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 3fid_1_B DATA FIRST_RESID 1 DATA SEQUENCE SSLAISVAND DAGIFQPSLN ALYGHPAADR GDYTAGLFLG YSHDLTDASQ DATA SEQUENCE LSFHIAQDIY SPSGANKRKP EAVKGDRAFS AFLHTGLEWN SLATNWLRYR DATA SEQUENCE LGTDIGVIGP DAGGQEVQNR AHRIIGAEKY PAWQDQIENR YGYTAKGMVS DATA SEQUENCE LTPAIDILGV NVGFYPEVSA VGGNLFQYLG YGATVALGND KTFNSDNGFG DATA SEQUENCE LLSRRGLIHT QKEGLIYKVF AGVERREVDK NYTLQGKTLQ TKMETVDINK DATA SEQUENCE TVDEYRVGAT IGYSPVAFSL SLNKVTSEFR TGDDYSYING DITFFF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.137 174.600 -0.772 0.000 1.055 1 S CA 0.000 57.862 58.200 -0.564 0.000 1.107 1 S CB 0.000 62.956 63.200 -0.406 0.000 0.593 2 S N 0.771 116.131 115.700 -0.568 0.000 2.541 2 S HA 0.849 5.316 4.470 -0.004 0.000 0.280 2 S C -1.660 172.937 174.600 -0.006 0.000 1.112 2 S CA -0.736 57.288 58.200 -0.292 0.000 0.925 2 S CB 1.664 64.760 63.200 -0.174 0.000 1.067 2 S HN 0.670 nan 8.310 nan 0.000 0.479 3 L N 2.534 123.951 121.223 0.323 0.000 2.356 3 L HA 0.901 5.239 4.340 -0.004 0.000 0.277 3 L C -0.464 176.638 176.870 0.387 0.000 0.996 3 L CA -0.257 54.862 54.840 0.466 0.000 0.822 3 L CB 1.372 43.790 42.059 0.599 0.000 1.256 3 L HN 1.146 nan 8.230 nan 0.000 0.413 4 A N 5.977 128.985 122.820 0.313 0.000 2.414 4 A HA 0.817 5.135 4.320 -0.004 0.000 0.306 4 A C -1.149 176.611 177.584 0.293 0.000 1.054 4 A CA -0.478 51.723 52.037 0.273 0.000 0.724 4 A CB 1.067 20.214 19.000 0.245 0.000 1.267 4 A HN 0.625 nan 8.150 nan 0.000 0.418 5 I N 1.491 122.216 120.570 0.257 0.000 2.433 5 I HA 0.485 4.653 4.170 -0.004 0.000 0.292 5 I C 0.058 176.315 176.117 0.235 0.000 1.001 5 I CA -0.365 61.085 61.300 0.250 0.000 1.119 5 I CB 2.080 40.206 38.000 0.210 0.000 1.289 5 I HN 0.578 nan 8.210 nan 0.000 0.438 6 S N 5.284 121.153 115.700 0.281 0.000 2.521 6 S HA 0.715 5.182 4.470 -0.004 0.000 0.295 6 S C -1.083 173.628 174.600 0.185 0.000 1.098 6 S CA -0.460 57.855 58.200 0.193 0.000 0.999 6 S CB 1.673 64.935 63.200 0.104 0.000 1.034 6 S HN 0.292 nan 8.310 nan 0.000 0.483 7 V N 3.576 123.576 119.914 0.143 0.000 2.487 7 V HA 0.827 4.945 4.120 -0.004 0.000 0.298 7 V C 0.175 176.335 176.094 0.109 0.000 1.028 7 V CA -0.630 61.744 62.300 0.123 0.000 0.860 7 V CB 1.322 33.213 31.823 0.114 0.000 0.991 7 V HN 1.045 nan 8.190 nan 0.000 0.427 8 A N 4.233 127.097 122.820 0.073 0.000 2.324 8 A HA 0.893 5.211 4.320 -0.004 0.000 0.330 8 A C -0.470 177.061 177.584 -0.087 0.000 1.165 8 A CA -0.552 51.508 52.037 0.038 0.000 0.813 8 A CB 1.184 20.194 19.000 0.017 0.000 1.197 8 A HN 0.704 nan 8.150 nan 0.000 0.484 9 N N 0.262 118.958 118.700 -0.008 0.000 2.371 9 N HA 0.131 4.868 4.740 -0.004 0.000 0.280 9 N C -0.252 175.305 175.510 0.078 0.000 1.084 9 N CA -0.179 52.861 53.050 -0.017 0.000 0.892 9 N CB 1.893 40.414 38.487 0.057 0.000 1.653 9 N HN 0.690 nan 8.380 nan 0.000 0.480 10 D N 0.062 120.493 120.400 0.051 0.000 2.219 10 D HA -0.147 4.491 4.640 -0.004 0.000 0.205 10 D C -0.027 176.353 176.300 0.133 0.000 0.970 10 D CA 0.690 54.778 54.000 0.147 0.000 0.851 10 D CB 0.072 40.942 40.800 0.117 0.000 0.943 10 D HN 0.433 nan 8.370 nan 0.000 0.488 11 D N 0.376 120.841 120.400 0.108 0.000 2.352 11 D HA 0.314 4.952 4.640 -0.004 0.000 0.245 11 D C 0.448 176.824 176.300 0.126 0.000 1.224 11 D CA -0.379 53.685 54.000 0.106 0.000 0.879 11 D CB 1.145 42.001 40.800 0.093 0.000 1.057 11 D HN 0.091 nan 8.370 nan 0.000 0.491 12 A N 3.309 126.213 122.820 0.141 0.000 2.251 12 A HA 0.488 4.806 4.320 -0.004 0.000 0.209 12 A C 1.538 179.241 177.584 0.199 0.000 1.187 12 A CA 0.641 52.796 52.037 0.197 0.000 0.823 12 A CB -0.585 18.541 19.000 0.209 0.000 0.846 12 A HN 0.863 nan 8.150 nan 0.000 0.486 13 G N 1.045 109.909 108.800 0.107 0.000 2.622 13 G HA2 -0.435 3.523 3.960 -0.004 0.000 0.307 13 G HA3 -0.435 3.523 3.960 -0.004 0.000 0.307 13 G C 1.157 176.025 174.900 -0.055 0.000 1.226 13 G CA 1.136 46.253 45.100 0.029 0.000 0.997 13 G HN 1.255 nan 8.290 nan 0.000 0.551 14 I N -1.725 118.704 120.570 -0.235 0.000 2.756 14 I HA 0.227 4.395 4.170 -0.004 0.000 0.262 14 I C 2.279 178.165 176.117 -0.386 0.000 1.225 14 I CA 1.822 62.900 61.300 -0.369 0.000 1.472 14 I CB -0.375 37.309 38.000 -0.527 0.000 1.094 14 I HN 0.256 nan 8.210 nan 0.000 0.454 15 F N 0.805 120.765 119.950 0.017 0.000 2.797 15 F HA 0.137 4.662 4.527 -0.004 0.000 0.302 15 F C 2.419 178.230 175.800 0.018 0.000 1.130 15 F CA -0.012 57.995 58.000 0.011 0.000 1.387 15 F CB -0.307 38.702 39.000 0.015 0.000 1.107 15 F HN 0.085 nan 8.300 nan 0.000 0.577 16 Q N 1.719 121.601 119.800 0.137 0.000 2.061 16 Q HA -0.134 4.204 4.340 -0.004 0.000 0.204 16 Q C -0.689 175.363 176.000 0.087 0.000 0.984 16 Q CA 2.026 57.894 55.803 0.109 0.000 0.846 16 Q CB -1.349 27.442 28.738 0.087 0.000 0.902 16 Q HN 0.134 nan 8.270 nan 0.000 0.421 17 P HA -0.102 nan 4.420 nan 0.000 0.216 17 P C 1.038 178.361 177.300 0.039 0.000 1.150 17 P CA 1.621 64.751 63.100 0.049 0.000 0.837 17 P CB -0.062 31.652 31.700 0.023 0.000 0.786 18 S N -0.747 114.983 115.700 0.050 0.000 2.368 18 S HA -0.097 4.371 4.470 -0.004 0.000 0.224 18 S C 1.766 176.355 174.600 -0.018 0.000 1.029 18 S CA 0.752 58.964 58.200 0.020 0.000 0.988 18 S CB -1.092 62.145 63.200 0.062 0.000 0.838 18 S HN 0.049 nan 8.310 nan 0.000 0.462 19 L N 2.726 123.971 121.223 0.036 0.000 2.046 19 L HA -0.063 4.275 4.340 -0.004 0.000 0.208 19 L C 1.636 178.522 176.870 0.027 0.000 1.077 19 L CA 1.651 56.515 54.840 0.039 0.000 0.747 19 L CB -0.782 41.350 42.059 0.122 0.000 0.896 19 L HN 0.156 nan 8.230 nan 0.000 0.432 20 N N -0.020 118.706 118.700 0.045 0.000 2.188 20 N HA -0.096 4.642 4.740 -0.004 0.000 0.184 20 N C 1.835 177.355 175.510 0.018 0.000 1.018 20 N CA 1.431 54.514 53.050 0.057 0.000 0.858 20 N CB -0.525 38.036 38.487 0.123 0.000 0.989 20 N HN 0.485 nan 8.380 nan 0.000 0.426 21 A N 0.689 123.499 122.820 -0.018 0.000 1.933 21 A HA -0.065 4.252 4.320 -0.004 0.000 0.218 21 A C 2.188 179.698 177.584 -0.123 0.000 1.175 21 A CA 0.933 52.940 52.037 -0.051 0.000 0.628 21 A CB -0.562 18.408 19.000 -0.050 0.000 0.814 21 A HN 0.213 nan 8.150 nan 0.000 0.444 22 L N -2.378 118.708 121.223 -0.229 0.000 2.095 22 L HA 0.023 4.360 4.340 -0.004 0.000 0.204 22 L C 1.703 178.276 176.870 -0.494 0.000 1.080 22 L CA 1.835 56.398 54.840 -0.462 0.000 0.759 22 L CB -0.406 41.206 42.059 -0.746 0.000 0.914 22 L HN 0.456 nan 8.230 nan 0.000 0.439 23 Y N -0.602 119.648 120.300 -0.082 0.000 2.445 23 Y HA 0.593 5.140 4.550 -0.004 0.000 0.247 23 Y C 1.176 177.030 175.900 -0.077 0.000 1.129 23 Y CA -0.283 57.751 58.100 -0.111 0.000 1.251 23 Y CB -0.196 38.196 38.460 -0.114 0.000 1.176 23 Y HN 0.123 nan 8.280 nan 0.000 0.522 24 G N -0.096 108.745 108.800 0.069 0.000 2.712 24 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.686 24 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.686 24 G C 0.301 175.255 174.900 0.089 0.000 1.321 24 G CA -0.078 45.063 45.100 0.069 0.000 0.813 24 G HN 0.385 nan 8.290 nan 0.000 0.599 25 H N 1.605 120.695 119.070 0.034 0.000 2.428 25 H HA -0.014 4.540 4.556 -0.004 0.000 0.296 25 H C 0.060 175.415 175.328 0.045 0.000 1.062 25 H CA 1.974 58.046 56.048 0.040 0.000 1.350 25 H CB -0.312 29.466 29.762 0.028 0.000 1.403 25 H HN 0.327 nan 8.280 nan 0.000 0.533 26 P HA -0.079 nan 4.420 nan 0.000 0.218 26 P C 1.415 178.718 177.300 0.005 0.000 1.149 26 P CA 1.673 64.805 63.100 0.054 0.000 0.817 26 P CB -0.220 31.510 31.700 0.051 0.000 0.785 27 A N 0.305 123.126 122.820 0.002 0.000 1.948 27 A HA -0.186 4.132 4.320 -0.004 0.000 0.220 27 A C 2.243 179.836 177.584 0.015 0.000 1.177 27 A CA 2.173 54.220 52.037 0.016 0.000 0.636 27 A CB -1.574 17.432 19.000 0.010 0.000 0.815 27 A HN 0.234 nan 8.150 nan 0.000 0.449 28 A N -0.930 121.833 122.820 -0.095 0.000 2.167 28 A HA 0.025 4.342 4.320 -0.004 0.000 0.214 28 A C 1.398 178.911 177.584 -0.119 0.000 1.151 28 A CA 1.206 53.161 52.037 -0.136 0.000 0.735 28 A CB -0.233 18.568 19.000 -0.332 0.000 0.802 28 A HN 0.441 nan 8.150 nan 0.000 0.467 29 D N -0.230 120.118 120.400 -0.087 0.000 2.323 29 D HA 0.029 4.666 4.640 -0.004 0.000 0.209 29 D C 0.903 177.214 176.300 0.018 0.000 0.973 29 D CA 0.393 54.391 54.000 -0.003 0.000 0.874 29 D CB 0.127 40.955 40.800 0.046 0.000 0.930 29 D HN 0.396 nan 8.370 nan 0.000 0.521 30 R N -0.466 120.052 120.500 0.030 0.000 2.546 30 R HA 0.528 4.866 4.340 -0.004 0.000 0.266 30 R C 0.844 177.163 176.300 0.031 0.000 1.086 30 R CA -0.182 55.936 56.100 0.031 0.000 1.160 30 R CB 1.152 31.492 30.300 0.068 0.000 1.138 30 R HN -0.016 nan 8.270 nan 0.000 0.567 31 G N 0.132 108.915 108.800 -0.029 0.000 4.765 31 G HA2 0.013 3.970 3.960 -0.004 0.000 0.276 31 G HA3 0.013 3.970 3.960 -0.004 0.000 0.276 31 G C -0.102 174.723 174.900 -0.124 0.000 0.986 31 G CA -0.286 44.792 45.100 -0.036 0.000 0.755 31 G HN 0.530 nan 8.290 nan 0.000 0.391 32 D N -0.014 120.218 120.400 -0.280 0.000 2.160 32 D HA -0.198 4.440 4.640 -0.004 0.000 0.189 32 D C 0.633 176.841 176.300 -0.152 0.000 1.003 32 D CA 1.292 55.046 54.000 -0.411 0.000 0.846 32 D CB -0.106 40.027 40.800 -1.111 0.000 0.949 32 D HN 0.511 nan 8.370 nan 0.000 0.446 33 Y N 0.182 120.269 120.300 -0.355 0.000 2.504 33 Y HA 0.234 4.782 4.550 -0.004 0.000 0.339 33 Y C 1.000 176.794 175.900 -0.176 0.000 0.974 33 Y CA -0.570 57.389 58.100 -0.234 0.000 1.232 33 Y CB 1.238 39.570 38.460 -0.213 0.000 1.108 33 Y HN -0.202 nan 8.280 nan 0.000 0.509 34 T N 3.727 118.165 114.554 -0.194 0.000 3.044 34 T HA 0.428 4.775 4.350 -0.004 0.000 0.255 34 T C -0.094 174.474 174.700 -0.220 0.000 1.073 34 T CA 0.755 62.779 62.100 -0.126 0.000 1.125 34 T CB -0.065 68.852 68.868 0.082 0.000 0.908 34 T HN 0.687 nan 8.240 nan 0.000 0.480 35 A N -0.614 121.973 122.820 -0.388 0.000 2.577 35 A HA 0.680 4.998 4.320 -0.004 0.000 0.297 35 A C -0.351 177.052 177.584 -0.302 0.000 1.060 35 A CA -0.294 51.580 52.037 -0.272 0.000 0.697 35 A CB 1.156 20.126 19.000 -0.049 0.000 1.281 35 A HN 0.358 nan 8.150 nan 0.000 0.402 36 G N 0.054 108.741 108.800 -0.188 0.000 2.617 36 G HA2 0.690 4.647 3.960 -0.004 0.000 0.306 36 G HA3 0.690 4.647 3.960 -0.004 0.000 0.306 36 G C -1.889 173.069 174.900 0.097 0.000 1.360 36 G CA -0.503 44.631 45.100 0.056 0.000 0.983 36 G HN 1.266 nan 8.290 nan 0.000 0.496 37 L N 1.857 123.163 121.223 0.138 0.000 2.410 37 L HA 0.897 5.235 4.340 -0.004 0.000 0.270 37 L C -1.816 175.166 176.870 0.188 0.000 0.983 37 L CA -1.282 53.641 54.840 0.138 0.000 0.822 37 L CB 1.794 43.899 42.059 0.077 