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 1s72_1_B 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 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 Q N 0.736 120.534 119.800 -0.003 0.000 2.369 2 Q HA -0.076 4.264 4.340 0.000 0.000 0.339 2 Q C -2.196 173.802 176.000 -0.003 0.000 1.305 2 Q CA 0.415 56.215 55.803 -0.005 0.000 0.876 2 Q CB -1.341 27.393 28.738 -0.007 0.000 1.016 2 Q HN 0.329 nan 8.270 nan 0.000 0.313 3 P HA 0.117 nan 4.420 nan 0.000 0.269 3 P C 0.018 177.318 177.300 -0.000 0.000 1.215 3 P CA 0.026 63.126 63.100 0.000 0.000 0.780 3 P CB 0.704 32.405 31.700 0.002 0.000 0.898 4 S N 1.632 117.332 115.700 0.001 0.000 2.608 4 S HA 0.427 4.897 4.470 0.000 0.000 0.261 4 S C 0.140 174.741 174.600 0.003 0.000 1.314 4 S CA -0.167 58.033 58.200 0.001 0.000 0.992 4 S CB 0.166 63.367 63.200 0.002 0.000 0.935 4 S HN 0.523 nan 8.310 nan 0.000 0.564 5 R N 1.183 121.686 120.500 0.004 0.000 3.737 5 R HA 0.203 4.543 4.340 0.000 0.000 0.240 5 R C -3.315 172.990 176.300 0.009 0.000 1.044 5 R CA -1.018 55.086 56.100 0.007 0.000 1.164 5 R CB 0.063 30.367 30.300 0.006 0.000 1.244 5 R HN 0.462 nan 8.270 nan 0.000 0.537 6 P HA 0.095 nan 4.420 nan 0.000 0.267 6 P C -0.733 176.580 177.300 0.023 0.000 1.200 6 P CA -0.257 62.856 63.100 0.020 0.000 0.772 6 P CB 0.429 32.145 31.700 0.027 0.000 0.855 7 R N 1.584 122.097 120.500 0.022 0.000 2.863 7 R HA 0.211 4.551 4.340 0.000 0.000 0.273 7 R C -0.231 176.098 176.300 0.047 0.000 1.057 7 R CA 0.146 56.257 56.100 0.018 0.000 1.191 7 R CB -0.069 30.235 30.300 0.006 0.000 1.104 7 R HN 0.137 nan 8.270 nan 0.000 0.519 8 K N 1.481 121.911 120.400 0.050 0.000 2.273 8 K HA 0.369 4.689 4.320 0.000 0.000 0.287 8 K C 0.204 176.953 176.600 0.247 0.000 1.089 8 K CA 0.625 56.983 56.287 0.117 0.000 0.909 8 K CB 0.459 33.025 32.500 0.109 0.000 1.123 8 K HN 0.942 nan 8.250 nan 0.000 0.473 9 G N 1.499 110.440 108.800 0.236 0.000 2.758 9 G HA2 -0.230 3.730 3.960 0.000 0.000 0.686 9 G HA3 -0.230 3.730 3.960 0.000 0.000 0.686 9 G C -0.401 174.681 174.900 0.303 0.000 1.389 9 G CA -0.431 44.853 45.100 0.305 0.000 0.845 9 G HN 0.526 nan 8.290 nan 0.000 0.572 10 S N -0.862 114.998 115.700 0.268 0.000 2.584 10 S HA 0.525 4.995 4.470 0.000 0.000 0.273 10 S C 1.094 175.918 174.600 0.374 0.000 1.311 10 S CA -0.549 57.828 58.200 0.295 0.000 1.034 10 S CB 0.981 64.413 63.200 0.386 0.000 0.939 10 S HN 1.013 nan 8.310 nan 0.000 0.513 11 L N 4.512 125.889 121.223 0.256 0.000 2.628 11 L HA 0.385 4.725 4.340 0.000 0.000 0.229 11 L C 1.864 178.819 176.870 0.142 0.000 1.137 11 L CA 0.630 55.598 54.840 0.214 0.000 0.909 11 L CB -0.307 41.817 42.059 0.109 0.000 1.137 11 L HN 0.917 nan 8.230 nan 0.000 0.470 12 G N -2.283 106.589 108.800 0.120 0.000 3.088 12 G HA2 -0.021 3.939 3.960 0.000 0.000 0.217 12 G HA3 -0.021 3.939 3.960 0.000 0.000 0.217 12 G C 0.487 175.188 174.900 -0.331 0.000 1.159 12 G CA 0.022 45.043 45.100 -0.132 0.000 0.760 12 G HN 0.257 nan 8.290 nan 0.000 0.550 13 F N 0.963 120.899 119.950 -0.024 0.000 2.850 13 F HA 0.465 4.992 4.527 0.000 0.000 0.329 13 F C 1.138 176.876 175.800 -0.104 0.000 1.182 13 F CA -1.040 56.910 58.000 -0.083 0.000 1.270 13 F CB 0.982 39.897 39.000 -0.141 0.000 0.979 13 F HN 0.084 nan 8.300 nan 0.000 0.506 14 G N 0.260 109.117 108.800 0.096 0.000 2.735 14 G HA2 0.642 4.602 3.960 0.000 0.000 0.301 14 G HA3 0.642 4.602 3.960 0.000 0.000 0.301 14 G C -2.323 172.606 174.900 0.048 0.000 1.279 14 G CA -1.317 43.828 45.100 0.075 0.000 1.019 14 G HN -0.070 nan 8.290 nan 0.000 0.497 15 P HA 0.311 nan 4.420 nan 0.000 0.272 15 P C -0.604 176.726 177.300 0.050 0.000 1.223 15 P CA -0.500 62.650 63.100 0.083 0.000 0.784 15 P CB 1.085 32.836 31.700 0.083 0.000 0.923 16 R N 1.521 122.051 120.500 0.049 0.000 3.688 16 R HA 0.100 4.440 4.340 0.000 0.000 0.194 16 R C 0.769 177.163 176.300 0.156 0.000 1.677 16 R CA 0.104 56.160 56.100 -0.073 0.000 1.351 16 R CB -0.610 29.616 30.300 -0.124 0.000 1.338 16 R HN 0.475 nan 8.270 nan 0.000 0.731 17 K N -0.426 120.092 120.400 0.196 0.000 2.280 17 K HA 0.485 4.805 4.320 0.000 0.000 0.234 17 K C -0.487 176.276 176.600 0.273 0.000 1.028 17 K CA -1.032 55.383 56.287 0.214 0.000 0.882 17 K CB 1.441 34.022 32.500 0.135 0.000 1.194 17 K HN -0.002 nan 8.250 nan 0.000 0.458 18 R N 0.885 121.490 120.500 0.175 0.000 2.489 18 R HA 0.038 4.378 4.340 0.000 0.000 0.287 18 R C 0.073 176.492 176.300 0.198 0.000 1.053 18 R CA -0.072 56.147 56.100 0.199 0.000 1.036 18 R CB 0.962 31.353 30.300 0.152 0.000 0.966 18 R HN 0.636 nan 8.270 nan 0.000 0.432 19 S N 1.230 117.031 115.700 0.169 0.000 2.560 19 S HA -0.037 4.433 4.470 0.000 0.000 0.284 19 S C 1.169 175.817 174.600 0.080 0.000 1.327 19 S CA -0.260 57.955 58.200 0.025 0.000 1.055 19 S CB 0.976 64.037 63.200 -0.232 0.000 0.868 19 S HN 0.613 nan 8.310 nan 0.000 0.506 20 T N 3.645 118.224 114.554 0.042 0.000 2.857 20 T HA 0.062 4.412 4.350 0.000 0.000 0.266 20 T C 0.338 175.063 174.700 0.041 0.000 1.048 20 T CA 0.936 63.066 62.100 0.051 0.000 1.139 20 T CB -0.008 68.880 68.868 0.035 0.000 0.874 20 T HN 0.522 nan 8.240 nan 0.000 0.455 21 S N 0.239 115.935 115.700 -0.006 0.000 2.500 21 S HA 0.305 4.775 4.470 0.000 0.000 0.301 21 S C 0.637 175.191 174.600 -0.077 0.000 1.092 21 S CA -0.733 57.458 58.200 -0.015 0.000 1.030 21 S CB 2.534 65.719 63.200 -0.025 0.000 1.031 21 S HN 0.358 nan 8.310 nan 0.000 0.483 22 E N 1.963 122.144 120.200 -0.033 0.000 2.274 22 E HA -0.035 4.315 4.350 0.000 0.000 0.194 22 E C -0.147 176.381 176.600 -0.119 0.000 0.996 22 E CA 0.681 57.025 56.400 -0.093 0.000 0.840 22 E CB 0.278 30.012 29.700 0.057 0.000 0.772 22 E HN 0.507 nan 8.360 nan 0.000 0.491 23 T N 3.517 118.022 114.554 -0.080 0.000 2.729 23 T HA 0.230 4.580 4.350 0.000 0.000 0.296 23 T C -2.483 172.128 174.700 -0.149 0.000 0.928 23 T CA -1.505 60.533 62.100 -0.103 0.000 1.045 23 T CB 1.397 70.236 68.868 -0.048 0.000 0.902 23 T HN 0.052 nan 8.240 nan 0.000 0.500 24 P HA 0.168 nan 4.420 nan 0.000 0.269 24 P C -0.432 176.684 177.300 -0.306 0.000 1.217 24 P CA -0.372 62.544 63.100 -0.307 0.000 0.783 24 P CB 0.511 31.946 31.700 -0.441 0.000 0.898 25 R N 2.332 122.652 120.500 -0.299 0.000 2.467 25 R HA 0.344 4.684 4.340 0.000 0.000 0.299 25 R C -0.550 175.602 176.300 -0.247 0.000 1.120 25 R CA -0.603 55.377 56.100 -0.200 0.000 0.940 25 R CB -0.080 30.177 30.300 -0.072 0.000 1.161 25 R HN 0.449 nan 8.270 nan 0.000 0.506 26 F N 1.998 121.814 119.950 -0.224 0.000 2.572 26 F HA -0.056 4.471 4.527 0.000 0.000 0.370 26 F C 1.863 177.406 175.800 -0.428 0.000 1.103 26 F CA 0.410 58.153 58.000 -0.428 0.000 1.286 26 F CB 0.623 39.113 39.000 -0.850 0.000 1.105 26 F HN 0.549 nan 8.300 nan 0.000 0.583 27 N N -0.325 118.288 118.700 -0.146 0.000 2.214 27 N HA 0.197 4.937 4.740 0.000 0.000 0.214 27 N C -0.744 174.640 175.510 -0.210 0.000 1.132 27 N CA -0.184 52.780 53.050 -0.145 0.000 0.856 27 N CB 0.569 39.008 38.487 -0.080 0.000 1.020 27 N HN 0.331 nan 8.380 nan 0.000 0.509 28 S N -0.673 114.783 115.700 -0.406 0.000 2.547 28 S HA 0.435 4.905 4.470 0.000 0.000 0.270 28 S C -1.939 172.273 174.600 -0.647 0.000 1.150 28 S CA -0.809 57.171 58.200 -0.367 0.000 0.850 28 S CB 0.854 63.950 63.200 -0.174 0.000 1.118 28 S HN 0.340 nan 8.310 nan 0.000 0.461 29 W N 1.134 122.401 121.300 -0.055 0.000 2.882 29 W HA 0.574 5.234 4.660 0.000 0.000 0.345 29 W C -2.561 173.913 176.519 -0.075 0.000 1.125 29 W CA -1.864 55.426 57.345 -0.090 0.000 1.167 29 W CB 0.111 29.528 29.460 -0.072 0.000 1.431 29 W HN 0.416 nan 8.180 nan 0.000 0.543 30 P HA 0.087 nan 4.420 nan 0.000 0.272 30 P C -0.280 177.066 177.300 0.077 0.000 1.254 30 P CA -0.264 62.891 63.100 0.091 0.000 0.795 30 P CB 0.450 32.190 31.700 0.068 0.000 1.022 31 S N -0.693 115.030 115.700 0.038 0.000 2.610 31 S HA 0.214 4.684 4.470 0.000 0.000 0.273 31 S C -0.143 174.459 174.600 0.003 0.000 1.274 31 S CA -0.769 57.444 58.200 0.022 0.000 1.023 31 S CB 0.336 63.544 63.200 0.013 0.000 0.962 31 S HN 0.276 nan 8.310 nan 0.000 0.523 32 D N 2.370 122.766 120.400 -0.006 0.000 2.541 32 D HA 0.143 4.783 4.640 0.000 0.000 0.231 32 D C 0.112 176.398 176.300 -0.023 0.000 1.163 32 D CA 0.207 54.194 54.000 -0.022 0.000 1.077 32 D CB 0.198 40.983 40.800 -0.026 0.000 1.110 32 D HN 0.538 nan 8.370 nan 0.000 0.499 33 D N 0.971 121.356 120.400 -0.026 0.000 2.541 33 D HA 0.044 4.684 4.640 0.000 0.000 0.261 33 D C 1.513 177.791 176.300 -0.037 0.000 1.415 33 D CA 0.140 54.125 54.000 -0.026 0.000 1.059 33 D CB 0.212 41.000 40.800 -0.020 0.000 0.971 33 D HN 0.301 nan 8.370 nan 0.000 0.308 34 G N 0.342 109.115 108.800 -0.045 0.000 2.268 34 G HA2 -0.047 3.913 3.960 0.000 0.000 0.330 34 G HA3 -0.047 3.913 3.960 0.000 0.000 0.330 34 G C 0.165 175.021 174.900 -0.074 0.000 1.413 34 G CA -0.138 44.928 45.100 -0.057 0.000 1.094 34 G HN 0.291 nan 8.290 nan 0.000 0.581 35 Q N 0.290 120.033 119.800 -0.095 0.000 2.417 35 Q HA 0.207 4.547 4.340 0.000 0.000 0.241 35 Q C -2.163 173.743 176.000 -0.157 0.000 1.008 35 Q CA -1.240 54.485 55.803 -0.129 0.000 0.901 35 Q CB 0.247 28.893 28.738 -0.154 0.000 1.259 35 Q HN 0.207 nan 8.270 nan 0.000 0.489 36 P HA 0.094 nan 4.420 nan 0.000 0.267 36 P C -0.730 176.447 177.300 -0.206 0.000 1.200 36 P CA 0.308 63.301 63.100 -0.179 0.000 0.772 36 P CB 0.524 32.106 31.700 -0.197 0.000 0.855 37 G N 0.444 109.252 108.800 0.013 0.000 2.473 37 G HA2 0.326 4.286 3.960 0.000 0.000 0.298 37 G HA3 0.326 4.286 3.960 0.000 0.000 0.298 37 G C -1.323 173.573 174.900 -0.007 0.000 1.575 37 G CA -0.618 44.523 45.100 0.068 0.000 0.846 37 G HN 0.328 nan 8.290 nan 0.000 0.585 38 V N 1.042 120.939 119.914 -0.029 0.000 2.673 38 V HA 0.102 4.222 4.120 0.000 0.000 0.303 38 V C 0.948 176.999 176.094 -0.071 0.000 1.046 38 V CA 0.528 62.777 62.300 -0.085 0.000 1.126 38 V CB 1.291 33.065 31.823 -0.081 0.000 0.934 38 V HN 0.753 nan 8.190 nan 0.000 0.487 39 Q N 3.143 122.891 119.800 -0.086 0.000 2.399 39 Q HA 0.470 4.810 4.340 0.000 0.000 0.307 39 Q C 0.528 176.655 176.000 0.211 0.000 0.933 39 Q CA 0.080 55.882 55.803 -0.003 0.000 0.995 39 Q CB 0.872 29.606 28.738 -0.006 0.000 1.191 39 Q HN 0.994 nan 8.270 nan 0.000 0.426 40 G N 0.223 109.195 108.800 0.286 0.000 2.338 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 -2.211 173.111 174.900 0.703 0.000 1.461 40 G CA -0.604 44.833 45.100 0.562 0.000 0.817 40 G HN 0.094 nan 8.290 nan 0.000 0.556 41 F N -0.421 119.866 119.950 0.562 0.000 2.773 41 F HA 0.823 5.350 4.527 0.000 0.000 0.314 41 F C -0.634 175.427 175.800 0.437 0.000 1.160 41 F CA 0.085 58.347 58.000 0.436 0.000 0.920 41 F CB 1.658 40.897 39.000 0.399 0.000 1.323 41 F HN 1.279 nan 8.300 nan 0.000 0.457 42 A N 0.911 123.567 122.820 -0.273 0.000 2.527 42 A HA 0.997 5.317 4.320 0.000 0.000 0.293 42 A C -0.870 176.644 177.584 -0.116 0.000 1.117 42 A CA -0.234 51.738 52.037 -0.109 0.000 0.723 42 A CB 1.630 20.478 19.000 -0.254 0.000 1.313 42 A HN 1.673 nan 8.150 nan 0.000 0.411 43 G N -1.398 107.338 108.800 -0.107 0.000 2.600 43 G HA2 0.564 4.524 3.960 0.000 0.000 0.293 43 G HA3 0.564 4.524 3.960 0.000 0.000 0.293 43 G C -2.189 172.506 174.900 -0.342 0.000 1.408 43 G CA -0.448 44.622 45.100 -0.050 0.000 0.782 43 G HN 0.589 nan 8.290 nan 0.000 0.482 44 Y N 0.474 120.814 120.300 0.067 0.000 2.364 44 Y HA 0.524 5.074 4.550 0.000 0.000 0.340 44 Y C 0.723 176.597 175.900 -0.043 0.000 0.975 44 Y CA -0.736 57.383 58.100 0.032 0.000 1.089 44 Y CB 2.202 40.720 38.460 0.096 0.000 1.192 44 Y HN 0.503 nan 8.280 nan 0.000 0.454 