 M HA -0.239 4.241 4.480 0.000 0.000 0.255 190 M C 1.465 177.544 176.300 -0.369 0.000 1.075 190 M CA 2.480 57.239 55.300 -0.901 0.000 1.087 190 M CB -0.486 31.750 32.600 -0.606 0.000 1.340 190 M HN 0.817 nan 8.290 nan 0.000 0.402 191 N N 0.601 119.130 118.700 -0.286 0.000 2.094 191 N HA -0.186 4.554 4.740 0.000 0.000 0.191 191 N C 1.159 176.582 175.510 -0.146 0.000 1.023 191 N CA 1.906 54.852 53.050 -0.173 0.000 0.857 191 N CB -0.860 37.542 38.487 -0.141 0.000 1.013 191 N HN 0.508 nan 8.380 nan 0.000 0.426 192 D N 0.234 120.542 120.400 -0.153 0.000 2.351 192 D HA -0.034 4.606 4.640 0.000 0.000 0.216 192 D C 1.756 177.979 176.300 -0.128 0.000 0.968 192 D CA 0.600 54.539 54.000 -0.101 0.000 0.899 192 D CB 0.184 40.962 40.800 -0.038 0.000 0.907 192 D HN 0.441 nan 8.370 nan 0.000 0.514 193 I N -1.900 118.557 120.570 -0.188 0.000 4.033 193 I HA 0.057 4.227 4.170 0.000 0.000 0.296 193 I C 0.055 175.830 176.117 -0.570 0.000 1.210 193 I CA 0.068 61.161 61.300 -0.345 0.000 1.341 193 I CB 0.564 38.375 38.000 -0.315 0.000 1.369 193 I HN -0.252 nan 8.210 nan 0.000 0.453 194 F N 0.997 120.857 119.950 -0.152 0.000 2.507 194 F HA 0.595 5.122 4.527 0.000 0.000 0.327 194 F C 0.218 175.933 175.800 -0.141 0.000 1.068 194 F CA -0.806 57.114 58.000 -0.133 0.000 0.965 194 F CB 1.296 40.197 39.000 -0.165 0.000 1.192 194 F HN -0.194 nan 8.300 nan 0.000 0.476 195 R N 1.593 122.131 120.500 0.063 0.000 2.561 195 R HA 0.789 5.129 4.340 0.000 0.000 0.297 195 R C -1.154 175.142 176.300 -0.007 0.000 0.969 195 R CA -0.692 55.404 56.100 -0.006 0.000 0.879 195 R CB 1.473 31.754 30.300 -0.030 0.000 1.178 195 R HN 0.817 nan 8.270 nan 0.000 0.445 196 A N 2.616 125.411 122.820 -0.041 0.000 2.580 196 A HA 0.367 4.687 4.320 0.000 0.000 0.244 196 A C 1.286 178.832 177.584 -0.063 0.000 1.045 196 A CA 1.232 53.235 52.037 -0.057 0.000 0.761 196 A CB -0.801 18.163 19.000 -0.059 0.000 0.962 196 A HN 1.517 nan 8.150 nan 0.000 0.512 197 G N 1.900 110.641 108.800 -0.100 0.000 2.316 197 G HA2 -0.157 3.803 3.960 0.000 0.000 0.203 197 G HA3 -0.157 3.803 3.960 0.000 0.000 0.203 197 G C 0.084 174.841 174.900 -0.238 0.000 0.999 197 G CA 0.187 45.202 45.100 -0.143 0.000 0.649 197 G HN 0.826 nan 8.290 nan 0.000 0.489 198 E N -0.242 119.871 120.200 -0.145 0.000 2.374 198 E HA 0.509 4.859 4.350 0.000 0.000 0.260 198 E C -0.694 175.775 176.600 -0.218 0.000 1.101 198 E CA -0.478 55.860 56.400 -0.103 0.000 0.907 198 E CB 0.692 30.434 29.700 0.070 0.000 1.014 198 E HN 0.365 nan 8.360 nan 0.000 0.427 199 Y N 0.133 120.499 120.300 0.110 0.000 2.323 199 Y HA 0.474 5.024 4.550 0.000 0.000 0.331 199 Y C 0.252 176.247 175.900 0.159 0.000 1.092 199 Y CA -0.546 57.618 58.100 0.107 0.000 1.150 199 Y CB 1.569 40.074 38.460 0.076 0.000 1.200 199 Y HN 0.464 nan 8.280 nan 0.000 0.472 200 A N 2.340 125.330 122.820 0.284 0.000 2.454 200 A HA 0.615 4.935 4.320 0.000 0.000 0.302 200 A C -1.518 176.187 177.584 0.201 0.000 1.079 200 A CA -0.954 51.246 52.037 0.272 0.000 0.731 200 A CB 1.118 20.228 19.000 0.183 0.000 1.299 200 A HN 0.631 nan 8.150 nan 0.000 0.413 201 D N 1.270 121.770 120.400 0.167 0.000 2.280 201 D HA 0.444 5.084 4.640 0.000 0.000 0.236 201 D C -0.715 175.669 176.300 0.139 0.000 1.082 201 D CA 0.097 54.170 54.000 0.121 0.000 0.834 201 D CB 1.746 42.593 40.800 0.077 0.000 1.100 201 D HN 0.145 nan 8.370 nan 0.000 0.486 202 V N 2.048 121.992 119.914 0.050 0.000 2.350 202 V HA 0.596 4.716 4.120 0.000 0.000 0.276 202 V C 0.469 176.517 176.094 -0.077 0.000 1.028 202 V CA -0.687 61.551 62.300 -0.102 0.000 0.860 202 V CB 1.080 32.760 31.823 -0.238 0.000 0.990 202 V HN 0.639 nan 8.190 nan 0.000 0.453 203 A N 3.831 126.574 122.820 -0.129 0.000 2.294 203 A HA 1.041 5.361 4.320 0.000 0.000 0.330 203 A C 0.309 177.705 177.584 -0.313 0.000 1.133 203 A CA 0.002 51.885 52.037 -0.258 0.000 0.836 203 A CB 1.674 20.330 19.000 -0.573 0.000 1.190 203 A HN 1.426 nan 8.150 nan 0.000 0.492 204 G N -1.331 107.308 108.800 -0.268 0.000 2.355 204 G HA2 0.493 4.453 3.960 0.000 0.000 0.296 204 G HA3 0.493 4.453 3.960 0.000 0.000 0.296 204 G C -1.641 173.127 174.900 -0.219 0.000 1.507 204 G CA -0.483 44.466 45.100 -0.252 0.000 0.823 204 G HN 1.047 nan 8.290 nan 0.000 0.569 205 V N 2.232 122.001 119.914 -0.243 0.000 2.408 205 V HA 0.438 4.558 4.120 0.000 0.000 0.267 205 V C 1.441 177.397 176.094 -0.229 0.000 1.047 205 V CA 0.214 62.336 62.300 -0.297 0.000 0.937 205 V CB 0.528 32.058 31.823 -0.488 0.000 0.999 205 V HN 1.173 nan 8.190 nan 0.000 0.472 206 T N 3.345 117.793 114.554 -0.178 0.000 2.663 206 T HA 0.098 4.448 4.350 0.000 0.000 0.325 206 T C 0.160 174.809 174.700 -0.084 0.000 1.059 206 T CA -0.426 61.603 62.100 -0.120 0.000 1.039 206 T CB 0.215 69.025 68.868 -0.096 0.000 0.996 206 T HN 0.587 nan 8.240 nan 0.000 0.539 207 K N 1.039 121.408 120.400 -0.051 0.000 2.379 207 K HA 0.380 4.700 4.320 0.000 0.000 0.284 207 K C 0.899 177.493 176.600 -0.010 0.000 1.044 207 K CA -0.244 56.036 56.287 -0.010 0.000 0.974 207 K CB 0.396 32.884 32.500 -0.019 0.000 0.962 207 K HN 0.786 nan 8.250 nan 0.000 0.474 208 G N 2.276 