0.000 1.285 37 L HN 0.495 nan 8.230 nan 0.000 0.409 38 F N 5.955 125.920 119.950 0.025 0.000 2.574 38 F HA 0.714 5.239 4.527 -0.004 0.000 0.313 38 F C -2.167 173.646 175.800 0.022 0.000 1.130 38 F CA -0.797 57.205 58.000 0.002 0.000 0.936 38 F CB 1.723 40.735 39.000 0.019 0.000 1.219 38 F HN 0.439 nan 8.300 nan 0.000 0.445 39 L N 5.577 126.526 121.223 -0.456 0.000 2.381 39 L HA 0.979 5.317 4.340 -0.004 0.000 0.274 39 L C -0.785 175.713 176.870 -0.620 0.000 0.988 39 L CA -0.191 54.474 54.840 -0.291 0.000 0.824 39 L CB 1.737 43.715 42.059 -0.135 0.000 1.263 39 L HN 0.781 nan 8.230 nan 0.000 0.410 40 G N 2.979 111.640 108.800 -0.232 0.000 2.660 40 G HA2 0.511 4.468 3.960 -0.004 0.000 0.294 40 G HA3 0.511 4.468 3.960 -0.004 0.000 0.294 40 G C -2.476 172.562 174.900 0.230 0.000 1.369 40 G CA -0.509 44.523 45.100 -0.113 0.000 0.912 40 G HN 0.586 nan 8.290 nan 0.000 0.479 41 Y N 0.759 121.148 120.300 0.148 0.000 2.386 41 Y HA 0.657 5.204 4.550 -0.004 0.000 0.334 41 Y C -0.435 175.565 175.900 0.168 0.000 1.002 41 Y CA -0.622 57.590 58.100 0.187 0.000 1.068 41 Y CB 2.141 40.738 38.460 0.230 0.000 1.203 41 Y HN 0.540 nan 8.280 nan 0.000 0.443 42 S N 4.369 119.719 115.700 -0.583 0.000 2.472 42 S HA 0.315 4.783 4.470 -0.004 0.000 0.303 42 S C -1.801 172.322 174.600 -0.795 0.000 1.099 42 S CA -0.512 57.388 58.200 -0.499 0.000 1.077 42 S CB 0.782 63.788 63.200 -0.325 0.000 1.031 42 S HN 0.716 nan 8.310 nan 0.000 0.487 43 H N 2.148 120.901 119.070 -0.529 0.000 2.589 43 H HA 0.329 4.882 4.556 -0.004 0.000 0.335 43 H C -1.087 174.109 175.328 -0.219 0.000 1.019 43 H CA -0.941 54.911 56.048 -0.328 0.000 1.213 43 H CB 0.652 30.399 29.762 -0.026 0.000 1.472 43 H HN 0.564 nan 8.280 nan 0.000 0.508 44 D N 5.552 125.561 120.400 -0.652 0.000 2.346 44 D HA -0.022 4.615 4.640 -0.004 0.000 0.260 44 D C 0.626 176.574 176.300 -0.586 0.000 1.252 44 D CA -0.222 53.460 54.000 -0.529 0.000 0.895 44 D CB 1.147 41.741 40.800 -0.342 0.000 1.097 44 D HN 0.479 nan 8.370 nan 0.000 0.489 45 L N 2.293 123.327 121.223 -0.315 0.000 2.131 45 L HA 0.031 4.369 4.340 -0.004 0.000 0.206 45 L C 1.512 178.345 176.870 -0.061 0.000 1.087 45 L CA 1.236 56.017 54.840 -0.099 0.000 0.767 45 L CB -0.256 41.860 42.059 0.095 0.000 0.917 45 L HN 0.718 nan 8.230 nan 0.000 0.441 46 T N -6.985 107.512 114.554 -0.095 0.000 2.804 46 T HA 0.256 4.604 4.350 -0.004 0.000 0.290 46 T C 0.249 174.902 174.700 -0.077 0.000 1.099 46 T CA -0.640 61.426 62.100 -0.055 0.000 1.011 46 T CB 1.041 69.904 68.868 -0.008 0.000 1.291 46 T HN -0.201 nan 8.240 nan 0.000 0.523 47 D N 0.469 120.846 120.400 -0.038 0.000 2.218 47 D HA 0.097 4.735 4.640 -0.004 0.000 0.204 47 D C 1.959 178.279 176.300 0.033 0.000 0.976 47 D CA 1.598 55.587 54.000 -0.017 0.000 0.853 47 D CB -0.327 40.458 40.800 -0.025 0.000 0.939 47 D HN 0.722 nan 8.370 nan 0.000 0.481 48 A N -0.841 121.974 122.820 -0.008 0.000 2.195 48 A HA 0.288 4.606 4.320 -0.004 0.000 0.210 48 A C 0.703 178.216 177.584 -0.118 0.000 1.165 48 A CA 0.108 52.140 52.037 -0.008 0.000 0.806 48 A CB 0.546 19.530 19.000 -0.026 0.000 0.847 48 A HN 0.047 nan 8.150 nan 0.000 0.482 49 S N -0.165 115.354 115.700 -0.301 0.000 2.575 49 S HA 0.523 4.991 4.470 -0.004 0.000 0.278 49 S C -0.995 173.155 174.600 -0.751 0.000 1.139 49 S CA -0.621 57.157 58.200 -0.704 0.000 0.954 49 S CB 1.583 64.366 63.200 -0.695 0.000 1.054 49 S HN 0.479 nan 8.310 nan 0.000 0.483 50 Q N 1.336 120.569 119.800 -0.947 0.000 2.377 50 Q HA 0.630 4.967 4.340 -0.004 0.000 0.271 50 Q C -1.510 174.222 176.000 -0.448 0.000 1.077 50 Q CA -0.969 54.447 55.803 -0.645 0.000 0.820 50 Q CB 2.561 30.905 28.738 -0.657 0.000 1.347 50 Q HN 0.485 nan 8.270 nan 0.000 0.444 51 L N 1.557 122.705 121.223 -0.126 0.000 2.322 51 L HA 0.576 4.914 4.340 -0.004 0.000 0.281 51 L C -0.976 175.934 176.870 0.067 0.000 1.014 51 L CA 0.022 54.919 54.840 0.096 0.000 0.815 51 L CB 1.893 44.103 42.059 0.252 0.000 1.247 51 L HN 0.742 nan 8.230 nan 0.000 0.421 52 S N 3.803 119.573 115.700 0.116 0.000 2.542 52 S HA 0.739 5.207 4.470 -0.004 0.000 0.293 52 S C -0.906 173.877 174.600 0.305 0.000 1.089 52 S CA -0.638 57.652 58.200 0.149 0.000 0.961 52 S CB 1.521 64.758 63.200 0.063 0.000 1.062 52 S HN 0.507 nan 8.310 nan 0.000 0.483 53 F N 3.751 123.809 119.950 0.180 0.000 2.546 53 F HA 0.747 5.272 4.527 -0.004 0.000 0.320 53 F C -0.335 175.550 175.800 0.141 0.000 1.076 53 F CA -0.385 57.706 58.000 0.152 0.000 0.928 53 F CB 1.705 40.778 39.000 0.122 0.000 1.189 53 F HN 0.986 nan 8.300 nan 0.000 0.465 54 H N 5.026 123.433 119.070 -1.105 0.000 3.017 54 H HA 0.644 5.198 4.556 -0.004 0.000 0.346 54 H C -1.706 172.892 175.328 -1.216 0.000 1.286 54 H CA -1.089 54.281 56.048 -1.129 0.000 1.120 54 H CB 1.652 30.934 29.762 -0.799 0.000 1.860 54 H HN 0.853 nan 8.280 nan 0.000 0.542 55 I N -0.423 119.590 120.570 -0.928 0.000 2.686 55 I HA 0.904 5.072 4.170 -0.004 0.000 0.295 55 I C -1.233 174.576 176.117 -0.515 0.000 1.114 55 I CA -0.980 59.931 61.300 -0.648 0.000 1.038 55 I CB 2.108 39.867 38.000 -0.402 0.000 1.238 55 I HN 0.892 nan 8.210 nan 0.000 0.420 56 A N 4.484 126.990 122.820 -0.523 0.000 2.604 56 A HA 0.682 5.000 4.320 -0.004 0.000 0.295 56 A C -1.644 175.708 177.584 -0.385 0.000 1.067 56 A CA -0.592 51.191 52.037 -0.422 0.000 0.683 56 A CB 2.303 21.090 19.000 -0.354 0.000 1.281 56 A HN 0.825 nan 8.150 nan 0.000 0.407 57 Q N 1.123 120.869 119.800 -0.091 0.000 2.321 57 Q HA 0.457 4.794 4.340 -0.004 0.000 0.270 57 Q C -1.746 174.367 176.000 0.188 0.000 1.032 57 Q CA -0.560 55.273 55.803 0.050 0.000 0.784 57 Q CB 1.593 30.353 28.738 0.037 0.000 1.264 57 Q HN 0.764 nan 8.270 nan 0.000 0.448 58 D N 4.779 125.371 120.400 0.321 0.000 2.375 58 D HA 0.471 5.109 4.640 -0.004 0.000 0.247 58 D C -0.461 175.965 176.300 0.210 0.000 1.061 58 D CA -0.282 53.921 54.000 0.339 0.000 0.834 58 D CB 1.789 42.886 40.800 0.496 0.000 1.247 58 D HN 0.513 nan 8.370 nan 0.000 0.489 59 I N 2.127 122.694 120.570 -0.005 0.000 2.433 59 I HA 0.300 4.467 4.170 -0.004 0.000 0.292 59 I C -0.880 175.081 176.117 -0.260 0.000 1.001 59 I CA -0.803 60.540 61.300 0.071 0.000 1.119 59 I CB 1.051 39.187 38.000 0.227 0.000 1.289 59 I HN 0.178 nan 8.210 nan 0.000 0.438 60 Y N 3.389 123.886 120.300 0.329 0.000 2.509 60 Y HA 0.654 5.202 4.550 -0.004 0.000 0.341 60 Y C 0.304 176.187 175.900 -0.029 0.000 1.038 60 Y CA -0.734 57.451 58.100 0.141 0.000 1.089 60 Y CB 2.179 40.687 38.460 0.081 0.000 1.241 60 Y HN 0.474 nan 8.280 nan 0.000 0.468 61 S N 2.413 118.058 115.700 -0.092 0.000 2.533 61 S HA 0.594 5.062 4.470 -0.004 0.000 0.271 61 S C -3.098 171.162 174.600 -0.567 0.000 1.143 61 S CA -1.674 56.197 58.200 -0.549 0.000 0.891 61 S CB 1.482 64.524 63.200 -0.264 0.000 1.105 61 S HN 0.254 nan 8.310 nan 0.000 0.468 62 P HA 0.232 nan 4.420 nan 0.000 0.270 62 P C -0.800 176.286 177.300 -0.357 0.000 1.227 62 P CA -0.159 62.629 63.100 -0.521 0.000 0.788 62 P CB 0.337 31.690 31.700 -0.579 0.000 0.926 63 S N -0.464 115.116 115.700 -0.199 0.000 2.593 63 S HA 0.652 5.120 4.470 -0.004 0.000 0.297 63 S C 0.677 175.215 174.600 -0.103 0.000 1.112 63 S CA 0.222 58.345 58.200 -0.128 0.000 1.043 63 S CB 1.207 64.369 63.200 -0.062 0.000 1.054 63 S HN 0.929 nan 8.310 nan 0.000 0.516 64 G N 2.025 110.783 108.800 -0.069 0.000 2.611 64 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.301 64 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.301 64 G C 1.109 175.977 174.900 -0.053 0.000 1.233 64 G CA 0.529 45.607 45.100 -0.037 0.000 0.993 64 G HN 1.306 nan 8.290 nan 0.000 0.553 65 A N -0.370 122.431 122.820 -0.032 0.000 2.019 65 A HA -0.052 4.265 4.320 -0.004 0.000 0.219 65 A C 2.143 179.697 177.584 -0.050 0.000 1.164 65 A CA 2.324 54.346 52.037 -0.025 0.000 0.644 65 A CB -0.532 18.464 19.000 -0.007 0.000 0.805 65 A HN 0.685 nan 8.150 nan 0.000 0.449 66 N N 0.361 119.013 118.700 -0.080 0.000 2.289 66 N HA -0.133 4.604 4.740 -0.004 0.000 0.184 66 N C 1.394 176.808 175.510 -0.160 0.000 1.016 66 N CA 1.264 54.248 53.050 -0.110 0.000 0.872 66 N CB -0.314 38.094 38.487 -0.132 0.000 0.973 66 N HN 0.589 nan 8.380 nan 0.000 0.433 67 K N 0.535 120.794 120.400 -0.235 0.000 2.211 67 K HA -0.017 4.301 4.320 -0.004 0.000 0.204 67 K C 1.532 177.992 176.600 -0.232 0.000 1.047 67 K CA 0.870 56.921 56.287 -0.393 0.000 0.935 67 K CB 0.055 32.166 32.500 -0.648 0.000 0.728 67 K HN 0.205 nan 8.250 nan 0.000 0.452 68 R N 0.754 121.215 120.500 -0.064 0.000 2.334 68 R HA 0.099 4.437 4.340 -0.004 0.000 0.216 68 R C 0.081 176.438 176.300 0.095 0.000 0.905 68 R CA 0.058 56.214 56.100 0.093 0.000 1.064 68 R CB 0.377 30.744 30.300 0.113 0.000 1.046 68 R HN 0.076 nan 8.270 nan 0.000 0.508 69 K N 1.504 121.935 120.400 0.052 0.000 2.202 69 K HA 0.091 4.409 4.320 -0.004 0.000 0.264 69 K C -1.603 175.041 176.600 0.073 0.000 1.010 69 K CA -1.510 54.806 56.287 0.048 0.000 0.940 69 K CB 0.674 33.181 32.500 0.012 0.000 0.983 69 K HN -0.163 nan 8.250 nan 0.000 0.475 70 P HA -0.071 nan 4.420 nan 0.000 0.225 70 P C -0.511 176.827 177.300 0.063 0.000 1.156 70 P CA 1.221 64.362 63.100 0.068 0.000 0.787 70 P CB 0.485 32.217 31.700 0.053 0.000 0.802 71 E N -1.307 118.919 120.200 0.044 0.000 2.423 71 E HA 0.608 4.956 4.350 -0.004 0.000 0.269 71 E C -0.736 175.868 176.600 0.006 0.000 0.948 71 E CA -1.218 55.200 56.400 0.031 0.000 0.802 71 E CB 1.594 31.303 29.700 0.016 0.000 1.339 71 E HN -0.130 nan 8.360 nan 0.000 0.445 72 A N 0.696 123.506 122.820 -0.016 0.000 2.483 72 A HA 0.293 4.611 4.320 -0.004 0.000 0.238 72 A C -0.291 177.250 177.584 -0.072 0.000 1.070 72 A CA -0.170 51.825 52.037 -0.070 0.000 0.770 72 A CB 0.182 19.127 19.000 -0.092 0.000 1.008 72 A HN 0.258 nan 8.150 nan 0.000 0.497 73 V N 3.250 123.105 119.914 -0.099 0.000 2.398 73 V HA 0.242 4.360 4.120 -0.004 0.000 0.286 73 V C 0.398 176.435 176.094 -0.096 0.000 1.026 73 V CA -0.809 61.444 62.300 -0.080 0.000 0.868 73 V CB 1.326 33.104 31.823 -0.074 0.000 0.982 73 V HN 0.981 nan 8.190 nan 0.000 0.443 74 K N 3.671 124.026 120.400 -0.075 0.000 2.484 74 K HA 0.374 4.692 4.320 -0.004 0.000 0.280 74 K C 1.076 177.637 176.600 -0.064 0.000 1.013 74 K CA 1.444 57.684 56.287 -0.078 0.000 1.029 74 K CB 0.039 32.507 32.500 -0.053 0.000 0.902 74 K HN 1.060 nan 8.250 nan 0.000 0.481 75 G N 2.356 111.109 108.800 -0.079 0.000 2.195 75 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.224 75 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.224 75 G C -0.346 174.567 174.900 0.021 