45 K N 1.626 122.030 120.400 0.007 0.000 2.436 45 K HA 0.391 4.711 4.320 0.000 0.000 0.275 45 K C 0.177 176.494 176.600 -0.471 0.000 0.999 45 K CA 0.677 56.861 56.287 -0.171 0.000 0.980 45 K CB 0.652 33.068 32.500 -0.141 0.000 0.919 45 K HN 0.927 nan 8.250 nan 0.000 0.484 46 A N 3.140 125.495 122.820 -0.775 0.000 1.964 46 A HA 0.445 4.765 4.320 0.000 0.000 0.198 46 A C 0.601 177.511 177.584 -1.123 0.000 1.599 46 A CA 0.851 51.930 52.037 -1.597 0.000 0.968 46 A CB 0.407 18.490 19.000 -1.529 0.000 1.029 46 A HN 0.878 nan 8.150 nan 0.000 0.508 47 G N -1.516 106.771 108.800 -0.855 0.000 2.336 47 G HA2 0.456 4.416 3.960 0.000 0.000 0.286 47 G HA3 0.456 4.416 3.960 0.000 0.000 0.286 47 G C -1.405 173.361 174.900 -0.222 0.000 1.269 47 G CA -0.452 44.378 45.100 -0.449 0.000 0.873 47 G HN 0.234 nan 8.290 nan 0.000 0.494 48 M N 0.508 120.161 119.600 0.090 0.000 2.572 48 M HA 0.714 5.194 4.480 0.000 0.000 0.299 48 M C -0.101 176.335 176.300 0.228 0.000 1.205 48 M CA -0.663 54.708 55.300 0.118 0.000 0.876 48 M CB 2.822 35.461 32.600 0.065 0.000 1.728 48 M HN 1.054 nan 8.290 nan 0.000 0.458 49 T N -2.737 111.918 114.554 0.169 0.000 2.665 49 T HA 0.623 4.973 4.350 0.000 0.000 0.303 49 T C -1.281 173.527 174.700 0.181 0.000 1.334 49 T CA -1.019 61.183 62.100 0.170 0.000 1.011 49 T CB 1.627 70.527 68.868 0.054 0.000 1.573 49 T HN 0.801 nan 8.240 nan 0.000 0.492 50 H N -1.136 117.922 119.070 -0.019 0.000 2.771 50 H HA 0.887 5.443 4.556 0.000 0.000 0.367 50 H C -1.283 174.009 175.328 -0.059 0.000 1.172 50 H CA -1.331 54.707 56.048 -0.016 0.000 1.186 50 H CB 1.345 31.113 29.762 0.010 0.000 1.790 50 H HN 0.720 nan 8.280 nan 0.000 0.556 51 V N 1.023 120.933 119.914 -0.007 0.000 3.007 51 V HA 0.448 4.569 4.120 0.000 0.000 0.311 51 V C -1.148 174.970 176.094 0.041 0.000 1.120 51 V CA -0.749 61.499 62.300 -0.088 0.000 0.980 51 V CB 2.201 33.990 31.823 -0.057 0.000 1.033 51 V HN 0.648 nan 8.190 nan 0.000 0.429 52 V N 6.590 126.548 119.914 0.073 0.000 2.407 52 V HA 0.553 4.673 4.120 0.000 0.000 0.278 52 V C -0.316 175.828 176.094 0.082 0.000 1.037 52 V CA -0.393 61.980 62.300 0.121 0.000 0.900 52 V CB 1.135 33.066 31.823 0.180 0.000 0.983 52 V HN 0.667 nan 8.190 nan 0.000 0.459 53 L N 4.688 125.951 121.223 0.068 0.000 2.301 53 L HA 0.628 4.968 4.340 0.000 0.000 0.264 53 L C -0.171 176.726 176.870 0.045 0.000 1.016 53 L CA -0.548 54.322 54.840 0.049 0.000 0.821 53 L CB 2.229 44.312 42.059 0.041 0.000 1.346 53 L HN 0.364 nan 8.230 nan 0.000 0.429 54 V N 2.096 122.032 119.914 0.036 0.000 2.406 54 V HA 0.264 4.384 4.120 0.000 0.000 0.272 54 V C 0.440 176.551 176.094 0.029 0.000 1.043 54 V CA -0.927 61.391 62.300 0.031 0.000 0.915 54 V CB 1.038 32.876 31.823 0.025 0.000 0.988 54 V HN 0.699 nan 8.190 nan 0.000 0.466 55 N N 4.173 122.891 118.700 0.030 0.000 2.332 55 N HA -0.112 4.628 4.740 0.000 0.000 0.274 55 N C 0.800 176.326 175.510 0.027 0.000 1.351 55 N CA 0.511 53.579 53.050 0.030 0.000 0.875 55 N CB 0.537 39.042 38.487 0.029 0.000 1.140 55 N HN 0.798 nan 8.380 nan 0.000 0.489 56 D N 2.637 123.054 120.400 0.029 0.000 2.305 56 D HA -0.074 4.566 4.640 0.000 0.000 0.206 56 D C -0.228 176.092 176.300 0.032 0.000 0.974 56 D CA 0.211 54.227 54.000 0.026 0.000 0.871 56 D CB 0.320 41.134 40.800 0.022 0.000 0.947 56 D HN 0.634 nan 8.370 nan 0.000 0.516 57 E N 1.735 121.959 120.200 0.039 0.000 2.406 57 E HA -0.018 4.332 4.350 0.000 0.000 0.258 57 E C -1.500 175.119 176.600 0.032 0.000 1.043 57 E CA -1.260 55.166 56.400 0.042 0.000 0.929 57 E CB 1.323 31.049 29.700 0.045 0.000 0.969 57 E HN 0.152 nan 8.360 nan 0.000 0.462 58 P HA -0.132 nan 4.420 nan 0.000 0.223 58 P C 0.123 177.436 177.300 0.021 0.000 1.151 58 P CA 1.005 64.119 63.100 0.024 0.000 0.787 58 P CB 0.396 32.110 31.700 0.024 0.000 0.788 59 N N -0.599 118.115 118.700 0.023 0.000 2.280 59 N HA 0.013 4.753 4.740 0.000 0.000 0.192 59 N C 0.527 176.049 175.510 0.019 0.000 1.109 59 N CA 0.226 53.288 53.050 0.020 0.000 0.855 59 N CB 0.245 38.744 38.487 0.019 0.000 0.974 59 N HN 0.086 nan 8.380 nan 0.000 0.482 60 S N 1.676 117.389 115.700 0.022 0.000 2.513 60 S HA 0.295 4.765 4.470 0.000 0.000 0.276 60 S C -1.776 172.835 174.600 0.019 0.000 1.254 60 S CA -1.317 56.896 58.200 0.022 0.000 1.053 60 S CB 1.445 64.661 63.200 0.026 0.000 0.958 60 S HN -0.111 nan 8.310 nan 0.000 0.491 61 P HA 0.054 nan 4.420 nan 0.000 0.231 61 P C 0.399 177.709 177.300 0.015 0.000 1.158 61 P CA 0.756 63.865 63.100 0.015 0.000 0.763 61 P CB 0.093 31.801 31.700 0.013 0.000 0.805 62 R N -0.523 119.987 120.500 0.018 0.000 2.437 62 R HA 0.094 4.434 4.340 0.000 0.000 0.257 62 R C 0.391 176.703 176.300 0.021 0.000 0.927 62 R CA -0.189 55.923 56.100 0.019 0.000 1.078 62 R CB 0.053 30.365 30.300 0.021 0.000 1.161 62 R HN 0.340 nan 8.270 nan 0.000 0.529 63 E N 0.608 120.820 120.200 0.020 0.000 2.558 63 E HA -0.003 4.347 4.350 0.000 0.000 0.255 63 E C 0.753 177.364 176.600 0.019 0.000 0.968 63 E CA 0.986 57.398 56.400 0.021 0.000 0.939 63 E CB 0.297 30.009 29.700 0.020 0.000 0.921 63 E HN 0.272 nan 8.360 nan 0.000 0.477 64 G N 3.428 112.240 108.800 0.020 0.000 2.232 64 G HA2 -0.264 3.696 3.960 0.000 0.000 0.226 64 G HA3 -0.264 3.696 3.960 0.000 0.000 0.226 64 G C 0.235 175.147 174.900 0.019 0.000 0.996 64 G CA 0.123 45.234 45.100 0.018 0.000 0.626 64 G HN 0.519 nan 8.290 nan 0.000 0.509 65 M N 1.175 120.788 119.600 0.021 0.000 2.368 65 M HA 0.428 4.908 4.480 0.000 0.000 0.311 65 M C 0.567 176.884 176.300 0.028 0.000 1.168 65 M CA -0.695 54.618 55.300 0.023 0.000 1.044 65 M CB 0.630 33.243 32.600 0.021 0.000 1.506 65 M HN 0.052 nan 8.290 nan 0.000 0.475 66 E N 1.785 122.003 120.200 0.030 0.000 2.442 66 E HA 0.066 4.416 4.350 0.000 0.000 0.260 66 E C -0.812 175.814 176.600 0.044 0.000 1.148 66 E CA 0.500 56.924 56.400 0.039 0.000 0.976 66 E CB 0.566 30.290 29.700 0.039 0.000 0.967 66 E HN 0.496 nan 8.360 nan 0.000 0.454 67 E N -0.007 120.227 120.200 0.057 0.000 2.597 67 E HA 0.120 4.470 4.350 0.000 0.000 0.310 67 E C -1.586 175.061 176.600 0.078 0.000 0.970 67 E CA -0.195 56.240 56.400 0.059 0.000 0.819 67 E CB 1.124 30.853 29.700 0.049 0.000 1.267 67 E HN 0.255 nan 8.360 nan 0.000 0.411 68 T N 2.390 116.995 114.554 0.086 0.000 2.832 68 T HA 0.409 4.759 4.350 0.000 0.000 0.296 68 T C -0.473 174.284 174.700 0.095 0.000 0.968 68 T CA -0.289 61.882 62.100 0.119 0.000 1.107 68 T CB 0.873 69.815 68.868 0.123 0.000 0.916 68 T HN 0.162 nan 8.240 nan 0.000 0.517 69 V N 6.393 126.373 119.914 0.110 0.000 2.686 69 V HA 0.386 4.506 4.120 0.000 0.000 0.306 69 V C -2.455 173.699 176.094 0.101 0.000 1.065 69 V CA -2.278 60.073 62.300 0.085 0.000 0.894 69 V CB 2.075 33.937 31.823 0.065 0.000 1.004 69 V HN 0.655 nan 8.190 nan 0.000 0.424 70 P HA 0.426 nan 4.420 nan 0.000 0.275 70 P C -1.086 176.253 177.300 0.064 0.000 1.227 70 P CA -0.114 63.034 63.100 0.078 0.000 0.781 70 P CB 1.020 32.747 31.700 0.046 0.000 0.906 71 V N 2.419 122.371 119.914 0.063 0.000 2.971 71 V HA 0.402 4.522 4.120 0.000 0.000 0.309 71 V C -0.274 175.835 176.094 0.025 0.000 1.130 71 V CA -0.456 61.868 62.300 0.041 0.000 0.964 71 V CB 2.631 34.474 31.823 0.034 0.000 1.029 71 V HN 0.406 nan 8.190 nan 0.000 0.427 72 T N 2.984 117.541 114.554 0.005 0.000 2.758 72 T HA 0.476 4.826 4.350 0.000 0.000 0.285 72 T C -0.283 174.381 174.700 -0.061 0.000 0.981 72 T CA -0.302 61.774 62.100 -0.039 0.000 0.965 72 T CB 1.357 70.199 68.868 -0.044 0.000 0.927 72 T HN 0.382 nan 8.240 nan 0.000 0.448 73 V N 5.751 125.571 119.914 -0.157 0.000 2.455 73 V HA 0.360 4.480 4.120 0.000 0.000 0.273 73 V C 0.157 176.126 176.094 -0.208 0.000 1.045 73 V CA -0.284 61.903 62.300 -0.190 0.000 0.976 73 V CB 0.304 31.915 31.823 -0.353 0.000 0.993 73 V HN 0.766 nan 8.190 nan 0.000 0.475 74 I N 4.315 124.867 120.570 -0.030 0.000 2.447 74 I HA 0.348 4.518 4.170 0.000 0.000 0.287 74 I C 0.214 176.406 176.117 0.124 0.000 1.023 74 I CA -0.505 60.813 61.300 0.030 0.000 1.083 74 I CB 1.899 40.008 38.000 0.182 0.000 1.245 74 I HN 0.594 nan 8.210 nan 0.000 0.434 75 E N 4.927 125.202 120.200 0.126 0.000 2.265 75 E HA 0.115 4.465 4.350 0.000 0.000 0.272 75 E C -0.131 176.618 176.600 0.249 0.000 1.067 75 E CA 0.030 56.558 56.400 0.214 0.000 0.900 75 E CB 0.639 30.489 29.700 0.251 0.000 1.017 75 E HN 0.544 nan 8.360 nan 0.000 0.431 76 T N 0.996 115.688 114.554 0.230 0.000 3.377 76 T HA 0.322 4.672 4.350 0.000 0.000 0.270 76 T C -2.524 172.351 174.700 0.292 0.000 1.586 76 T CA -2.086 60.184 62.100 0.284 0.000 1.487 76 T CB 0.338 69.349 68.868 0.238 0.000 0.994 76 T HN 0.100 nan 8.240 nan 0.000 0.689 77 P HA 0.284 nan 4.420 nan 0.000 0.272 77 P C -2.538 174.896 177.300 0.222 0.000 1.254 77 P CA -1.242 61.959 63.100 0.170 0.000 0.795 77 P CB -0.386 31.389 31.700 0.125 0.000 1.022 78 P HA 0.162 nan 4.420 nan 0.000 0.271 78 P C -0.273 177.002 177.300 -0.042 0.000 1.218 78 P CA 0.644 63.818 63.100 0.123 0.000 0.780 78 P CB 0.338 32.057 31.700 0.032 0.000 0.901 79 M N 1.933 121.402 119.600 -0.218 0.000 2.840 79 M HA 0.531 5.011 4.480 0.000 0.000 0.283 79 M C 0.181 176.295 176.300 -0.310 0.000 1.136 79 M CA -0.702 54.349 55.300 -0.416 0.000 0.857 79 M CB 1.542 33.767 32.600 -0.625 0.000 1.644 79 M HN 0.097 nan 8.290 nan 0.000 0.520 80 R N 0.176 120.541 120.500 -0.223 0.000 2.518 80 R HA 0.479 4.819 4.340 0.000 0.000 0.296 80 R C -1.366 174.999 176.300 0.107 0.000 1.080 80 R CA -0.518 55.581 56.100 -0.002 0.000 0.922 80 R CB 1.753 31.985 30.300 -0.114 0.000 1.184 80 R HN 0.793 nan 8.270 nan 0.000 0.445 81 A N 3.052 125.969 122.820 0.161 0.000 2.457 81 A HA 0.190 4.510 4.320 0.000 0.000 0.298 81 A C 0.995 178.557 177.584 -0.037 0.000 1.288 81 A CA -0.285 51.739 52.037 -0.022 0.000 0.956 81 A CB 0.184 19.052 19.000 -0.219 0.000 1.135 81 A HN 0.557 nan 8.150 nan 0.000 0.535 82 V N 1.517 121.415 119.914 -0.027 0.000 3.623 82 V HA 0.377 4.497 4.120 0.000 0.000 0.271 82 V C 1.033 176.884 176.094 -0.406 0.000 1.248 82 V CA 1.426 63.707 62.300 -0.032 0.000 1.156 82 V CB -1.412 30.553 31.823 0.237 0.000 0.870 82 V HN 1.139 nan 8.190 nan 0.000 0.453 83 A N 0.090 122.591 122.820 -0.533 0.000 2.583 83 A HA 0.628 4.948 4.320 0.000 0.000 0.292 83 A C -1.872 175.450 177.584 -0.437 0.000 1.045 83 A CA -0.359 51.229 52.037 -0.747 0.000 0.672 83 A CB 1.404 19.296 19.000 -1.847 0.000 1.283 83 A HN -0.010 nan 8.150 nan 0.000 0.419 84 L N 1.861 122.894 121.223 -0.318 0.000 2.316 84 L HA 0.642 4.982 4.340 0.000 0.000 0.280 84 L C -0.016 176.770 176.870 -0.140 0.000 1.006 84 L CA -0.288 54.439 54.840 -0.189 0.000 0.836 84 L CB 0.915 42.895 42.059 -0.132 0.000 1.221 84 L HN 0.972 nan 8.230 nan 0.000 0.418 85 R N 4.347 124.775 120.500 -0.119 0.000 2.404 85 R HA 0.771 5.111 4.340 0.000 0.000 0.291 85 R C -1.018 175.230 176.300 -0.087 0.000 1.025 85 R CA -0.270 55.764 56.100 -0.109 0.000 0.991 85 R CB 1.505 31.733 30.300 -0.121 0.000 1.053 85 R HN 0.782 nan 8.270 nan 0.000 0.479 86 A N 3.999 126.740 122.820 -0.131 0.000 2.342 86 A HA 0.519 4.839 4.320 0.000 0.000 0.323 86 A C -1.678 175.808 177.584 -0.163 0.000 1.125 86 A CA -0.601 51.399 52.037 -0.061 0.000 0.785 86 A CB 0.795 19.782 19.000 -0.022 0.000 1.221 86 A HN 0.717 nan 8.150 nan 0.000 0.463 87 Y N 0.462 120.765 120.300 0.006 0.000 2.457 87 Y HA 0.508 5.058 4.550 0.000 0.000 0.333 87 Y C 0.604 176.520 175.900 0.027 0.000 1.119 87 Y CA -0.415 57.699 58.100 0.023 0.000 1.143 87 Y CB 1.772 40.247 38.460 0.025 0.000 1.230 87 Y HN 0.796 nan 8.280 nan 0.000 0.469 88 E N 0.593 120.906 