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 1vqk_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 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 2 Q N 0.351 120.150 119.800 -0.003 0.000 2.416 2 Q HA -0.098 4.242 4.340 0.000 0.000 0.353 2 Q C -2.094 173.904 176.000 -0.003 0.000 1.408 2 Q CA 0.610 56.410 55.803 -0.004 0.000 0.939 2 Q CB -1.459 27.275 28.738 -0.006 0.000 1.112 2 Q HN 0.349 nan 8.270 nan 0.000 0.321 3 P HA 0.142 nan 4.420 nan 0.000 0.269 3 P C -0.040 177.260 177.300 -0.000 0.000 1.215 3 P CA -0.044 63.057 63.100 0.000 0.000 0.780 3 P CB 0.691 32.393 31.700 0.002 0.000 0.898 4 S N 1.538 117.239 115.700 0.001 0.000 2.608 4 S HA 0.480 4.950 4.470 0.000 0.000 0.261 4 S C 0.124 174.726 174.600 0.003 0.000 1.314 4 S CA -0.320 57.880 58.200 0.001 0.000 0.992 4 S CB 0.316 63.517 63.200 0.002 0.000 0.935 4 S HN 0.533 nan 8.310 nan 0.000 0.564 5 R N 0.912 121.415 120.500 0.004 0.000 2.979 5 R HA 0.243 4.583 4.340 0.000 0.000 0.245 5 R C -3.381 172.924 176.300 0.009 0.000 1.104 5 R CA -1.022 55.082 56.100 0.007 0.000 1.056 5 R CB 0.236 30.540 30.300 0.006 0.000 1.265 5 R HN 0.481 nan 8.270 nan 0.000 0.470 6 P HA 0.186 nan 4.420 nan 0.000 0.270 6 P C -0.650 176.662 177.300 0.021 0.000 1.223 6 P CA -0.415 62.697 63.100 0.019 0.000 0.785 6 P CB 0.470 32.185 31.700 0.026 0.000 0.923 7 R N 0.915 121.428 120.500 0.020 0.000 2.801 7 R HA 0.275 4.615 4.340 0.000 0.000 0.273 7 R C -0.290 176.038 176.300 0.047 0.000 1.080 7 R CA -0.512 55.597 56.100 0.016 0.000 1.197 7 R CB 0.046 30.347 30.300 0.001 0.000 1.109 7 R HN 0.159 nan 8.270 nan 0.000 0.535 8 K N 1.280 121.710 120.400 0.050 0.000 2.273 8 K HA 0.266 4.586 4.320 0.000 0.000 0.287 8 K C 0.287 177.034 176.600 0.246 0.000 1.089 8 K CA 0.611 56.970 56.287 0.119 0.000 0.909 8 K CB 0.513 33.081 32.500 0.113 0.000 1.123 8 K HN 0.923 nan 8.250 nan 0.000 0.473 9 G N 1.388 110.332 108.800 0.239 0.000 2.712 9 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 9 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 9 G C -0.491 174.598 174.900 0.316 0.000 1.321 9 G CA -0.461 44.835 45.100 0.326 0.000 0.813 9 G HN 0.516 nan 8.290 nan 0.000 0.599 10 S N -0.825 115.050 115.700 0.293 0.000 2.586 10 S HA 0.557 5.027 4.470 0.000 0.000 0.274 10 S C 1.123 175.951 174.600 0.379 0.000 1.281 10 S CA -0.629 57.753 58.200 0.305 0.000 1.035 10 S CB 1.039 64.461 63.200 0.369 0.000 0.962 10 S HN 0.965 nan 8.310 nan 0.000 0.512 11 L N 4.592 125.964 121.223 0.249 0.000 2.592 11 L HA 0.360 4.700 4.340 0.000 0.000 0.227 11 L C 2.033 178.984 176.870 0.134 0.000 1.127 11 L CA 0.744 