0.000 0.990 75 G CA 0.126 45.219 45.100 -0.012 0.000 0.639 75 G HN 0.736 nan 8.290 nan 0.000 0.514 76 D N -0.224 120.102 120.400 -0.124 0.000 2.581 76 D HA 0.541 5.178 4.640 -0.004 0.000 0.232 76 D C 0.720 176.752 176.300 -0.447 0.000 1.143 76 D CA -0.763 53.147 54.000 -0.150 0.000 0.881 76 D CB 1.043 41.801 40.800 -0.070 0.000 1.500 76 D HN 0.485 nan 8.370 nan 0.000 0.458 77 R N 0.849 121.011 120.500 -0.563 0.000 2.694 77 R HA 0.623 4.960 4.340 -0.004 0.000 0.268 77 R C -0.085 175.982 176.300 -0.388 0.000 1.061 77 R CA -0.576 55.205 56.100 -0.531 0.000 1.133 77 R CB 0.272 30.330 30.300 -0.403 0.000 1.020 77 R HN 0.258 nan 8.270 nan 0.000 0.475 78 A N 2.512 125.129 122.820 -0.338 0.000 2.313 78 A HA 0.350 4.668 4.320 -0.004 0.000 0.261 78 A C -0.469 176.904 177.584 -0.350 0.000 1.090 78 A CA -0.660 51.202 52.037 -0.293 0.000 0.807 78 A CB 0.092 18.975 19.000 -0.194 0.000 1.055 78 A HN 0.594 nan 8.150 nan 0.000 0.492 79 F N 1.052 120.764 119.950 -0.397 0.000 2.563 79 F HA 0.371 4.895 4.527 -0.004 0.000 0.363 79 F C 1.324 176.912 175.800 -0.355 0.000 1.123 79 F CA 1.675 59.283 58.000 -0.654 0.000 1.307 79 F CB 0.763 38.848 39.000 -1.525 0.000 1.115 79 F HN 0.697 nan 8.300 nan 0.000 0.592 80 S N 1.417 117.175 115.700 0.097 0.000 2.611 80 S HA 0.927 5.394 4.470 -0.004 0.000 0.268 80 S C -1.293 173.667 174.600 0.601 0.000 1.156 80 S CA -0.627 57.780 58.200 0.346 0.000 0.817 80 S CB 1.578 64.893 63.200 0.192 0.000 1.122 80 S HN 1.094 nan 8.310 nan 0.000 0.466 81 A N 0.729 123.889 122.820 0.567 0.000 2.572 81 A HA 0.834 5.151 4.320 -0.004 0.000 0.295 81 A C -1.851 176.068 177.584 0.558 0.000 1.072 81 A CA -0.605 51.767 52.037 0.559 0.000 0.691 81 A CB 1.512 20.768 19.000 0.427 0.000 1.291 81 A HN 1.552 nan 8.150 nan 0.000 0.404 82 F N 2.075 122.270 119.950 0.409 0.000 2.499 82 F HA 0.677 5.202 4.527 -0.004 0.000 0.333 82 F C -1.532 174.523 175.800 0.424 0.000 1.138 82 F CA -1.773 56.458 58.000 0.385 0.000 0.945 82 F CB 1.508 40.783 39.000 0.460 0.000 1.181 82 F HN 0.453 nan 8.300 nan 0.000 0.435 83 L N 8.064 129.430 121.223 0.239 0.000 2.313 83 L HA 0.577 4.914 4.340 -0.004 0.000 0.283 83 L C -1.294 175.551 176.870 -0.041 0.000 1.013 83 L CA -0.148 54.720 54.840 0.046 0.000 0.816 83 L CB 0.955 43.046 42.059 0.054 0.000 1.236 83 L HN 0.792 nan 8.230 nan 0.000 0.419 84 H N 0.637 119.500 119.070 -0.345 0.000 3.012 84 H HA 0.800 5.353 4.556 -0.004 0.000 0.367 84 H C -1.118 174.057 175.328 -0.255 0.000 1.211 84 H CA -0.966 54.895 56.048 -0.311 0.000 1.139 84 H CB 1.919 31.339 29.762 -0.570 0.000 1.838 84 H HN 0.503 nan 8.280 nan 0.000 0.550 85 T N 1.090 115.538 114.554 -0.177 0.000 2.900 85 T HA 0.718 5.066 4.350 -0.004 0.000 0.303 85 T C -0.545 173.938 174.700 -0.361 0.000 1.142 85 T CA 0.032 61.848 62.100 -0.473 0.000 1.007 85 T CB 1.625 70.354 68.868 -0.231 0.000 1.156 85 T HN 1.238 nan 8.240 nan 0.000 0.490 86 G N 1.840 110.269 108.800 -0.617 0.000 2.550 86 G HA2 0.613 4.571 3.960 -0.004 0.000 0.293 86 G HA3 0.613 4.571 3.960 -0.004 0.000 0.293 86 G C -2.261 172.694 174.900 0.091 0.000 1.402 86 G CA -0.712 44.346 45.100 -0.070 0.000 0.784 86 G HN 0.820 nan 8.290 nan 0.000 0.482 87 L N -0.158 121.200 121.223 0.224 0.000 2.341 87 L HA 0.821 5.159 4.340 -0.004 0.000 0.267 87 L C -0.329 176.693 176.870 0.253 0.000 1.009 87 L CA -0.765 54.233 54.840 0.264 0.000 0.819 87 L CB 2.523 44.720 42.059 0.230 0.000 1.323 87 L HN 0.674 nan 8.230 nan 0.000 0.425 88 E N 1.387 121.732 120.200 0.241 0.000 2.352 88 E HA 0.173 4.521 4.350 -0.004 0.000 0.280 88 E C -2.115 174.618 176.600 0.221 0.000 0.930 88 E CA -0.673 55.852 56.400 0.209 0.000 0.765 88 E CB 2.362 32.154 29.700 0.153 0.000 1.219 88 E HN 0.569 nan 8.360 nan 0.000 0.434 89 W N 5.178 126.476 121.300 -0.003 0.000 2.433 89 W HA 0.474 5.132 4.660 -0.003 0.000 0.315 89 W C -1.314 175.103 176.519 -0.170 0.000 1.087 89 W CA -0.544 56.759 57.345 -0.070 0.000 1.205 89 W CB 1.384 30.825 29.460 -0.031 0.000 1.288 89 W HN 0.528 nan 8.180 nan 0.000 0.504 90 N N 4.208 122.440 118.700 -0.780 0.000 2.461 90 N HA 0.298 5.036 4.740 -0.004 0.000 0.284 90 N C -2.070 172.817 175.510 -1.039 0.000 1.049 90 N CA -0.053 52.559 53.050 -0.730 0.000 0.889 90 N CB 2.121 40.323 38.487 -0.475 0.000 1.365 90 N HN 0.268 nan 8.380 nan 0.000 0.499 91 S N 3.221 118.322 115.700 -0.999 0.000 2.540 91 S HA 0.541 5.009 4.470 -0.004 0.000 0.275 91 S C -1.285 173.050 174.600 -0.443 0.000 1.123 91 S CA -0.716 56.984 58.200 -0.832 0.000 0.907 91 S CB 0.536 63.175 63.200 -0.936 0.000 1.081 91 S HN 0.453 nan 8.310 nan 0.000 0.476 92 L N 4.283 125.388 121.223 -0.198 0.000 2.315 92 L HA 0.427 4.765 4.340 -0.004 0.000 0.283 92 L C 1.381 178.236 176.870 -0.025 0.000 1.089 92 L CA -0.423 54.360 54.840 -0.095 0.000 0.833 92 L CB 0.989 43.002 42.059 -0.076 0.000 1.170 92 L HN 0.918 nan 8.230 nan 0.000 0.442 93 A N 2.847 125.676 122.820 0.014 0.000 1.903 93 A HA 0.066 4.383 4.320 -0.004 0.000 0.213 93 A C 1.118 178.615 177.584 -0.144 0.000 1.185 93 A CA 1.440 53.490 52.037 0.022 0.000 0.628 93 A CB -0.017 18.982 19.000 -0.003 0.000 0.830 93 A HN 0.750 nan 8.150 nan 0.000 0.446 94 T N -3.779 110.582 114.554 -0.321 0.000 2.618 94 T HA 0.310 4.658 4.350 -0.004 0.000 0.286 94 T C 0.283 174.850 174.700 -0.222 0.000 1.027 94 T CA 0.034 61.957 62.100 -0.294 0.000 1.063 94 T CB 0.378 68.940 68.868 -0.511 0.000 1.440 94 T HN 0.201 nan 8.240 nan 0.000 0.505 95 N N 0.037 118.698 118.700 -0.065 0.000 2.521 95 N HA 0.015 4.753 4.740 -0.004 0.000 0.188 95 N C 1.106 176.696 175.510 0.133 0.000 1.146 95 N CA 0.438 53.514 53.050 0.043 0.000 0.893 95 N CB -0.360 38.190 38.487 0.104 0.000 0.975 95 N HN 0.869 nan 8.380 nan 0.000 0.451 96 W N -1.733 119.598 121.300 0.051 0.000 2.870 96 W HA 0.533 5.190 4.660 -0.004 0.000 0.358 96 W C -0.919 175.640 176.519 0.068 0.000 1.043 96 W CA -0.604 56.774 57.345 0.056 0.000 1.692 96 W CB -0.089 29.398 29.460 0.044 0.000 1.100 96 W HN -0.113 nan 8.180 nan 0.000 0.557 97 L N 2.223 123.239 121.223 -0.346 0.000 2.464 97 L HA 0.553 4.890 4.340 -0.004 0.000 0.266 97 L C -0.576 176.219 176.870 -0.125 0.000 0.965 97 L CA -0.995 53.676 54.840 -0.283 0.000 0.833 97 L CB 2.120 43.774 42.059 -0.674 0.000 1.296 97 L HN 0.003 nan 8.230 nan 0.000 0.405 98 R N 3.522 124.011 120.500 -0.018 0.000 2.599 98 R HA 0.689 5.026 4.340 -0.004 0.000 0.295 98 R C -1.839 174.511 176.300 0.083 0.000 0.963 98 R CA -0.499 55.590 56.100 -0.019 0.000 0.883 98 R CB 1.616 31.873 30.300 -0.072 0.000 1.171 98 R HN 0.678 nan 8.270 nan 0.000 0.450 99 Y N 0.058 120.325 120.300 -0.057 0.000 2.581 99 Y HA 0.664 5.211 4.550 -0.004 0.000 0.345 99 Y C -1.322 174.577 175.900 -0.003 0.000 1.036 99 Y CA -1.255 56.839 58.100 -0.009 0.000 1.042 99 Y CB 1.721 40.196 38.460 0.024 0.000 1.289 99 Y HN 0.403 nan 8.280 nan 0.000 0.471 100 R N 2.241 122.786 120.500 0.074 0.000 2.651 100 R HA 0.700 5.037 4.340 -0.004 0.000 0.278 100 R C -2.018 174.397 176.300 0.192 0.000 1.010 100 R CA -1.015 55.094 56.100 0.015 0.000 0.896 100 R CB 2.648 32.937 30.300 -0.019 0.000 1.211 100 R HN 0.831 nan 8.270 nan 0.000 0.456 101 L N 1.262 122.624 121.223 0.232 0.000 2.438 101 L HA 0.717 5.054 4.340 -0.004 0.000 0.270 101 L C -0.076 176.916 176.870 0.204 0.000 0.972 101 L CA -0.782 54.198 54.840 0.234 0.000 0.831 101 L CB 2.459 44.687 42.059 0.283 0.000 1.273 101 L HN 0.809 nan 8.230 nan 0.000 0.405 102 G N 0.757 109.658 108.800 0.168 0.000 2.690 102 G HA2 0.746 4.703 3.960 -0.004 0.000 0.293 102 G HA3 0.746 4.703 3.960 -0.004 0.000 0.293 102 G C -1.442 173.567 174.900 0.183 0.000 1.399 102 G CA -0.350 44.858 45.100 0.180 0.000 0.890 102 G HN 0.313 nan 8.290 nan 0.000 0.485 103 T N 1.103 115.779 114.554 0.204 0.000 2.881 103 T HA 0.584 4.932 4.350 -0.004 0.000 0.290 103 T C -1.466 173.383 174.700 0.248 0.000 1.000 103 T CA -0.487 61.746 62.100 0.222 0.000 0.978 103 T CB 2.010 70.988 68.868 0.182 0.000 0.997 103 T HN 0.392 nan 8.240 nan 0.000 0.443 104 D N 1.877 122.450 120.400 0.289 0.000 2.252 104 D HA 0.605 5.243 4.640 -0.004 0.000 0.245 104 D C -0.017 176.460 176.300 0.295 0.000 1.009 104 D CA -0.558 53.616 54.000 0.290 0.000 0.870 104 D CB 1.250 42.276 40.800 0.377 0.000 1.251 104 D HN 0.571 nan 8.370 nan 0.000 0.460 105 I N -1.686 119.027 120.570 0.239 0.000 2.562 105 I HA 0.949 5.116 4.170 -0.004 0.000 0.301 105 I C 0.268 176.541 176.117 0.261 0.000 1.003 105 I CA -0.656 60.801 61.300 0.261 0.000 1.127 105 I CB 2.068 40.191 38.000 0.205 0.000 1.304 105 I HN 0.390 nan 8.210 nan 0.000 0.446 106 G N 2.923 111.904 108.800 0.301 0.000 2.548 106 G HA2 0.537 4.495 3.960 -0.004 0.000 0.301 106 G HA3 0.537 4.495 3.960 -0.004 0.000 0.301 106 G C -2.063 172.961 174.900 0.206 0.000 1.349 106 G CA -0.558 44.719 45.100 0.295 0.000 0.792 106 G HN 0.738 nan 8.290 nan 0.000 0.481 107 V N -0.150 119.848 119.914 0.141 0.000 2.808 107 V HA 0.728 4.845 4.120 -0.004 0.000 0.308 107 V C -1.208 174.973 176.094 0.145 0.000 1.099 107 V CA -0.857 61.359 62.300 -0.140 0.000 0.920 107 V CB 1.692 33.053 31.823 -0.768 0.000 1.014 107 V HN 0.687 nan 8.190 nan 0.000 0.425 108 I N 6.345 126.963 120.570 0.080 0.000 2.354 108 I HA 0.902 5.070 4.170 -0.004 0.000 0.292 108 I C 0.577 176.807 176.117 0.189 0.000 0.989 108 I CA 0.371 61.804 61.300 0.221 0.000 1.188 108 I CB 1.536 39.690 38.000 0.257 0.000 1.342 108 I HN 0.992 nan 8.210 nan 0.000 0.457 109 G N 5.911 114.834 108.800 0.205 0.000 2.369 109 G HA2 0.051 4.008 3.960 -0.004 0.000 0.293 109 G HA3 0.051 4.008 3.960 -0.004 0.000 0.293 109 G C -2.839 172.164 174.900 0.171 0.000 1.301 109 G CA -0.717 44.491 45.100 0.180 0.000 0.913 109 G HN 0.281 nan 8.290 nan 0.000 0.540 110 P HA -0.054 nan 4.420 nan 0.000 0.217 110 P C 1.045 178.390 177.300 0.075 0.000 1.151 110 P CA 1.747 64.921 63.100 0.123 0.000 0.849 110 P CB 0.088 31.855 31.700 0.111 0.000 0.787 111 D N -1.317 119.124 120.400 0.069 0.000 2.310 111 D HA -0.057 4.581 4.640 -0.004 0.000 0.212 111 D C 1.796 178.117 176.300 0.036 0.000 0.965 111 D CA 0.948 54.984 54.000 0.060 0.000 0.879 111 D CB -0.632 40.219 40.800 0.086 0.000 0.921 111 D HN 0.121 nan 8.370 nan 0.000 0.510 112 A N -0.203 122.647 122.820 0.050 0.000 2.167 112 A HA 0.336 4.653 4.320 -0.004 0.000 0.214 112 A C 1.881 179.496 177.584 0.052 0.000 1.151 112 A CA 1.104 53.190 52.037 0.082 0.000 0.735 112 A CB -0.311 18.798 19.000 0.182 0.000 0.802 112 A HN 0.247 nan 8.150 nan 0.000 0.467 113 G N -2.086 106.717 108.800 0.005 0.000 2.147 