120.200 0.188 0.000 2.238 88 E HA 0.365 4.715 4.350 0.000 0.000 0.267 88 E C -1.658 175.023 176.600 0.134 0.000 0.887 88 E CA -1.083 55.395 56.400 0.129 0.000 0.769 88 E CB 1.501 31.255 29.700 0.091 0.000 1.187 88 E HN 0.373 nan 8.360 nan 0.000 0.416 89 D N 2.613 123.076 120.400 0.104 0.000 2.351 89 D HA 0.192 4.832 4.640 0.000 0.000 0.251 89 D C -0.149 176.204 176.300 0.089 0.000 1.137 89 D CA 0.403 54.456 54.000 0.089 0.000 0.879 89 D CB 1.596 42.434 40.800 0.064 0.000 1.181 89 D HN 0.626 nan 8.370 nan 0.000 0.448 90 T N -1.320 113.293 114.554 0.098 0.000 2.841 90 T HA 0.434 4.784 4.350 0.000 0.000 0.296 90 T C -2.370 172.370 174.700 0.067 0.000 1.166 90 T CA -1.673 60.497 62.100 0.117 0.000 1.007 90 T CB 1.772 70.757 68.868 0.195 0.000 1.253 90 T HN -0.147 nan 8.240 nan 0.000 0.511 91 P HA 0.088 nan 4.420 nan 0.000 0.231 91 P C -0.384 176.595 177.300 -0.535 0.000 1.158 91 P CA 0.830 63.766 63.100 -0.274 0.000 0.763 91 P CB -0.256 31.221 31.700 -0.372 0.000 0.805 92 Y N -1.404 118.916 120.300 0.034 0.000 2.713 92 Y HA 0.498 5.048 4.550 0.000 0.000 0.269 92 Y C 1.508 177.433 175.900 0.042 0.000 1.106 92 Y CA -0.126 57.995 58.100 0.035 0.000 1.174 92 Y CB 0.037 38.518 38.460 0.036 0.000 1.186 92 Y HN -0.065 nan 8.280 nan 0.000 0.555 93 G N 0.597 109.462 108.800 0.109 0.000 2.632 93 G HA2 -0.199 3.761 3.960 0.000 0.000 0.224 93 G HA3 -0.199 3.761 3.960 0.000 0.000 0.224 93 G C -0.647 174.327 174.900 0.123 0.000 1.341 93 G CA -0.972 44.185 45.100 0.096 0.000 0.880 93 G HN 0.224 nan 8.290 nan 0.000 0.566 94 Q N 0.128 119.998 119.800 0.117 0.000 2.259 94 Q HA 0.653 4.994 4.340 0.000 0.000 0.246 94 Q C 0.307 176.461 176.000 0.256 0.000 0.920 94 Q CA -0.085 55.819 55.803 0.170 0.000 0.895 94 Q CB 1.249 30.046 28.738 0.098 0.000 1.220 94 Q HN 0.531 nan 8.270 nan 0.000 0.439 95 R N 1.808 122.489 120.500 0.302 0.000 2.604 95 R HA 0.401 4.741 4.340 0.000 0.000 0.281 95 R C -2.751 173.619 176.300 0.116 0.000 1.020 95 R CA -2.246 53.994 56.100 0.233 0.000 0.899 95 R CB 1.745 32.123 30.300 0.131 0.000 1.205 95 R HN 0.391 nan 8.270 nan 0.000 0.450 96 P HA -0.007 nan 4.420 nan 0.000 0.264 96 P C 0.039 177.237 177.300 -0.170 0.000 1.193 96 P CA 0.186 63.036 63.100 -0.418 0.000 0.763 96 P CB 0.784 32.287 31.700 -0.329 0.000 0.810 97 L N 2.377 123.501 121.223 -0.165 0.000 2.194 97 L HA 0.160 4.500 4.340 0.000 0.000 0.197 97 L C 0.464 177.313 176.870 -0.034 0.000 1.106 97 L CA 1.431 56.239 54.840 -0.054 0.000 0.785 97 L CB 0.182 42.229 42.059 -0.021 0.000 0.960 97 L HN 0.435 nan 8.230 nan 0.000 0.465 98 T N -1.988 112.545 114.554 -0.035 0.000 2.711 98 T HA 0.441 4.791 4.350 0.000 0.000 0.302 98 T C -1.494 173.228 174.700 0.037 0.000 1.373 98 T CA -0.806 61.310 62.100 0.027 0.000 1.000 98 T CB 2.313 71.218 68.868 0.062 0.000 1.483 98 T HN 0.024 nan 8.240 nan 0.000 0.499 99 E N -0.055 120.229 120.200 0.139 0.000 2.314 99 E HA 0.619 4.969 4.350 0.000 0.000 0.272 99 E C -1.564 175.219 176.600 0.305 0.000 0.884 99 E CA -0.922 55.573 56.400 0.159 0.000 0.753 99 E CB 2.738 32.589 29.700 0.251 0.000 1.213 99 E HN 0.341 nan 8.360 nan 0.000 0.432 100 V N 2.617 122.632 119.914 0.167 0.000 2.334 100 V HA 0.355 4.475 4.120 0.000 0.000 0.281 100 V C -0.919 175.272 176.094 0.161 0.000 1.016 100 V CA -0.703 61.769 62.300 0.287 0.000 0.832 100 V CB 0.034 31.925 31.823 0.113 0.000 0.999 100 V HN 0.593 nan 8.190 nan 0.000 0.439 101 W N 2.762 124.202 121.300 0.234 0.000 2.481 101 W HA 0.713 5.373 4.660 0.000 0.000 0.369 101 W C 0.953 177.578 176.519 0.177 0.000 1.235 101 W CA -0.259 57.161 57.345 0.125 0.000 1.344 101 W CB 1.228 30.662 29.460 -0.044 0.000 1.360 101 W HN 0.618 nan 8.180 nan 0.000 0.658 102 T N -2.985 111.788 114.554 0.364 0.000 2.797 102 T HA 0.383 4.733 4.350 0.000 0.000 0.267 102 T C -0.066 174.572 174.700 -0.104 0.000 0.986 102 T CA -0.436 61.710 62.100 0.076 0.000 0.999 102 T CB 1.240 70.058 68.868 -0.082 0.000 1.508 102 T HN 0.424 nan 8.240 nan 0.000 0.595 103 D N -0.821 119.367 120.400 -0.353 0.000 2.457 103 D HA 0.113 4.753 4.640 0.000 0.000 0.254 103 D C -0.054 175.806 176.300 -0.734 0.000 1.097 103 D CA 0.003 53.751 54.000 -0.419 0.000 0.870 103 D CB 0.474 41.206 40.800 -0.112 0.000 1.253 103 D HN 0.620 nan 8.370 nan 0.000 0.500 104 E N 0.882 120.737 120.200 -0.575 0.000 2.070 104 E HA 0.305 4.655 4.350 0.000 0.000 0.282 104 E C -0.793 175.553 176.600 -0.424 0.000 1.104 104 E CA 0.052 56.239 56.400 -0.356 0.000 0.876 104 E CB 0.541 30.157 29.700 -0.142 0.000 1.055 104 E HN 0.053 nan 8.360 nan 0.000 0.401 105 F N 0.849 120.878 119.950 0.132 0.000 2.522 105 F HA 0.190 4.717 4.527 0.000 0.000 0.324 105 F C 0.767 176.669 175.800 0.170 0.000 1.077 105 F CA -1.158 56.941 58.000 0.166 0.000 0.944 105 F CB 1.258 40.333 39.000 0.124 0.000 1.175 105 F HN 0.434 nan 8.300 nan 0.000 0.468 106 H N 1.533 120.813 119.070 0.350 0.000 2.886 106 H HA -0.015 4.541 4.556 0.000 0.000 0.329 106 H C 1.259 176.691 175.328 0.173 0.000 1.044 106 H CA 0.611 56.804 56.048 0.242 0.000 1.456 106 H CB 1.490 31.439 29.762 0.311 0.000 1.464 106 H HN 0.900 nan 8.280 nan 0.000 0.573 107 S N 3.252 118.702 115.700 -0.417 0.000 2.432 107 S HA -0.258 4.212 4.470 0.000 0.000 0.243 107 S C 0.784 175.251 174.600 -0.223 0.000 1.069 107 S CA 1.980 60.003 58.200 -0.296 0.000 1.047 107 S CB -0.128 62.887 63.200 -0.309 0.000 0.854 107 S HN 0.832 nan 8.310 nan 0.000 0.474 108 E N -0.009 120.023 120.200 -0.279 0.000 2.869 108 E HA 0.339 4.689 4.350 0.000 0.000 0.207 108 E C 0.611 177.228 176.600 0.029 0.000 0.986 108 E CA -0.233 56.134 56.400 -0.055 0.000 1.131 108 E CB 0.594 30.291 29.700 -0.006 0.000 1.098 108 E HN 0.354 nan 8.360 nan 0.000 0.459 109 L N 1.774 123.003 121.223 0.011 0.000 2.395 109 L HA -0.056 4.284 4.340 0.000 0.000 0.218 109 L C 1.540 178.347 176.870 -0.104 0.000 1.130 109 L CA 1.523 56.314 54.840 -0.083 0.000 0.826 109 L CB 0.045 42.025 42.059 -0.132 0.000 0.941 109 L HN 0.140 nan 8.230 nan 0.000 0.451 110 D N -1.366 118.980 120.400 -0.089 0.000 2.352 110 D HA -0.155 4.485 4.640 0.000 0.000 0.232 110 D C 1.652 177.914 176.300 -0.064 0.000 1.055 110 D CA 0.229 54.171 54.000 -0.098 0.000 0.891 110 D CB -0.188 40.555 40.800 -0.094 0.000 0.897 110 D HN 0.378 nan 8.370 nan 0.000 0.529 111 R N -0.442 120.033 120.500 -0.042 0.000 2.276 111 R HA 0.103 4.443 4.340 0.000 0.000 0.196 111 R C 1.159 177.446 176.300 -0.021 0.000 0.961 111 R CA 0.790 56.876 56.100 -0.022 0.000 1.024 111 R CB 0.448 30.747 30.300 -0.001 0.000 0.940 111 R HN 0.146 nan 8.270 nan 0.000 0.480 112 T N -0.477 114.057 114.554 -0.034 0.000 3.125 112 T HA 0.272 4.622 4.350 0.000 0.000 0.252 112 T C 0.408 175.082 174.700 -0.043 0.000 0.981 112 T CA 0.053 62.138 62.100 -0.025 0.000 1.069 112 T CB 0.461 69.323 68.868 -0.010 0.000 1.091 112 T HN -0.090 nan 8.240 nan 0.000 0.460 113 L N 1.548 122.725 121.223 -0.076 0.000 2.332 113 L HA 0.554 4.894 4.340 0.000 0.000 0.269 113 L C -0.663 176.115 176.870 -0.153 0.000 1.016 113 L CA -1.065 53.710 54.840 -0.109 0.000 0.809 113 L CB 0.886 42.868 42.059 -0.128 0.000 1.280 113 L HN -0.023 nan 8.230 nan 0.000 0.447 114 D N 1.650 121.944 120.400 -0.177 0.000 2.494 114 D HA 0.198 4.838 4.640 0.000 0.000 0.217 114 D C -0.240 175.885 176.300 -0.291 0.000 1.153 114 D CA -0.111 53.776 54.000 -0.188 0.000 0.954 114 D CB 1.125 41.831 40.800 -0.157 0.000 1.034 114 D HN 0.070 nan 8.370 nan 0.000 0.518 115 V N 3.806 123.519 119.914 -0.335 0.000 2.720 115 V HA -0.024 4.096 4.120 0.000 0.000 0.307 115 V C -1.741 174.082 176.094 -0.452 0.000 1.071 115 V CA -0.859 61.122 62.300 -0.533 0.000 1.199 115 V CB -0.191 31.275 31.823 -0.594 0.000 0.900 115 V HN 0.338 nan 8.190 nan 0.000 0.494 116 P HA 0.171 nan 4.420 nan 0.000 0.267 116 P C 0.336 177.594 177.300 -0.070 0.000 1.209 116 P CA 0.075 62.988 63.100 -0.313 0.000 0.763 116 P CB 0.541 32.005 31.700 -0.392 0.000 0.816 117 E N 0.742 120.918 120.200 -0.041 0.000 2.372 117 E HA 0.063 4.413 4.350 0.000 0.000 0.201 117 E C -0.288 176.345 176.600 0.056 0.000 0.938 117 E CA 0.344 56.761 56.400 0.028 0.000 0.944 117 E CB 0.429 30.127 29.700 -0.004 0.000 0.937 117 E HN 0.488 nan 8.360 nan 0.000 0.495 118 D N 0.168 120.594 120.400 0.044 0.000 2.575 118 D HA 0.240 4.880 4.640 0.000 0.000 0.250 118 D C -1.422 174.949 176.300 0.119 0.000 1.279 118 D CA -0.283 53.757 54.000 0.067 0.000 0.925 118 D CB 1.570 42.390 40.800 0.033 0.000 1.261 118 D HN 0.017 nan 8.370 nan 0.000 0.567 119 H N 0.425 119.509 119.070 0.023 0.000 2.930 119 H HA 0.275 4.831 4.556 0.000 0.000 0.371 119 H C -1.695 173.664 175.328 0.052 0.000 1.169 119 H CA -0.614 55.453 56.048 0.032 0.000 1.157 119 H CB 1.901 31.700 29.762 0.061 0.000 1.789 119 H HN 0.061 nan 8.280 nan 0.000 0.547 120 D N 5.198 125.307 120.400 -0.484 0.000 2.493 120 D HA 0.216 4.856 4.640 0.000 0.000 0.235 120 D C -1.893 174.072 176.300 -0.558 0.000 1.117 120 D CA -2.097 51.682 54.000 -0.368 0.000 0.930 120 D CB 1.330 42.026 40.800 -0.173 0.000 1.010 120 D HN 0.392 nan 8.370 nan 0.000 0.514 121 P HA -0.125 nan 4.420 nan 0.000 0.215 121 P C 0.542 177.789 177.300 -0.088 0.000 1.157 121 P CA 1.198 64.181 63.100 -0.195 0.000 0.874 121 P CB 0.447 32.139 31.700 -0.013 0.000 0.790 122 D N -0.565 119.791 120.400 -0.074 0.000 2.117 122 D HA -0.134 4.506 4.640 0.000 0.000 0.197 122 D C 2.079 178.359 176.300 -0.033 0.000 0.987 122 D CA 1.476 55.455 54.000 -0.037 0.000 0.829 122 D CB -0.847 39.936 40.800 -0.029 0.000 0.961 122 D HN 0.049 nan 8.370 nan 0.000 0.460 123 A N 1.072 123.860 122.820 -0.053 0.000 1.883 123 A HA -0.115 4.205 4.320 0.000 0.000 0.217 123 A C 2.294 179.872 177.584 -0.010 0.000 1.186 123 A CA 2.218 54.236 52.037 -0.031 0.000 0.624 123 A CB -1.099 17.877 19.000 -0.041 0.000 0.822 123 A HN 0.251 nan 8.150 nan 0.000 0.444 124 A N -0.496 122.316 122.820 -0.013 0.000 1.865 124 A HA -0.232 4.088 4.320 0.000 0.000 0.217 124 A C 2.064 179.671 177.584 0.037 0.000 1.191 124 A CA 1.932 53.995 52.037 0.043 0.000 0.623 124 A CB -0.663 18.406 19.000 0.114 0.000 0.826 124 A HN 0.676 nan 8.150 nan 0.000 0.444 125 E N -0.517 119.699 120.200 0.025 0.000 2.153 125 E HA -0.241 4.109 4.350 0.000 0.000 0.194 125 E C 2.008 178.622 176.600 0.023 0.000 0.988 125 E CA 1.298 57.712 56.400 0.023 0.000 0.811 125 E CB -0.105 29.604 29.700 0.016 0.000 0.746 125 E HN 0.776 nan 8.360 nan 0.000 0.466 126 E N 0.435 120.645 120.200 0.017 0.000 2.015 126 E HA -0.274 4.076 4.350 0.000 0.000 0.191 126 E C 2.193 178.808 176.600 0.026 0.000 0.991 126 E CA 1.230 57.641 56.400 0.018 0.000 0.802 126 E CB -0.109 29.596 29.700 0.009 0.000 0.759 126 E HN 0.261 nan 8.360 nan 0.000 0.447 127 Q N 0.436 120.251 119.800 0.025 0.000 2.173 127 Q HA -0.212 4.128 4.340 0.000 0.000 0.208 127 Q C 2.130 178.153 176.000 0.038 0.000 0.989 127 Q CA 1.985 57.806 55.803 0.029 0.000 0.872 127 Q CB -0.147 28.609 28.738 0.029 0.000 0.909 127 Q HN 0.417 nan 8.270 nan 0.000 0.420 128 I N -0.196 120.398 120.570 0.040 0.000 2.233 128 I HA -0.247 3.923 4.170 0.000 0.000 0.243 128 I C 2.446 178.608 176.117 0.075 0.000 1.093 128 I CA 1.060 62.388 61.300 0.047 0.000 1.380 128 I CB -0.270 37.750 38.000 0.032 0.000 1.067 128 I HN 0.193 nan 8.210 nan 0.000 0.413 129 R N 0.688 121.231 120.500 0.072 0.000 2.120 129 R HA -0.144 4.196 4.340 0.000 0.000 0.234 129 R C 1.780 178.130 176.300 0.084 0.000 1.123 129 R CA 1.308 57.468 56.100 0.100 0.000 0.975 129 R CB -0.379 29.962 30.300 0.068 0.000 0.866 129 R HN 0.421 nan 8.270 nan 0.000 0.446 130 D N 0.935 