111.104 108.800 0.046 0.000 2.442 208 G HA2 0.034 3.994 3.960 0.000 0.000 0.249 208 G HA3 0.034 3.994 3.960 0.000 0.000 0.249 208 G C -0.014 174.862 174.900 -0.041 0.000 1.263 208 G CA -0.409 44.693 45.100 0.003 0.000 0.846 208 G HN 0.647 nan 8.290 nan 0.000 0.555 209 K N 1.555 121.920 120.400 -0.059 0.000 2.533 209 K HA 0.337 4.657 4.320 0.000 0.000 0.202 209 K C 1.210 177.783 176.600 -0.044 0.000 1.096 209 K CA 0.085 56.343 56.287 -0.047 0.000 1.056 209 K CB 0.987 33.461 32.500 -0.043 0.000 0.890 209 K HN 0.980 nan 8.250 nan 0.000 0.552 210 G N 1.970 110.736 108.800 -0.057 0.000 2.552 210 G HA2 -0.345 3.615 3.960 0.000 0.000 0.265 210 G HA3 -0.345 3.615 3.960 0.000 0.000 0.265 210 G C -0.016 174.871 174.900 -0.022 0.000 1.234 210 G CA 0.022 45.094 45.100 -0.046 0.000 0.944 210 G HN 0.275 nan 8.290 nan 0.000 0.568 211 T N -1.125 113.424 114.554 -0.009 0.000 2.889 211 T HA 0.708 5.058 4.350 0.000 0.000 0.291 211 T C -0.197 174.510 174.700 0.011 0.000 0.995 211 T CA -0.137 61.970 62.100 0.012 0.000 1.092 211 T CB 2.023 70.901 68.868 0.017 0.000 0.954 211 T HN 0.785 nan 8.240 nan 0.000 0.506 212 Q N 0.797 120.610 119.800 0.023 0.000 2.544 212 Q HA 0.601 4.941 4.340 0.000 0.000 0.291 212 Q C 0.184 176.214 176.000 0.050 0.000 1.068 212 Q CA -0.834 54.983 55.803 0.022 0.000 0.785 212 Q CB 2.085 30.825 28.738 0.003 0.000 1.481 212 Q HN 0.983 nan 8.270 nan 0.000 0.430 213 G N 0.367 109.200 108.800 0.054 0.000 2.580 213 G HA2 0.364 4.324 3.960 0.000 0.000 0.278 213 G HA3 0.364 4.324 3.960 0.000 0.000 0.278 213 G C -1.912 173.066 174.900 0.130 0.000 1.212 213 G CA -1.042 44.108 45.100 0.084 0.000 0.939 213 G HN 0.292 nan 8.290 nan 0.000 0.513 214 P HA -0.103 nan 4.420 nan 0.000 0.215 214 P C 2.141 179.573 177.300 0.221 0.000 1.153 214 P CA 0.534 63.797 63.100 0.273 0.000 0.853 214 P CB 0.127 31.934 31.700 0.179 0.000 0.788 215 V N 0.479 120.473 119.914 0.134 0.000 2.255 215 V HA -0.286 3.834 4.120 0.000 0.000 0.247 215 V C 2.496 178.636 176.094 0.076 0.000 1.051 215 V CA 2.110 64.469 62.300 0.099 0.000 1.018 215 V CB -0.948 30.918 31.823 0.072 0.000 0.641 215 V HN 0.167 nan 8.190 nan 0.000 0.445 216 K N -0.311 120.120 120.400 0.052 0.000 2.076 216 K HA -0.120 4.200 4.320 0.000 0.000 0.204 216 K C 2.435 179.020 176.600 -0.026 0.000 1.051 216 K CA 1.050 57.345 56.287 0.013 0.000 0.949 216 K CB -0.096 32.405 32.500 0.003 0.000 0.726 216 K HN 0.238 nan 8.250 nan 0.000 0.443 217 R N -0.836 119.646 120.500 -0.030 0.000 2.075 217 R HA -0.113 4.227 4.340 0.000 0.000 0.232 217 R C 1.025 177.069 176.300 -0.425 0.000 1.126 217 R CA 1.773 57.749 56.100 -0.208 0.000 0.963 217 R CB -0.002 30.193 30.300 -0.175 0.000 0.858 217 R HN 0.306 nan 8.270 nan 0.000 0.435 218 W N -1.639 119.665 121.300 0.008 0.000 2.865 218 W HA 0.350 5.010 4.660 0.000 0.000 0.300 218 W C 0.804 177.324 176.519 0.002 0.000 1.096 218 W CA 0.369 57.716 57.345 0.004 0.000 1.524 218 W CB 0.786 30.251 29.460 0.009 0.000 0.991 218 W HN 0.274 nan 8.180 nan 0.000 0.571 219 G N 1.561 110.476 108.800 0.191 0.000 2.171 219 G HA2 -0.201 3.759 3.960 0.000 0.000 0.238 219 G HA3 -0.201 3.759 3.960 0.000 0.000 0.238 219 G C 0.060 175.030 174.900 0.117 0.000 1.039 219 G CA -0.056 45.116 45.100 0.120 0.000 0.759 219 G HN 0.390 nan 8.290 nan 0.000 0.501 220 V N -2.692 117.301 119.914 0.132 0.000 3.133 220 V HA 0.696 4.816 4.120 0.000 0.000 0.305 220 V C 0.834 176.969 176.094 0.068 0.000 1.084 220 V CA -0.572 61.781 62.300 0.089 0.000 1.089 220 V CB 0.974 32.846 31.823 0.082 0.000 1.073 220 V HN 0.472 nan 8.190 nan 0.000 0.477 221 Q N 0.890 120.720 119.800 0.050 0.000 2.526 221 Q HA 0.388 4.728 4.340 0.000 0.000 0.207 221 Q C -0.422 175.609 176.000 0.052 0.000 1.078 221 Q CA -0.432 55.398 55.803 0.046 0.000 1.041 221 Q CB 0.616 29.377 28.738 0.037 0.000 1.228 221 Q HN 0.721 nan 8.270 nan 0.000 0.603 222 K N 0.635 121.067 120.400 0.054 0.000 2.168 222 K HA 0.383 4.703 4.320 0.000 0.000 0.239 222 K C -0.363 176.280 176.600 0.071 0.000 0.999 222 K CA -0.998 55.327 56.287 0.063 0.000 0.900 222 K CB 0.868 33.404 32.500 0.060 0.000 1.111 222 K HN 0.292 nan 8.250 nan 0.000 0.452 223 R N 1.725 122.281 120.500 0.093 0.000 2.623 223 R HA 0.085 4.425 4.340 0.000 0.000 0.271 223 R C 0.118 176.493 176.300 0.124 0.000 1.043 223 R CA 0.242 56.411 56.100 0.116 0.000 1.083 223 R CB 0.184 30.586 30.300 0.169 0.000 0.974 223 R HN 0.380 nan 8.270 nan 0.000 0.436 224 K N 0.545 121.039 120.400 0.158 0.000 2.211 224 K HA 0.428 4.748 4.320 0.000 0.000 0.237 224 K C 0.869 177.550 176.600 0.135 0.000 1.002 224 K CA -0.111 56.256 56.287 0.133 0.000 0.885 224 K CB 1.208 33.777 32.500 0.115 0.000 1.136 224 K HN 0.706 nan 8.250 nan 0.000 0.448 225 G N 1.696 110.531 108.800 0.057 0.000 2.661 225 G HA2 -0.422 3.538 3.960 0.000 0.000 0.327 225 G HA3 -0.422 3.538 3.960 0.000 0.000 0.327 225 G C 0.978 175.844 174.900 -0.057 0.000 1.320 225 G CA 1.136 46.229 45.100 -0.013 0.000 0.997 225 G HN 0.678 nan 8.290 nan 0.000 0.543 226 K N -0.095 120.194 120.400 -0.184 0.000 2.280 226 K HA -0.126 4.194 4.320 0.000 0.000 0.202 226 K C 