113 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.244 113 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.244 113 G C 1.171 175.962 174.900 -0.181 0.000 1.005 113 G CA 0.699 45.752 45.100 -0.077 0.000 0.713 113 G HN 1.217 nan 8.290 nan 0.000 0.515 114 G N -0.355 108.319 108.800 -0.210 0.000 2.418 114 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.217 114 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.217 114 G C 1.415 175.616 174.900 -1.166 0.000 1.158 114 G CA 1.709 46.550 45.100 -0.432 0.000 0.771 114 G HN 0.730 nan 8.290 nan 0.000 0.545 115 Q N 0.033 118.905 119.800 -1.546 0.000 2.050 115 Q HA -0.133 4.205 4.340 -0.004 0.000 0.202 115 Q C 2.424 177.932 176.000 -0.820 0.000 0.980 115 Q CA 1.789 56.595 55.803 -1.662 0.000 0.840 115 Q CB -0.097 28.077 28.738 -0.940 0.000 0.898 115 Q HN 0.501 nan 8.270 nan 0.000 0.424 116 E N -0.262 119.635 120.200 -0.504 0.000 2.058 116 E HA -0.182 4.166 4.350 -0.004 0.000 0.194 116 E C 2.007 178.440 176.600 -0.278 0.000 0.997 116 E CA 1.694 57.912 56.400 -0.304 0.000 0.801 116 E CB -0.177 29.406 29.700 -0.196 0.000 0.746 116 E HN 0.177 nan 8.360 nan 0.000 0.450 117 V N 0.579 120.326 119.914 -0.278 0.000 2.358 117 V HA -0.253 3.865 4.120 -0.004 0.000 0.246 117 V C 2.434 178.402 176.094 -0.210 0.000 1.047 117 V CA 1.978 64.165 62.300 -0.188 0.000 1.035 117 V CB -0.417 31.331 31.823 -0.125 0.000 0.658 117 V HN 0.287 nan 8.190 nan 0.000 0.452 118 Q N -0.074 119.538 119.800 -0.315 0.000 2.049 118 Q HA -0.197 4.140 4.340 -0.004 0.000 0.198 118 Q C 2.181 177.903 176.000 -0.464 0.000 0.971 118 Q CA 1.604 57.198 55.803 -0.347 0.000 0.833 118 Q CB -0.058 28.523 28.738 -0.262 0.000 0.896 118 Q HN 0.612 nan 8.270 nan 0.000 0.434 119 N N 0.772 119.212 118.700 -0.434 0.000 2.137 119 N HA -0.220 4.518 4.740 -0.004 0.000 0.190 119 N C 1.639 177.053 175.510 -0.161 0.000 1.017 119 N CA 1.435 54.310 53.050 -0.292 0.000 0.859 119 N CB -0.387 37.945 38.487 -0.258 0.000 1.002 119 N HN 0.273 nan 8.380 nan 0.000 0.428 120 R N 0.654 121.064 120.500 -0.151 0.000 2.073 120 R HA -0.030 4.308 4.340 -0.004 0.000 0.234 120 R C 1.967 178.246 176.300 -0.035 0.000 1.134 120 R CA 1.545 57.596 56.100 -0.081 0.000 0.952 120 R CB -0.310 29.941 30.300 -0.081 0.000 0.850 120 R HN 0.185 nan 8.270 nan 0.000 0.433 121 A N 0.433 123.232 122.820 -0.035 0.000 1.902 121 A HA -0.185 4.132 4.320 -0.004 0.000 0.217 121 A C 1.921 179.583 177.584 0.131 0.000 1.181 121 A CA 1.601 53.663 52.037 0.043 0.000 0.623 121 A CB -0.892 18.142 19.000 0.056 0.000 0.818 121 A HN 0.595 nan 8.150 nan 0.000 0.443 122 H N -1.569 117.461 119.070 -0.067 0.000 2.357 122 H HA -0.081 4.473 4.556 -0.004 0.000 0.301 122 H C 2.476 177.764 175.328 -0.068 0.000 1.082 122 H CA 1.154 57.151 56.048 -0.084 0.000 1.342 122 H CB 0.027 29.697 29.762 -0.153 0.000 1.389 122 H HN 0.445 nan 8.280 nan 0.000 0.511 123 R N 1.134 121.673 120.500 0.065 0.000 2.080 123 R HA -0.145 4.193 4.340 -0.004 0.000 0.236 123 R C 2.301 178.608 176.300 0.011 0.000 1.137 123 R CA 1.504 57.614 56.100 0.016 0.000 0.943 123 R CB -0.232 30.064 30.300 -0.007 0.000 0.846 123 R HN 0.268 nan 8.270 nan 0.000 0.431 124 I N 1.173 121.752 120.570 0.014 0.000 2.208 124 I HA -0.278 3.889 4.170 -0.004 0.000 0.245 124 I C 2.075 178.198 176.117 0.010 0.000 1.097 124 I CA 1.414 62.721 61.300 0.011 0.000 1.363 124 I CB -0.213 37.795 38.000 0.014 0.000 1.051 124 I HN 0.377 nan 8.210 nan 0.000 0.413 125 I N -1.960 118.617 120.570 0.012 0.000 3.861 125 I HA 0.409 4.577 4.170 -0.004 0.000 0.329 125 I C 1.343 177.449 176.117 -0.019 0.000 1.321 125 I CA 0.424 61.723 61.300 -0.002 0.000 1.126 125 I CB -0.100 37.899 38.000 -0.002 0.000 1.018 125 I HN 0.238 nan 8.210 nan 0.000 0.407 126 G N 1.549 110.340 108.800 -0.016 0.000 2.175 126 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.265 126 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.265 126 G C 0.479 175.351 174.900 -0.047 0.000 0.979 126 G CA 0.215 45.301 45.100 -0.023 0.000 0.663 126 G HN 0.963 nan 8.290 nan 0.000 0.533 127 A N -0.111 122.655 122.820 -0.090 0.000 2.366 127 A HA 0.638 4.956 4.320 -0.004 0.000 0.249 127 A C 0.613 178.121 177.584 -0.127 0.000 1.084 127 A CA 0.491 52.422 52.037 -0.177 0.000 0.794 127 A CB 0.308 19.053 19.000 -0.426 0.000 1.034 127 A HN 1.002 nan 8.150 nan 0.000 0.491 128 E N 1.029 121.156 120.200 -0.122 0.000 2.283 128 E HA 0.454 4.801 4.350 -0.004 0.000 0.267 128 E C -0.387 176.178 176.600 -0.058 0.000 1.045 128 E CA -1.007 55.363 56.400 -0.050 0.000 0.884 128 E CB 0.788 30.486 29.700 -0.003 0.000 1.106 128 E HN 0.640 nan 8.360 nan 0.000 0.408 129 K N 1.089 121.482 120.400 -0.012 0.000 2.168 129 K HA 0.119 4.437 4.320 -0.004 0.000 0.258 129 K C -1.009 175.590 176.600 -0.001 0.000 1.010 129 K CA -0.501 55.763 56.287 -0.039 0.000 0.929 129 K CB 0.438 32.922 32.500 -0.026 0.000 0.998 129 K HN 0.590 nan 8.250 nan 0.000 0.479 130 Y N 1.378 121.770 120.300 0.154 0.000 2.404 130 Y HA 0.147 4.695 4.550 -0.004 0.000 0.344 130 Y C -1.333 174.588 175.900 0.034 0.000 0.970 130 Y CA -2.442 55.711 58.100 0.087 0.000 1.180 130 Y CB 1.213 39.669 38.460 -0.008 0.000 1.138 130 Y HN 0.610 nan 8.280 nan 0.000 0.510 131 P HA -0.155 nan 4.420 nan 0.000 0.223 131 P C 1.091 178.467 177.300 0.126 0.000 1.151 131 P CA 1.037 64.225 63.100 0.147 0.000 0.787 131 P CB 0.269 32.043 31.700 0.123 0.000 0.788 132 A N -1.368 121.524 122.820 0.119 0.000 2.248 132 A HA -0.057 4.261 4.320 -0.004 0.000 0.210 132 A C 1.833 179.453 177.584 0.060 0.000 1.174 132 A CA 0.162 52.274 52.037 0.126 0.000 0.750 132 A CB -1.709 17.422 19.000 0.219 0.000 0.780 132 A HN 0.170 nan 8.150 nan 0.000 0.478 133 W N 0.865 122.083 121.300 -0.136 0.000 2.387 133 W HA -0.267 4.390 4.660 -0.004 0.000 0.272 133 W C 2.586 179.098 176.519 -0.012 0.000 1.224 133 W CA 1.460 58.722 57.345 -0.139 0.000 1.210 133 W CB -0.021 29.283 29.460 -0.260 0.000 1.125 133 W HN 0.707 nan 8.180 nan 0.000 0.572 134 Q N -0.963 118.961 119.800 0.206 0.000 2.291 134 Q HA -0.177 4.161 4.340 -0.004 0.000 0.205 134 Q C 0.740 176.813 176.000 0.121 0.000 0.970 134 Q CA 1.602 57.491 55.803 0.143 0.000 0.876 134 Q CB -0.280 28.518 28.738 0.100 0.000 0.935 134 Q HN 0.104 nan 8.270 nan 0.000 0.455 135 D N 1.095 121.564 120.400 0.114 0.000 2.593 135 D HA 0.045 4.683 4.640 -0.004 0.000 0.241 135 D C -0.380 175.963 176.300 0.071 0.000 1.257 135 D CA -0.326 53.719 54.000 0.075 0.000 0.828 135 D CB 0.242 41.070 40.800 0.047 0.000 1.049 135 D HN 0.456 nan 8.370 nan 0.000 0.490 136 Q N -0.215 119.664 119.800 0.132 0.000 2.535 136 Q HA 0.116 4.454 4.340 -0.004 0.000 0.228 136 Q C 0.311 176.361 176.000 0.083 0.000 1.062 136 Q CA -0.453 55.430 55.803 0.133 0.000 0.967 136 Q CB 1.068 30.011 28.738 0.341 0.000 1.273 136 Q HN -0.009 nan 8.270 nan 0.000 0.554 137 I N 2.148 122.745 120.570 0.044 0.000 2.710 137 I HA -0.089 4.079 4.170 -0.004 0.000 0.286 137 I C 0.970 177.132 176.117 0.076 0.000 1.181 137 I CA 0.473 61.757 61.300 -0.026 0.000 1.430 137 I CB -0.211 37.695 38.000 -0.156 0.000 1.367 137 I HN 0.854 nan 8.210 nan 0.000 0.577 138 E N 6.457 126.702 120.200 0.076 0.000 2.374 138 E HA 0.113 4.461 4.350 -0.004 0.000 0.260 138 E C -0.366 176.371 176.600 0.228 0.000 1.101 138 E CA -0.789 55.696 56.400 0.141 0.000 0.907 138 E CB 0.464 30.235 29.700 0.119 0.000 1.014 138 E HN 0.383 nan 8.360 nan 0.000 0.427 139 N N 1.940 120.745 118.700 0.174 0.000 2.359 139 N HA -0.051 4.686 4.740 -0.004 0.000 0.261 139 N C -0.587 174.983 175.510 0.099 0.000 1.267 139 N CA 0.592 53.720 53.050 0.131 0.000 0.864 139 N CB 0.347 38.921 38.487 0.146 0.000 1.063 139 N HN 0.457 nan 8.380 nan 0.000 0.474 140 R N 2.874 123.331 120.500 -0.071 0.000 2.502 140 R HA 0.218 4.556 4.340 -0.004 0.000 0.298 140 R C -1.176 174.992 176.300 -0.221 0.000 1.018 140 R CA -0.552 55.393 56.100 -0.259 0.000 0.899 140 R CB 0.634 30.401 30.300 -0.889 0.000 1.181 140 R HN 0.419 nan 8.270 nan 0.000 0.444 141 Y N 2.014 122.273 120.300 -0.069 0.000 2.304 141 Y HA 0.570 5.118 4.550 -0.004 0.000 0.327 141 Y C 1.227 177.121 175.900 -0.010 0.000 1.209 141 Y CA 1.204 59.307 58.100 0.004 0.000 1.299 141 Y CB 1.965 40.446 38.460 0.035 0.000 1.249 141 Y HN 0.851 nan 8.280 nan 0.000 0.519 142 G N 1.082 109.997 108.800 0.191 0.000 2.500 142 G HA2 0.428 4.386 3.960 -0.004 0.000 0.299 142 G HA3 0.428 4.386 3.960 -0.004 0.000 0.299 142 G C -2.147 172.925 174.900 0.287 0.000 1.242 142 G CA -0.610 44.596 45.100 0.177 0.000 0.859 142 G HN 0.621 nan 8.290 nan 0.000 0.481 143 Y N -1.158 119.201 120.300 0.097 0.000 2.638 143 Y HA 0.824 5.373 4.550 -0.003 0.000 0.335 143 Y C -0.413 175.568 175.900 0.134 0.000 1.155 143 Y CA -0.711 57.470 58.100 0.135 0.000 1.046 143 Y CB 1.497 40.018 38.460 0.102 0.000 1.303 143 Y HN 0.938 nan 8.280 nan 0.000 0.460 144 T N -0.004 114.645 114.554 0.159 0.000 2.893 144 T HA 0.903 5.250 4.350 -0.004 0.000 0.291 144 T C -0.843 173.996 174.700 0.231 0.000 1.028 144 T CA -0.431 61.701 62.100 0.052 0.000 0.995 144 T CB 1.527 70.477 68.868 0.137 0.000 1.051 144 T HN 1.370 nan 8.240 nan 0.000 0.470 145 A N 2.813 125.731 122.820 0.163 0.000 2.303 145 A HA 0.764 5.082 4.320 -0.004 0.000 0.320 145 A C -0.285 177.346 177.584 0.079 0.000 1.192 145 A CA -0.895 51.251 52.037 0.181 0.000 0.821 145 A CB 0.742 19.872 19.000 0.217 0.000 1.188 145 A HN 0.842 nan 8.150 nan 0.000 0.492 146 K N 1.157 121.609 120.400 0.088 0.000 2.375 146 K HA 0.742 5.060 4.320 -0.004 0.000 0.249 146 K C -0.267 176.374 176.600 0.069 0.000 0.942 146 K CA -0.668 55.645 56.287 0.042 0.000 0.806 146 K CB 2.813 35.347 32.500 0.057 0.000 1.227 146 K HN 0.890 nan 8.250 nan 0.000 0.430 147 G N 1.215 110.045 108.800 0.051 0.000 2.698 147 G HA2 0.691 4.649 3.960 -0.004 0.000 0.293 147 G HA3 0.691 4.649 3.960 -0.004 0.000 0.293 147 G C -1.791 173.161 174.900 0.086 0.000 1.437 147 G CA -0.602 44.553 45.100 0.090 0.000 0.852 147 G HN 0.487 nan 8.290 nan 0.000 0.499 148 M N 1.342 121.010 119.600 0.113 0.000 2.414 148 M HA 0.628 5.105 4.480 -0.004 0.000 0.287 148 M C -2.088 174.290 176.300 0.130 0.000 1.181 148 M CA -0.868 54.495 55.300 0.105 0.000 0.933 148 M CB 2.304 34.953 32.600 0.081 0.000 1.732 148 M HN 0.729 nan 8.290 nan 0.000 0.486 149 V N 3.071 123.055 119.914 0.116 0.000 2.588 149 V HA 0.845 4.963 4.120 -0.004 0.000 0.304 149 V C -1.432 174.719 176.094 0.095 0.000 1.042 149 V CA -0.023 62.350 62.300 0.122 0.000 0.877 149 V CB 2.234 34.120 31.823 0.106 0.000 