121.367 120.400 0.054 0.000 2.097 130 D HA -0.113 4.527 4.640 0.000 0.000 0.197 130 D C 1.927 178.256 176.300 0.048 0.000 0.984 130 D CA 1.442 55.463 54.000 0.035 0.000 0.826 130 D CB -0.229 40.588 40.800 0.027 0.000 0.973 130 D HN 0.189 nan 8.370 nan 0.000 0.460 131 A N 1.062 123.922 122.820 0.067 0.000 1.873 131 A HA -0.282 4.038 4.320 0.000 0.000 0.218 131 A C 2.093 179.749 177.584 0.120 0.000 1.193 131 A CA 2.217 54.301 52.037 0.079 0.000 0.629 131 A CB -1.089 17.957 19.000 0.077 0.000 0.826 131 A HN 0.303 nan 8.150 nan 0.000 0.447 132 H N 0.052 119.133 119.070 0.018 0.000 2.387 132 H HA -0.069 4.487 4.556 0.000 0.000 0.299 132 H C 1.875 177.211 175.328 0.013 0.000 1.090 132 H CA 1.961 58.019 56.048 0.016 0.000 1.332 132 H CB -0.271 29.499 29.762 0.013 0.000 1.386 132 H HN 0.662 nan 8.280 nan 0.000 0.516 133 E N -0.383 119.771 120.200 -0.077 0.000 2.077 133 E HA -0.120 4.230 4.350 0.000 0.000 0.193 133 E C 2.167 178.721 176.600 -0.077 0.000 0.989 133 E CA 0.933 57.248 56.400 -0.141 0.000 0.800 133 E CB -0.133 29.526 29.700 -0.068 0.000 0.746 133 E HN 0.586 nan 8.360 nan 0.000 0.452 134 A N 0.205 123.016 122.820 -0.015 0.000 2.167 134 A HA 0.157 4.477 4.320 0.000 0.000 0.214 134 A C 1.668 179.264 177.584 0.019 0.000 1.151 134 A CA 0.920 52.959 52.037 0.004 0.000 0.735 134 A CB -0.296 18.717 19.000 0.020 0.000 0.802 134 A HN 0.343 nan 8.150 nan 0.000 0.467 135 G N -0.491 108.334 108.800 0.041 0.000 2.182 135 G HA2 -0.198 3.762 3.960 0.000 0.000 0.248 135 G HA3 -0.198 3.762 3.960 0.000 0.000 0.248 135 G C 0.040 174.987 174.900 0.079 0.000 1.042 135 G CA 0.423 45.567 45.100 0.073 0.000 0.775 135 G HN 0.501 nan 8.290 nan 0.000 0.501 136 D N -0.870 119.581 120.400 0.086 0.000 2.433 136 D HA 0.107 4.747 4.640 0.000 0.000 0.211 136 D C 1.116 177.467 176.300 0.087 0.000 1.114 136 D CA -0.386 53.660 54.000 0.076 0.000 0.837 136 D CB 0.666 41.506 40.800 0.067 0.000 0.984 136 D HN 0.401 nan 8.370 nan 0.000 0.505 137 L N 2.291 123.575 121.223 0.102 0.000 2.500 137 L HA 0.312 4.652 4.340 0.000 0.000 0.272 137 L C 0.690 177.600 176.870 0.066 0.000 1.149 137 L CA 0.143 55.032 54.840 0.082 0.000 0.897 137 L CB 0.498 42.594 42.059 0.062 0.000 1.178 137 L HN -0.102 nan 8.230 nan 0.000 0.473 138 G N 3.885 112.740 108.800 0.092 0.000 2.547 138 G HA2 0.278 4.238 3.960 0.000 0.000 0.291 138 G HA3 0.278 4.238 3.960 0.000 0.000 0.291 138 G C -0.594 174.345 174.900 0.066 0.000 1.211 138 G CA -0.257 44.893 45.100 0.084 0.000 0.950 138 G HN 0.856 nan 8.290 nan 0.000 0.504 139 D N -1.128 119.278 120.400 0.010 0.000 2.371 139 D HA -0.084 4.556 4.640 0.000 0.000 0.231 139 D C -0.245 176.071 176.300 0.028 0.000 1.283 139 D CA 0.556 54.537 54.000 -0.031 0.000 0.884 139 D CB 0.439 41.176 40.800 -0.106 0.000 1.235 139 D HN 0.170 nan 8.370 nan 0.000 0.503 140 L N 0.134 121.336 121.223 -0.036 0.000 2.356 140 L HA 0.528 4.868 4.340 0.000 0.000 0.277 140 L C 0.468 177.288 176.870 -0.083 0.000 0.996 140 L CA -0.828 54.002 54.840 -0.017 0.000 0.822 140 L CB 1.669 43.693 42.059 -0.058 0.000 1.256 140 L HN 0.312 nan 8.230 nan 0.000 0.413 141 R N 3.404 123.890 120.500 -0.024 0.000 2.888 141 R HA 0.784 5.124 4.340 0.000 0.000 0.266 141 R C -1.384 174.858 176.300 -0.098 0.000 1.020 141 R CA -1.010 55.027 56.100 -0.106 0.000 0.963 141 R CB 2.409 32.679 30.300 -0.050 0.000 1.197 141 R HN 0.431 nan 8.270 nan 0.000 0.481 142 L N 2.202 123.343 121.223 -0.136 0.000 2.322 142 L HA 0.467 4.807 4.340 0.000 0.000 0.281 142 L C -0.317 176.492 176.870 -0.102 0.000 1.014 142 L CA -1.157 53.595 54.840 -0.147 0.000 0.815 142 L CB 1.588 43.536 42.059 -0.185 0.000 1.247 142 L HN 0.354 nan 8.230 nan 0.000 0.421 143 I N 2.351 122.828 120.570 -0.155 0.000 2.452 143 I HA 0.192 4.362 4.170 0.000 0.000 0.287 143 I C 0.399 176.483 176.117 -0.056 0.000 1.079 143 I CA 0.468 61.704 61.300 -0.107 0.000 1.387 143 I CB 0.642 38.494 38.000 -0.246 0.000 1.404 143 I HN 0.608 nan 8.210 nan 0.000 0.522 144 T N 6.554 121.136 114.554 0.047 0.000 2.908 144 T HA 0.591 4.941 4.350 0.000 0.000 0.290 144 T C -0.357 174.437 174.700 0.158 0.000 1.034 144 T CA -0.523 61.634 62.100 0.095 0.000 1.010 144 T CB 2.270 71.203 68.868 0.108 0.000 1.068 144 T HN 0.703 nan 8.240 nan 0.000 0.481 145 H N -0.721 118.384 119.070 0.059 0.000 3.008 145 H HA 0.637 5.193 4.556 0.000 0.000 0.354 145 H C -0.995 174.331 175.328 -0.003 0.000 1.252 145 H CA -0.855 55.218 56.048 0.043 0.000 1.117 145 H CB 1.206 31.017 29.762 0.082 0.000 1.857 145 H HN 0.710 nan 8.280 nan 0.000 0.547 146 T N -1.005 113.587 114.554 0.062 0.000 2.897 146 T HA 0.507 4.857 4.350 0.000 0.000 0.278 146 T C 0.017 174.770 174.700 0.089 0.000 0.981 146 T CA -0.783 61.310 62.100 -0.010 0.000 0.973 146 T CB 1.352 70.289 68.868 0.115 0.000 1.092 146 T HN 0.354 nan 8.240 nan 0.000 0.543 147 V N 2.564 122.480 119.914 0.003 0.000 2.271 147 V HA 0.277 4.397 4.120 0.000 0.000 0.259 147 V C -1.887 174.206 176.094 -0.001 0.000 1.030 147 V CA -1.510 60.742 62.300 -0.080 0.000 0.957 147 V CB 0.418 32.086 31.823 -0.258 0.000 1.186 147 V HN 0.714 nan 8.190 nan 0.000 0.471 148 P HA -0.168 nan 4.420 nan 0.000 0.218 148 P C 1.300 178.551 177.300 -0.082 0.000 1.146 148 P CA 1.207 64.227 63.100 -0.133 0.000 0.813 148 P CB 0.356 31.973 31.700 -0.138 0.000 0.778 149 D N -0.928 119.478 120.400 0.011 0.000 2.263 149 D HA -0.090 4.550 4.640 0.000 0.000 0.208 149 D C 1.755 178.074 176.300 0.032 0.000 0.971 149 D CA 0.956 54.983 54.000 0.045 0.000 0.867 149 D CB -0.445 40.446 40.800 0.151 0.000 0.929 149 D HN 0.031 nan 8.370 nan 0.000 0.492 150 A N -0.537 122.294 122.820 0.019 0.000 2.169 150 A HA 0.152 4.472 4.320 0.000 0.000 0.212 150 A C 0.684 178.282 177.584 0.023 0.000 1.153 150 A CA 0.143 52.198 52.037 0.030 0.000 0.756 150 A CB 0.412 19.430 19.000 0.031 0.000 0.813 150 A HN 0.072 nan 8.150 nan 0.000 0.471 151 V N 0.992 120.896 119.914 -0.017 0.000 2.275 151 V HA 0.196 4.316 4.120 0.000 0.000 0.272 151 V C -1.883 174.162 176.094 -0.081 0.000 1.028 151 V CA -1.067 61.215 62.300 -0.030 0.000 0.810 151 V CB 1.147 32.929 31.823 -0.068 0.000 1.043 151 V HN 0.177 nan 8.190 nan 0.000 0.453 152 P HA -0.109 nan 4.420 nan 0.000 0.215 152 P C 1.788 178.994 177.300 -0.157 0.000 1.157 152 P CA 1.261 64.313 63.100 -0.081 0.000 0.868 152 P CB 0.257 31.929 31.700 -0.046 0.000 0.788 153 S N -1.116 114.437 115.700 -0.246 0.000 2.440 153 S HA -0.047 4.423 4.470 0.000 0.000 0.238 153 S C 0.904 175.232 174.600 -0.453 0.000 1.010 153 S CA 0.641 58.542 58.200 -0.499 0.000 0.972 153 S CB -0.656 61.874 63.200 -1.117 0.000 0.774 153 S HN -0.052 nan 8.310 nan 0.000 0.501 154 V N 2.899 122.635 119.914 -0.297 0.000 2.364 154 V HA 0.185 4.305 4.120 0.000 0.000 0.272 154 V C -1.555 174.434 176.094 -0.175 0.000 1.036 154 V CA -1.601 60.561 62.300 -0.230 0.000 0.880 154 V CB 1.148 32.764 31.823 -0.346 0.000 0.991 154 V HN 0.107 nan 8.190 nan 0.000 0.460 155 P HA -0.149 nan 4.420 nan 0.000 0.216 155 P C 0.442 177.703 177.300 -0.065 0.000 1.153 155 P CA 1.059 64.112 63.100 -0.079 0.000 0.858 155 P CB 0.077 31.746 31.700 -0.052 0.000 0.789 156 K N 0.028 120.386 120.400 -0.071 0.000 2.319 156 K HA 0.105 4.425 4.320 0.000 0.000 0.265 156 K C 0.364 176.939 176.600 -0.041 0.000 1.000 156 K CA 0.221 56.482 56.287 -0.043 0.000 0.943 156 K CB 0.850 33.337 32.500 -0.020 0.000 0.950 156 K HN -0.038 nan 8.250 nan 0.000 0.485 157 K N 0.488 120.889 120.400 0.001 0.000 2.474 157 K HA 0.048 4.368 4.320 0.000 0.000 0.202 157 K C 0.022 176.662 176.600 0.067 0.000 1.248 157 K CA -0.178 56.130 56.287 0.036 0.000 0.946 157 K CB 0.613 33.135 32.500 0.037 0.000 1.102 157 K HN 0.482 nan 8.250 nan 0.000 0.541 158 K N 3.224 123.653 120.400 0.048 0.000 2.436 158 K HA 0.062 4.382 4.320 0.000 0.000 0.282 158 K C -2.632 174.019 176.600 0.086 0.000 1.044 158 K CA -1.367 54.953 56.287 0.055 0.000 1.028 158 K CB 0.419 32.943 32.500 0.039 0.000 0.919 158 K HN -0.201 nan 8.250 nan 0.000 0.474 159 P HA 0.102 nan 4.420 nan 0.000 0.277 159 P C -1.255 176.133 177.300 0.146 0.000 1.240 159 P CA -0.277 62.920 63.100 0.162 0.000 0.798 159 P CB 0.677 32.490 31.700 0.187 0.000 0.979 160 D N 1.078 121.589 120.400 0.185 0.000 2.198 160 D HA 0.256 4.896 4.640 0.000 0.000 0.245 160 D C -0.428 175.955 176.300 0.139 0.000 1.079 160 D CA -0.011 54.069 54.000 0.134 0.000 0.854 160 D CB 1.164 42.032 40.800 0.113 0.000 1.148 160 D HN -0.023 nan 8.370 nan 0.000 0.456 161 V N 4.186 124.169 119.914 0.115 0.000 2.459 161 V HA 0.550 4.670 4.120 0.000 0.000 0.295 161 V C 0.344 176.500 176.094 0.104 0.000 1.029 161 V CA -0.619 61.761 62.300 0.134 0.000 0.874 161 V CB 1.478 33.379 31.823 0.131 0.000 0.985 161 V HN 0.511 nan 8.190 nan 0.000 0.438 162 M N 2.576 122.244 119.600 0.113 0.000 2.520 162 M HA 0.666 5.146 4.480 0.000 0.000 0.283 162 M C -1.254 175.135 176.300 0.147 0.000 1.237 162 M CA -0.620 54.752 55.300 0.121 0.000 0.885 162 M CB 2.386 35.048 32.600 0.103 0.000 1.727 162 M HN 0.650 nan 8.290 nan 0.000 0.468 163 E N 1.377 121.688 120.200 0.184 0.000 2.197 163 E HA 0.558 4.908 4.350 0.000 0.000 0.281 163 E C -1.270 175.478 176.600 0.247 0.000 0.995 163 E CA -0.185 56.321 56.400 0.177 0.000 0.808 163 E CB 1.372 31.190 29.700 0.196 0.000 1.093 163 E HN 0.742 nan 8.360 nan 0.000 0.394 164 T N 4.354 118.953 114.554 0.074 0.000 2.812 164 T HA 0.276 4.626 4.350 0.000 0.000 0.282 164 T C -0.150 174.231 174.700 -0.532 0.000 0.990 164 T CA -0.680 61.355 62.100 -0.108 0.000 0.960 164 T CB 1.214 70.133 68.868 0.086 0.000 0.948 164 T HN 0.489 nan 8.240 nan 0.000 0.438 165 R N 2.057 121.741 120.500 -1.360 0.000 2.784 165 R HA 0.396 4.736 4.340 0.000 0.000 0.266 165 R C -1.011 174.929 176.300 -0.600 0.000 1.044 165 R CA -0.119 55.332 56.100 -1.083 0.000 1.151 165 R CB 0.282 29.518 30.300 -1.774 0.000 1.037 165 R HN 0.415 nan 8.270 nan 0.000 0.478 166 V N 3.071 122.759 119.914 -0.377 0.000 2.376 166 V HA 0.456 4.576 4.120 0.000 0.000 0.287 166 V C 0.314 176.307 176.094 -0.169 0.000 1.015 166 V CA -0.544 61.624 62.300 -0.221 0.000 0.834 166 V CB 1.456 33.186 31.823 -0.155 0.000 1.001 166 V HN 0.940 nan 8.190 nan 0.000 0.428 167 G N 2.422 111.142 108.800 -0.133 0.000 2.379 167 G HA2 0.808 4.768 3.960 0.000 0.000 0.327 167 G HA3 0.808 4.768 3.960 0.000 0.000 0.327 167 G C -0.144 174.715 174.900 -0.068 0.000 1.145 167 G CA -0.047 44.997 45.100 -0.093 0.000 0.905 167 G HN 1.116 nan 8.290 nan 0.000 0.466 168 G N -0.257 108.506 108.800 -0.061 0.000 2.554 168 G HA2 0.631 4.591 3.960 0.000 0.000 0.306 168 G HA3 0.631 4.591 3.960 0.000 0.000 0.306 168 G C 0.677 175.542 174.900 -0.059 0.000 1.320 168 G CA 0.432 45.492 45.100 -0.066 0.000 0.800 168 G HN 1.035 nan 8.290 nan 0.000 0.481 169 G N 0.266 109.027 108.800 -0.065 0.000 2.470 169 G HA2 0.271 4.231 3.960 0.000 0.000 0.173 169 G HA3 0.271 4.231 3.960 0.000 0.000 0.173 169 G C 1.274 176.152 174.900 -0.036 0.000 1.515 169 G CA 1.932 47.002 45.100 -0.049 0.000 0.889 169 G HN 1.821 nan 8.290 nan 0.000 0.467 170 S N -0.608 115.076 115.700 -0.028 0.000 2.645 170 S HA 0.301 4.771 4.470 0.000 0.000 0.266 170 S C 1.587 176.164 174.600 -0.038 0.000 1.258 170 S CA 0.120 58.310 58.200 -0.016 0.000 0.990 170 S CB 1.571 64.775 63.200 0.008 0.000 0.967 170 S HN 1.114 nan 8.310 nan 0.000 0.556 171 V N -0.491 119.388 119.914 -0.058 0.000 2.358 171 V HA -0.085 4.035 4.120 0.000 0.000 0.246 171 V C 2.261 178.250 176.094 -0.176 0.000 1.047 171 V CA 1.858 64.066 62.300 -0.154 0.000 1.035 171 V CB -1.895 29.767 31.823 -0.269 