55.702 54.840 0.197 0.000 0.884 11 L CB -0.580 41.535 42.059 0.093 0.000 1.065 11 L HN 0.917 nan 8.230 nan 0.000 0.457 12 G N -2.221 106.651 108.800 0.119 0.000 2.985 12 G HA2 -0.082 3.878 3.960 0.000 0.000 0.209 12 G HA3 -0.082 3.878 3.960 0.000 0.000 0.209 12 G C 0.621 175.329 174.900 -0.321 0.000 1.165 12 G CA 0.018 45.041 45.100 -0.128 0.000 0.776 12 G HN 0.279 nan 8.290 nan 0.000 0.541 13 F N 1.084 121.027 119.950 -0.012 0.000 2.855 13 F HA 0.457 4.984 4.527 0.000 0.000 0.317 13 F C 1.200 176.941 175.800 -0.098 0.000 1.169 13 F CA -1.003 56.954 58.000 -0.073 0.000 1.299 13 F CB 0.912 39.839 39.000 -0.122 0.000 0.962 13 F HN 0.078 nan 8.300 nan 0.000 0.506 14 G N 0.388 109.241 108.800 0.090 0.000 2.597 14 G HA2 0.628 4.588 3.960 0.000 0.000 0.317 14 G HA3 0.628 4.588 3.960 0.000 0.000 0.317 14 G C -2.276 172.644 174.900 0.032 0.000 1.230 14 G CA -1.258 43.883 45.100 0.068 0.000 0.996 14 G HN -0.051 nan 8.290 nan 0.000 0.490 15 P HA 0.334 nan 4.420 nan 0.000 0.274 15 P C -0.652 176.660 177.300 0.020 0.000 1.231 15 P CA -0.549 62.590 63.100 0.066 0.000 0.790 15 P CB 1.259 32.999 31.700 0.068 0.000 0.951 16 R N 1.339 121.852 120.500 0.021 0.000 3.710 16 R HA 0.113 4.453 4.340 0.000 0.000 0.201 16 R C 0.723 177.071 176.300 0.080 0.000 1.641 16 R CA 0.034 56.054 56.100 -0.134 0.000 1.390 16 R CB -0.523 29.679 30.300 -0.163 0.000 1.341 16 R HN 0.470 nan 8.270 nan 0.000 0.728 17 K N -0.328 120.145 120.400 0.122 0.000 2.280 17 K HA 0.480 4.800 4.320 0.000 0.000 0.234 17 K C -0.523 176.252 176.600 0.291 0.000 1.028 17 K CA -1.035 55.367 56.287 0.192 0.000 0.882 17 K CB 1.396 33.968 32.500 0.119 0.000 1.194 17 K HN 0.003 nan 8.250 nan 0.000 0.458 18 R N 0.883 121.508 120.500 0.208 0.000 2.442 18 R HA 0.048 4.388 4.340 0.000 0.000 0.291 18 R C 0.043 176.477 176.300 0.223 0.000 1.069 18 R CA -0.171 56.078 56.100 0.249 0.000 1.022 18 R CB 0.957 31.370 30.300 0.187 0.000 0.976 18 R HN 0.624 nan 8.270 nan 0.000 0.443 19 S N 1.285 117.097 115.700 0.187 0.000 2.560 19 S HA -0.039 4.431 4.470 0.000 0.000 0.284 19 S C 1.149 175.794 174.600 0.076 0.000 1.327 19 S CA -0.251 57.964 58.200 0.025 0.000 1.055 19 S CB 0.909 63.967 63.200 -0.237 0.000 0.868 19 S HN 0.610 nan 8.310 nan 0.000 0.506 20 T N 3.702 118.280 114.554 0.041 0.000 2.857 20 T HA 0.050 4.400 4.350 0.000 0.000 0.266 20 T C 0.331 175.054 174.700 0.038 0.000 1.048 20 T CA 0.942 63.071 62.100 0.050 0.000 1.139 20 T CB -0.006 68.882 68.868 0.033 0.000 0.874 20 T HN 0.536 nan 8.240 nan 0.000 0.455 21 S N 0.592 116.287 115.700 -0.008 0.000 2.519 21 S HA 0.293 4.763 4.470 0.000 