0.996 149 V HN 0.910 nan 8.190 nan 0.000 0.425 150 S N 6.218 121.969 115.700 0.085 0.000 2.538 150 S HA 0.713 5.181 4.470 -0.004 0.000 0.288 150 S C -0.916 173.745 174.600 0.101 0.000 1.108 150 S CA -0.691 57.555 58.200 0.077 0.000 0.971 150 S CB 1.370 64.601 63.200 0.052 0.000 1.041 150 S HN 0.756 nan 8.310 nan 0.000 0.483 151 L N 3.301 124.594 121.223 0.117 0.000 2.395 151 L HA 0.468 4.806 4.340 -0.004 0.000 0.269 151 L C 0.860 177.835 176.870 0.175 0.000 1.133 151 L CA -0.385 54.561 54.840 0.177 0.000 0.812 151 L CB 1.371 43.529 42.059 0.164 0.000 1.125 151 L HN 0.910 nan 8.230 nan 0.000 0.452 152 T N -1.638 113.051 114.554 0.225 0.000 3.584 152 T HA 0.289 4.636 4.350 -0.004 0.000 0.259 152 T C -2.378 172.417 174.700 0.158 0.000 1.009 152 T CA -1.349 60.917 62.100 0.276 0.000 1.103 152 T CB 0.051 69.092 68.868 0.289 0.000 1.099 152 T HN 0.268 nan 8.240 nan 0.000 0.539 153 P HA 0.503 nan 4.420 nan 0.000 0.267 153 P C -0.534 176.746 177.300 -0.033 0.000 1.209 153 P CA 0.170 63.304 63.100 0.058 0.000 0.763 153 P CB 0.855 32.605 31.700 0.082 0.000 0.816 154 A N 4.083 126.915 122.820 0.019 0.000 2.587 154 A HA 0.784 5.102 4.320 -0.004 0.000 0.293 154 A C -0.491 177.108 177.584 0.024 0.000 1.087 154 A CA -0.859 51.181 52.037 0.006 0.000 0.692 154 A CB 1.363 20.398 19.000 0.058 0.000 1.291 154 A HN 0.591 nan 8.150 nan 0.000 0.407 155 I N -1.458 119.123 120.570 0.019 0.000 2.693 155 I HA 0.688 4.856 4.170 -0.004 0.000 0.303 155 I C -1.469 174.662 176.117 0.023 0.000 1.025 155 I CA -0.675 60.637 61.300 0.019 0.000 1.086 155 I CB 2.349 40.355 38.000 0.011 0.000 1.268 155 I HN 0.425 nan 8.210 nan 0.000 0.440 156 D N 6.365 126.779 120.400 0.022 0.000 2.408 156 D HA 0.520 5.158 4.640 -0.004 0.000 0.243 156 D C -0.736 175.578 176.300 0.023 0.000 1.075 156 D CA -0.056 53.957 54.000 0.022 0.000 0.832 156 D CB 2.893 43.705 40.800 0.019 0.000 1.162 156 D HN 0.471 nan 8.370 nan 0.000 0.515 157 I N 3.385 123.972 120.570 0.027 0.000 2.495 157 I HA 0.143 4.310 4.170 -0.004 0.000 0.277 157 I C 0.490 176.629 176.117 0.036 0.000 1.045 157 I CA -0.443 60.874 61.300 0.029 0.000 1.135 157 I CB 0.999 39.017 38.000 0.029 0.000 1.241 157 I HN 0.351 nan 8.210 nan 0.000 0.469 158 L N 6.236 127.479 121.223 0.033 0.000 3.634 158 L HA -0.294 4.044 4.340 -0.004 0.000 0.423 158 L C 1.167 178.067 176.870 0.050 0.000 1.253 158 L CA 0.758 55.621 54.840 0.038 0.000 0.885 158 L CB -1.772 40.310 42.059 0.038 0.000 1.789 158 L HN 1.082 nan 8.230 nan 0.000 0.904 159 G N -2.074 106.753 108.800 0.044 0.000 2.195 159 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.246 159 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.246 159 G C 0.096 175.026 174.900 0.049 0.000 0.984 159 G CA -0.024 45.105 45.100 0.047 0.000 0.633 159 G HN 0.333 nan 8.290 nan 0.000 0.525 160 V N 2.121 122.071 119.914 0.060 0.000 2.370 160 V HA 0.457 4.574 4.120 -0.004 0.000 0.279 160 V C 0.375 176.488 176.094 0.031 0.000 1.029 160 V CA -1.002 61.336 62.300 0.063 0.000 0.870 160 V CB 1.632 33.522 31.823 0.112 0.000 0.984 160 V HN 0.423 nan 8.190 nan 0.000 0.451 161 N N 3.930 122.632 118.700 0.003 0.000 2.455 161 N HA 0.455 5.193 4.740 -0.004 0.000 0.280 161 N C -1.300 174.233 175.510 0.038 0.000 1.055 161 N CA -0.176 52.883 53.050 0.015 0.000 0.961 161 N CB 1.874 40.361 38.487 -0.000 0.000 1.121 161 N HN 0.417 nan 8.380 nan 0.000 0.476 162 V N 1.689 121.631 119.914 0.046 0.000 2.531 162 V HA 0.718 4.836 4.120 -0.004 0.000 0.301 162 V C 0.510 176.622 176.094 0.029 0.000 1.034 162 V CA -0.769 61.562 62.300 0.052 0.000 0.865 162 V CB 1.426 33.272 31.823 0.039 0.000 0.995 162 V HN 0.797 nan 8.190 nan 0.000 0.424 163 G N 2.663 111.472 108.800 0.015 0.000 2.672 163 G HA2 0.749 4.707 3.960 -0.004 0.000 0.292 163 G HA3 0.749 4.707 3.960 -0.004 0.000 0.292 163 G C -2.112 172.514 174.900 -0.456 0.000 1.375 163 G CA -0.604 44.343 45.100 -0.255 0.000 0.890 163 G HN 0.535 nan 8.290 nan 0.000 0.476 164 F N 0.876 120.282 119.950 -0.907 0.000 2.539 164 F HA 0.707 5.231 4.527 -0.004 0.000 0.318 164 F C -1.758 173.624 175.800 -0.696 0.000 1.135 164 F CA -1.659 55.994 58.000 -0.580 0.000 0.915 164 F CB 1.742 40.595 39.000 -0.245 0.000 1.176 164 F HN 0.401 nan 8.300 nan 0.000 0.440 165 Y N 6.643 126.572 120.300 -0.618 0.000 2.662 165 Y HA 0.365 4.912 4.550 -0.004 0.000 0.358 165 Y C -2.533 173.070 175.900 -0.495 0.000 1.041 165 Y CA -2.434 55.410 58.100 -0.427 0.000 1.184 165 Y CB 0.409 38.754 38.460 -0.193 0.000 1.114 165 Y HN 0.366 nan 8.280 nan 0.000 0.650 166 P HA 0.177 nan 4.420 nan 0.000 0.275 166 P C -0.574 176.690 177.300 -0.060 0.000 1.228 166 P CA -0.103 62.815 63.100 -0.303 0.000 0.786 166 P CB 1.697 33.250 31.700 -0.244 0.000 0.927 167 E N 0.969 121.177 120.200 0.014 0.000 2.412 167 E HA 0.633 4.980 4.350 -0.004 0.000 0.279 167 E C -1.756 174.897 176.600 0.089 0.000 0.984 167 E CA -1.083 55.356 56.400 0.065 0.000 0.788 167 E CB 1.120 30.875 29.700 0.092 0.000 1.277 167 E HN 0.053 nan 8.360 nan 0.000 0.455 168 V N 1.055 121.029 119.914 0.100 0.000 2.789 168 V HA 0.795 4.913 4.120 -0.004 0.000 0.311 168 V C -0.727 175.436 176.094 0.115 0.000 1.073 168 V CA -0.603 61.768 62.300 0.118 0.000 0.921 168 V CB 2.078 33.964 31.823 0.105 0.000 1.009 168 V HN 0.794 nan 8.190 nan 0.000 0.426 169 S N 1.773 117.552 115.700 0.132 0.000 2.569 169 S HA 0.943 5.410 4.470 -0.004 0.000 0.280 169 S C -0.641 174.022 174.600 0.105 0.000 1.111 169 S CA -0.376 57.901 58.200 0.129 0.000 0.887 169 S CB 2.052 65.363 63.200 0.184 0.000 1.095 169 S HN 1.208 nan 8.310 nan 0.000 0.476 170 A N 1.493 124.322 122.820 0.014 0.000 2.486 170 A HA 0.836 5.154 4.320 -0.004 0.000 0.300 170 A C -1.559 175.884 177.584 -0.235 0.000 1.048 170 A CA -0.591 51.394 52.037 -0.087 0.000 0.696 170 A CB 1.341 20.332 19.000 -0.015 0.000 1.278 170 A HN 0.606 nan 8.150 nan 0.000 0.405 171 V N 1.082 120.727 119.914 -0.449 0.000 2.588 171 V HA 0.828 4.945 4.120 -0.004 0.000 0.304 171 V C 0.591 176.547 176.094 -0.229 0.000 1.042 171 V CA 0.178 62.232 62.300 -0.410 0.000 0.877 171 V CB 1.884 33.255 31.823 -0.753 0.000 0.996 171 V HN 1.429 nan 8.190 nan 0.000 0.425 172 G N 1.338 110.067 108.800 -0.117 0.000 2.730 172 G HA2 0.920 4.878 3.960 -0.004 0.000 0.289 172 G HA3 0.920 4.878 3.960 -0.004 0.000 0.289 172 G C -0.182 174.615 174.900 -0.171 0.000 1.341 172 G CA -0.172 44.879 45.100 -0.083 0.000 0.932 172 G HN 1.534 nan 8.290 nan 0.000 0.481 173 G N -0.254 108.400 108.800 -0.243 0.000 2.318 173 G HA2 0.159 4.117 3.960 -0.004 0.000 0.367 173 G HA3 0.159 4.117 3.960 -0.004 0.000 0.367 173 G C 0.194 174.842 174.900 -0.420 0.000 1.260 173 G CA 0.378 45.081 45.100 -0.663 0.000 1.055 173 G HN 1.444 nan 8.290 nan 0.000 0.484 174 N N 0.094 118.495 118.700 -0.497 0.000 2.230 174 N HA 0.200 4.938 4.740 -0.004 0.000 0.202 174 N C 1.557 176.857 175.510 -0.350 0.000 1.119 174 N CA 0.594 53.471 53.050 -0.288 0.000 0.851 174 N CB 0.368 38.749 38.487 -0.175 0.000 0.990 174 N HN 0.523 nan 8.380 nan 0.000 0.497 175 L N -1.471 119.501 121.223 -0.418 0.000 2.515 175 L HA 0.437 4.774 4.340 -0.004 0.000 0.202 175 L C -0.423 175.943 176.870 -0.840 0.000 1.056 175 L CA 0.475 54.932 54.840 -0.638 0.000 0.847 175 L CB 0.108 41.775 42.059 -0.653 0.000 1.131 175 L HN -0.129 nan 8.230 nan 0.000 0.484 176 F N -0.172 119.645 119.950 -0.221 0.000 2.581 176 F HA 0.497 5.022 4.527 -0.004 0.000 0.311 176 F C -0.704 175.010 175.800 -0.143 0.000 1.113 176 F CA -0.624 57.288 58.000 -0.147 0.000 0.935 176 F CB 1.872 40.786 39.000 -0.143 0.000 1.232 176 F HN -0.151 nan 8.300 nan 0.000 0.445 177 Q N 3.568 123.432 119.800 0.107 0.000 2.274 177 Q HA 0.558 4.896 4.340 -0.004 0.000 0.268 177 Q C -1.682 174.399 176.000 0.135 0.000 1.015 177 Q CA -0.994 54.824 55.803 0.025 0.000 0.775 177 Q CB 3.061 31.802 28.738 0.005 0.000 1.256 177 Q HN 0.740 nan 8.270 nan 0.000 0.442 178 Y N -0.137 120.184 120.300 0.035 0.000 2.656 178 Y HA 0.805 5.353 4.550 -0.004 0.000 0.334 178 Y C -2.197 173.719 175.900 0.026 0.000 1.179 178 Y CA -1.550 56.563 58.100 0.022 0.000 1.050 178 Y CB 1.298 39.760 38.460 0.005 0.000 1.308 178 Y HN 0.496 nan 8.280 nan 0.000 0.456 179 L N 2.339 123.756 121.223 0.323 0.000 2.356 179 L HA 0.956 5.294 4.340 -0.004 0.000 0.277 179 L C -0.392 176.651 176.870 0.290 0.000 0.996 179 L CA -0.303 54.688 54.840 0.252 0.000 0.822 179 L CB 1.732 43.888 42.059 0.162 0.000 1.256 179 L HN 1.003 nan 8.230 nan 0.000 0.413 180 G N 3.561 112.524 108.800 0.272 0.000 2.448 180 G HA2 0.613 4.571 3.960 -0.004 0.000 0.324 180 G HA3 0.613 4.571 3.960 -0.004 0.000 0.324 180 G C -1.942 173.039 174.900 0.135 0.000 1.203 180 G CA -0.471 44.684 45.100 0.091 0.000 0.954 180 G HN 0.668 nan 8.290 nan 0.000 0.480 181 Y N -0.723 119.525 120.300 -0.087 0.000 2.492 181 Y HA 0.853 5.401 4.550 -0.004 0.000 0.346 181 Y C 0.234 176.023 175.900 -0.184 0.000 0.997 181 Y CA -1.043 57.002 58.100 -0.092 0.000 1.025 181 Y CB 1.993 40.423 38.460 -0.050 0.000 1.263 181 Y HN 0.943 nan 8.280 nan 0.000 0.454 182 G N 0.387 109.136 108.800 -0.086 0.000 2.554 182 G HA2 0.784 4.741 3.960 -0.004 0.000 0.306 182 G HA3 0.784 4.741 3.960 -0.004 0.000 0.306 182 G C -2.105 172.753 174.900 -0.068 0.000 1.320 182 G CA -0.550 44.402 45.100 -0.246 0.000 0.800 182 G HN 1.322 nan 8.290 nan 0.000 0.481 183 A N -1.034 121.774 122.820 -0.019 0.000 2.589 183 A HA 0.887 5.205 4.320 -0.004 0.000 0.296 183 A C -0.696 177.018 177.584 0.216 0.000 1.062 183 A CA -0.336 51.727 52.037 0.043 0.000 0.686 183 A CB 1.669 20.704 19.000 0.058 0.000 1.282 183 A HN 1.161 nan 8.150 nan 0.000 0.404 184 T N 1.103 115.774 114.554 0.196 0.000 2.876 184 T HA 0.665 5.013 4.350 -0.004 0.000 0.289 184 T C -0.330 174.556 174.700 0.310 0.000 1.014 184 T CA -0.356 61.907 62.100 0.273 0.000 0.986 184 T CB 1.469 70.432 68.868 0.158 0.000 1.021 184 T HN 1.615 nan 8.240 nan 0.000 0.458 185 V N -0.227 119.876 119.914 0.314 0.000 2.581 185 V HA 1.048 5.165 4.120 -0.004 0.000 0.303 185 V C -0.335 175.933 176.094 0.290 0.000 1.041 185 V CA -1.052 61.424 62.300 0.294 0.000 0.907 185 V CB 1.004 32.968 31.823 0.234 0.000 0.994 185 V HN 1.183 nan 8.190 nan 0.000 0.442 186 A N 4.475 127.473 122.820 0.297 0.000 2.539 186 A HA 0.962 5.279 4.320 -0.004 0.000 0.296 186 A C -1.165 176.514 177.584 0.157 0.000 1.073 186 A CA -0.647 51.529 52.037 0.232 0.000 0.700 186 A CB 1.915 21.026 19.000 0.186 0.000 1.296 186 A HN 2.165 nan 8.150 nan 0.000 0.405 187 L N -0.807 120.478 121.223 