0.000 0.658 171 V HN 0.827 nan 8.190 nan 0.000 0.452 172 S N 0.433 116.083 115.700 -0.082 0.000 2.356 172 S HA -0.213 4.257 4.470 0.000 0.000 0.223 172 S C 1.833 176.433 174.600 0.001 0.000 1.032 172 S CA 1.812 60.018 58.200 0.011 0.000 1.005 172 S CB -0.607 62.681 63.200 0.147 0.000 0.867 172 S HN 0.694 nan 8.310 nan 0.000 0.449 173 D N 1.345 121.745 120.400 -0.000 0.000 2.097 173 D HA -0.140 4.500 4.640 0.000 0.000 0.195 173 D C 2.261 178.565 176.300 0.006 0.000 0.989 173 D CA 1.255 55.254 54.000 -0.003 0.000 0.827 173 D CB -0.146 40.643 40.800 -0.019 0.000 0.966 173 D HN 0.505 nan 8.370 nan 0.000 0.456 174 R N 1.051 121.546 120.500 -0.010 0.000 2.148 174 R HA 0.012 4.352 4.340 0.000 0.000 0.223 174 R C 2.524 178.831 176.300 0.012 0.000 1.088 174 R CA 0.462 56.578 56.100 0.026 0.000 0.985 174 R CB -0.735 29.559 30.300 -0.010 0.000 0.880 174 R HN 0.185 nan 8.270 nan 0.000 0.451 175 L N 1.303 122.505 121.223 -0.035 0.000 2.017 175 L HA -0.166 4.174 4.340 0.000 0.000 0.208 175 L C 1.388 178.244 176.870 -0.022 0.000 1.073 175 L CA 1.802 56.612 54.840 -0.050 0.000 0.745 175 L CB -0.301 41.713 42.059 -0.075 0.000 0.894 175 L HN 0.205 nan 8.230 nan 0.000 0.432 176 D N -1.085 119.318 120.400 0.005 0.000 2.117 176 D HA -0.259 4.381 4.640 0.000 0.000 0.197 176 D C 1.952 178.271 176.300 0.031 0.000 0.987 176 D CA 1.579 55.589 54.000 0.017 0.000 0.829 176 D CB -0.279 40.537 40.800 0.027 0.000 0.961 176 D HN 0.515 nan 8.370 nan 0.000 0.460 177 H N 1.165 120.203 119.070 -0.053 0.000 2.387 177 H HA -0.054 4.502 4.556 0.000 0.000 0.299 177 H C 1.799 177.083 175.328 -0.074 0.000 1.099 177 H CA 1.892 57.903 56.048 -0.062 0.000 1.315 177 H CB -0.188 29.532 29.762 -0.070 0.000 1.380 177 H HN 0.073 nan 8.280 nan 0.000 0.513 178 A N 0.662 123.374 122.820 -0.179 0.000 1.841 178 A HA -0.091 4.229 4.320 0.000 0.000 0.214 178 A C 2.647 180.113 177.584 -0.196 0.000 1.195 178 A CA 1.511 53.403 52.037 -0.243 0.000 0.611 178 A CB -1.048 17.861 19.000 -0.150 0.000 0.835 178 A HN 0.449 nan 8.150 nan 0.000 0.443 179 L N -0.203 120.951 121.223 -0.115 0.000 2.051 179 L HA -0.279 4.061 4.340 0.000 0.000 0.214 179 L C 2.264 179.083 176.870 -0.086 0.000 1.076 179 L CA 1.722 56.514 54.840 -0.080 0.000 0.758 179 L CB -0.923 41.112 42.059 -0.040 0.000 0.890 179 L HN 0.394 nan 8.230 nan 0.000 0.433 180 D N 0.322 120.669 120.400 -0.089 0.000 2.092 180 D HA -0.194 4.446 4.640 0.000 0.000 0.193 180 D C 2.267 178.504 176.300 -0.105 0.000 0.994 180 D CA 1.538 55.495 54.000 -0.072 0.000 0.828 180 D CB -0.172 40.607 40.800 -0.034 0.000 0.963 180 D HN 0.368 nan 8.370 nan 0.000 0.450 181 I N 0.733 121.187 120.570 -0.194 0.000 2.127 181 I HA -0.242 3.928 4.170 0.000 0.000 0.241 181 I C 2.581 178.618 176.117 -0.133 0.000 1.075 181 I CA 0.699 61.883 61.300 -0.193 0.000 1.334 181 I CB -0.397 37.408 38.000 -0.325 0.000 1.040 181 I HN -0.112 nan 8.210 nan 0.000 0.405 182 V N 0.846 120.675 119.914 -0.143 0.000 2.220 182 V HA -0.269 3.851 4.120 0.000 0.000 0.246 182 V C 2.555 178.611 176.094 -0.062 0.000 1.049 182 V CA 1.910 64.146 62.300 -0.106 0.000 1.003 182 V CB -0.744 31.008 31.823 -0.118 0.000 0.634 182 V HN 0.402 nan 8.190 nan 0.000 0.444 183 E N 0.305 120.474 120.200 -0.050 0.000 2.108 183 E HA -0.269 4.081 4.350 0.000 0.000 0.203 183 E C 1.856 178.438 176.600 -0.030 0.000 1.022 183 E CA 1.841 58.224 56.400 -0.029 0.000 0.823 183 E CB -0.763 28.923 29.700 -0.023 0.000 0.744 183 E HN 0.669 nan 8.360 nan 0.000 0.456 184 D N -0.701 119.681 120.400 -0.030 0.000 2.212 184 D HA -0.163 4.477 4.640 0.000 0.000 0.197 184 D C 1.645 177.934 176.300 -0.018 0.000 1.004 184 D CA 2.189 56.178 54.000 -0.019 0.000 0.864 184 D CB -0.225 40.568 40.800 -0.013 0.000 1.027 184 D HN 0.443 nan 8.370 nan 0.000 0.455 185 G N -2.968 105.826 108.800 -0.009 0.000 3.988 185 G HA2 0.316 4.276 3.960 0.000 0.000 0.195 185 G HA3 0.316 4.276 3.960 0.000 0.000 0.195 185 G C 0.979 175.899 174.900 0.033 0.000 1.060 185 G CA 0.699 45.801 45.100 0.004 0.000 0.847 185 G HN 0.609 nan 8.290 nan 0.000 0.515 186 G N 0.466 109.276 108.800 0.018 0.000 2.212 186 G HA2 -0.316 3.644 3.960 0.000 0.000 0.266 186 G HA3 -0.316 3.644 3.960 0.000 0.000 0.266 186 G C 0.261 175.260 174.900 0.165 0.000 0.978 186 G CA 0.862 45.982 45.100 0.033 0.000 0.632 186 G HN 0.948 nan 8.290 nan 0.000 0.537 187 E N 1.969 122.248 120.200 0.133 0.000 2.498 187 E HA 0.289 4.639 4.350 0.000 0.000 0.252 187 E C 0.675 177.410 176.600 0.224 0.000 1.025 187 E CA 0.092 56.582 56.400 0.151 0.000 0.938 187 E CB 0.043 29.789 29.700 0.076 0.000 0.947 187 E HN 0.692 nan 8.360 nan 0.000 0.478 188 H N 1.609 120.718 119.070 0.066 0.000 2.985 188 H HA 0.795 5.352 4.556 0.000 0.000 0.360 188 H C -1.476 173.935 175.328 0.137 0.000 1.221 188 H CA -1.001 55.094 56.048 0.077 0.000 1.121 188 H CB 1.107 30.917 29.762 0.080 0.000 1.854 188 H HN 0.424 nan 8.280 nan 0.000 0.551 189 A N 1.061 123.857 122.820 -0.039 0.000 2.485 189 A HA 0.445 4.765 4.320 0.000 0.000 0.292 189 A C 1.127 178.247 177.584 -0.774 0.000 1.147 189 A CA -0.487 51.364 52.037 -0.310 0.000 0.750 189 A CB 1.771 20.673 19.000 -0.163 0.000 1.331 189 A HN 0.782 nan 8.150 nan 0.000 0.419 190 M N 0.891 119.810 119.600 -1.136 0.000 2.144 190 M HA -0.191 4.289 4.480 0.000 0.000 0.260 190 M C 1.396 177.456 176.300 -0.399 0.000 1.067 190 M CA 2.218 56.937 55.300 -0.968 0.000 1.095 190 M CB -0.488 31.738 32.600 -0.625 0.000 1.365 190 M HN 0.792 nan 8.290 nan 0.000 0.406 191 N N 0.785 119.307 118.700 -0.298 0.000 2.061 191 N HA -0.189 4.551 4.740 0.000 0.000 0.193 191 N C 1.190 176.612 175.510 -0.146 0.000 1.030 191 N CA 1.923 54.866 53.050 -0.178 0.000 0.856 191 N CB -0.801 37.601 38.487 -0.143 0.000 1.023 191 N HN 0.497 nan 8.380 nan 0.000 0.424 192 D N 0.286 120.597 120.400 -0.148 0.000 2.309 192 D HA -0.059 4.581 4.640 0.000 0.000 0.212 192 D C 1.819 178.043 176.300 -0.126 0.000 0.968 192 D CA 0.668 54.610 54.000 -0.097 0.000 0.882 192 D CB 0.141 40.920 40.800 -0.035 0.000 0.918 192 D HN 0.435 nan 8.370 nan 0.000 0.503 193 I N -1.822 118.635 120.570 -0.188 0.000 3.812 193 I HA 0.050 4.220 4.170 0.000 0.000 0.292 193 I C 0.191 175.981 176.117 -0.545 0.000 1.206 193 I CA 0.093 61.187 61.300 -0.345 0.000 1.370 193 I CB 0.479 38.273 38.000 -0.342 0.000 1.328 193 I HN -0.242 nan 8.210 nan 0.000 0.453 194 F N 0.689 120.541 119.950 -0.162 0.000 2.523 194 F HA 0.604 5.131 4.527 0.000 0.000 0.329 194 F C 0.210 175.918 175.800 -0.153 0.000 1.061 194 F CA -0.817 57.094 58.000 -0.147 0.000 0.967 194 F CB 1.264 40.151 39.000 -0.188 0.000 1.218 194 F HN -0.213 nan 8.300 nan 0.000 0.480 195 R N 1.293 121.834 120.500 0.068 0.000 2.621 195 R HA 0.793 5.133 4.340 0.000 0.000 0.292 195 R C -1.222 175.066 176.300 -0.021 0.000 0.969 195 R CA -0.689 55.405 56.100 -0.011 0.000 0.887 195 R CB 1.535 31.816 30.300 -0.031 0.000 1.180 195 R HN 0.814 nan 8.270 nan 0.000 0.450 196 A N 2.288 125.075 122.820 -0.056 0.000 2.567 196 A HA 0.399 4.719 4.320 0.000 0.000 0.240 196 A C 1.268 178.805 177.584 -0.078 0.000 1.053 196 A CA 1.105 53.098 52.037 -0.073 0.000 0.755 196 A CB -0.620 18.338 19.000 -0.070 0.000 0.978 196 A HN 1.520 nan 8.150 nan 0.000 0.507 197 G N 1.696 110.426 108.800 -0.117 0.000 2.238 197 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 197 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 197 G C 0.097 174.843 174.900 -0.257 0.000 0.996 197 G CA 0.283 45.285 45.100 -0.163 0.000 0.632 197 G HN 0.843 nan 8.290 nan 0.000 0.503 198 E N -0.428 119.673 120.200 -0.165 0.000 2.371 198 E HA 0.533 4.883 4.350 0.000 0.000 0.257 198 E C -0.683 175.782 176.600 -0.225 0.000 1.134 198 E CA -0.533 55.794 56.400 -0.121 0.000 0.919 198 E CB 0.672 30.409 29.700 0.061 0.000 1.025 198 E HN 0.353 nan 8.360 nan 0.000 0.438 199 Y N 0.031 120.390 120.300 0.098 0.000 2.330 199 Y HA 0.496 5.046 4.550 0.000 0.000 0.336 199 Y C 0.223 176.209 175.900 0.143 0.000 1.036 199 Y CA -0.606 57.551 58.100 0.094 0.000 1.125 199 Y CB 1.669 40.170 38.460 0.068 0.000 1.194 199 Y HN 0.467 nan 8.280 nan 0.000 0.469 200 A N 2.205 125.187 122.820 0.270 0.000 2.423 200 A HA 0.665 4.985 4.320 0.000 0.000 0.304 200 A C -1.486 176.220 177.584 0.203 0.000 1.104 200 A CA -0.927 51.262 52.037 0.253 0.000 0.757 200 A CB 1.144 20.222 19.000 0.130 0.000 1.313 200 A HN 0.631 nan 8.150 nan 0.000 0.423 201 D N 0.925 121.430 120.400 0.174 0.000 2.256 201 D HA 0.480 5.120 4.640 0.000 0.000 0.240 201 D C -0.828 175.573 176.300 0.167 0.000 1.062 201 D CA 0.054 54.135 54.000 0.135 0.000 0.832 201 D CB 1.810 42.660 40.800 0.084 0.000 1.135 201 D HN 0.151 nan 8.370 nan 0.000 0.484 202 V N 1.693 121.659 119.914 0.087 0.000 2.384 202 V HA 0.655 4.775 4.120 0.000 0.000 0.287 202 V C 0.354 176.423 176.094 -0.042 0.000 1.020 202 V CA -0.759 61.512 62.300 -0.049 0.000 0.850 202 V CB 1.300 33.005 31.823 -0.198 0.000 0.987 202 V HN 0.668 nan 8.190 nan 0.000 0.436 203 A N 3.596 126.351 122.820 -0.109 0.000 2.294 203 A HA 1.036 5.356 4.320 0.000 0.000 0.330 203 A C 0.278 177.684 177.584 -0.298 0.000 1.133 203 A CA -0.003 51.886 52.037 -0.247 0.000 0.836 203 A CB 1.651 20.291 19.000 -0.600 0.000 1.190 203 A HN 1.443 nan 8.150 nan 0.000 0.492 204 G N -1.234 107.415 108.800 -0.252 0.000 2.411 204 G HA2 0.501 4.461 3.960 0.000 0.000 0.295 204 G HA3 0.501 4.461 3.960 0.000 0.000 0.295 204 G C -1.696 173.080 174.900 -0.207 0.000 1.542 204 G CA -0.473 44.485 45.100 -0.237 0.000 0.814 204 G HN 1.010 nan 8.290 nan 0.000 0.557 205 V N 2.237 122.011 119.914 -0.233 0.000 2.368 205 V HA 0.441 4.561 4.120 0.000 0.000 0.266 205 V C 1.322 177.287 176.094 -0.215 0.000 1.045 205 V CA 0.103 62.227 62.300 -0.292 0.000 0.899 205 V CB 0.597 32.120 31.823 -0.500 0.000 1.006 205 V HN 1.137 nan 8.190 nan 0.000 0.470 206 T N 3.288 117.749 114.554 -0.155 0.000 2.791 206 T HA 0.120 4.470 4.350 0.000 0.000 0.323 206 T C 0.179 174.848 174.700 -0.051 0.000 1.082 206 T CA -0.487 61.558 62.100 -0.091 0.000 1.084 206 T CB 0.211 69.044 68.868 -0.059 0.000 0.992 206 T HN 0.591 nan 8.240 nan 0.000 0.547 207 K N 1.114 121.499 120.400 -0.025 0.000 2.451 207 K HA 0.346 4.666 4.320 0.000 0.000 0.280 207 K C 0.952 177.560 176.600 0.014 0.000 1.020 207 K CA -0.105 56.188 56.287 0.010 0.000 1.008 207 K CB 0.213 32.709 32.500 -0.006 0.000 0.917 207 K HN 0.797 nan 8.250 nan 0.000 0.478 208 G N 1.920 110.752 108.800 0.053 0.000 2.467 208 G HA2 0.108 4.068 3.960 0.000 0.000 0.257 208 G HA3 0.108 4.068 3.960 0.000 0.000 0.257 208 G C -0.069 174.810 174.900 -0.036 0.000 1.227 208 G CA -0.469 44.634 45.100 0.006 0.000 0.835 208 G HN 0.635 nan 8.290 nan 0.000 0.556 209 K N 1.006 121.373 120.400 -0.054 0.000 2.533 209 K HA 0.323 4.643 4.320 0.000 0.000 0.202 209 K C 1.241 177.815 176.600 -0.044 0.000 1.096 209 K CA 0.133 56.395 56.287 -0.043 0.000 1.056 209 K CB 1.033 33.511 32.500 -0.037 0.000 0.890 209 K HN 0.971 nan 8.250 nan 0.000 0.552 210 G N 1.973 110.737 108.800 -0.060 0.000 2.564 210 G HA2 -0.363 3.597 3.960 0.000 0.000 0.273 210 G HA3 -0.363 3.597 3.960 0.000 0.000 0.273 210 G C 0.025 174.908 174.900 -0.028 0.000 1.242 210 G CA 0.192 45.261 45.100 -0.052 0.000 0.951 210 G HN 0.298 nan 8.290 nan 0.000 0.564 211 T N -1.115 113.431 114.554 -0.014 0.000 2.856 211 T HA 0.669 5.019 4.350 0.000 0.000 0.292 211 T C -0.229 174.477 174.700 0.009 0.000 0.980 211 T CA -0.068 62.036 62.100 0.007 0.000 1.091 211 T CB 1.901 70.777 68.868 0.013 0.000 0.936 211 T HN 0.750 nan 8.240 nan 0.000 0.503 212 Q N 1.194 