2.215 178.737 176.600 -0.130 0.000 1.047 226 K CA 1.686 57.867 56.287 -0.178 0.000 0.942 226 K CB -0.240 32.118 32.500 -0.237 0.000 0.739 226 K HN 0.659 nan 8.250 nan 0.000 0.457 227 H N -0.506 118.592 119.070 0.047 0.000 2.457 227 H HA -0.019 4.538 4.556 0.000 0.000 0.294 227 H C 1.783 177.176 175.328 0.108 0.000 1.064 227 H CA 1.189 57.277 56.048 0.066 0.000 1.330 227 H CB -0.004 29.780 29.762 0.038 0.000 1.395 227 H HN 0.316 nan 8.280 nan 0.000 0.541 228 A N 0.951 123.877 122.820 0.178 0.000 2.168 228 A HA -0.053 4.267 4.320 0.000 0.000 0.215 228 A C 2.222 179.873 177.584 0.111 0.000 1.152 228 A CA 0.591 52.712 52.037 0.140 0.000 0.716 228 A CB -0.135 18.922 19.000 0.094 0.000 0.794 228 A HN 0.263 nan 8.150 nan 0.000 0.465 229 R N -1.169 119.391 120.500 0.100 0.000 2.365 229 R HA 0.076 4.416 4.340 0.000 0.000 0.223 229 R C 1.274 177.636 176.300 0.104 0.000 0.899 229 R CA 0.029 56.174 56.100 0.075 0.000 1.059 229 R CB 0.146 30.471 30.300 0.041 0.000 1.086 229 R HN 0.371 nan 8.270 nan 0.000 0.522 230 Q N -0.384 119.529 119.800 0.188 0.000 2.297 230 Q HA 0.043 4.383 4.340 0.000 0.000 0.204 230 Q C 1.259 177.434 176.000 0.292 0.000 0.962 230 Q CA 1.452 57.423 55.803 0.280 0.000 0.879 230 Q CB 0.564 29.528 28.738 0.376 0.000 0.947 230 Q HN 0.543 nan 8.270 nan 0.000 0.462 231 G N -2.182 106.706 108.800 0.146 0.000 2.613 231 G HA2 -0.096 3.864 3.960 0.000 0.000 0.199 231 G HA3 -0.096 3.864 3.960 0.000 0.000 0.199 231 G C -0.658 173.903 174.900 -0.565 0.000 0.991 231 G CA -0.703 44.174 45.100 -0.373 0.000 0.756 231 G HN 0.101 nan 8.290 nan 0.000 0.515 232 W N 0.644 121.960 121.300 0.027 0.000 2.538 232 W HA 0.657 5.317 4.660 0.000 0.000 0.322 232 W C 0.479 177.017 176.519 0.032 0.000 1.028 232 W CA -0.704 56.656 57.345 0.025 0.000 1.228 232 W CB 1.366 30.839 29.460 0.021 0.000 1.356 232 W HN 0.047 nan 8.180 nan 0.000 0.452 233 R N 0.874 121.468 120.500 0.156 0.000 2.215 233 R HA 0.157 4.497 4.340 0.000 0.000 0.190 233 R C 0.735 177.097 176.300 0.104 0.000 0.968 233 R CA 0.377 56.545 56.100 0.113 0.000 1.122 233 R CB 0.618 30.952 30.300 0.056 0.000 1.151 233 R HN 0.231 nan 8.270 nan 0.000 0.582 234 R N 1.211 121.765 120.500 0.091 0.000 2.881 234 R HA 0.339 4.679 4.340 0.000 0.000 0.331 234 R C -0.819 175.539 176.300 0.097 0.000 1.207 234 R CA -0.191 55.959 56.100 0.083 0.000 1.265 234 R CB 1.057 31.393 30.300 0.060 0.000 1.351 234 R HN -0.130 nan 8.270 nan 0.000 0.613 235 R N 1.173 121.751 120.500 0.130 0.000 2.628 235 R HA 0.441 4.781 4.340 0.000 0.000 0.288 235 R C 0.354 176.714 176.300 0.100 0.000 0.980 235 R CA -0.879 55.304 56.100 0.138 0.000 0.891 235 R CB 2.064 32.505 30.300 0.236 0.000 1.188 235 R HN 0.184 nan 8.270 nan 0.000 0.450 236 I N -1.062 119.543 120.570 0.058 0.000 3.194 236 I HA 0.216 4.386 4.170 0.000 0.000 0.283 236 I C 1.261 177.367 176.117 -0.018 0.000 1.199 236 I CA -0.036 61.272 61.300 0.013 0.000 1.328 236 I CB 0.534 38.527 38.000 -0.011 0.000 1.404 236 I HN 0.712 nan 8.210 nan 0.000 0.618 237 G N 2.519 111.285 108.800 -0.058 0.000 2.404 237 G HA2 -0.132 3.828 3.960 0.000 0.000 0.215 237 G HA3 -0.132 3.828 3.960 0.000 0.000 0.215 237 G C 0.480 175.319 174.900 -0.102 0.000 1.174 237 G CA 0.798 45.834 45.100 -0.107 0.000 0.780 237 G HN 0.979 nan 8.290 nan 0.000 0.537 238 N N -1.434 117.222 118.700 -0.073 0.000 2.710 238 N HA 0.159 4.899 4.740 0.000 0.000 0.257 238 N C -0.007 175.470 175.510 -0.055 0.000 1.327 238 N CA -0.690 52.320 53.050 -0.067 0.000 0.861 238 N CB 0.979 39.424 38.487 -0.071 0.000 1.532 238 N HN -0.038 nan 8.380 nan 0.000 0.499 239 L N 0.076 121.269 121.223 -0.050 0.000 2.599 239 L HA 0.330 4.670 4.340 0.000 0.000 0.230 239 L C 1.166 178.007 176.870 -0.049 0.000 1.141 239 L CA 0.669 55.479 54.840 -0.050 0.000 0.877 239 L CB -0.897 41.138 42.059 -0.041 0.000 1.009 239 L HN 0.935 nan 8.230 nan 0.000 0.447 240 G N -0.640 108.135 108.800 -0.043 0.000 2.369 240 G HA2 0.096 4.056 3.960 0.000 0.000 0.293 240 G HA3 0.096 4.056 3.960 0.000 0.000 0.293 240 G C -3.074 171.822 174.900 -0.007 0.000 1.301 240 G CA -0.842 44.241 45.100 -0.027 0.000 0.913 240 G HN -0.194 nan 8.290 nan 0.000 0.540 241 P HA 0.236 nan 4.420 nan 0.000 0.293 241 P C 0.368 177.749 177.300 0.134 0.000 1.304 241 P CA -0.511 62.633 63.100 0.072 0.000 0.767 241 P CB 1.100 32.842 31.700 0.070 0.000 1.247 242 W N 0.526 121.811 121.300 -0.026 0.000 2.380 242 W HA -0.004 4.656 4.660 0.000 0.000 0.317 242 W C -0.025 176.482 176.519 -0.020 0.000 1.196 242 W CA 1.378 58.710 57.345 -0.022 0.000 1.307 242 W CB -0.611 28.837 29.460 -0.021 0.000 1.157 242 W HN 0.252 nan 8.180 nan 0.000 0.483 243 N N 0.844 119.724 118.700 0.300 0.000 2.314 243 N HA 0.216 4.956 4.740 0.000 0.000 0.304 243 N C -2.503 173.057 175.510 0.083 0.000 1.073 243 N CA -1.210 51.936 53.050 0.160 0.000 0.822 243 N CB 1.849 40.385 38.487 0.081 0.000 1.280 243 N HN -0.172 nan 8.380 nan 0.000 0.489 244 P HA 0.054 nan 4.420 nan 0.000 0.267 244 P C -0.360 176.984 177.300 0.072 0.000 1.205 244 P CA -0.160 62.973 63.100 0.056 0.000 0.765 244 P CB 0.327 32.044 31.700 0.029 0.000 