0.104 0.000 2.371 187 L HA 1.092 5.430 4.340 -0.004 0.000 0.262 187 L C -0.020 176.879 176.870 0.049 0.000 1.006 187 L CA 0.035 54.924 54.840 0.082 0.000 0.818 187 L CB 1.526 43.646 42.059 0.100 0.000 1.354 187 L HN 1.820 nan 8.230 nan 0.000 0.415 188 G N 1.501 110.286 108.800 -0.026 0.000 2.321 188 G HA2 0.223 4.180 3.960 -0.004 0.000 0.296 188 G HA3 0.223 4.180 3.960 -0.004 0.000 0.296 188 G C -0.741 173.890 174.900 -0.448 0.000 1.287 188 G CA -0.060 44.863 45.100 -0.295 0.000 0.846 188 G HN 1.060 nan 8.290 nan 0.000 0.508 189 N N -0.394 117.828 118.700 -0.798 0.000 2.270 189 N HA 0.196 4.934 4.740 -0.004 0.000 0.198 189 N C -0.479 174.903 175.510 -0.214 0.000 1.117 189 N CA 0.347 53.128 53.050 -0.449 0.000 0.845 189 N CB 1.064 39.264 38.487 -0.478 0.000 0.980 189 N HN 0.429 nan 8.380 nan 0.000 0.486 190 D N 0.037 120.334 120.400 -0.171 0.000 2.620 190 D HA 0.192 4.830 4.640 -0.004 0.000 0.252 190 D C 0.747 177.002 176.300 -0.075 0.000 1.207 190 D CA -0.611 53.334 54.000 -0.092 0.000 0.884 190 D CB 2.023 42.789 40.800 -0.058 0.000 1.262 190 D HN -0.039 nan 8.370 nan 0.000 0.552 191 K N 1.639 122.002 120.400 -0.062 0.000 2.044 191 K HA -0.172 4.145 4.320 -0.004 0.000 0.210 191 K C 1.114 177.663 176.600 -0.085 0.000 1.049 191 K CA 1.879 58.141 56.287 -0.042 0.000 0.927 191 K CB 0.085 32.571 32.500 -0.024 0.000 0.713 191 K HN 0.459 nan 8.250 nan 0.000 0.443 192 T N 0.902 115.373 114.554 -0.139 0.000 2.701 192 T HA -0.135 4.212 4.350 -0.004 0.000 0.263 192 T C 1.429 176.006 174.700 -0.206 0.000 1.040 192 T CA 1.251 63.202 62.100 -0.248 0.000 1.147 192 T CB -0.452 68.169 68.868 -0.412 0.000 0.865 192 T HN 0.253 nan 8.240 nan 0.000 0.426 193 F N 3.238 122.992 119.950 -0.326 0.000 2.126 193 F HA -0.135 4.390 4.527 -0.004 0.000 0.299 193 F C 1.951 177.565 175.800 -0.310 0.000 1.096 193 F CA 0.876 58.691 58.000 -0.308 0.000 1.255 193 F CB -0.924 37.902 39.000 -0.291 0.000 0.997 193 F HN 0.041 nan 8.300 nan 0.000 0.479 194 N N 0.226 118.729 118.700 -0.329 0.000 2.104 194 N HA -0.178 4.559 4.740 -0.004 0.000 0.190 194 N C 2.067 177.144 175.510 -0.722 0.000 1.024 194 N CA 1.752 54.540 53.050 -0.437 0.000 0.853 194 N CB -0.755 37.650 38.487 -0.137 0.000 1.008 194 N HN 0.429 nan 8.380 nan 0.000 0.424 195 S N -0.853 114.437 115.700 -0.682 0.000 2.607 195 S HA -0.020 4.447 4.470 -0.004 0.000 0.224 195 S C 0.451 174.671 174.600 -0.634 0.000 0.969 195 S CA 0.045 57.657 58.200 -0.980 0.000 0.927 195 S CB 0.006 62.956 63.200 -0.418 0.000 0.772 195 S HN 0.065 nan 8.310 nan 0.000 0.533 196 D N 2.576 122.691 120.400 -0.475 0.000 2.563 196 D HA 0.306 4.943 4.640 -0.004 0.000 0.222 196 D C -0.287 175.772 176.300 -0.402 0.000 1.145 196 D CA -0.218 53.599 54.000 -0.306 0.000 1.001 196 D CB -0.436 40.299 40.800 -0.109 0.000 1.049 196 D HN 0.303 nan 8.370 nan 0.000 0.515 197 N N 0.797 119.237 118.700 -0.433 0.000 2.815 197 N HA 0.834 5.572 4.740 -0.004 0.000 0.315 197 N C 0.002 175.279 175.510 -0.389 0.000 1.320 197 N CA -0.779 51.962 53.050 -0.515 0.000 0.846 197 N CB 1.776 39.933 38.487 -0.549 0.000 1.344 197 N HN 0.345 nan 8.380 nan 0.000 0.593 198 G N -0.515 107.981 108.800 -0.508 0.000 2.358 198 G HA2 0.436 4.393 3.960 -0.004 0.000 0.301 198 G HA3 0.436 4.393 3.960 -0.004 0.000 0.301 198 G C -2.113 172.501 174.900 -0.478 0.000 1.539 198 G CA -0.773 44.143 45.100 -0.307 0.000 0.893 198 G HN 0.283 nan 8.290 nan 0.000 0.636 199 F N 0.257 120.162 119.950 -0.075 0.000 2.611 199 F HA 0.773 5.298 4.527 -0.004 0.000 0.324 199 F C 1.203 176.983 175.800 -0.033 0.000 1.061 199 F CA 0.450 58.410 58.000 -0.067 0.000 0.954 199 F CB 2.036 40.978 39.000 -0.096 0.000 1.301 199 F HN 1.517 nan 8.300 nan 0.000 0.482 200 G N 1.016 109.910 108.800 0.156 0.000 2.622 200 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.307 200 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.307 200 G C 0.663 175.604 174.900 0.068 0.000 1.226 200 G CA 0.427 45.568 45.100 0.069 0.000 0.997 200 G HN 0.686 nan 8.290 nan 0.000 0.551 201 L N 0.537 121.831 121.223 0.119 0.000 2.551 201 L HA 0.174 4.511 4.340 -0.004 0.000 0.228 201 L C 2.104 179.009 176.870 0.059 0.000 1.153 201 L CA 0.077 54.950 54.840 0.055 0.000 0.851 201 L CB -0.239 41.820 42.059 -0.001 0.000 0.959 201 L HN 0.320 nan 8.230 nan 0.000 0.451 202 L N -0.513 120.760 121.223 0.085 0.000 2.628 202 L HA 0.150 4.487 4.340 -0.004 0.000 0.229 202 L C 1.281 178.125 176.870 -0.043 0.000 1.137 202 L CA 0.338 55.199 54.840 0.036 0.000 0.909 202 L CB -0.710 41.398 42.059 0.082 0.000 1.137 202 L HN 0.248 nan 8.230 nan 0.000 0.470 203 S N -0.365 115.298 115.700 -0.062 0.000 2.568 203 S HA 0.139 4.607 4.470 -0.004 0.000 0.282 203 S C 1.306 175.771 174.600 -0.225 0.000 1.338 203 S CA -0.451 57.656 58.200 -0.155 0.000 1.045 203 S CB 1.372 64.504 63.200 -0.115 0.000 0.873 203 S HN 0.167 nan 8.310 nan 0.000 0.516 204 R N 1.523 121.864 120.500 -0.266 0.000 2.161 204 R HA 0.139 4.477 4.340 -0.004 0.000 0.213 204 R C 0.623 176.672 176.300 -0.419 0.000 1.055 204 R CA 0.410 56.345 56.100 -0.275 0.000 0.996 204 R CB -0.918 29.251 30.300 -0.218 0.000 0.901 204 R HN 0.864 nan 8.270 nan 0.000 0.456 205 R N -0.454 119.786 120.500 -0.434 0.000 3.422 205 R HA -0.232 4.106 4.340 -0.004 0.000 0.267 205 R C 0.744 176.786 176.300 -0.431 0.000 1.074 205 R CA 0.338 56.075 56.100 -0.606 0.000 0.718 205 R CB -2.126 27.370 30.300 -1.340 0.000 1.157 205 R HN 0.590 nan 8.270 nan 0.000 0.440 206 G N -0.849 107.836 108.800 -0.191 0.000 2.232 206 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.226 206 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.226 206 G C 0.273 175.153 174.900 -0.034 0.000 0.996 206 G CA 0.019 45.084 45.100 -0.058 0.000 0.626 206 G HN 0.212 nan 8.290 nan 0.000 0.509 207 L N 1.344 122.545 121.223 -0.036 0.000 2.490 207 L HA 0.461 4.799 4.340 -0.004 0.000 0.274 207 L C 0.601 177.408 176.870 -0.104 0.000 1.201 207 L CA 0.251 55.071 54.840 -0.033 0.000 0.869 207 L CB 0.626 42.683 42.059 -0.003 0.000 1.123 207 L HN 0.154 nan 8.230 nan 0.000 0.484 208 I N 2.802 123.270 120.570 -0.171 0.000 2.466 208 I HA 0.226 4.394 4.170 -0.004 0.000 0.289 208 I C -0.260 175.732 176.117 -0.209 0.000 1.026 208 I CA -0.480 60.648 61.300 -0.286 0.000 1.078 208 I CB 1.736 39.364 38.000 -0.620 0.000 1.249 208 I HN 0.594 nan 8.210 nan 0.000 0.429 209 H N 5.344 124.262 119.070 -0.253 0.000 2.597 209 H HA 0.468 5.022 4.556 -0.004 0.000 0.303 209 H C -1.055 174.138 175.328 -0.225 0.000 1.057 209 H CA -0.083 55.822 56.048 -0.239 0.000 1.261 209 H CB 1.161 30.794 29.762 -0.215 0.000 1.397 209 H HN 0.578 nan 8.280 nan 0.000 0.461 210 T N 3.760 118.204 114.554 -0.183 0.000 2.885 210 T HA 0.113 4.460 4.350 -0.004 0.000 0.322 210 T C -1.137 173.471 174.700 -0.153 0.000 1.387 210 T CA -0.701 61.245 62.100 -0.257 0.000 1.041 210 T CB 1.877 70.527 68.868 -0.364 0.000 1.287 210 T HN 0.628 nan 8.240 nan 0.000 0.491 211 Q N 2.436 122.152 119.800 -0.140 0.000 2.719 211 Q HA 0.303 4.640 4.340 -0.004 0.000 0.376 211 Q C -0.928 175.038 176.000 -0.057 0.000 0.856 211 Q CA -0.502 55.256 55.803 -0.074 0.000 1.038 211 Q CB 1.234 29.932 28.738 -0.066 0.000 1.418 211 Q HN 0.407 nan 8.270 nan 0.000 0.395 212 K N 0.884 121.253 120.400 -0.050 0.000 2.138 212 K HA 0.392 4.709 4.320 -0.004 0.000 0.263 212 K C -0.528 176.100 176.600 0.047 0.000 0.965 212 K CA 0.010 56.282 56.287 -0.026 0.000 0.868 212 K CB 1.059 33.519 32.500 -0.066 0.000 1.083 212 K HN 0.024 nan 8.250 nan 0.000 0.443 213 E N 1.501 121.705 120.200 0.007 0.000 2.277 213 E HA 0.575 4.922 4.350 -0.004 0.000 0.266 213 E C -0.116 176.411 176.600 -0.121 0.000 0.901 213 E CA -0.445 55.938 56.400 -0.028 0.000 0.782 213 E CB 1.592 31.264 29.700 -0.046 0.000 1.228 213 E HN 0.809 nan 8.360 nan 0.000 0.424 214 G N 1.227 109.834 108.800 -0.323 0.000 2.509 214 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.256 214 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.256 214 G C -0.619 173.851 174.900 -0.716 0.000 1.152 214 G CA -0.117 44.489 45.100 -0.823 0.000 0.951 214 G HN 0.483 nan 8.290 nan 0.000 0.559 215 L N 0.704 121.712 121.223 -0.359 0.000 2.453 215 L HA 0.726 5.063 4.340 -0.004 0.000 0.272 215 L C 0.086 177.002 176.870 0.076 0.000 1.182 215 L CA 0.073 54.952 54.840 0.064 0.000 0.858 215 L CB 0.857 43.074 42.059 0.264 0.000 1.120 215 L HN 0.951 nan 8.230 nan 0.000 0.474 216 I N 5.956 126.599 120.570 0.122 0.000 2.569 216 I HA 0.569 4.737 4.170 -0.004 0.000 0.290 216 I C -1.395 174.831 176.117 0.180 0.000 1.088 216 I CA -0.336 60.970 61.300 0.010 0.000 1.047 216 I CB 1.677 39.513 38.000 -0.274 0.000 1.237 216 I HN 0.614 nan 8.210 nan 0.000 0.421 217 Y N 4.645 125.013 120.300 0.113 0.000 2.597 217 Y HA 0.806 5.354 4.550 -0.004 0.000 0.340 217 Y C -1.415 174.553 175.900 0.114 0.000 1.097 217 Y CA -1.190 56.988 58.100 0.130 0.000 1.037 217 Y CB 1.387 39.902 38.460 0.091 0.000 1.305 217 Y HN 0.658 nan 8.280 nan 0.000 0.463 218 K N 1.972 122.504 120.400 0.220 0.000 2.572 218 K HA 0.720 5.038 4.320 -0.004 0.000 0.263 218 K C -2.543 174.125 176.600 0.113 0.000 0.932 218 K CA -0.712 55.583 56.287 0.013 0.000 0.838 218 K CB 2.689 34.937 32.500 -0.420 0.000 1.366 218 K HN 0.733 nan 8.250 nan 0.000 0.425 219 V N 4.508 124.481 119.914 0.097 0.000 2.709 219 V HA 0.701 4.819 4.120 -0.004 0.000 0.308 219 V C -1.034 175.096 176.094 0.060 0.000 1.062 219 V CA -0.705 61.606 62.300 0.018 0.000 0.901 219 V CB 1.341 33.166 31.823 0.003 0.000 1.003 219 V HN 0.734 nan 8.190 nan 0.000 0.425 220 F N 1.744 121.660 119.950 -0.057 0.000 2.645 220 F HA 1.009 5.534 4.527 -0.004 0.000 0.310 220 F C -0.537 175.254 175.800 -0.015 0.000 1.102 220 F CA -1.141 56.830 58.000 -0.048 0.000 0.952 220 F CB 1.783 40.709 39.000 -0.124 0.000 1.326 220 F HN 0.691 nan 8.300 nan 0.000 0.456 221 A N 1.025 123.974 122.820 0.215 0.000 2.488 221 A HA 0.927 5.245 4.320 -0.004 0.000 0.298 221 A C -0.788 176.980 177.584 0.307 0.000 1.044 221 A CA -0.223 51.922 52.037 0.182 0.000 0.693 221 A CB 1.315 20.370 19.000 0.091 0.000 1.272 221 A HN 1.910 nan 8.150 nan 0.000 0.402 222 G N -0.756 108.256 108.800 0.353 0.000 2.692 222 G HA2 0.737 4.695 3.960 -0.004 0.000 0.291 222 G HA3 0.737 4.695 3.960 -0.004 0.000 0.291 222 G C -1.784 173.371 174.900 0.425 0.000 1.423 222 G CA -0.156 45.202 45.100 0.430 0.000 0.843 222 G HN 1.893 nan 8.290 nan 0.000 0.486 223 V N -0.538 119.486 119.914 0.183 0.000 2.932 223 V HA 0.845 4.963 4.120 -0.004 0.000 0.307 223 V