121.007 119.800 0.022 0.000 2.456 212 Q HA 0.602 4.942 4.340 0.000 0.000 0.283 212 Q C 0.216 176.248 176.000 0.053 0.000 1.084 212 Q CA -0.743 55.074 55.803 0.023 0.000 0.801 212 Q CB 2.245 30.985 28.738 0.002 0.000 1.434 212 Q HN 1.001 nan 8.270 nan 0.000 0.419 213 G N 0.637 109.472 108.800 0.058 0.000 2.580 213 G HA2 0.363 4.323 3.960 0.000 0.000 0.278 213 G HA3 0.363 4.323 3.960 0.000 0.000 0.278 213 G C -1.816 173.167 174.900 0.137 0.000 1.212 213 G CA -1.083 44.071 45.100 0.090 0.000 0.939 213 G HN 0.319 nan 8.290 nan 0.000 0.513 214 P HA -0.118 nan 4.420 nan 0.000 0.216 214 P C 2.096 179.528 177.300 0.221 0.000 1.150 214 P CA 0.576 63.849 63.100 0.288 0.000 0.843 214 P CB 0.084 31.897 31.700 0.187 0.000 0.787 215 V N 0.487 120.480 119.914 0.133 0.000 2.255 215 V HA -0.286 3.834 4.120 0.000 0.000 0.247 215 V C 2.533 178.673 176.094 0.076 0.000 1.051 215 V CA 2.186 64.545 62.300 0.097 0.000 1.018 215 V CB -0.996 30.868 31.823 0.070 0.000 0.641 215 V HN 0.173 nan 8.190 nan 0.000 0.445 216 K N -0.239 120.192 120.400 0.053 0.000 2.076 216 K HA -0.122 4.198 4.320 0.000 0.000 0.204 216 K C 2.433 179.014 176.600 -0.031 0.000 1.051 216 K CA 1.081 57.376 56.287 0.012 0.000 0.949 216 K CB -0.099 32.402 32.500 0.003 0.000 0.726 216 K HN 0.242 nan 8.250 nan 0.000 0.443 217 R N -0.940 119.537 120.500 -0.039 0.000 2.092 217 R HA -0.110 4.230 4.340 0.000 0.000 0.231 217 R C 0.844 176.878 176.300 -0.443 0.000 1.119 217 R CA 1.746 57.706 56.100 -0.233 0.000 0.970 217 R CB 0.029 30.205 30.300 -0.207 0.000 0.864 217 R HN 0.309 nan 8.270 nan 0.000 0.440 218 W N -1.740 119.562 121.300 0.003 0.000 2.725 218 W HA 0.360 5.020 4.660 0.000 0.000 0.336 218 W C 0.807 177.324 176.519 -0.003 0.000 1.012 218 W CA 0.278 57.622 57.345 -0.002 0.000 1.566 218 W CB 0.926 30.389 29.460 0.005 0.000 1.068 218 W HN 0.254 nan 8.180 nan 0.000 0.546 219 G N 1.524 110.426 108.800 0.170 0.000 2.137 219 G HA2 -0.240 3.720 3.960 0.000 0.000 0.237 219 G HA3 -0.240 3.720 3.960 0.000 0.000 0.237 219 G C 0.145 175.112 174.900 0.111 0.000 1.002 219 G CA 0.032 45.198 45.100 0.110 0.000 0.702 219 G HN 0.426 nan 8.290 nan 0.000 0.515 220 V N -2.226 117.766 119.914 0.130 0.000 3.051 220 V HA 0.643 4.763 4.120 0.000 0.000 0.306 220 V C 0.785 176.918 176.094 0.065 0.000 1.083 220 V CA -0.499 61.853 62.300 0.086 0.000 1.104 220 V CB 0.950 32.820 31.823 0.078 0.000 1.027 220 V HN 0.485 nan 8.190 nan 0.000 0.483 221 Q N 1.531 121.359 119.800 0.047 0.000 2.471 221 Q HA 0.361 4.701 4.340 0.000 0.000 0.223 221 Q C -0.391 175.639 176.000 0.049 0.000 1.045 221 Q CA -0.428 55.401 55.803 0.043 0.000 0.956 221 Q CB 0.657 29.415 28.738 0.033 0.000 1.249 221 Q HN 0.716 nan 8.270 nan 0.000 0.549 222 K N 0.822 121.253 120.400 0.051 0.000 2.106 222 K HA 0.338 4.658 4.320 0.000 0.000 0.246 222 K C -0.171 176.469 176.600 0.067 0.000 0.987 222 K CA -0.894 55.430 56.287 0.061 0.000 0.904 222 K CB 0.775 33.310 32.500 0.058 0.000 1.071 222 K HN 0.323 nan 8.250 nan 0.000 0.453 223 R N 1.740 122.293 120.500 0.088 0.000 2.623 223 R HA 0.086 4.426 4.340 0.000 0.000 0.271 223 R C 0.028 176.400 176.300 0.120 0.000 1.043 223 R CA 0.180 56.345 56.100 0.109 0.000 1.083 223 R CB 0.229 30.626 30.300 0.162 0.000 0.974 223 R HN 0.351 nan 8.270 nan 0.000 0.436 224 K N 0.884 121.375 120.400 0.152 0.000 2.208 224 K HA 0.382 4.702 4.320 0.000 0.000 0.247 224 K C 0.817 177.497 176.600 0.133 0.000 0.953 224 K CA -0.061 56.306 56.287 0.133 0.000 0.837 224 K CB 1.758 34.327 32.500 0.114 0.000 1.131 224 K HN 0.761 nan 8.250 nan 0.000 0.431 225 G N 2.426 111.261 108.800 0.059 0.000 2.634 225 G HA2 -0.437 3.523 3.960 0.000 0.000 0.309 225 G HA3 -0.437 3.523 3.960 0.000 0.000 0.309 225 G C 1.050 175.921 174.900 -0.049 0.000 1.265 225 G CA 1.023 46.122 45.100 -0.002 0.000 0.998 225 G HN 0.693 nan 8.290 nan 0.000 0.551 226 K N -0.293 120.009 120.400 -0.164 0.000 2.152 226 K HA -0.187 4.133 4.320 0.000 0.000 0.206 226 K C 2.306 178.810 176.600 -0.159 0.000 1.048 226 K CA 1.982 58.157 56.287 -0.187 0.000 0.933 226 K CB -0.301 32.044 32.500 -0.258 0.000 0.721 226 K HN 0.667 nan 8.250 nan 0.000 0.447 227 H N -0.386 118.706 119.070 0.036 0.000 2.422 227 H HA -0.087 4.469 4.556 0.000 0.000 0.298 227 H C 1.857 177.242 175.328 0.095 0.000 1.098 227 H CA 1.321 57.398 56.048 0.048 0.000 1.315 227 H CB -0.198 29.576 29.762 0.019 0.000 1.382 227 H HN 0.356 nan 8.280 nan 0.000 0.523 228 A N 1.005 123.924 122.820 0.166 0.000 2.168 228 A HA -0.079 4.241 4.320 0.000 0.000 0.215 228 A C 2.224 179.877 177.584 0.115 0.000 1.152 228 A CA 0.717 52.837 52.037 0.139 0.000 0.716 228 A CB -0.169 18.887 19.000 0.094 0.000 0.794 228 A HN 0.293 nan 8.150 nan 0.000 0.465 229 R N -1.222 119.339 120.500 0.102 0.000 2.365 229 R HA 0.089 4.429 4.340 0.000 0.000 0.223 229 R C 1.115 177.482 176.300 0.112 0.000 0.899 229 R CA -0.021 56.127 56.100 0.080 0.000 1.059 229 R CB 0.189 30.515 30.300 0.043 0.000 1.086 229 R HN 0.367 nan 8.270 nan 0.000 0.522 230 Q N -0.376 119.542 119.800 0.196 0.000 2.378 230 Q HA 0.080 4.420 4.340 0.000 0.000 0.205 230 Q C 1.217 177.427 176.000 0.350 0.000 0.954 230 Q CA 1.279 57.256 55.803 0.289 0.000 0.901 230 Q CB 0.764 29.711 28.738 0.350 0.000 0.981 230 Q HN 0.540 nan 8.270 nan 0.000 0.483 231 G N -1.837 107.096 108.800 0.221 0.000 2.425 231 G HA2 -0.108 3.852 3.960 0.000 0.000 0.177 231 G HA3 -0.108 3.852 3.960 0.000 0.000 0.177 231 G C -0.599 174.065 174.900 -0.394 0.000 0.999 231 G CA -0.693 44.273 45.100 -0.223 0.000 0.723 231 G HN 0.116 nan 8.290 nan 0.000 0.491 232 W N 0.463 121.779 121.300 0.027 0.000 2.538 232 W HA 0.665 5.325 4.660 0.000 0.000 0.322 232 W C 0.533 177.072 176.519 0.033 0.000 1.028 232 W CA -0.741 56.620 57.345 0.026 0.000 1.228 232 W CB 1.380 30.854 29.460 0.024 0.000 1.356 232 W HN 0.041 nan 8.180 nan 0.000 0.452 233 R N 0.762 121.373 120.500 0.184 0.000 2.320 233 R HA 0.155 4.495 4.340 0.000 0.000 0.193 233 R C 0.909 177.275 176.300 0.111 0.000 0.885 233 R CA 0.350 56.526 56.100 0.126 0.000 1.085 233 R CB 0.639 30.980 30.300 0.069 0.000 1.253 233 R HN 0.257 nan 8.270 nan 0.000 0.636 234 R N 0.979 121.540 120.500 0.101 0.000 2.776 234 R HA 0.317 4.657 4.340 0.000 0.000 0.391 234 R C -0.709 175.651 176.300 0.100 0.000 1.116 234 R CA -0.178 55.974 56.100 0.088 0.000 1.056 234 R CB 1.086 31.424 30.300 0.064 0.000 1.369 234 R HN -0.147 nan 8.270 nan 0.000 0.590 235 R N 1.217 121.798 120.500 0.135 0.000 2.599 235 R HA 0.432 4.772 4.340 0.000 0.000 0.295 235 R C 0.363 176.724 176.300 0.101 0.000 0.963 235 R CA -0.846 55.338 56.100 0.140 0.000 0.883 235 R CB 1.991 32.432 30.300 0.235 0.000 1.171 235 R HN 0.151 nan 8.270 nan 0.000 0.450 236 I N -0.916 119.689 120.570 0.059 0.000 3.060 236 I HA 0.199 4.369 4.170 0.000 0.000 0.285 236 I C 1.285 177.391 176.117 -0.018 0.000 1.190 236 I CA 0.002 61.309 61.300 0.013 0.000 1.363 236 I CB 0.640 38.634 38.000 -0.009 0.000 1.396 236 I HN 0.703 nan 8.210 nan 0.000 0.607 237 G N 3.282 112.048 108.800 -0.057 0.000 2.459 237 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 237 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 237 G C 0.495 175.337 174.900 -0.096 0.000 1.183 237 G CA 1.017 46.055 45.100 -0.103 0.000 0.776 237 G HN 0.997 nan 8.290 nan 0.000 0.552 238 N N -1.641 117.018 118.700 -0.069 0.000 2.823 238 N HA 0.197 4.937 4.740 0.000 0.000 0.251 238 N C -0.142 175.337 175.510 -0.051 0.000 1.392 238 N CA -0.730 52.283 53.050 -0.062 0.000 0.864 238 N CB 0.989 39.436 38.487 -0.066 0.000 1.481 238 N HN -0.019 nan 8.380 nan 0.000 0.508 239 L N -0.028 121.168 121.223 -0.046 0.000 2.612 239 L HA 0.362 4.702 4.340 0.000 0.000 0.230 239 L C 1.025 177.869 176.870 -0.043 0.000 1.140 239 L CA 0.430 55.243 54.840 -0.045 0.000 0.896 239 L CB -0.779 41.258 42.059 -0.036 0.000 1.065 239 L HN 0.952 nan 8.230 nan 0.000 0.447 240 G N -0.130 108.648 108.800 -0.038 0.000 2.361 240 G HA2 0.017 3.977 3.960 0.000 0.000 0.331 240 G HA3 0.017 3.977 3.960 0.000 0.000 0.331 240 G C -3.022 171.878 174.900 -0.001 0.000 1.324 240 G CA -0.950 44.137 45.100 -0.023 0.000 0.984 240 G HN -0.140 nan 8.290 nan 0.000 0.586 241 P HA 0.153 nan 4.420 nan 0.000 0.275 241 P C 0.531 177.914 177.300 0.139 0.000 1.266 241 P CA -0.437 62.708 63.100 0.075 0.000 0.793 241 P CB 0.880 32.619 31.700 0.066 0.000 1.074 242 W N 0.928 122.214 121.300 -0.024 0.000 2.333 242 W HA -0.053 4.607 4.660 0.000 0.000 0.316 242 W C -0.030 176.478 176.519 -0.017 0.000 1.215 242 W CA 1.365 58.698 57.345 -0.020 0.000 1.278 242 W CB -0.536 28.914 29.460 -0.018 0.000 1.154 242 W HN 0.298 nan 8.180 nan 0.000 0.486 243 N N 0.712 119.589 118.700 0.295 0.000 2.284 243 N HA 0.210 4.950 4.740 0.000 0.000 0.300 243 N C -2.531 173.026 175.510 0.080 0.000 1.047 243 N CA -1.181 51.960 53.050 0.152 0.000 0.821 243 N CB 1.959 40.482 38.487 0.061 0.000 1.337 243 N HN -0.188 nan 8.380 nan 0.000 0.482 244 P HA 0.062 nan 4.420 nan 0.000 0.267 244 P C -0.279 177.068 177.300 0.077 0.000 1.205 244 P CA -0.189 62.946 63.100 0.058 0.000 0.765 244 P CB 0.359 32.077 31.700 0.030 0.000 0.828 245 S N 4.352 120.110 115.700 0.097 0.000 4.175 245 S HA 0.268 4.738 4.470 0.000 0.000 0.193 245 S C 0.519 175.143 174.600 0.040 0.000 1.373 245 S CA -0.685 57.569 58.200 0.089 0.000 0.908 245 S CB -0.851 62.424 63.200 0.125 0.000 1.547 245 S HN 0.662 nan 8.310 nan 0.000 0.440 246 R N -1.433 119.081 120.500 0.024 0.000 2.709 246 R HA 0.481 4.821 4.340 0.000 0.000 0.270 246 R C -2.102 174.198 176.300 -0.001 0.000 1.038 246 R CA -1.070 55.035 56.100 0.009 0.000 0.872 246 R CB 0.543 30.850 30.300 0.011 0.000 1.259 246 R HN 0.076 nan 8.270 nan 0.000 0.473 247 V N 2.290 122.199 119.914 -0.009 0.000 2.406 247 V HA 0.353 4.473 4.120 0.000 0.000 0.272 247 V C 0.606 176.687 176.094 -0.022 0.000 1.043 247 V CA -0.491 61.798 62.300 -0.019 0.000 0.915 247 V CB 1.149 32.958 31.823 -0.022 0.000 0.988 247 V HN 0.548 nan 8.190 nan 0.000 0.466 248 R N 2.591 123.073 120.500 -0.031 0.000 2.490 248 R HA 0.147 4.487 4.340 0.000 0.000 0.280 248 R C 1.545 177.813 176.300 -0.053 0.000 1.077 248 R CA 0.361 56.439 56.100 -0.036 0.000 1.065 248 R CB 0.981 31.258 30.300 -0.039 0.000 1.003 248 R HN 0.933 nan 8.270 nan 0.000 0.470 249 S N 0.446 116.121 115.700 -0.042 0.000 2.469 249 S HA -0.147 4.323 4.470 0.000 0.000 0.238 249 S C 1.583 176.123 174.600 -0.100 0.000 0.998 249 S CA 1.523 59.695 58.200 -0.047 0.000 0.957 249 S CB -0.300 62.892 63.200 -0.014 0.000 0.764 249 S HN 0.822 nan 8.310 nan 0.000 0.514 250 T N -0.059 114.429 114.554 -0.111 0.000 3.085 250 T HA 0.169 4.519 4.350 0.000 0.000 0.263 250 T C 0.728 175.267 174.700 -0.269 0.000 1.127 250 T CA 0.306 62.305 62.100 -0.168 0.000 1.103 250 T CB -0.788 68.016 68.868 -0.108 0.000 0.921 250 T HN 0.484 nan 8.240 nan 0.000 0.510 251 V N 2.974 122.747 119.914 -0.234 0.000 2.614 251 V HA 0.414 4.534 4.120 0.000 0.000 0.291 251 V C -2.485 173.347 176.094 -0.437 0.000 1.049 251 V CA -2.514 59.626 62.300 -0.267 0.000 1.038 251 V CB 0.706 32.435 31.823 -0.158 0.000 0.980 251 V HN 0.139 nan 8.190 nan 0.000 0.481 252 P HA 0.200 nan 4.420 nan 0.000 0.265 252 P C -0.869 176.208 177.300 -0.372 0.000 1.222 252 P CA 0.331 62.896 63.100 -0.892 0.000 0.767 252 P CB 0.464 31.820 31.700 -0.572 0.000 0.801 253 Q N 0.743 120.421 119.800 -0.204 0.000 2.484 253 Q HA 0.255 4.595 4.340 0.000 0.000 0.285 253 Q C -0.090 176.071 176.000 0.269 0.000 1.097 253 Q CA -1.031 54.812 55.803 0.066 0.000 0.802 253 Q CB 1.929 30.685 