0.000 0.309 21 S C 0.639 175.194 174.600 -0.075 0.000 1.100 21 S CA -0.703 57.487 58.200 -0.016 0.000 1.059 21 S CB 2.417 65.604 63.200 -0.022 0.000 1.008 21 S HN 0.366 nan 8.310 nan 0.000 0.478 22 E N 2.298 122.476 120.200 -0.037 0.000 2.268 22 E HA -0.063 4.287 4.350 0.000 0.000 0.195 22 E C -0.055 176.476 176.600 -0.115 0.000 0.995 22 E CA 0.702 57.044 56.400 -0.097 0.000 0.836 22 E CB 0.258 29.985 29.700 0.046 0.000 0.763 22 E HN 0.506 nan 8.360 nan 0.000 0.491 23 T N 3.294 117.802 114.554 -0.077 0.000 2.794 23 T HA 0.205 4.555 4.350 0.000 0.000 0.296 23 T C -2.486 172.127 174.700 -0.145 0.000 0.949 23 T CA -1.435 60.607 62.100 -0.097 0.000 1.101 23 T CB 1.365 70.206 68.868 -0.045 0.000 0.905 23 T HN 0.050 nan 8.240 nan 0.000 0.516 24 P HA 0.210 nan 4.420 nan 0.000 0.269 24 P C -0.475 176.647 177.300 -0.296 0.000 1.209 24 P CA -0.422 62.499 63.100 -0.299 0.000 0.776 24 P CB 0.523 31.969 31.700 -0.425 0.000 0.876 25 R N 2.989 123.323 120.500 -0.278 0.000 2.412 25 R HA 0.345 4.685 4.340 0.000 0.000 0.304 25 R C -0.421 175.746 176.300 -0.221 0.000 1.066 25 R CA -0.655 55.339 56.100 -0.176 0.000 0.923 25 R CB -0.060 30.205 30.300 -0.058 0.000 1.156 25 R HN 0.463 nan 8.270 nan 0.000 0.513 26 F N 2.006 121.838 119.950 -0.196 0.000 2.607 26 F HA -0.094 4.433 4.527 0.000 0.000 0.374 26 F C 1.873 177.438 175.800 -0.391 0.000 1.104 26 F CA 0.533 58.286 58.000 -0.412 0.000 1.296 26 F CB 0.565 39.036 39.000 -0.881 0.000 1.085 26 F HN 0.549 nan 8.300 nan 0.000 0.584 27 N N 0.325 118.950 118.700 -0.125 0.000 2.238 27 N HA 0.176 4.916 4.740 0.000 0.000 0.222 27 N C -0.542 174.860 175.510 -0.181 0.000 1.133 27 N CA -0.178 52.800 53.050 -0.122 0.000 0.854 27 N CB 0.636 39.080 38.487 -0.072 0.000 1.041 27 N HN 0.375 nan 8.380 nan 0.000 0.510 28 S N -0.842 114.628 115.700 -0.383 0.000 2.552 28 S HA 0.513 4.983 4.470 0.000 0.000 0.272 28 S C -2.219 171.978 174.600 -0.672 0.000 1.150 28 S CA -0.799 57.194 58.200 -0.344 0.000 0.849 28 S CB 0.553 63.651 63.200 -0.169 0.000 1.113 28 S HN 0.358 nan 8.310 nan 0.000 0.458 29 W N 1.650 122.916 121.300 -0.057 0.000 2.962 29 W HA 0.568 5.228 4.660 0.000 0.000 0.341 29 W C -2.486 173.985 176.519 -0.080 0.000 1.155 29 W CA -1.730 55.556 57.345 -0.098 0.000 1.165 29 W CB 0.442 29.852 29.460 -0.083 0.000 1.435 29 W HN 0.485 nan 8.180 nan 0.000 0.546 30 P HA 0.074 nan 4.420 nan 0.000 0.270 30 P C -0.150 177.198 177.300 0.079 0.000 1.227 30 P CA -0.187 62.969 63.100 0.095 0.000 0.788 30 P CB 0.528 32.273 31.700 0.075 0.000 0.926 31 S N -0.031 115.694 115.700 0.041 0.000 2.617 31 S HA 0.219 4.689 4.470 