0.828 245 S N 4.518 120.271 115.700 0.089 0.000 4.120 245 S HA 0.279 4.749 4.470 0.000 0.000 0.215 245 S C 0.540 175.158 174.600 0.030 0.000 1.347 245 S CA -0.696 57.549 58.200 0.076 0.000 0.889 245 S CB -0.798 62.466 63.200 0.107 0.000 1.585 245 S HN 0.669 nan 8.310 nan 0.000 0.447 246 R N -1.416 119.094 120.500 0.016 0.000 2.753 246 R HA 0.424 4.764 4.340 0.000 0.000 0.272 246 R C -2.174 174.122 176.300 -0.007 0.000 1.034 246 R CA -1.039 55.062 56.100 0.002 0.000 0.869 246 R CB 0.501 30.805 30.300 0.006 0.000 1.264 246 R HN 0.083 nan 8.270 nan 0.000 0.481 247 V N 2.593 122.498 119.914 -0.014 0.000 2.385 247 V HA 0.333 4.453 4.120 0.000 0.000 0.269 247 V C 0.715 176.794 176.094 -0.026 0.000 1.043 247 V CA -0.483 61.803 62.300 -0.024 0.000 0.906 247 V CB 1.012 32.819 31.823 -0.027 0.000 0.995 247 V HN 0.551 nan 8.190 nan 0.000 0.467 248 R N 2.669 123.149 120.500 -0.034 0.000 2.594 248 R HA 0.092 4.432 4.340 0.000 0.000 0.272 248 R C 1.589 177.855 176.300 -0.056 0.000 1.074 248 R CA 0.467 56.544 56.100 -0.039 0.000 1.105 248 R CB 0.826 31.101 30.300 -0.041 0.000 1.008 248 R HN 0.919 nan 8.270 nan 0.000 0.472 249 S N 0.215 115.888 115.700 -0.045 0.000 2.474 249 S HA -0.132 4.338 4.470 0.000 0.000 0.235 249 S C 1.551 176.091 174.600 -0.102 0.000 0.997 249 S CA 1.404 59.574 58.200 -0.050 0.000 0.949 249 S CB -0.229 62.961 63.200 -0.018 0.000 0.766 249 S HN 0.816 nan 8.310 nan 0.000 0.517 250 T N -0.273 114.213 114.554 -0.114 0.000 3.148 250 T HA 0.236 4.586 4.350 0.000 0.000 0.253 250 T C 0.516 175.058 174.700 -0.264 0.000 1.134 250 T CA 0.202 62.201 62.100 -0.168 0.000 1.051 250 T CB -0.554 68.251 68.868 -0.106 0.000 0.959 250 T HN 0.407 nan 8.240 nan 0.000 0.525 251 V N 3.025 122.793 119.914 -0.245 0.000 2.465 251 V HA 0.492 4.612 4.120 0.000 0.000 0.279 251 V C -2.537 173.296 176.094 -0.434 0.000 1.045 251 V CA -2.724 59.412 62.300 -0.274 0.000 0.938 251 V CB 1.146 32.870 31.823 -0.164 0.000 0.986 251 V HN 0.131 nan 8.190 nan 0.000 0.467 252 P HA 0.226 nan 4.420 nan 0.000 0.264 252 P C -0.901 176.191 177.300 -0.347 0.000 1.229 252 P CA 0.282 62.837 63.100 -0.909 0.000 0.780 252 P CB 0.472 31.787 31.700 -0.643 0.000 0.808 253 Q N 0.698 120.397 119.800 -0.168 0.000 2.495 253 Q HA 0.252 4.592 4.340 0.000 0.000 0.287 253 Q C -0.099 176.052 176.000 0.251 0.000 1.078 253 Q CA -1.022 54.819 55.803 0.064 0.000 0.793 253 Q CB 1.908 30.664 28.738 0.029 0.000 1.459 253 Q HN 0.470 nan 8.270 nan 0.000 0.422 254 Q N 0.292 120.197 119.800 0.175 0.000 2.540 254 Q HA 0.306 4.646 4.340 0.000 0.000 0.256 254 Q C -0.304 175.791 176.000 0.159 0.000 1.084 254 Q CA 1.298 57.197 55.803 0.160 0.000 0.956 254 Q CB 0.382 29.179 28.738 0.099 0.000 1.303 254 Q HN 0.814 nan 8.270 nan 0.000 0.509 255 G N 1.386 110.259 108.800 0.122 0.000 2.352 255 G HA2 -0.058 3.902 3.960 0.000 0.000 0.283 255 G HA3 -0.058 3.902 3.960 0.000 0.000 0.283 255 G C -1.555 173.395 174.900 0.083 0.000 1.308 255 G CA -0.798 44.366 45.100 0.107 0.000 0.892 255 G HN 0.548 nan 8.290 nan 0.000 0.504 256 Q N 0.977 120.832 119.800 0.092 0.000 2.274 256 Q HA 0.464 4.804 4.340 0.000 0.000 0.280 256 Q C 0.211 176.284 176.000 0.121 0.000 1.047 256 Q CA 0.905 56.760 55.803 0.087 0.000 0.907 256 Q CB 0.624 29.432 28.738 0.116 0.000 1.171 256 Q HN 1.029 nan 8.270 nan 0.000 0.381 257 T N 0.060 114.644 114.554 0.050 0.000 2.928 257 T HA 0.736 5.086 4.350 0.000 0.000 0.296 257 T C -0.009 174.641 174.700 -0.085 0.000 1.000 257 T CA 0.060 62.197 62.100 0.063 0.000 0.989 257 T CB 1.554 70.414 68.868 -0.013 0.000 1.005 257 T HN 0.812 nan 8.240 nan 0.000 0.442 258 G N 1.889 110.526 108.800 -0.271 0.000 2.612 258 G HA2 0.264 4.224 3.960 0.000 0.000 0.686 258 G HA3 0.264 4.224 3.960 0.000 0.000 0.686 258 G C -0.435 174.083 174.900 -0.637 0.000 1.274 258 G CA -0.119 44.759 45.100 -0.370 0.000 0.849 258 G HN 2.055 nan 8.290 nan 0.000 0.595 259 Y N -0.074 119.943 120.300 -0.472 0.000 3.234 259 Y HA -0.216 4.334 4.550 0.000 0.000 0.207 259 Y C 0.461 176.130 175.900 -0.385 0.000 1.316 259 Y CA 1.796 59.689 58.100 -0.345 0.000 1.309 259 Y CB -1.728 36.586 38.460 -0.244 0.000 1.408 259 Y HN 0.919 nan 8.280 nan 0.000 0.544 260 H N -0.397 118.587 119.070 -0.143 0.000 2.622 260 H HA 0.460 5.016 4.556 0.000 0.000 0.363 260 H C -0.185 175.040 175.328 -0.172 0.000 1.151 260 H CA -0.790 55.179 56.048 -0.131 0.000 1.184 260 H CB 1.297 31.012 29.762 -0.078 0.000 1.643 260 H HN 0.384 nan 8.280 nan 0.000 0.531 261 Q N 2.345 122.136 119.800 -0.015 0.000 2.327 261 Q HA 0.292 4.632 4.340 0.000 0.000 0.254 261 Q C -0.720 175.269 176.000 -0.018 0.000 0.952 261 Q CA -0.586 55.168 55.803 -0.083 0.000 0.884 261 Q CB 0.593 29.267 28.738 -0.107 0.000 1.224 261 Q HN 0.506 nan 8.270 nan 0.000 0.422 262 R N 2.436 122.904 120.500 -0.054 0.000 2.548 262 R HA 0.315 4.655 4.340 0.000 0.000 0.280 262 R C -1.462 174.816 176.300 -0.036 0.000 1.061 262 R CA -0.592 55.509 56.100 0.001 0.000 0.915 262 R CB 2.240 32.531 30.300 -0.015 0.000 1.210 262 R HN 0.629 nan 8.270 nan 0.000 0.442 263 T N 2.108 116.670 114.554 0.012 0.000 2.947 263 T HA 