28.738 0.031 0.000 1.444 253 Q HN 0.471 nan 8.270 nan 0.000 0.429 254 Q N 0.319 120.226 119.800 0.179 0.000 2.479 254 Q HA 0.336 4.676 4.340 0.000 0.000 0.267 254 Q C -0.418 175.681 176.000 0.165 0.000 1.071 254 Q CA 1.109 57.010 55.803 0.163 0.000 0.935 254 Q CB 0.463 29.262 28.738 0.100 0.000 1.295 254 Q HN 0.816 nan 8.270 nan 0.000 0.476 255 G N 1.663 110.540 108.800 0.129 0.000 2.343 255 G HA2 -0.032 3.928 3.960 0.000 0.000 0.289 255 G HA3 -0.032 3.928 3.960 0.000 0.000 0.289 255 G C -1.555 173.396 174.900 0.084 0.000 1.295 255 G CA -0.830 44.338 45.100 0.113 0.000 0.869 255 G HN 0.545 nan 8.290 nan 0.000 0.522 256 Q N 0.613 120.465 119.800 0.088 0.000 2.330 256 Q HA 0.460 4.800 4.340 0.000 0.000 0.279 256 Q C 0.238 176.296 176.000 0.097 0.000 1.024 256 Q CA 0.975 56.820 55.803 0.070 0.000 0.900 256 Q CB 0.814 29.605 28.738 0.088 0.000 1.221 256 Q HN 1.055 nan 8.270 nan 0.000 0.396 257 T N -0.405 114.165 114.554 0.028 0.000 2.971 257 T HA 0.706 5.056 4.350 0.000 0.000 0.304 257 T C -0.063 174.590 174.700 -0.078 0.000 1.038 257 T CA 0.159 62.292 62.100 0.056 0.000 1.007 257 T CB 1.627 70.485 68.868 -0.017 0.000 1.055 257 T HN 0.868 nan 8.240 nan 0.000 0.451 258 G N 1.881 110.584 108.800 -0.161 0.000 2.712 258 G HA2 0.233 4.193 3.960 0.000 0.000 0.683 258 G HA3 0.233 4.193 3.960 0.000 0.000 0.683 258 G C -0.348 174.216 174.900 -0.560 0.000 1.320 258 G CA 0.037 44.984 45.100 -0.255 0.000 0.847 258 G HN 2.189 nan 8.290 nan 0.000 0.553 259 Y N -0.119 119.935 120.300 -0.411 0.000 3.234 259 Y HA -0.218 4.332 4.550 0.000 0.000 0.207 259 Y C 0.553 176.232 175.900 -0.369 0.000 1.316 259 Y CA 1.851 59.757 58.100 -0.322 0.000 1.309 259 Y CB -1.728 36.582 38.460 -0.250 0.000 1.408 259 Y HN 0.935 nan 8.280 nan 0.000 0.544 260 H N -0.610 118.380 119.070 -0.133 0.000 2.731 260 H HA 0.494 5.050 4.556 0.000 0.000 0.368 260 H C -0.150 175.071 175.328 -0.177 0.000 1.168 260 H CA -0.691 55.279 56.048 -0.129 0.000 1.181 260 H CB 1.155 30.875 29.762 -0.069 0.000 1.743 260 H HN 0.377 nan 8.280 nan 0.000 0.547 261 Q N 1.922 121.715 119.800 -0.011 0.000 2.293 261 Q HA 0.324 4.664 4.340 0.000 0.000 0.251 261 Q C -0.762 175.227 176.000 -0.019 0.000 0.930 261 Q CA -0.690 55.064 55.803 -0.082 0.000 0.893 261 Q CB 0.630 29.303 28.738 -0.108 0.000 1.215 261 Q HN 0.479 nan 8.270 nan 0.000 0.425 262 R N 2.256 122.725 120.500 -0.052 0.000 2.604 262 R HA 0.374 4.714 4.340 0.000 0.000 0.281 262 R C -1.431 174.850 176.300 -0.033 0.000 1.020 262 R CA -0.642 55.461 56.100 0.004 0.000 0.899 262 R CB 2.336 32.634 30.300 -0.004 0.000 1.205 262 R HN 0.648 nan 8.270 nan 0.000 0.450 263 T N 1.908 116.472 114.554 0.017 0.000 2.963 263 T HA 0.186 4.536 4.350 0.000 0.000 0.343 263 T C -0.249 174.484 174.700 0.054 0.000 1.146 263 T CA -0.437 61.681 62.100 0.030 0.000 1.016 263 T CB 0.770 69.677 68.868 0.065 0.000 1.046 263 T HN 0.362 nan 8.240 nan 0.000 0.496 264 E N 3.410 123.631 120.200 0.035 0.000 2.180 264 E HA 0.316 4.666 4.350 0.000 0.000 0.283 264 E C -0.384 176.248 176.600 0.053 0.000 1.061 264 E CA -0.602 55.820 56.400 0.037 0.000 0.861 264 E CB 0.307 30.013 29.700 0.010 0.000 1.056 264 E HN 0.280 nan 8.360 nan 0.000 0.407 265 L N 4.078 125.332 121.223 0.052 0.000 2.466 265 L HA 0.171 4.511 4.340 0.000 0.000 0.257 265 L C 0.233 177.138 176.870 0.058 0.000 1.189 265 L CA 0.042 54.913 54.840 0.051 0.000 0.813 265 L CB 0.267 42.343 42.059 0.028 0.000 1.118 265 L HN 0.644 nan 8.230 nan 0.000 0.471 266 N N 0.831 119.573 118.700 0.070 0.000 2.669 266 N HA -0.198 4.542 4.740 0.000 0.000 0.266 266 N C -0.796 174.842 175.510 0.214 0.000 1.024 266 N CA 0.692 53.799 53.050 0.095 0.000 0.766 266 N CB -0.872 37.563 38.487 -0.086 0.000 0.898 266 N HN 0.393 nan 8.380 nan 0.000 0.548 267 K N 1.143 121.685 120.400 0.236 0.000 2.234 267 K HA 0.213 4.533 4.320 0.000 0.000 0.277 267 K C 0.761 177.498 176.600 0.229 0.000 1.038 267 K CA -0.438 55.973 56.287 0.206 0.000 0.888 267 K CB 1.668 34.247 32.500 0.131 0.000 1.091 267 K HN 0.277 nan 8.250 nan 0.000 0.467 268 R N 3.622 124.234 120.500 0.186 0.000 2.389 268 R HA 0.165 4.505 4.340 0.000 0.000 0.295 268 R C -0.295 175.957 176.300 -0.080 0.000 1.075 268 R CA -0.329 55.710 56.100 -0.101 0.000 1.005 268 R CB 0.367 30.582 30.300 -0.142 0.000 0.987 268 R HN 0.488 nan 8.270 nan 0.000 0.452 269 L N 7.004 128.142 121.223 -0.142 0.000 2.312 269 L HA 0.115 4.455 4.340 0.000 0.000 0.287 269 L C 1.261 178.072 176.870 -0.097 0.000 1.091 269 L CA -0.572 54.205 54.840 -0.105 0.000 0.846 269 L CB 0.850 42.823 42.059 -0.143 0.000 1.219 269 L HN 0.721 nan 8.230 nan 0.000 0.439 270 I N 1.074 121.613 120.570 -0.051 0.000 2.394 270 I HA -0.062 4.108 4.170 0.000 0.000 0.251 270 I C 0.666 176.768 176.117 -0.025 0.000 1.136 270 I CA 1.296 62.577 61.300 -0.032 0.000 1.425 270 I CB -0.652 37.349 38.000 0.001 0.000 1.079 270 I HN 0.681 nan 8.210 nan 0.000 0.425 271 D N -1.149 119.239 120.400 -0.021 0.000 2.685 271 D HA 0.411 5.051 4.640 0.000 0.000 0.236 271 D C -1.266 174.986 176.300 -0.079 0.000 1.233 271 D CA -0.416 53.568 54.000 -0.026 0.000 0.760 271 D CB 1.541 42.365 40.800 0.039 0.000 1.410 271 D HN -0.079 nan 8.370 nan 0.000 0.439 272 I N 2.397 122.869 120.570 -0.164 0.000 2.468 272 I HA 0.723 4.893 4.170 0.000 0.000 0.284 272 I C 0.631 176.501 176.117 -0.413 0.000 1.038 272 I CA -0.446 60.679 61.300 -0.291 0.000 1.083 272 I CB 1.638 39.498 38.000 -0.234 0.000 1.223 272 I HN 0.434 nan 8.210 nan 0.000 0.443 273 G N 4.551 112.845 108.800 -0.843 0.000 3.183 273 G HA2 0.726 4.686 3.960 0.000 0.000 0.247 273 G HA3 0.726 4.686 3.960 0.000 0.000 0.247 273 G C -1.585 172.862 174.900 -0.755 0.000 1.211 273 G CA -0.278 44.365 45.100 -0.762 0.000 0.835 273 G HN 0.545 nan 8.290 nan 0.000 0.604 274 E N -1.858 118.116 120.200 -0.378 0.000 2.380 274 E HA 0.511 4.861 4.350 0.000 0.000 0.281 274 E C -0.240 176.476 176.600 0.194 0.000 0.999 274 E CA 0.135 56.514 56.400 -0.035 0.000 0.800 274 E CB 1.580 31.258 29.700 -0.037 0.000 1.228 274 E HN 1.890 nan 8.360 nan 0.000 0.436 275 G N 2.662 111.617 108.800 0.258 0.000 2.306 275 G HA2 -0.058 3.902 3.960 0.000 0.000 0.262 275 G HA3 -0.058 3.902 3.960 0.000 0.000 0.262 275 G C -0.663 174.347 174.900 0.184 0.000 1.263 275 G CA 0.060 45.279 45.100 0.197 0.000 1.088 275 G HN 0.703 nan 8.290 nan 0.000 0.489 276 D N -0.641 119.821 120.400 0.103 0.000 2.501 276 D HA 0.211 4.851 4.640 0.000 0.000 0.224 276 D C 1.192 177.482 176.300 -0.017 0.000 1.202 276 D CA 0.518 54.543 54.000 0.041 0.000 0.829 276 D CB 0.372 41.196 40.800 0.041 0.000 1.023 276 D HN 0.563 nan 8.370 nan 0.000 0.499 277 E N 1.165 121.361 120.200 -0.006 0.000 2.118 277 E HA -0.106 4.244 4.350 0.000 0.000 0.195 277 E C -0.664 175.847 176.600 -0.150 0.000 0.992 277 E CA 1.547 57.922 56.400 -0.041 0.000 0.804 277 E CB -0.578 29.150 29.700 0.047 0.000 0.741 277 E HN 0.408 nan 8.360 nan 0.000 0.458 278 P HA 0.028 nan 4.420 nan 0.000 0.245 278 P C -0.114 177.140 177.300 -0.078 0.000 1.203 278 P CA 0.507 63.441 63.100 -0.277 0.000 0.792 278 P CB 0.369 31.715 31.700 -0.590 0.000 0.997 279 T N 1.099 115.625 114.554 -0.047 0.000 2.932 279 T HA 0.146 4.496 4.350 0.000 0.000 0.312 279 T C 0.403 174.923 174.700 -0.299 0.000 1.071 279 T CA 0.307 62.373 62.100 -0.056 0.000 1.128 279 T CB 0.751 69.623 68.868 0.007 0.000 0.984 279 T HN -0.244 nan 8.240 nan 0.000 0.549 280 V N 3.329 122.841 119.914 -0.671 0.000 2.617 280 V HA 0.186 4.306 4.120 0.000 0.000 0.298 280 V C 0.256 176.159 176.094 -0.319 0.000 1.048 280 V CA -0.866 61.117 62.300 -0.528 0.000 0.964 280 V CB 1.643 33.014 31.823 -0.753 0.000 1.004 280 V HN 0.829 nan 8.190 nan 0.000 0.466 281 D N 2.792 123.076 120.400 -0.192 0.000 2.488 281 D HA 0.340 4.980 4.640 0.000 0.000 0.238 281 D C 1.163 177.395 176.300 -0.112 0.000 1.138 281 D CA 1.599 55.528 54.000 -0.117 0.000 0.873 281 D CB 1.021 41.778 40.800 -0.072 0.000 1.183 281 D HN 0.942 nan 8.370 nan 0.000 0.458 282 G N 1.107 109.861 108.800 -0.077 0.000 2.284 282 G HA2 -0.052 3.908 3.960 0.000 0.000 0.247 282 G HA3 -0.052 3.908 3.960 0.000 0.000 0.247 282 G C 0.682 175.550 174.900 -0.053 0.000 1.012 282 G CA 0.261 45.329 45.100 -0.054 0.000 0.618 282 G HN 1.445 nan 8.290 nan 0.000 0.521 283 G N -1.332 107.405 108.800 -0.104 0.000 2.675 283 G HA2 0.246 4.206 3.960 0.000 0.000 0.686 283 G HA3 0.246 4.206 3.960 0.000 0.000 0.686 283 G C -0.267 174.588 174.900 -0.076 0.000 1.215 283 G CA -0.164 44.894 45.100 -0.070 0.000 0.777 283 G HN 1.225 nan 8.290 nan 0.000 0.638 284 F N 0.303 120.311 119.950 0.097 0.000 2.578 284 F HA 0.320 4.847 4.527 0.000 0.000 0.381 284 F C 1.659 177.529 175.800 0.117 0.000 1.069 284 F CA -0.020 58.045 58.000 0.107 0.000 1.231 284 F CB 0.904 39.995 39.000 0.151 0.000 1.086 284 F HN 0.368 nan 8.300 nan 0.000 0.564 285 V N 5.709 125.760 119.914 0.229 0.000 2.617 285 V HA -0.131 3.989 4.120 0.000 0.000 0.304 285 V C 0.860 177.063 176.094 0.182 0.000 1.040 285 V CA 0.013 62.405 62.300 0.155 0.000 1.149 285 V CB -0.079 31.806 31.823 0.103 0.000 0.914 285 V HN 0.965 nan 8.190 nan 0.000 0.487 286 N N 2.204 120.986 118.700 0.137 0.000 2.753 286 N HA -0.262 4.478 4.740 0.000 0.000 0.251 286 N C 0.051 175.672 175.510 0.185 0.000 1.097 286 N CA 1.893 55.017 53.050 0.124 0.000 0.786 286 N CB -0.853 37.695 38.487 0.102 0.000 1.137 286 N HN 0.917 nan 8.380 nan 0.000 0.566 287 Y N -0.803 119.548 120.300 0.085 0.000 3.224 287 Y HA 0.506 5.056 4.550 0.000 0.000 0.184 287 Y C 1.423 177.374 175.900 0.085 0.000 0.891 287 Y CA 1.759 59.906 58.100 0.079 0.000 1.736 287 Y CB 0.369 38.884 38.460 0.093 0.000 1.411 287 Y HN 0.140 nan 8.280 nan 0.000 0.402 288 G N 0.434 109.326 108.800 0.154 0.000 2.334 288 G HA2 0.116 4.076 3.960 0.000 0.000 0.249 288 G HA3 0.116 4.076 3.960 0.000 0.000 0.249 288 G C -1.666 173.383 174.900 0.249 0.000 1.327 288 G CA -0.766 44.357 45.100 0.038 0.000 0.979 288 G HN 0.160 nan 8.290 nan 0.000 0.471 289 E N -0.629 119.656 120.200 0.142 0.000 2.191 289 E HA 0.561 4.911 4.350 0.000 0.000 0.278 289 E C -0.677 176.062 176.600 0.233 0.000 0.972 289 E CA -0.773 55.741 56.400 0.190 0.000 0.804 289 E CB 2.783 32.533 29.700 0.084 0.000 1.110 289 E HN 0.323 nan 8.360 nan 0.000 0.394 290 V N 2.362 122.448 119.914 0.286 0.000 2.427 290 V HA 0.254 4.374 4.120 0.000 0.000 0.286 290 V C -0.462 175.722 176.094 0.149 0.000 1.034 290 V CA -0.228 62.214 62.300 0.237 0.000 0.893 290 V CB 1.466 33.426 31.823 0.229 0.000 0.982 290 V HN 0.739 nan 8.190 nan 0.000 0.452 291 D N 2.799 123.285 120.400 0.143 0.000 3.117 291 D HA 0.520 5.160 4.640 0.000 0.000 0.241 291 D C -0.176 176.203 176.300 0.131 0.000 1.385 291 D CA 0.685 54.758 54.000 0.122 0.000 0.855 291 D CB 0.427 41.279 40.800 0.086 0.000 1.498 291 D HN 0.860 nan 8.370 nan 0.000 0.584 292 G N 1.078 109.984 108.800 0.178 0.000 2.335 292 G HA2 0.370 4.330 3.960 0.000 0.000 0.291 292 G HA3 0.370 4.330 3.960 0.000 0.000 0.291 292 G C -2.997 172.015 174.900 0.187 0.000 1.261 292 G CA -0.784 44.407 45.100 0.151 0.000 0.871 292 G HN 0.034 nan 8.290 nan 0.000 0.491 293 P HA 0.374 nan 4.420 nan 0.000 0.262 293 P C -1.179 176.197 177.300 0.127 0.000 1.199 293 P CA 0.460 63.589 63.100 0.048 0.000 0.763 293 P CB -0.060 31.664 31.700 0.039 0.000 0.790 294 Y N 0.221 120.534 120.300 0.022 0.000 2.609 294 Y HA 0.847 5.397 4.550 0.000 0.000 0.342 294 Y C -0.905 174.976 175.900 -0.031 0.000 1.058 294 Y CA -1.194 56.915 58.100 0.015 0.000 1.055 294 Y CB 0.903 39.376 38.460 0.021 0.000 1.292 294 Y HN 