0.000 0.000 0.269 31 S C -0.207 174.397 174.600 0.006 0.000 1.292 31 S CA -0.774 57.441 58.200 0.024 0.000 1.010 31 S CB 0.349 63.557 63.200 0.015 0.000 0.944 31 S HN 0.270 nan 8.310 nan 0.000 0.536 32 D N 1.826 122.223 120.400 -0.005 0.000 2.348 32 D HA 0.337 4.977 4.640 0.000 0.000 0.253 32 D C -0.032 176.256 176.300 -0.021 0.000 1.161 32 D CA 0.067 54.055 54.000 -0.021 0.000 0.876 32 D CB 1.095 41.880 40.800 -0.026 0.000 1.160 32 D HN 0.597 nan 8.370 nan 0.000 0.459 33 D N 0.765 121.147 120.400 -0.029 0.000 2.662 33 D HA 0.069 4.709 4.640 0.000 0.000 0.132 33 D C 1.173 177.450 176.300 -0.040 0.000 1.465 33 D CA -0.171 53.813 54.000 -0.028 0.000 1.524 33 D CB -0.408 40.380 40.800 -0.020 0.000 1.871 33 D HN 0.411 nan 8.370 nan 0.000 0.213 34 G N 1.119 109.891 108.800 -0.047 0.000 2.518 34 G HA2 0.086 4.046 3.960 0.000 0.000 0.284 34 G HA3 0.086 4.046 3.960 0.000 0.000 0.284 34 G C 0.223 175.074 174.900 -0.082 0.000 1.362 34 G CA -0.082 44.982 45.100 -0.061 0.000 1.065 34 G HN 0.119 nan 8.290 nan 0.000 0.561 35 Q N 0.111 119.848 119.800 -0.104 0.000 2.535 35 Q HA 0.165 4.505 4.340 0.000 0.000 0.228 35 Q C -2.093 173.794 176.000 -0.189 0.000 1.062 35 Q CA -1.098 54.617 55.803 -0.146 0.000 0.967 35 Q CB -0.028 28.608 28.738 -0.170 0.000 1.273 35 Q HN 0.238 nan 8.270 nan 0.000 0.554 36 P HA 0.084 nan 4.420 nan 0.000 0.269 36 P C -0.711 176.413 177.300 -0.294 0.000 1.217 36 P CA 0.300 63.247 63.100 -0.255 0.000 0.783 36 P CB 0.467 31.991 31.700 -0.294 0.000 0.898 37 G N -0.345 108.434 108.800 -0.035 0.000 2.442 37 G HA2 0.339 4.299 3.960 0.000 0.000 0.296 37 G HA3 0.339 4.299 3.960 0.000 0.000 0.296 37 G C -1.444 173.461 174.900 0.009 0.000 1.564 37 G CA -0.616 44.516 45.100 0.054 0.000 0.828 37 G HN 0.324 nan 8.290 nan 0.000 0.571 38 V N 1.010 120.924 119.914 -0.001 0.000 2.585 38 V HA 0.150 4.270 4.120 0.000 0.000 0.296 38 V C 0.826 176.888 176.094 -0.054 0.000 1.035 38 V CA 0.355 62.624 62.300 -0.052 0.000 1.084 38 V CB 1.227 33.036 31.823 -0.023 0.000 0.953 38 V HN 0.733 nan 8.190 nan 0.000 0.483 39 Q N 3.471 123.225 119.800 -0.077 0.000 2.579 39 Q HA 0.509 4.849 4.340 0.000 0.000 0.344 39 Q C 0.560 176.681 176.000 0.202 0.000 0.997 39 Q CA 0.046 55.849 55.803 0.000 0.000 0.991 39 Q CB 0.816 29.555 28.738 0.002 0.000 1.279 39 Q HN 1.011 nan 8.270 nan 0.000 0.420 40 G N 0.163 109.112 108.800 0.250 0.000 2.340 40 G HA2 0.329 4.289 3.960 0.000 0.000 0.300 40 G HA3 0.329 4.289 3.960 0.000 0.000 0.300 40 G C -2.136 173.135 174.900 0.618 0.000 1.488 40 G CA -0.724 44.681 45.100 0.509 0.000 0.878 40 G HN 0.128 nan 8.290 nan 0.000 