0.171 4.521 4.350 0.000 0.000 0.337 263 T C -0.098 174.633 174.700 0.050 0.000 1.139 263 T CA -0.390 61.726 62.100 0.026 0.000 0.992 263 T CB 0.638 69.545 68.868 0.064 0.000 1.043 263 T HN 0.352 nan 8.240 nan 0.000 0.498 264 E N 3.454 123.670 120.200 0.027 0.000 2.166 264 E HA 0.266 4.616 4.350 0.000 0.000 0.279 264 E C -0.422 176.207 176.600 0.048 0.000 1.095 264 E CA -0.600 55.819 56.400 0.031 0.000 0.888 264 E CB 0.258 29.958 29.700 0.000 0.000 1.041 264 E HN 0.292 nan 8.360 nan 0.000 0.414 265 L N 4.386 125.639 121.223 0.051 0.000 2.436 265 L HA 0.153 4.493 4.340 0.000 0.000 0.265 265 L C 0.154 177.060 176.870 0.060 0.000 1.168 265 L CA 0.095 54.966 54.840 0.052 0.000 0.815 265 L CB 0.320 42.398 42.059 0.031 0.000 1.109 265 L HN 0.641 nan 8.230 nan 0.000 0.462 266 N N 1.270 120.017 118.700 0.079 0.000 2.642 266 N HA -0.191 4.549 4.740 0.000 0.000 0.269 266 N C -0.816 174.831 175.510 0.229 0.000 1.073 266 N CA 0.663 53.785 53.050 0.120 0.000 0.748 266 N CB -0.759 37.696 38.487 -0.053 0.000 0.894 266 N HN 0.399 nan 8.380 nan 0.000 0.548 267 K N 1.263 121.807 120.400 0.240 0.000 2.240 267 K HA 0.252 4.572 4.320 0.000 0.000 0.271 267 K C 0.732 177.458 176.600 0.211 0.000 1.018 267 K CA -0.469 55.938 56.287 0.200 0.000 0.874 267 K CB 1.821 34.392 32.500 0.119 0.000 1.098 267 K HN 0.292 nan 8.250 nan 0.000 0.458 268 R N 3.469 124.055 120.500 0.144 0.000 2.340 268 R HA 0.201 4.541 4.340 0.000 0.000 0.300 268 R C -0.311 175.936 176.300 -0.089 0.000 1.069 268 R CA -0.369 55.642 56.100 -0.150 0.000 0.984 268 R CB 0.383 30.569 30.300 -0.191 0.000 1.003 268 R HN 0.486 nan 8.270 nan 0.000 0.459 269 L N 7.065 128.208 121.223 -0.134 0.000 2.334 269 L HA 0.128 4.468 4.340 0.000 0.000 0.286 269 L C 1.282 178.102 176.870 -0.083 0.000 1.108 269 L CA -0.588 54.201 54.840 -0.084 0.000 0.875 269 L CB 0.777 42.774 42.059 -0.103 0.000 1.246 269 L HN 0.725 nan 8.230 nan 0.000 0.439 270 I N 1.039 121.583 120.570 -0.044 0.000 2.361 270 I HA -0.117 4.053 4.170 0.000 0.000 0.251 270 I C 0.665 176.771 176.117 -0.019 0.000 1.133 270 I CA 1.350 62.634 61.300 -0.027 0.000 1.413 270 I CB -0.705 37.297 38.000 0.004 0.000 1.073 270 I HN 0.703 nan 8.210 nan 0.000 0.424 271 D N -1.273 119.118 120.400 -0.015 0.000 2.722 271 D HA 0.375 5.015 4.640 0.000 0.000 0.231 271 D C -1.240 175.017 176.300 -0.071 0.000 1.218 271 D CA -0.436 53.551 54.000 -0.022 0.000 0.753 271 D CB 1.340 42.162 40.800 0.035 0.000 1.471 271 D HN -0.063 nan 8.370 nan 0.000 0.455 272 I N 2.726 123.203 120.570 -0.155 0.000 2.448 272 I HA 0.711 4.881 4.170 0.000 0.000 0.281 272 I C 0.710 176.590 176.117 -0.396 0.000 1.027 272 I CA -0.430 60.702 61.300 -0.281 0.000 1.111 272 I CB 1.546 39.411 38.000 -0.224 0.000 1.236 272 I HN 0.419 nan 8.210 nan 0.000 0.452 273 G N 4.551 112.855 108.800 -0.826 0.000 3.243 273 G HA2 0.755 4.715 3.960 0.000 0.000 0.248 273 G HA3 0.755 4.715 3.960 0.000 0.000 0.248 273 G C -1.499 172.896 174.900 -0.842 0.000 1.267 273 G CA -0.305 44.328 45.100 -0.778 0.000 0.906 273 G HN 0.552 nan 8.290 nan 0.000 0.592 274 E N -1.954 118.008 120.200 -0.396 0.000 2.380 274 E HA 0.505 4.855 4.350 0.000 0.000 0.281 274 E C -0.269 176.452 176.600 0.201 0.000 0.999 274 E CA 0.089 56.467 56.400 -0.036 0.000 0.800 274 E CB 1.483 31.156 29.700 -0.045 0.000 1.228 274 E HN 1.900 nan 8.360 nan 0.000 0.436 275 G N 2.699 111.657 108.800 0.264 0.000 2.306 275 G HA2 -0.057 3.903 3.960 0.000 0.000 0.262 275 G HA3 -0.057 3.903 3.960 0.000 0.000 0.262 275 G C -0.605 174.408 174.900 0.187 0.000 1.263 275 G CA 0.074 45.291 45.100 0.195 0.000 1.088 275 G HN 0.708 nan 8.290 nan 0.000 0.489 276 D N -0.608 119.854 120.400 0.104 0.000 2.440 276 D HA 0.173 4.813 4.640 0.000 0.000 0.216 276 D C 1.239 177.529 176.300 -0.016 0.000 1.150 276 D CA 0.610 54.634 54.000 0.041 0.000 0.832 276 D CB 0.231 41.054 40.800 0.039 0.000 0.992 276 D HN 0.640 nan 8.370 nan 0.000 0.502 277 E N 1.129 121.328 120.200 -0.002 0.000 2.171 277 E HA -0.119 4.231 4.350 0.000 0.000 0.197 277 E C -0.650 175.868 176.600 -0.137 0.000 0.997 277 E CA 1.402 57.783 56.400 -0.031 0.000 0.810 277 E CB -0.588 29.147 29.700 0.058 0.000 0.738 277 E HN 0.419 nan 8.360 nan 0.000 0.467 278 P HA 0.024 nan 4.420 nan 0.000 0.239 278 P C -0.024 177.233 177.300 -0.072 0.000 1.188 278 P CA 0.498 63.433 63.100 -0.275 0.000 0.794 278 P CB 0.275 31.609 31.700 -0.610 0.000 0.937 279 T N 1.214 115.746 114.554 -0.038 0.000 2.937 279 T HA 0.121 4.471 4.350 0.000 0.000 0.316 279 T C 0.538 175.066 174.700 -0.287 0.000 1.079 279 T CA 0.352 62.427 62.100 -0.042 0.000 1.131 279 T CB 0.674 69.540 68.868 -0.002 0.000 1.000 279 T HN -0.236 nan 8.240 nan 0.000 0.549 280 V N 2.854 122.367 119.914 -0.669 0.000 2.837 280 V HA 0.210 4.330 4.120 0.000 0.000 0.310 280 V C 0.277 176.180 176.094 -0.317 0.000 1.059 280 V CA -0.839 61.148 62.300 -0.522 0.000 1.004 280 V CB 1.640 33.016 31.823 -0.745 0.000 1.045 280 V HN 0.822 nan 8.190 nan 0.000 0.465 281 D N 1.957 122.239 120.400 -0.198 0.000 2.389 281 D HA 0.421 5.061 4.640 0.000 0.000 0.247 281 D C 1.053 177.283 176.300 -0.116 0.000 1.128 281 D CA 1.357 55.284 54.000 -0.121 0.000 0.884 281 D CB 1.212 41.968 40.800 -0.074 0.000 1.194 281 D HN 0.909 nan 8.370 nan 0.000 0.441 282 G N 1.133 109.884 108.800 -0.081 0.000 2.268 282 G HA2 -0.032 3.928 3.960 0.000 0.000 0.240 282 G HA3 -0.032 3.928 3.960 0.000 0.000 0.240 282 G C 0.654 175.520 174.900 -0.056 0.000 1.010 282 G CA 0.250 45.316 45.100 -0.058 0.000 0.618 282 G HN 1.401 nan 8.290 nan 0.000 0.516 283 G N -1.289 107.447 108.800 -0.106 0.000 2.697 283 G HA2 0.261 4.221 3.960 0.000 0.000 0.686 283 G HA3 0.261 4.221 3.960 0.000 0.000 0.686 283 G C -0.337 174.517 174.900 -0.077 0.000 1.179 283 G CA -0.155 44.906 45.100 -0.065 0.000 0.765 283 G HN 1.194 nan 8.290 nan 0.000 0.649 284 F N 0.792 120.798 119.950 0.093 0.000 2.533 284 F HA 0.320 4.848 4.527 0.000 0.000 0.378 284 F C 1.672 177.541 175.800 0.115 0.000 1.070 284 F CA -0.083 57.976 58.000 0.099 0.000 1.172 284 F CB 0.967 40.048 39.000 0.135 0.000 1.085 284 F HN 0.392 nan 8.300 nan 0.000 0.552 285 V N 6.027 126.074 119.914 0.223 0.000 2.625 285 V HA -0.191 3.929 4.120 0.000 0.000 0.305 285 V C 0.877 177.079 176.094 0.180 0.000 1.055 285 V CA 0.236 62.629 62.300 0.154 0.000 1.209 285 V CB -0.391 31.494 31.823 0.103 0.000 0.877 285 V HN 0.975 nan 8.190 nan 0.000 0.489 286 N N 2.334 121.117 118.700 0.139 0.000 2.741 286 N HA -0.253 4.487 4.740 0.000 0.000 0.251 286 N C -0.053 175.576 175.510 0.198 0.000 1.112 286 N CA 1.839 54.965 53.050 0.128 0.000 0.750 286 N CB -0.884 37.666 38.487 0.104 0.000 1.119 286 N HN 0.935 nan 8.380 nan 0.000 0.561 287 Y N -0.985 119.366 120.300 0.084 0.000 3.274 287 Y HA 0.505 5.055 4.550 0.000 0.000 0.174 287 Y C 1.341 177.294 175.900 0.088 0.000 0.880 287 Y CA 1.672 59.821 58.100 0.081 0.000 1.793 287 Y CB 0.397 38.913 38.460 0.093 0.000 1.409 287 Y HN 0.138 nan 8.280 nan 0.000 0.368 288 G N 0.534 109.464 108.800 0.216 0.000 2.332 288 G HA2 0.135 4.095 3.960 0.000 0.000 0.265 288 G HA3 0.135 4.095 3.960 0.000 0.000 0.265 288 G C -1.702 173.364 174.900 0.275 0.000 1.329 288 G CA -0.769 44.374 45.100 0.072 0.000 0.949 288 G HN 0.156 nan 8.290 nan 0.000 0.476 289 E N -0.583 119.712 120.200 0.157 0.000 2.191 289 E HA 0.556 4.906 4.350 0.000 0.000 0.278 289 E C -0.663 176.074 176.600 0.227 0.000 0.972 289 E CA -0.764 55.748 56.400 0.188 0.000 0.804 289 E CB 2.775 32.523 29.700 0.080 0.000 1.110 289 E HN 0.323 nan 8.360 nan 0.000 0.394 290 V N 2.418 122.499 119.914 0.279 0.000 2.439 290 V HA 0.244 4.364 4.120 0.000 0.000 0.282 290 V C -0.406 175.773 176.094 0.141 0.000 1.039 290 V CA -0.203 62.235 62.300 0.230 0.000 0.913 290 V CB 1.443 33.403 31.823 0.229 0.000 0.983 290 V HN 0.746 nan 8.190 nan 0.000 0.460 291 D N 2.751 123.234 120.400 0.138 0.000 3.117 291 D HA 0.509 5.149 4.640 0.000 0.000 0.241 291 D C -0.158 176.220 176.300 0.131 0.000 1.385 291 D CA 0.633 54.705 54.000 0.120 0.000 0.855 291 D CB 0.353 41.203 40.800 0.084 0.000 1.498 291 D HN 0.841 nan 8.370 nan 0.000 0.584 292 G N 0.790 109.699 108.800 0.182 0.000 2.428 292 G HA2 0.421 4.381 3.960 0.000 0.000 0.305 292 G HA3 0.421 4.381 3.960 0.000 0.000 0.305 292 G C -2.990 172.024 174.900 0.189 0.000 1.260 292 G CA -0.812 44.380 45.100 0.154 0.000 0.853 292 G HN 0.001 nan 8.290 nan 0.000 0.480 293 P HA 0.356 nan 4.420 nan 0.000 0.266 293 P C -1.233 176.133 177.300 0.110 0.000 1.215 293 P CA 0.472 63.595 63.100 0.038 0.000 0.763 293 P CB -0.063 31.657 31.700 0.034 0.000 0.806 294 Y N 0.243 120.553 120.300 0.015 0.000 2.581 294 Y HA 0.822 5.372 4.550 0.000 0.000 0.345 294 Y C -0.862 175.016 175.900 -0.038 0.000 1.036 294 Y CA -1.190 56.915 58.100 0.008 0.000 1.042 294 Y CB 0.887 39.358 38.460 0.018 0.000 1.289 294 Y HN 0.083 nan 8.280 nan 0.000 0.471 295 T N 3.555 118.210 114.554 0.169 0.000 2.861 295 T HA 0.524 4.874 4.350 0.000 0.000 0.287 295 T C -0.980 173.815 174.700 0.159 0.000 1.003 295 T CA -0.662 61.453 62.100 0.025 0.000 0.977 295 T CB 1.106 69.856 68.868 -0.197 0.000 0.996 295 T HN 0.639 nan 8.240 nan 0.000 0.448 296 L N 3.359 124.658 121.223 0.126 0.000 2.277 296 L HA 0.512 4.852 4.340 0.000 0.000 0.284 296 L C -0.480 176.424 176.870 0.057 0.000 1.028 296 L CA -0.881 54.022 54.840 0.106 0.000 0.835 296 L CB 1.145 43.275 42.059 0.118 0.000 1.215 296 L HN 0.339 nan 8.230 nan 0.000 0.425 297 V N 3.654 123.609 119.914 0.067 0.000 2.439 297 V HA 0.183 4.303 4.120 0.000 0.000 0.282 297 V C 0.464 176.586 176.094 0.046 0.000 1.039 297 V CA -0.786 61.555 62.300 0.070 0.000 0.913 297 V CB 1.695 33.586 31.823 0.112 0.000 0.983 297 V HN 0.624 nan 8.190 nan 0.000 0.460 298 K N 3.709 124.135 120.400 0.043 0.000 2.416 298 K HA 0.449 4.769 4.320 0.000 0.000 0.283 298 K C 0.803 177.430 176.600 0.045 0.000 1.037 298 K CA 1.072 57.386 56.287 0.044 0.000 0.995 298 K CB -0.011 32.520 32.500 0.051 0.000 0.938 298 K HN 1.100 nan 8.250 nan 0.000 0.475 299 G N 2.473 111.295 108.800 0.037 0.000 2.512 299 G HA2 -0.271 3.689 3.960 0.000 0.000 0.240 299 G HA3 -0.271 3.689 3.960 0.000 0.000 0.240 299 G C -0.614 174.293 174.900 0.012 0.000 1.246 299 G CA -0.136 44.980 45.100 