C -1.406 174.198 176.094 -0.817 0.000 1.147 223 V CA -0.708 61.375 62.300 -0.363 0.000 0.951 223 V CB 1.960 33.444 31.823 -0.565 0.000 1.031 223 V HN 0.964 nan 8.190 nan 0.000 0.426 224 E N 4.769 124.261 120.200 -1.180 0.000 2.272 224 E HA 0.540 4.888 4.350 -0.004 0.000 0.269 224 E C -1.161 174.966 176.600 -0.788 0.000 0.877 224 E CA -0.943 54.775 56.400 -1.136 0.000 0.755 224 E CB 1.973 30.718 29.700 -1.592 0.000 1.192 224 E HN 0.766 nan 8.360 nan 0.000 0.422 225 R N 3.996 124.040 120.500 -0.760 0.000 2.255 225 R HA 0.366 4.703 4.340 -0.004 0.000 0.326 225 R C -0.585 175.315 176.300 -0.667 0.000 0.986 225 R CA -0.554 55.130 56.100 -0.694 0.000 0.847 225 R CB 0.705 30.539 30.300 -0.776 0.000 1.111 225 R HN 0.546 nan 8.270 nan 0.000 0.452 226 R N 2.062 122.287 120.500 -0.459 0.000 2.711 226 R HA 0.386 4.723 4.340 -0.004 0.000 0.284 226 R C -1.132 175.063 176.300 -0.175 0.000 0.968 226 R CA -1.025 54.878 56.100 -0.329 0.000 0.924 226 R CB 1.626 31.598 30.300 -0.547 0.000 1.162 226 R HN 0.381 nan 8.270 nan 0.000 0.465 227 E N 2.256 122.446 120.200 -0.017 0.000 2.081 227 E HA 0.234 4.582 4.350 -0.004 0.000 0.276 227 E C -1.305 175.347 176.600 0.086 0.000 0.950 227 E CA -0.738 55.687 56.400 0.041 0.000 0.776 227 E CB 1.632 31.392 29.700 0.099 0.000 1.094 227 E HN 0.477 nan 8.360 nan 0.000 0.402 228 V N 5.358 125.306 119.914 0.057 0.000 2.370 228 V HA 0.222 4.339 4.120 -0.004 0.000 0.279 228 V C 0.158 176.301 176.094 0.081 0.000 1.029 228 V CA -0.453 61.905 62.300 0.096 0.000 0.870 228 V CB 1.583 33.437 31.823 0.053 0.000 0.984 228 V HN 0.724 nan 8.190 nan 0.000 0.451 229 D N 2.566 123.023 120.400 0.094 0.000 2.380 229 D HA 0.149 4.786 4.640 -0.004 0.000 0.212 229 D C 0.643 176.967 176.300 0.041 0.000 1.021 229 D CA 0.719 54.753 54.000 0.057 0.000 0.884 229 D CB 0.754 41.583 40.800 0.048 0.000 1.001 229 D HN 0.515 nan 8.370 nan 0.000 0.506 230 K N 0.513 120.947 120.400 0.056 0.000 2.525 230 K HA 0.334 4.652 4.320 -0.004 0.000 0.254 230 K C -1.790 174.834 176.600 0.038 0.000 0.934 230 K CA -0.635 55.660 56.287 0.015 0.000 0.802 230 K CB 1.634 34.116 32.500 -0.030 0.000 1.295 230 K HN -0.250 nan 8.250 nan 0.000 0.433 231 N N 4.070 122.752 118.700 -0.029 0.000 2.664 231 N HA 0.048 4.785 4.740 -0.004 0.000 0.268 231 N C -0.674 174.706 175.510 -0.216 0.000 1.222 231 N CA -0.401 52.609 53.050 -0.067 0.000 0.805 231 N CB 0.513 39.048 38.487 0.080 0.000 1.399 231 N HN 0.734 nan 8.380 nan 0.000 0.547 232 Y N 2.517 122.485 120.300 -0.554 0.000 2.403 232 Y HA -0.192 4.356 4.550 -0.004 0.000 0.291 232 Y C 2.220 177.923 175.900 -0.329 0.000 1.143 232 Y CA 2.410 60.254 58.100 -0.427 0.000 1.257 232 Y CB 0.282 38.454 38.460 -0.481 0.000 0.984 232 Y HN 0.588 nan 8.280 nan 0.000 0.550 233 T N -2.264 112.061 114.554 -0.382 0.000 2.962 233 T HA -0.155 4.193 4.350 -0.004 0.000 0.270 233 T C 1.593 176.090 174.700 -0.337 0.000 1.088 233 T CA 1.610 63.513 62.100 -0.328 0.000 1.127 233 T CB -0.502 68.176 68.868 -0.316 0.000 0.883 233 T HN 0.435 nan 8.240 nan 0.000 0.493 234 L N -0.528 120.513 121.223 -0.302 0.000 2.357 234 L HA 0.271 4.608 4.340 -0.004 0.000 0.211 234 L C 2.817 179.510 176.870 -0.295 0.000 1.075 234 L CA 0.475 55.141 54.840 -0.289 0.000 0.830 234 L CB -0.207 41.745 42.059 -0.178 0.000 0.996 234 L HN 0.190 nan 8.230 nan 0.000 0.467 235 Q N 0.253 119.879 119.800 -0.290 0.000 2.384 235 Q HA 0.157 4.495 4.340 -0.004 0.000 0.207 235 Q C 1.061 176.879 176.000 -0.304 0.000 0.904 235 Q CA -0.019 55.646 55.803 -0.230 0.000 0.933 235 Q CB 0.536 29.200 28.738 -0.124 0.000 1.077 235 Q HN 0.406 nan 8.270 nan 0.000 0.522 236 G N 1.126 109.550 108.800 -0.626 0.000 2.636 236 G HA2 0.158 4.116 3.960 -0.004 0.000 0.246 236 G HA3 0.158 4.116 3.960 -0.004 0.000 0.246 236 G C -0.523 174.164 174.900 -0.356 0.000 1.216 236 G CA -0.438 44.205 45.100 -0.762 0.000 0.854 236 G HN -0.067 nan 8.290 nan 0.000 0.572 237 K N 0.468 120.752 120.400 -0.194 0.000 2.205 237 K HA 0.380 4.698 4.320 -0.004 0.000 0.279 237 K C 0.971 177.518 176.600 -0.087 0.000 1.027 237 K CA -0.200 56.025 56.287 -0.104 0.000 0.932 237 K CB 0.987 33.470 32.500 -0.029 0.000 1.032 237 K HN 0.648 nan 8.250 nan 0.000 0.466 238 T N -0.049 114.459 114.554 -0.077 0.000 2.860 238 T HA 0.128 4.476 4.350 -0.004 0.000 0.299 238 T C 1.483 176.183 174.700 -0.000 0.000 1.045 238 T CA -0.505 61.571 62.100 -0.041 0.000 1.071 238 T CB 0.436 69.275 68.868 -0.047 0.000 0.985 238 T HN 0.433 nan 8.240 nan 0.000 0.537 239 L N 0.742 121.982 121.223 0.029 0.000 2.056 239 L HA -0.111 4.226 4.340 -0.004 0.000 0.207 239 L C 3.085 179.976 176.870 0.036 0.000 1.078 239 L CA 1.558 56.425 54.840 0.046 0.000 0.749 239 L CB -0.372 41.730 42.059 0.070 0.000 0.901 239 L HN 0.795 nan 8.230 nan 0.000 0.433 240 Q N -1.497 118.321 119.800 0.030 0.000 2.387 240 Q HA -0.050 4.288 4.340 -0.004 0.000 0.208 240 Q C 2.079 178.087 176.000 0.013 0.000 0.935 240 Q CA 1.335 57.153 55.803 0.026 0.000 0.891 240 Q CB 0.268 29.025 28.738 0.032 0.000 1.007 240 Q HN 0.495 nan 8.270 nan 0.000 0.548 241 T N -1.164 113.392 114.554 0.004 0.000 3.088 241 T HA 0.081 4.429 4.350 -0.004 0.000 0.259 241 T C 0.373 175.065 174.700 -0.013 0.000 1.122 241 T CA 0.147 62.242 62.100 -0.007 0.000 1.095 241 T CB -0.096 68.761 68.868 -0.017 0.000 0.930 241 T HN 0.169 nan 8.240 nan 0.000 0.508 242 K N 1.403 121.797 120.400 -0.011 0.000 3.077 242 K HA -0.189 4.128 4.320 -0.004 0.000 0.264 242 K C -0.028 176.556 176.600 -0.026 0.000 1.008 242 K CA 0.799 57.078 56.287 -0.012 0.000 0.740 242 K CB -2.009 30.491 32.500 -0.001 0.000 1.273 242 K HN 0.773 nan 8.250 nan 0.000 0.477 243 M N -2.254 117.319 119.600 -0.044 0.000 2.619 243 M HA 0.451 4.928 4.480 -0.004 0.000 0.297 243 M C -0.843 175.402 176.300 -0.091 0.000 1.229 243 M CA -0.994 54.271 55.300 -0.058 0.000 0.860 243 M CB 2.026 34.592 32.600 -0.056 0.000 1.741 243 M HN -0.042 nan 8.290 nan 0.000 0.462 244 E N 1.202 121.343 120.200 -0.097 0.000 2.229 244 E HA 0.190 4.537 4.350 -0.004 0.000 0.283 244 E C 0.421 176.934 176.600 -0.144 0.000 1.030 244 E CA -0.136 56.182 56.400 -0.136 0.000 0.836 244 E CB 1.407 31.035 29.700 -0.119 0.000 1.068 244 E HN 0.849 nan 8.360 nan 0.000 0.401 245 T N -1.011 113.425 114.554 -0.196 0.000 3.067 245 T HA 0.088 4.436 4.350 -0.004 0.000 0.257 245 T C 0.786 175.345 174.700 -0.235 0.000 1.105 245 T CA 0.082 62.058 62.100 -0.206 0.000 1.104 245 T CB -0.074 68.644 68.868 -0.250 0.000 0.925 245 T HN 0.286 nan 8.240 nan 0.000 0.498 246 V N -2.653 117.103 119.914 -0.265 0.000 3.181 246 V HA 0.669 4.787 4.120 -0.004 0.000 0.308 246 V C -2.134 173.887 176.094 -0.122 0.000 1.214 246 V CA -1.342 60.805 62.300 -0.256 0.000 1.053 246 V CB 2.386 33.812 31.823 -0.662 0.000 1.069 246 V HN 0.028 nan 8.190 nan 0.000 0.441 247 D N 2.753 123.142 120.400 -0.017 0.000 2.381 247 D HA 0.478 5.116 4.640 -0.004 0.000 0.235 247 D C 0.256 176.605 176.300 0.081 0.000 1.068 247 D CA -0.032 53.979 54.000 0.018 0.000 0.832 247 D CB 1.894 42.713 40.800 0.031 0.000 1.101 247 D HN 0.918 nan 8.370 nan 0.000 0.515 248 I N -0.173 120.428 120.570 0.052 0.000 2.813 248 I HA 0.098 4.266 4.170 -0.004 0.000 0.287 248 I C 0.169 176.331 176.117 0.076 0.000 1.196 248 I CA -0.234 61.118 61.300 0.087 0.000 1.421 248 I CB 0.415 38.442 38.000 0.044 0.000 1.365 248 I HN -0.040 nan 8.210 nan 0.000 0.591 249 N N 5.084 123.830 118.700 0.078 0.000 2.472 249 N HA 0.165 4.902 4.740 -0.004 0.000 0.277 249 N C 0.327 175.849 175.510 0.019 0.000 1.081 249 N CA -0.353 52.716 53.050 0.033 0.000 0.973 249 N CB 1.609 40.099 38.487 0.005 0.000 1.105 249 N HN 0.610 nan 8.380 nan 0.000 0.470 250 K N 0.192 120.600 120.400 0.013 0.000 2.418 250 K HA 0.053 4.371 4.320 -0.004 0.000 0.195 250 K C -0.064 176.532 176.600 -0.008 0.000 1.035 250 K CA 0.748 57.042 56.287 0.012 0.000 1.003 250 K CB 0.304 32.816 32.500 0.020 0.000 0.793 250 K HN 0.405 nan 8.250 nan 0.000 0.494 251 T N 1.440 115.979 114.554 -0.025 0.000 2.786 251 T HA 0.385 4.733 4.350 -0.004 0.000 0.283 251 T C -0.772 173.876 174.700 -0.087 0.000 0.992 251 T CA -0.544 61.522 62.100 -0.057 0.000 0.954 251 T CB 2.126 70.969 68.868 -0.040 0.000 0.934 251 T HN -0.277 nan 8.240 nan 0.000 0.440 252 V N 3.526 123.354 119.914 -0.143 0.000 2.623 252 V HA 0.429 4.547 4.120 -0.004 0.000 0.304 252 V C -0.984 174.963 176.094 -0.244 0.000 1.054 252 V CA -1.010 61.190 62.300 -0.167 0.000 0.882 252 V CB 2.233 33.955 31.823 -0.168 0.000 1.002 252 V HN 0.800 nan 8.190 nan 0.000 0.424 253 D N 3.038 123.306 120.400 -0.219 0.000 2.163 253 D HA 0.471 5.108 4.640 -0.004 0.000 0.248 253 D C -0.375 175.750 176.300 -0.291 0.000 1.035 253 D CA -0.205 53.610 54.000 -0.308 0.000 0.872 253 D CB 2.490 43.148 40.800 -0.236 0.000 1.183 253 D HN 0.669 nan 8.370 nan 0.000 0.445 254 E N 1.607 121.569 120.200 -0.397 0.000 2.199 254 E HA 0.290 4.638 4.350 -0.004 0.000 0.265 254 E C -1.271 175.182 176.600 -0.245 0.000 0.882 254 E CA -0.656 55.609 56.400 -0.225 0.000 0.759 254 E CB 0.956 30.598 29.700 -0.097 0.000 1.148 254 E HN 0.320 nan 8.360 nan 0.000 0.412 255 Y N 2.643 122.910 120.300 -0.055 0.000 2.360 255 Y HA 0.490 5.038 4.550 -0.004 0.000 0.337 255 Y C 0.151 176.123 175.900 0.119 0.000 1.039 255 Y CA -0.790 57.358 58.100 0.079 0.000 1.109 255 Y CB 1.591 40.092 38.460 0.069 0.000 1.201 255 Y HN 0.279 nan 8.280 nan 0.000 0.458 256 R N 2.315 123.036 120.500 0.368 0.000 2.538 256 R HA 0.704 5.041 4.340 -0.004 0.000 0.292 256 R C -1.908 174.531 176.300 0.232 0.000 1.008 256 R CA -0.940 55.319 56.100 0.264 0.000 0.896 256 R CB 2.343 32.758 30.300 0.192 0.000 1.187 256 R HN 0.399 nan 8.270 nan 0.000 0.440 257 V N 1.747 121.682 119.914 0.035 0.000 2.577 257 V HA 0.837 4.954 4.120 -0.004 0.000 0.303 257 V C 0.106 175.859 176.094 -0.568 0.000 1.042 257 V CA -0.509 61.624 62.300 -0.279 0.000 0.872 257 V CB 1.899 33.623 31.823 -0.165 0.000 0.998 257 V HN 1.034 nan 8.190 nan 0.000 0.423 258 G N 2.669 110.719 108.800 -1.250 0.000 2.554 258 G HA2 0.938 4.896 3.960 -0.004 0.000 0.306 258 G HA3 0.938 4.896 3.960 -0.004 0.000 0.306 258 G C -1.473 172.933 174.900 -0.822 0.000 1.320 258 G CA 0.042 44.572 45.100 -0.950 0.000 0.800 258 G HN 1.291 nan 8.290 nan 0.000 0.481 259 A N -1.259 121.398 122.820 -0.271 0.000 2.612 259 A HA 0.893 5.210 4.320 -0.004 0.000 0.293 259 A C -0.841 176.809 177.584 0.111 0.000 1.075 259 A CA -0.366 51.645 52.037 -0.043 0.000 0.680 259 A CB 1.626 20.590 19.000 -0.059 0.000 1.279 259 A HN 1.192 