0.618 41 F N -0.080 120.192 119.950 0.537 0.000 2.923 41 F HA 0.897 5.424 4.527 0.000 0.000 0.323 41 F C -0.540 175.520 175.800 0.434 0.000 1.189 41 F CA 0.184 58.430 58.000 0.410 0.000 0.930 41 F CB 1.662 40.888 39.000 0.376 0.000 1.414 41 F HN 1.440 nan 8.300 nan 0.000 0.496 42 A N 0.476 123.205 122.820 -0.152 0.000 2.609 42 A HA 0.905 5.225 4.320 0.000 0.000 0.291 42 A C -1.094 176.500 177.584 0.017 0.000 1.096 42 A CA -0.145 51.897 52.037 0.008 0.000 0.684 42 A CB 1.413 20.294 19.000 -0.198 0.000 1.282 42 A HN 1.694 nan 8.150 nan 0.000 0.412 43 G N -1.308 107.471 108.800 -0.036 0.000 2.606 43 G HA2 0.578 4.538 3.960 0.000 0.000 0.300 43 G HA3 0.578 4.538 3.960 0.000 0.000 0.300 43 G C -2.201 172.484 174.900 -0.358 0.000 1.360 43 G CA -0.461 44.618 45.100 -0.035 0.000 0.783 43 G HN 0.669 nan 8.290 nan 0.000 0.484 44 Y N 0.489 120.838 120.300 0.082 0.000 2.341 44 Y HA 0.518 5.068 4.550 0.000 0.000 0.338 44 Y C 0.703 176.579 175.900 -0.040 0.000 0.965 44 Y CA -0.734 57.388 58.100 0.037 0.000 1.108 44 Y CB 2.177 40.695 38.460 0.095 0.000 1.180 44 Y HN 0.459 nan 8.280 nan 0.000 0.458 45 K N 1.879 122.280 120.400 0.002 0.000 2.451 45 K HA 0.363 4.683 4.320 0.000 0.000 0.280 45 K C 0.258 176.575 176.600 -0.473 0.000 1.020 45 K CA 0.528 56.712 56.287 -0.172 0.000 1.008 45 K CB 0.684 33.097 32.500 -0.145 0.000 0.917 45 K HN 0.938 nan 8.250 nan 0.000 0.478 46 A N 3.588 125.947 122.820 -0.768 0.000 1.970 46 A HA 0.422 4.742 4.320 0.000 0.000 0.204 46 A C 0.737 177.617 177.584 -1.174 0.000 1.325 46 A CA 1.007 52.065 52.037 -1.632 0.000 0.767 46 A CB 0.175 18.308 19.000 -1.445 0.000 0.949 46 A HN 0.886 nan 8.150 nan 0.000 0.481 47 G N -1.795 106.529 108.800 -0.794 0.000 2.344 47 G HA2 0.441 4.401 3.960 0.000 0.000 0.282 47 G HA3 0.441 4.401 3.960 0.000 0.000 0.282 47 G C -1.263 173.585 174.900 -0.087 0.000 1.281 47 G CA -0.458 44.456 45.100 -0.310 0.000 0.877 47 G HN 0.214 nan 8.290 nan 0.000 0.494 48 M N 0.431 120.140 119.600 0.181 0.000 2.644 48 M HA 0.733 5.213 4.480 0.000 0.000 0.304 48 M C 0.044 176.485 176.300 0.235 0.000 1.215 48 M CA -0.655 54.742 55.300 0.162 0.000 0.871 48 M CB 2.785 35.439 32.600 0.089 0.000 1.740 48 M HN 1.047 nan 8.290 nan 0.000 0.464 49 T N -2.885 111.765 114.554 0.159 0.000 2.665 49 T HA 0.617 4.967 4.350 0.000 0.000 0.303 49 T C -1.309 173.478 174.700 0.145 0.000 1.334 49 T CA -0.988 61.183 62.100 0.117 0.000 1.011 49 T CB 1.689 70.555 68.868 -0.005 0.000 1.573 49 T HN 0.831 nan 8.240 nan 0.000 0.492 50 H N -1.258 117.800 119.070 -0.019 0.000 2.894 50 H HA 0.875 5.431 4.556 0.000 0.000 0.368 50 