0.027 0.000 0.919 299 G HN 0.917 nan 8.290 nan 0.000 0.577 300 S N -1.523 114.178 115.700 0.002 0.000 2.681 300 S HA 0.822 5.292 4.470 0.000 0.000 0.299 300 S C -0.551 174.032 174.600 -0.029 0.000 1.113 300 S CA -0.160 58.030 58.200 -0.017 0.000 1.013 300 S CB 2.353 65.540 63.200 -0.021 0.000 1.076 300 S HN 1.662 nan 8.310 nan 0.000 0.534 301 V N 2.706 122.588 119.914 -0.053 0.000 2.577 301 V HA 0.497 4.617 4.120 0.000 0.000 0.303 301 V C -2.234 173.805 176.094 -0.091 0.000 1.042 301 V CA -1.846 60.406 62.300 -0.081 0.000 0.872 301 V CB 1.790 33.550 31.823 -0.104 0.000 0.998 301 V HN 0.932 nan 8.190 nan 0.000 0.423 302 P HA 0.275 nan 4.420 nan 0.000 0.270 302 P C 0.248 177.482 177.300 -0.109 0.000 1.221 302 P CA 1.062 64.102 63.100 -0.100 0.000 0.788 302 P CB 0.565 32.201 31.700 -0.107 0.000 0.904 303 G N 0.717 109.460 108.800 -0.095 0.000 2.699 303 G HA2 -0.040 3.920 3.960 0.000 0.000 0.686 303 G HA3 -0.040 3.920 3.960 0.000 0.000 0.686 303 G C -3.208 171.659 174.900 -0.056 0.000 1.301 303 G CA -0.588 44.463 45.100 -0.082 0.000 0.816 303 G HN 0.654 nan 8.290 nan 0.000 0.595 304 P HA 0.417 nan 4.420 nan 0.000 0.285 304 P C -0.825 176.473 177.300 -0.004 0.000 1.285 304 P CA -0.707 62.387 63.100 -0.009 0.000 0.854 304 P CB 1.116 32.827 31.700 0.018 0.000 1.180 305 D N 1.303 121.704 120.400 0.003 0.000 2.493 305 D HA -0.007 4.633 4.640 0.000 0.000 0.240 305 D C 0.833 177.213 176.300 0.133 0.000 1.142 305 D CA 0.803 54.806 54.000 0.005 0.000 0.872 305 D CB 0.281 41.106 40.800 0.043 0.000 1.173 305 D HN 0.463 nan 8.370 nan 0.000 0.467 306 K N -0.284 120.227 120.400 0.185 0.000 3.606 306 K HA -0.173 4.147 4.320 0.000 0.000 0.255 306 K C 0.751 177.518 176.600 0.278 0.000 1.053 306 K CA 0.475 56.950 56.287 0.312 0.000 1.054 306 K CB -0.702 31.942 32.500 0.240 0.000 1.288 306 K HN 0.385 nan 8.250 nan 0.000 0.553 307 R N 1.864 122.453 120.500 0.150 0.000 2.641 307 R HA 0.242 4.582 4.340 0.000 0.000 0.269 307 R C -0.210 176.106 176.300 0.027 0.000 1.074 307 R CA -0.360 55.799 56.100 0.098 0.000 1.133 307 R CB 0.387 30.693 30.300 0.010 0.000 1.029 307 R HN 0.125 nan 8.270 nan 0.000 0.488 308 L N 4.770 125.945 121.223 -0.081 0.000 2.416 308 L HA 0.239 4.579 4.340 0.000 0.000 0.272 308 L C -0.950 175.733 176.870 -0.312 0.000 1.161 308 L CA 0.075 54.682 54.840 -0.388 0.000 0.845 308 L CB 1.304 43.147 42.059 -0.360 0.000 1.119 308 L HN 0.403 nan 8.230 nan 0.000 0.464 309 V N 3.023 122.720 119.914 -0.363 0.000 2.789 309 V HA 0.710 4.830 4.120 0.000 0.000 0.311 309 V C -0.285 175.571 176.094 -0.397 0.000 1.073 309 V CA -0.982 61.099 62.300 -0.365 0.000 0.921 309 V CB 1.728 33.321 31.823 -0.382 0.000 1.009 309 V HN 0.795 nan 8.190 nan 0.000 0.426 310 R N 2.278 122.540 120.500 -0.396 0.000 2.664 310 R HA 0.705 5.045 4.340 0.000 0.000 0.286 310 R C -1.658 174.559 176.300 -0.137 0.000 0.967 310 R CA -0.430 55.563 56.100 -0.179 0.000 0.933 310 R CB 2.228 32.442 30.300 -0.144 0.000 1.146 310 R HN 0.732 nan 8.270 nan 0.000 0.468 311 F N 1.278 121.407 119.950 0.297 0.000 2.492 311 F HA 0.549 5.076 4.527 0.000 0.000 0.327 311 F C 0.640 176.648 175.800 0.346 0.000 1.079 311 F CA -0.695 57.419 58.000 0.191 0.000 0.967 311 F CB 1.465 40.338 39.000 -0.212 0.000 1.169 311 F HN 0.160 nan 8.300 nan 0.000 0.472 312 R N 2.741 123.480 120.500 0.399 0.000 2.566 312 R HA 0.444 4.784 4.340 0.000 0.000 0.271 312 R C -3.456 173.075 176.300 0.385 0.000 1.071 312 R CA -1.990 54.253 56.100 0.239 0.000 0.915 312 R CB 2.514 32.453 30.300 -0.600 0.000 1.228 312 R HN 0.258 nan 8.270 nan 0.000 0.449 313 P HA 0.028 nan 4.420 nan 0.000 0.264 313 P C -0.651 176.753 177.300 0.173 0.000 1.193 313 P CA 0.217 63.493 63.100 0.293 0.000 0.763 313 P CB 0.761 32.501 31.700 0.066 0.000 0.810 314 A N 3.628 126.564 122.820 0.193 0.000 2.584 314 A HA 0.033 4.353 4.320 0.000 0.000 0.239 314 A C 1.423 179.046 177.584 0.065 0.000 1.043 314 A CA 0.354 52.465 52.037 0.124 0.000 0.756 314 A CB -0.465 18.628 19.000 0.155 0.000 0.963 314 A HN 0.564 nan 8.150 nan 0.000 0.511 315 V N 0.627 120.556 119.914 0.025 0.000 3.506 315 V HA 0.219 4.339 4.120 0.000 0.000 0.263 315 V C 0.805 176.902 176.094 0.005 0.000 1.203 315 V CA 1.109 63.414 62.300 0.009 0.000 1.133 315 V CB -0.997 30.816 31.823 -0.017 0.000 0.802 315 V HN 0.939 nan 8.190 nan 0.000 0.459 316 R N -0.220 120.281 120.500 0.002 0.000 2.837 316 R HA 0.536 4.876 4.340 0.000 0.000 0.245 316 R C -3.329 172.952 176.300 -0.031 0.000 1.712 316 R CA -1.246 54.847 56.100 -0.013 0.000 1.539 316 R CB 0.046 30.336 30.300 -0.017 0.000 1.490 316 R HN 0.245 nan 8.270 nan 0.000 0.667 317 P HA 0.263 nan 4.420 nan 0.000 0.277 317 P C -0.270 176.959 177.300 -0.118 0.000 1.240 317 P CA -0.628 62.412 63.100 -0.100 0.000 0.798 317 P CB 0.861 32.536 31.700 -0.042 0.000 0.979 318 N N -0.090 118.491 118.700 -0.198 0.000 2.463 318 N HA 0.060 4.800 4.740 0.000 0.000 0.183 318 N C -0.222 175.207 175.510 -0.135 0.000 1.064 318 N CA 0.702 53.667 53.050 -0.141 0.000 0.879 318 N CB 0.281 38.686 38.487 -0.137 0.000 1.148 318 N HN 0.464 nan 8.380 nan 0.000 0.451 319 D