0.101 nan 8.280 nan 0.000 0.476 295 T N 3.262 117.934 114.554 0.197 0.000 2.886 295 T HA 0.514 4.864 4.350 0.000 0.000 0.292 295 T C -1.083 173.716 174.700 0.164 0.000 1.012 295 T CA -0.644 61.482 62.100 0.043 0.000 0.982 295 T CB 1.132 69.901 68.868 -0.166 0.000 1.018 295 T HN 0.643 nan 8.240 nan 0.000 0.451 296 L N 3.209 124.511 121.223 0.132 0.000 2.265 296 L HA 0.577 4.917 4.340 0.000 0.000 0.289 296 L C -0.445 176.457 176.870 0.053 0.000 1.033 296 L CA -0.960 53.941 54.840 0.103 0.000 0.814 296 L CB 1.284 43.410 42.059 0.110 0.000 1.203 296 L HN 0.332 nan 8.230 nan 0.000 0.423 297 V N 3.736 123.689 119.914 0.065 0.000 2.427 297 V HA 0.203 4.323 4.120 0.000 0.000 0.286 297 V C 0.399 176.522 176.094 0.049 0.000 1.034 297 V CA -0.835 61.507 62.300 0.070 0.000 0.893 297 V CB 1.732 33.626 31.823 0.118 0.000 0.982 297 V HN 0.644 nan 8.190 nan 0.000 0.452 298 K N 3.667 124.094 120.400 0.046 0.000 2.451 298 K HA 0.434 4.754 4.320 0.000 0.000 0.280 298 K C 0.871 177.501 176.600 0.050 0.000 1.020 298 K CA 1.102 57.418 56.287 0.049 0.000 1.008 298 K CB 0.026 32.561 32.500 0.057 0.000 0.917 298 K HN 1.097 nan 8.250 nan 0.000 0.478 299 G N 2.539 111.365 108.800 0.043 0.000 2.512 299 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 299 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 299 G C -0.592 174.319 174.900 0.018 0.000 1.199 299 G CA -0.058 45.062 45.100 0.033 0.000 0.941 299 G HN 0.948 nan 8.290 nan 0.000 0.569 300 S N -1.316 114.389 115.700 0.008 0.000 2.638 300 S HA 0.816 5.286 4.470 0.000 0.000 0.298 300 S C -0.514 174.073 174.600 -0.022 0.000 1.111 300 S CA -0.150 58.044 58.200 -0.011 0.000 1.027 300 S CB 2.370 65.561 63.200 -0.015 0.000 1.064 300 S HN 1.613 nan 8.310 nan 0.000 0.525 301 V N 2.569 122.455 119.914 -0.046 0.000 2.709 301 V HA 0.532 4.652 4.120 0.000 0.000 0.308 301 V C -2.284 173.760 176.094 -0.083 0.000 1.062 301 V CA -1.917 60.340 62.300 -0.073 0.000 0.901 301 V CB 1.959 33.722 31.823 -0.100 0.000 1.003 301 V HN 0.921 nan 8.190 nan 0.000 0.425 302 P HA 0.383 nan 4.420 nan 0.000 0.269 302 P C 0.148 177.387 177.300 -0.102 0.000 1.215 302 P CA 0.869 63.914 63.100 -0.091 0.000 0.780 302 P CB 0.794 32.437 31.700 -0.096 0.000 0.898 303 G N 1.776 110.526 108.800 -0.083 0.000 2.662 303 G HA2 -0.035 3.925 3.960 0.000 0.000 0.686 303 G HA3 -0.035 3.925 3.960 0.000 0.000 0.686 303 G C -3.245 171.627 174.900 -0.046 0.000 1.271 303 G CA -0.724 44.334 45.100 -0.071 0.000 0.816 303 G HN 0.609 nan 8.290 nan 0.000 0.608 304 P HA 0.404 nan 4.420 nan 0.000 0.284 304 P C -0.745 176.557 177.300 0.004 0.000 1.287 304 P CA -0.635 62.465 63.100 0.000 0.000 0.824 304 P CB 0.982 32.698 31.700 0.027 0.000 1.180 305 D N 0.982 121.390 120.400 0.013 0.000 2.488 305 D HA -0.011 4.629 4.640 0.000 0.000 0.238 305 D C 0.875 177.258 176.300 0.138 0.000 1.138 305 D CA 0.780 54.792 54.000 0.019 0.000 0.873 305 D CB 0.264 41.103 40.800 0.065 0.000 1.183 305 D HN 0.450 nan 8.370 nan 0.000 0.458 306 K N -0.469 120.053 120.400 0.203 0.000 3.612 306 K HA -0.192 4.128 4.320 0.000 0.000 0.260 306 K C 0.749 177.519 176.600 0.284 0.000 1.072 306 K CA 0.651 57.123 56.287 0.309 0.000 1.056 306 K CB -0.715 31.920 32.500 0.225 0.000 1.294 306 K HN 0.395 nan 8.250 nan 0.000 0.532 307 R N 1.823 122.419 120.500 0.161 0.000 2.594 307 R HA 0.240 4.580 4.340 0.000 0.000 0.272 307 R C -0.291 176.038 176.300 0.049 0.000 1.074 307 R CA -0.356 55.812 56.100 0.113 0.000 1.105 307 R CB 0.403 30.715 30.300 0.020 0.000 1.008 307 R HN 0.126 nan 8.270 nan 0.000 0.472 308 L N 5.331 126.526 121.223 -0.047 0.000 2.360 308 L HA 0.211 4.551 4.340 0.000 0.000 0.276 308 L C -0.824 175.865 176.870 -0.303 0.000 1.121 308 L CA 0.041 54.671 54.840 -0.350 0.000 0.845 308 L CB 1.155 43.022 42.059 -0.320 0.000 1.143 308 L HN 0.393 nan 8.230 nan 0.000 0.452 309 V N 3.235 122.931 119.914 -0.364 0.000 2.769 309 V HA 0.722 4.842 4.120 0.000 0.000 0.312 309 V C -0.168 175.666 176.094 -0.433 0.000 1.061 309 V CA -1.001 61.069 62.300 -0.384 0.000 0.931 309 V CB 1.764 33.335 31.823 -0.420 0.000 1.010 309 V HN 0.771 nan 8.190 nan 0.000 0.433 310 R N 1.959 122.208 120.500 -0.418 0.000 2.589 310 R HA 0.663 5.003 4.340 0.000 0.000 0.293 310 R C -1.664 174.576 176.300 -0.100 0.000 0.963 310 R CA -0.369 55.609 56.100 -0.203 0.000 0.905 310 R CB 2.192 32.365 30.300 -0.212 0.000 1.144 310 R HN 0.747 nan 8.270 nan 0.000 0.459 311 F N 1.594 121.731 119.950 0.311 0.000 2.492 311 F HA 0.553 5.080 4.527 0.000 0.000 0.327 311 F C 0.725 176.746 175.800 0.368 0.000 1.079 311 F CA -0.682 57.445 58.000 0.212 0.000 0.967 311 F CB 1.481 40.387 39.000 -0.157 0.000 1.169 311 F HN 0.168 nan 8.300 nan 0.000 0.472 312 R N 2.716 123.476 120.500 0.432 0.000 2.604 312 R HA 0.438 4.778 4.340 0.000 0.000 0.270 312 R C -3.518 173.016 176.300 0.390 0.000 1.052 312 R CA -1.987 54.266 56.100 0.255 0.000 0.902 312 R CB 2.453 32.381 30.300 -0.620 0.000 1.233 312 R HN 0.255 nan 8.270 nan 0.000 0.455 313 P HA 0.042 nan 4.420 nan 0.000 0.264 313 P C -0.565 176.838 177.300 0.172 0.000 1.193 313 P CA 0.199 63.480 63.100 0.302 0.000 0.763 313 P CB 0.748 32.491 31.700 0.072 0.000 0.810 314 A N 3.607 126.543 122.820 0.193 0.000 2.598 314 A HA 0.008 4.328 4.320 0.000 0.000 0.239 314 A C 1.434 179.056 177.584 0.064 0.000 1.032 314 A CA 0.497 52.608 52.037 0.123 0.000 0.760 314 A CB -0.466 18.627 19.000 0.155 0.000 0.946 314 A HN 0.568 nan 8.150 nan 0.000 0.512 315 V N 0.556 120.483 119.914 0.023 0.000 3.354 315 V HA 0.233 4.353 4.120 0.000 0.000 0.258 315 V C 0.815 176.911 176.094 0.003 0.000 1.159 315 V CA 1.108 63.411 62.300 0.005 0.000 1.125 315 V CB -0.868 30.940 31.823 -0.024 0.000 0.774 315 V HN 0.943 nan 8.190 nan 0.000 0.464 316 R N -0.010 120.490 120.500 -0.000 0.000 2.754 316 R HA 0.545 4.885 4.340 0.000 0.000 0.255 316 R C -3.299 172.983 176.300 -0.031 0.000 1.723 316 R CA -1.275 54.816 56.100 -0.014 0.000 1.596 316 R CB 0.062 30.350 30.300 -0.019 0.000 1.424 316 R HN 0.250 nan 8.270 nan 0.000 0.662 317 P HA 0.256 nan 4.420 nan 0.000 0.277 317 P C -0.259 176.973 177.300 -0.112 0.000 1.240 317 P CA -0.614 62.431 63.100 -0.092 0.000 0.798 317 P CB 0.874 32.557 31.700 -0.028 0.000 0.979 318 N N -0.029 118.556 118.700 -0.191 0.000 2.454 318 N HA 0.047 4.787 4.740 0.000 0.000 0.177 318 N C -0.117 175.320 175.510 -0.122 0.000 1.049 318 N CA 0.809 53.777 53.050 -0.136 0.000 0.887 318 N CB 0.170 38.575 38.487 -0.138 0.000 1.095 318 N HN 0.467 nan 8.380 nan 0.000 0.446 319 D N 0.706 120.989 120.400 -0.195 0.000 2.326 319 D HA 0.180 4.820 4.640 0.000 0.000 0.248 319 D C -0.057 176.268 176.300 0.043 0.000 1.001 319 D CA -0.339 53.618 54.000 -0.070 0.000 0.961 319 D CB 1.474 42.247 40.800 -0.044 0.000 1.183 319 D HN -0.146 nan 8.370 nan 0.000 0.502 320 Q N 0.562 120.417 119.800 0.092 0.000 2.299 320 Q HA 0.328 4.668 4.340 0.000 0.000 0.246 320 Q C -2.515 173.593 176.000 0.180 0.000 0.935 320 Q CA -1.293 54.576 55.803 0.110 0.000 0.887 320 Q CB 0.864 29.642 28.738 0.066 0.000 1.223 320 Q HN 0.010 nan 8.270 nan 0.000 0.439 321 P HA 0.175 nan 4.420 nan 0.000 0.271 321 P C -1.298 176.035 177.300 0.055 0.000 1.216 321 P CA 0.056 63.221 63.100 0.109 0.000 0.771 321 P CB 0.645 32.386 31.700 0.068 0.000 0.864 322 R N 2.741 123.252 120.500 0.018 0.000 2.402 322 R HA 0.331 4.671 4.340 0.000 0.000 0.290 322 R C -0.198 176.085 176.300 -0.028 0.000 1.321 322 R CA -0.417 55.687 56.100 0.006 0.000 1.283 322 R CB 0.245 30.559 30.300 0.023 0.000 1.111 322 R HN 0.432 nan 8.270 nan 0.000 0.578 323 L N 1.769 122.977 121.223 -0.024 0.000 2.492 323 L HA 0.024 4.364 4.340 0.000 0.000 0.280 323 L C 0.045 176.896 176.870 -0.032 0.000 1.240 323 L CA 0.029 54.848 54.840 -0.035 0.000 0.831 323 L CB 0.153 42.196 42.059 -0.026 0.000 1.100 323 L HN 0.643 nan 8.230 nan 0.000 0.505 324 D N 0.275 120.652 120.400 -0.038 0.000 3.061 324 D HA -0.140 4.500 4.640 0.000 0.000 0.203 324 D C -2.337 173.950 176.300 -0.022 0.000 1.245 324 D CA 0.135 54.116 54.000 -0.032 0.000 0.812 324 D CB -1.012 39.772 40.800 -0.027 0.000 0.857 324 D HN 0.317 nan 8.370 nan 0.000 0.387 325 P HA 0.067 nan 4.420 nan 0.000 0.271 325 P C -0.085 177.215 177.300 -0.001 0.000 1.218 325 P CA -0.300 62.794 63.100 -0.011 0.000 0.780 325 P CB 0.675 32.366 31.700 -0.015 0.000 0.901 326 E N 1.794 121.999 120.200 0.008 0.000 2.257 326 E HA 0.173 4.523 4.350 0.000 0.000 0.278 326 E C -0.982 175.632 176.600 0.023 0.000 1.049 326 E CA -0.387 56.022 56.400 0.015 0.000 0.876 326 E CB 0.367 30.077 29.700 0.017 0.000 1.035 326 E HN 0.103 nan 8.360 nan 0.000 0.419 327 V N 7.026 126.956 119.914 0.026 0.000 2.333 327 V HA 0.200 4.320 4.120 0.000 0.000 0.274 327 V C 1.112 177.236 176.094 0.050 0.000 1.028 327 V CA -0.305 62.015 62.300 0.033 0.000 0.851 327 V CB 1.043 32.882 31.823 0.026 0.000 1.000 327 V HN 0.758 nan 8.190 nan 0.000 0.456 328 R N 2.861 123.403 120.500 0.070 0.000 2.210 328 R HA 0.156 4.496 4.340 0.000 0.000 0.203 328 R C -0.362 176.046 176.300 0.180 0.000 1.010 328 R CA 0.586 56.743 56.100 0.096 0.000 1.008 328 R CB 0.453 30.800 30.300 0.079 0.000 0.923 328 R HN 0.628 nan 8.270 nan 0.000 0.469 329 Y N -0.607 119.686 120.300 -0.011 0.000 2.480 329 Y HA 0.272 4.822 4.550 0.000 0.000 0.329 329 Y C -1.740 174.124 175.900 -0.060 0.000 1.127 329 Y CA -1.361 56.720 58.100 -0.032 0.000 1.037 329 Y CB 1.548 39.988 38.460 -0.035 0.000 1.320 329 Y HN -0.371 nan 8.280 nan 0.000 0.446 330 V N 4.963 124.406 119.914 -0.785 0.000 2.407 330 V HA 0.385 4.505 4.120 0.000 0.000 0.291 330 V C -0.099 175.312 176.094 -1.138 0.000 1.018 330 V CA -0.815 61.054 62.300 -0.718 0.000 0.842 330 V CB 1.542 33.165 31.823 -0.334 0.000 0.996 330 V HN 0.811 nan 8.190 nan 0.000 0.426 331 S N 4.041 119.110 115.700 -1.051 0.000 2.531 331 S HA 0.229 4.699 4.470 0.000 0.000 0.279 331 S C 0.806 175.179 174.600 -0.379 0.000 1.305 331 S CA -0.301 57.442 58.200 -0.761 0.000 1.058 331 S CB 0.171 62.905 63.200 -0.777 0.000 0.899 331 S HN 0.767 nan 8.310 nan 0.000 0.493 332 N N 2.889 121.456 118.700 -0.221 0.000 2.200 332 N HA 0.067 4.807 4.740 0.000 0.000 0.224 332 N C -0.201 175.243 175.510 -0.109 0.000 1.179 332 N CA -0.168 52.784 53.050 -0.163 0.000 0.877 332 N CB 0.490 38.906 38.487 -0.118 0.000 1.072 332 N HN 0.763 nan 8.380 nan 0.000 0.519 333 E N 1.508 121.675 120.200 -0.056 0.000 2.414 333 E HA 0.000 4.351 4.350 0.000 0.000 0.263 333 E C -0.033 176.537 176.600 -0.050 0.000 1.000 333 E CA 0.072 56.465 56.400 -0.012 0.000 0.914 333 E CB 0.704 30.439 29.700 0.057 0.000 0.948 333 E HN -0.027 nan 8.360 nan 0.000 0.444 334 S N 3.151 118.823 115.700 -0.048 0.000 2.561 334 S HA -0.066 4.404 4.470 0.000 0.000 0.294 334 S C 0.653 175.225 174.600 -0.045 0.000 1.294 334 S CA -0.203 57.958 58.200 -0.065 0.000 1.055 334 S CB 0.255 63.431 63.200 -0.039 0.000 0.819 334 S HN 0.565 nan 8.310 nan 0.000 0.503 335 N N 2.707 121.370 118.700 -0.061 0.000 2.336 335 N HA 0.112 4.852 4.740 0.000 0.000 0.189 335 N C -0.470 175.041 175.510 0.002 0.000 1.113 335 N CA 0.299 53.339 53.050 -0.016 0.000 0.858 335 N CB 0.278 38.764 38.487 -0.003 0.000 0.970 335 N HN 0.636 nan 8.380 nan 0.000 0.471 336 Q N -0.011 119.785 119.800 -0.007 0.000 2.347 336 Q HA 0.601 4.941 4.340 0.000 0.000 0.262 336 Q C 0.196 176.197 176.000 0.001 0.000 0.980 336 Q CA -0.625 55.178 55.803 0.001 0.000 0.867 336 Q CB 1.795 30.532 28.738 -0.002 0.000 1.242 336 Q HN 0.209 nan 8.270 nan 0.000 0.453 337 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