nan 8.150 nan 0.000 0.411 260 T N 1.029 115.692 114.554 0.182 0.000 2.881 260 T HA 0.614 4.962 4.350 -0.004 0.000 0.290 260 T C -1.145 173.699 174.700 0.241 0.000 1.000 260 T CA -0.071 62.168 62.100 0.233 0.000 0.978 260 T CB 1.155 70.256 68.868 0.389 0.000 0.997 260 T HN 0.942 nan 8.240 nan 0.000 0.443 261 I N 2.266 122.970 120.570 0.222 0.000 2.533 261 I HA 0.807 4.974 4.170 -0.004 0.000 0.290 261 I C -0.236 176.030 176.117 0.249 0.000 1.056 261 I CA 0.141 61.587 61.300 0.244 0.000 1.057 261 I CB 1.386 39.510 38.000 0.207 0.000 1.240 261 I HN 0.795 nan 8.210 nan 0.000 0.423 262 G N 4.965 113.905 108.800 0.233 0.000 2.684 262 G HA2 0.543 4.501 3.960 -0.004 0.000 0.290 262 G HA3 0.543 4.501 3.960 -0.004 0.000 0.290 262 G C -2.467 172.658 174.900 0.374 0.000 1.425 262 G CA -0.544 44.713 45.100 0.260 0.000 0.822 262 G HN 0.498 nan 8.290 nan 0.000 0.482 263 Y N 0.730 121.212 120.300 0.303 0.000 2.362 263 Y HA 0.527 5.075 4.550 -0.004 0.000 0.326 263 Y C 0.336 176.335 175.900 0.165 0.000 1.083 263 Y CA -0.757 57.496 58.100 0.254 0.000 1.073 263 Y CB 1.952 40.513 38.460 0.168 0.000 1.211 263 Y HN 0.634 nan 8.280 nan 0.000 0.433 264 S N 7.632 123.240 115.700 -0.154 0.000 2.810 264 S HA -0.022 4.446 4.470 -0.004 0.000 0.329 264 S C -1.948 172.598 174.600 -0.089 0.000 1.231 264 S CA -0.027 57.878 58.200 -0.492 0.000 1.042 264 S CB 0.216 63.137 63.200 -0.465 0.000 0.756 264 S HN 0.582 nan 8.310 nan 0.000 0.504 265 P HA 0.292 nan 4.420 nan 0.000 0.266 265 P C -0.457 176.742 177.300 -0.170 0.000 1.561 265 P CA 0.078 62.972 63.100 -0.344 0.000 1.089 265 P CB 0.306 32.006 31.700 0.000 0.000 1.534 266 V N 0.174 120.073 119.914 -0.025 0.000 2.656 266 V HA 0.825 4.943 4.120 -0.004 0.000 0.307 266 V C -1.264 174.828 176.094 -0.003 0.000 1.051 266 V CA -0.913 61.304 62.300 -0.138 0.000 0.893 266 V CB 1.867 33.512 31.823 -0.297 0.000 0.999 266 V HN 0.208 nan 8.190 nan 0.000 0.426 267 A N 5.885 128.542 122.820 -0.272 0.000 2.435 267 A HA 0.925 5.242 4.320 -0.004 0.000 0.304 267 A C -1.483 175.776 177.584 -0.542 0.000 1.064 267 A CA -0.480 51.396 52.037 -0.268 0.000 0.727 267 A CB 1.388 20.216 19.000 -0.287 0.000 1.284 267 A HN 0.735 nan 8.150 nan 0.000 0.415 268 F N 1.089 121.041 119.950 0.003 0.000 2.482 268 F HA 0.637 5.161 4.527 -0.004 0.000 0.331 268 F C 0.645 176.458 175.800 0.022 0.000 1.115 268 F CA -0.135 57.870 58.000 0.008 0.000 0.955 268 F CB 2.612 41.631 39.000 0.033 0.000 1.136 268 F HN 0.449 nan 8.300 nan 0.000 0.452 269 S N 3.236 119.040 115.700 0.173 0.000 2.568 269 S HA 0.792 5.259 4.470 -0.004 0.000 0.293 269 S C -1.605 173.021 174.600 0.043 0.000 1.089 269 S CA -0.662 57.606 58.200 0.115 0.000 0.945 269 S CB 2.254 65.518 63.200 0.107 0.000 1.077 269 S HN 0.516 nan 8.310 nan 0.000 0.485 270 L N 1.503 122.711 121.223 -0.026 0.000 2.408 270 L HA 0.838 5.176 4.340 -0.004 0.000 0.268 270 L C -0.844 175.965 176.870 -0.102 0.000 0.986 270 L CA -0.019 54.728 54.840 -0.155 0.000 0.820 270 L CB 2.170 43.995 42.059 -0.391 0.000 1.303 270 L HN 0.628 nan 8.230 nan 0.000 0.411 271 S N 4.804 120.458 115.700 -0.076 0.000 2.594 271 S HA 0.703 5.170 4.470 -0.004 0.000 0.296 271 S C -1.119 173.433 174.600 -0.081 0.000 1.124 271 S CA -0.607 57.572 58.200 -0.035 0.000 1.011 271 S CB 0.633 63.896 63.200 0.105 0.000 1.016 271 S HN 0.627 nan 8.310 nan 0.000 0.485 272 L N 5.409 126.582 121.223 -0.083 0.000 2.257 272 L HA 0.562 4.899 4.340 -0.004 0.000 0.290 272 L C -0.122 176.821 176.870 0.121 0.000 1.044 272 L CA -0.675 54.166 54.840 0.002 0.000 0.810 272 L CB 0.598 42.650 42.059 -0.012 0.000 1.193 272 L HN 0.537 nan 8.230 nan 0.000 0.425 273 N N 3.576 122.211 118.700 -0.108 0.000 2.272 273 N HA 0.494 5.231 4.740 -0.004 0.000 0.305 273 N C -1.131 173.970 175.510 -0.681 0.000 1.103 273 N CA -0.754 52.056 53.050 -0.399 0.000 0.791 273 N CB 3.089 41.045 38.487 -0.884 0.000 1.356 273 N HN 0.454 nan 8.380 nan 0.000 0.486 274 K N 0.914 120.860 120.400 -0.757 0.000 2.468 274 K HA 0.483 4.800 4.320 -0.004 0.000 0.252 274 K C -1.681 174.673 176.600 -0.410 0.000 0.932 274 K CA -0.556 55.273 56.287 -0.763 0.000 0.794 274 K CB 1.780 33.499 32.500 -1.303 0.000 1.241 274 K HN 0.229 nan 8.250 nan 0.000 0.428 275 V N 3.194 122.786 119.914 -0.536 0.000 2.417 275 V HA 0.272 4.389 4.120 -0.004 0.000 0.291 275 V C 0.362 176.190 176.094 -0.443 0.000 1.024 275 V CA -0.776 61.220 62.300 -0.506 0.000 0.861 275 V CB 1.519 32.929 31.823 -0.688 0.000 0.985 275 V HN 1.002 nan 8.190 nan 0.000 0.436 276 T N 1.525 115.950 114.554 -0.215 0.000 2.813 276 T HA 0.212 4.559 4.350 -0.004 0.000 0.297 276 T C 0.602 175.234 174.700 -0.113 0.000 1.036 276 T CA -0.208 61.811 62.100 -0.135 0.000 1.044 276 T CB 0.992 69.820 68.868 -0.066 0.000 0.993 276 T HN 0.719 nan 8.240 nan 0.000 0.535 277 S N 0.417 116.058 115.700 -0.098 0.000 2.784 277 S HA -0.055 4.412 4.470 -0.004 0.000 0.322 277 S C 1.089 175.615 174.600 -0.123 0.000 1.234 277 S CA -0.060 58.054 58.200 -0.144 0.000 1.064 277 S CB -0.421 62.663 63.200 -0.192 0.000 0.787 277 S HN 0.776 nan 8.310 nan 0.000 0.506 278 E N 3.275 123.414 120.200 -0.102 0.000 2.478 278 E HA 0.133 4.481 4.350 -0.004 0.000 0.194 278 E C -0.222 176.465 176.600 0.145 0.000 1.045 278 E CA 0.229 56.661 56.400 0.053 0.000 0.868 278 E CB 0.188 30.012 29.700 0.206 0.000 0.885 278 E HN 0.744 nan 8.360 nan 0.000 0.505 279 F N -3.347 116.605 119.950 0.003 0.000 2.662 279 F HA 0.462 4.987 4.527 -0.004 0.000 0.312 279 F C 0.799 176.591 175.800 -0.013 0.000 1.113 279 F CA -1.348 56.642 58.000 -0.017 0.000 0.951 279 F CB 0.894 39.872 39.000 -0.037 0.000 1.344 279 F HN -0.437 nan 8.300 nan 0.000 0.462 280 R N -0.224 120.374 120.500 0.164 0.000 2.096 280 R HA -0.097 4.240 4.340 -0.004 0.000 0.240 280 R C 1.446 177.767 176.300 0.035 0.000 1.139 280 R CA 2.315 58.453 56.100 0.065 0.000 0.952 280 R CB -0.649 29.693 30.300 0.071 0.000 0.854 280 R HN 0.889 nan 8.270 nan 0.000 0.436 281 T N -2.255 112.386 114.554 0.144 0.000 3.144 281 T HA 0.206 4.554 4.350 -0.004 0.000 0.249 281 T C 0.848 175.549 174.700 0.000 0.000 1.089 281 T CA -0.005 62.160 62.100 0.108 0.000 0.989 281 T CB 0.550 69.519 68.868 0.170 0.000 0.992 281 T HN 0.250 nan 8.240 nan 0.000 0.540 282 G N -0.163 108.394 108.800 -0.405 0.000 2.531 282 G HA2 0.603 4.560 3.960 -0.004 0.000 0.281 282 G HA3 0.603 4.560 3.960 -0.004 0.000 0.281 282 G C -1.035 173.630 174.900 -0.391 0.000 1.382 282 G CA -0.552 44.058 45.100 -0.816 0.000 1.045 282 G HN 0.326 nan 8.290 nan 0.000 0.533 283 D N -1.609 118.602 120.400 -0.316 0.000 2.643 283 D HA 0.205 4.842 4.640 -0.004 0.000 0.283 283 D C -1.310 174.958 176.300 -0.053 0.000 1.242 283 D CA -0.451 53.465 54.000 -0.139 0.000 0.863 283 D CB 2.093 42.852 40.800 -0.068 0.000 1.382 283 D HN 0.217 nan 8.370 nan 0.000 0.444 284 D N 0.403 120.783 120.400 -0.033 0.000 2.400 284 D HA 0.239 4.876 4.640 -0.004 0.000 0.238 284 D C -0.393 175.956 176.300 0.081 0.000 1.157 284 D CA 0.783 54.765 54.000 -0.030 0.000 0.889 284 D CB 0.199 40.947 40.800 -0.088 0.000 1.199 284 D HN 0.250 nan 8.370 nan 0.000 0.436 285 Y N -2.301 117.982 120.300 -0.028 0.000 2.492 285 Y HA 0.587 5.134 4.550 -0.004 0.000 0.346 285 Y C -0.697 175.233 175.900 0.050 0.000 0.997 285 Y CA -1.269 56.847 58.100 0.027 0.000 1.025 285 Y CB 1.117 39.624 38.460 0.078 0.000 1.263 285 Y HN 0.247 nan 8.280 nan 0.000 0.454 286 S N 2.461 118.270 115.700 0.183 0.000 2.568 286 S HA 0.881 5.349 4.470 -0.004 0.000 0.302 286 S C -1.316 173.471 174.600 0.311 0.000 1.082 286 S CA -0.612 57.635 58.200 0.078 0.000 1.009 286 S CB 1.695 64.931 63.200 0.059 0.000 1.069 286 S HN 1.169 nan 8.310 nan 0.000 0.500 287 Y N -0.586 119.794 120.300 0.134 0.000 2.689 287 Y HA 0.764 5.311 4.550 -0.004 0.000 0.333 287 Y C -1.289 174.692 175.900 0.136 0.000 1.208 287 Y CA -1.757 56.435 58.100 0.154 0.000 1.055 287 Y CB 0.531 39.123 38.460 0.220 0.000 1.304 287 Y HN 0.898 nan 8.280 nan 0.000 0.455 288 I N 0.880 121.584 120.570 0.223 0.000 2.797 288 I HA 0.684 4.852 4.170 -0.004 0.000 0.307 288 I C -1.266 174.981 176.117 0.217 0.000 1.033 288 I CA -1.118 60.243 61.300 0.102 0.000 1.071 288 I CB 2.441 40.478 38.000 0.063 0.000 1.255 288 I HN 0.795 nan 8.210 nan 0.000 0.445 289 N N 2.545 121.322 118.700 0.130 0.000 2.272 289 N HA 0.598 5.336 4.740 -0.004 0.000 0.305 289 N C -0.895 174.642 175.510 0.045 0.000 1.103 289 N CA -0.582 52.547 53.050 0.131 0.000 0.791 289 N CB 2.321 40.910 38.487 0.169 0.000 1.356 289 N HN 0.974 nan 8.380 nan 0.000 0.486 290 G N 0.511 109.349 108.800 0.063 0.000 2.530 290 G HA2 0.474 4.431 3.960 -0.004 0.000 0.316 290 G HA3 0.474 4.431 3.960 -0.004 0.000 0.316 290 G C -1.419 173.537 174.900 0.094 0.000 1.298 290 G CA -0.532 44.599 45.100 0.052 0.000 0.948 290 G HN 0.626 nan 8.290 nan 0.000 0.486 291 D N 1.316 121.772 120.400 0.093 0.000 2.481 291 D HA 0.457 5.095 4.640 -0.004 0.000 0.244 291 D C -0.410 175.937 176.300 0.078 0.000 1.057 291 D CA -0.221 53.830 54.000 0.085 0.000 0.848 291 D CB 2.691 43.515 40.800 0.039 0.000 1.388 291 D HN 0.242 nan 8.370 nan 0.000 0.475 292 I N 0.912 121.508 120.570 0.043 0.000 2.406 292 I HA 0.257 4.425 4.170 -0.004 0.000 0.290 292 I C -0.322 175.680 176.117 -0.192 0.000 0.999 292 I CA -0.332 60.881 61.300 -0.144 0.000 1.124 292 I CB 1.887 39.852 38.000 -0.058 0.000 1.289 292 I HN 0.060 nan 8.210 nan 0.000 0.441 293 T N 6.063 120.385 114.554 -0.387 0.000 2.840 293 T HA 0.503 4.850 4.350 -0.004 0.000 0.287 293 T C -0.589 173.918 174.700 -0.321 0.000 0.991 293 T CA -0.404 61.572 62.100 -0.207 0.000 0.964 293 T CB 0.647 69.426 68.868 -0.148 0.000 0.954 293 T HN 0.077 nan 8.240 nan 0.000 0.438 294 F N 4.445 124.498 119.950 0.171 0.000 2.411 294 F HA 0.589 5.114 4.527 -0.004 0.000 0.355 294 F C 0.017 176.034 175.800 0.361 0.000 1.117 294 F CA -1.252 56.916 58.000 0.279 0.000 1.139 294 F CB 0.552 39.725 39.000 0.288 0.000 1.120 294 F HN 0.518 nan 8.300 nan 0.000 0.493 295 F N 3.881 123.954 119.950 0.205 0.000 2.529 295 F HA 0.879 5.404 4.527 -0.004 0.000 0.320 295 F C -1.440 174.402 175.800 0.069 0.000 1.118 295 F CA -2.019 55.925 58.000 -0.093 0.000 0.915 295 F CB 1.037 39.904 39.000 -0.222 0.000 1.161 295 F HN 0.348 nan 8.300 nan 0.000 0.445 296 F N 0.000 119.938 119.950 -0.021 0.000 2.286 296 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 296 F CA 0.000 57.947 58.000 -0.088 0.000 1.383 296 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 296 F HN 0.000 nan 8.300 nan 0.000 0.574