N 0.707 120.974 120.400 -0.222 0.000 2.340 319 D HA 0.193 4.833 4.640 0.000 0.000 0.243 319 D C -0.120 176.185 176.300 0.007 0.000 0.988 319 D CA -0.344 53.595 54.000 -0.102 0.000 0.959 319 D CB 1.628 42.375 40.800 -0.089 0.000 1.226 319 D HN -0.143 nan 8.370 nan 0.000 0.509 320 Q N 0.442 120.286 119.800 0.073 0.000 2.306 320 Q HA 0.336 4.676 4.340 0.000 0.000 0.241 320 Q C -2.483 173.626 176.000 0.182 0.000 0.948 320 Q CA -1.252 54.612 55.803 0.102 0.000 0.886 320 Q CB 0.882 29.658 28.738 0.063 0.000 1.227 320 Q HN 0.012 nan 8.270 nan 0.000 0.457 321 P HA 0.130 nan 4.420 nan 0.000 0.268 321 P C -1.300 176.043 177.300 0.071 0.000 1.204 321 P CA 0.159 63.337 63.100 0.129 0.000 0.768 321 P CB 0.621 32.369 31.700 0.080 0.000 0.842 322 R N 2.758 123.280 120.500 0.037 0.000 2.494 322 R HA 0.306 4.646 4.340 0.000 0.000 0.284 322 R C -0.149 176.143 176.300 -0.013 0.000 1.525 322 R CA -0.426 55.687 56.100 0.021 0.000 1.460 322 R CB 0.073 30.395 30.300 0.037 0.000 1.134 322 R HN 0.438 nan 8.270 nan 0.000 0.592 323 L N 1.472 122.687 121.223 -0.013 0.000 2.517 323 L HA -0.076 4.264 4.340 0.000 0.000 0.294 323 L C 0.059 176.914 176.870 -0.024 0.000 1.264 323 L CA 0.300 55.125 54.840 -0.024 0.000 0.839 323 L CB 0.061 42.109 42.059 -0.018 0.000 1.098 323 L HN 0.625 nan 8.230 nan 0.000 0.525 324 D N 0.289 120.671 120.400 -0.030 0.000 3.126 324 D HA -0.138 4.502 4.640 0.000 0.000 0.197 324 D C -2.337 173.954 176.300 -0.016 0.000 1.254 324 D CA 0.127 54.111 54.000 -0.025 0.000 0.785 324 D CB -0.965 39.821 40.800 -0.022 0.000 0.861 324 D HN 0.315 nan 8.370 nan 0.000 0.392 325 P HA 0.065 nan 4.420 nan 0.000 0.271 325 P C -0.125 177.177 177.300 0.003 0.000 1.216 325 P CA -0.290 62.807 63.100 -0.005 0.000 0.776 325 P CB 0.690 32.384 31.700 -0.010 0.000 0.881 326 E N 2.006 122.213 120.200 0.011 0.000 2.217 326 E HA 0.170 4.520 4.350 0.000 0.000 0.279 326 E C -0.952 175.664 176.600 0.026 0.000 1.068 326 E CA -0.397 56.014 56.400 0.018 0.000 0.882 326 E CB 0.382 30.094 29.700 0.019 0.000 1.039 326 E HN 0.112 nan 8.360 nan 0.000 0.418 327 V N 6.829 126.760 119.914 0.028 0.000 2.348 327 V HA 0.186 4.306 4.120 0.000 0.000 0.270 327 V C 1.161 177.286 176.094 0.053 0.000 1.037 327 V CA -0.197 62.125 62.300 0.036 0.000 0.872 327 V CB 1.065 32.906 31.823 0.030 0.000 1.002 327 V HN 0.753 nan 8.190 nan 0.000 0.464 328 R N 2.886 123.429 120.500 0.072 0.000 2.210 328 R HA 0.161 4.501 4.340 0.000 0.000 0.203 328 R C -0.357 176.052 176.300 0.181 0.000 1.010 328 R CA 0.563 56.721 56.100 0.097 0.000 1.008 328 R CB 0.454 30.804 30.300 0.082 0.000 0.923 328 R HN 0.635 nan 8.270 nan 0.000 0.469 329 Y N -0.693 119.602 120.300 -0.009 0.000 2.521 329 Y HA 0.309 4.860 4.550 0.000 0.000 0.332 329 Y C -1.778 174.091 175.900 -0.052 0.000 1.121 329 Y CA -1.507 56.576 58.100 -0.029 0.000 1.037 329 Y CB 1.524 39.964 38.460 -0.034 0.000 1.330 329 Y HN -0.373 nan 8.280 nan 0.000 0.452 330 V N 4.595 124.074 119.914 -0.725 0.000 2.483 330 V HA 0.396 4.516 4.120 0.000 0.000 0.297 330 V C -0.184 175.248 176.094 -1.103 0.000 1.027 330 V CA -0.877 61.011 62.300 -0.685 0.000 0.855 330 V CB 1.628 33.272 31.823 -0.297 0.000 0.995 330 V HN 0.806 nan 8.190 nan 0.000 0.424 331 S N 3.866 118.948 115.700 -1.031 0.000 2.510 331 S HA 0.233 4.703 4.470 0.000 0.000 0.279 331 S C 0.819 175.203 174.600 -0.360 0.000 1.284 331 S CA -0.381 57.362 58.200 -0.762 0.000 1.059 331 S CB 0.101 62.818 63.200 -0.805 0.000 0.901 331 S HN 0.758 nan 8.310 nan 0.000 0.491 332 N N 3.252 121.829 118.700 -0.206 0.000 2.234 332 N HA 0.057 4.797 4.740 0.000 0.000 0.227 332 N C -0.151 175.297 175.510 -0.105 0.000 1.151 332 N CA -0.130 52.831 53.050 -0.149 0.000 0.865 332 N CB 0.484 38.911 38.487 -0.100 0.000 1.066 332 N HN 0.749 nan 8.380 nan 0.000 0.515 333 E N 1.503 121.665 120.200 -0.063 0.000 2.415 333 E HA 0.013 4.363 4.350 0.000 0.000 0.263 333 E C -0.064 176.503 176.600 -0.054 0.000 0.995 333 E CA 0.006 56.395 56.400 -0.019 0.000 0.915 333 E CB 0.700 30.429 29.700 0.047 0.000 0.951 333 E HN -0.021 nan 8.360 nan 0.000 0.449 334 S N 3.492 119.159 115.700 -0.055 0.000 2.561 334 S HA -0.061 4.409 4.470 0.000 0.000 0.294 334 S C 0.632 175.204 174.600 -0.046 0.000 1.294 334 S CA -0.229 57.928 58.200 -0.072 0.000 1.055 334 S CB 0.265 63.438 63.200 -0.046 0.000 0.819 334 S HN 0.571 nan 8.310 nan 0.000 0.503 335 N N 2.867 121.530 118.700 -0.062 0.000 2.383 335 N HA 0.110 4.850 4.740 0.000 0.000 0.192 335 N C -0.480 175.030 175.510 0.001 0.000 1.141 335 N CA 0.305 53.345 53.050 -0.015 0.000 0.851 335 N CB 0.261 38.747 38.487 -0.001 0.000 0.976 335 N HN 0.635 nan 8.380 nan 0.000 0.465 336 Q N 0.018 119.813 119.800 -0.009 0.000 2.348 336 Q HA 0.588 4.928 4.340 0.000 0.000 0.265 336 Q C 0.219 176.219 176.000 0.000 0.000 0.998 336 Q CA -0.638 55.164 55.803 -0.001 0.000 0.831 336 Q CB 1.867 30.602 28.738 -0.004 0.000 1.251 336 Q HN 0.223 nan 8.270 nan 0.000 0.456 337 G N 0.000 108.803 108.800 0.005 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.103 45.100 0.005 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925