H C -1.436 173.866 175.328 -0.044 0.000 1.181 50 H CA -1.167 54.876 56.048 -0.008 0.000 1.146 50 H CB 1.432 31.207 29.762 0.022 0.000 1.839 50 H HN 0.770 nan 8.280 nan 0.000 0.557 51 V N 1.091 121.026 119.914 0.034 0.000 3.007 51 V HA 0.493 4.613 4.120 0.000 0.000 0.311 51 V C -1.250 174.903 176.094 0.097 0.000 1.120 51 V CA -0.703 61.575 62.300 -0.036 0.000 0.980 51 V CB 2.118 33.918 31.823 -0.039 0.000 1.033 51 V HN 0.643 nan 8.190 nan 0.000 0.429 52 V N 6.351 126.343 119.914 0.129 0.000 2.394 52 V HA 0.572 4.692 4.120 0.000 0.000 0.282 52 V C -0.337 175.815 176.094 0.097 0.000 1.031 52 V CA -0.401 61.988 62.300 0.149 0.000 0.881 52 V CB 1.131 33.068 31.823 0.190 0.000 0.982 52 V HN 0.704 nan 8.190 nan 0.000 0.451 53 L N 4.715 125.983 121.223 0.076 0.000 2.341 53 L HA 0.595 4.935 4.340 0.000 0.000 0.267 53 L C -0.212 176.687 176.870 0.047 0.000 1.009 53 L CA -0.359 54.513 54.840 0.054 0.000 0.819 53 L CB 2.344 44.431 42.059 0.046 0.000 1.323 53 L HN 0.394 nan 8.230 nan 0.000 0.425 54 V N 3.436 123.372 119.914 0.038 0.000 2.427 54 V HA 0.170 4.290 4.120 0.000 0.000 0.268 54 V C 0.551 176.662 176.094 0.029 0.000 1.046 54 V CA -0.731 61.588 62.300 0.032 0.000 0.970 54 V CB 0.709 32.548 31.823 0.026 0.000 1.001 54 V HN 0.756 nan 8.190 nan 0.000 0.476 55 N N 4.367 123.085 118.700 0.030 0.000 2.223 55 N HA -0.123 4.617 4.740 0.000 0.000 0.271 55 N C 0.709 176.235 175.510 0.027 0.000 1.315 55 N CA 0.580 53.648 53.050 0.031 0.000 0.835 55 N CB 0.724 39.229 38.487 0.029 0.000 1.066 55 N HN 0.761 nan 8.380 nan 0.000 0.486 56 D N 2.611 123.029 120.400 0.029 0.000 2.259 56 D HA -0.075 4.565 4.640 0.000 0.000 0.216 56 D C -0.248 176.071 176.300 0.031 0.000 0.961 56 D CA 0.268 54.284 54.000 0.026 0.000 0.878 56 D CB 0.197 41.011 40.800 0.023 0.000 1.009 56 D HN 0.700 nan 8.370 nan 0.000 0.490 57 E N 1.990 122.214 120.200 0.039 0.000 2.729 57 E HA -0.084 4.266 4.350 0.000 0.000 0.246 57 E C -1.605 175.015 176.600 0.032 0.000 0.984 57 E CA -0.873 55.552 56.400 0.042 0.000 0.951 57 E CB 1.129 30.856 29.700 0.045 0.000 0.914 57 E HN 0.153 nan 8.360 nan 0.000 0.509 58 P HA -0.090 nan 4.420 nan 0.000 0.233 58 P C -0.012 177.301 177.300 0.021 0.000 1.167 58 P CA 0.807 63.921 63.100 0.024 0.000 0.770 58 P CB 0.418 32.132 31.700 0.023 0.000 0.837 59 N N -0.722 117.992 118.700 0.024 0.000 2.205 59 N HA 0.030 4.770 4.740 0.000 0.000 0.201 59 N C 0.367 175.889 175.510 0.020 0.000 1.128 59 N CA 0.166 53.228 53.050 0.020 0.000 0.867 59 N CB 0.472 38.971 38.487 0.020 0.000 0.996 59 N HN 0.053 nan 8.380 nan 0.000 0.503 60 S N 1.472 117.185 115.700 0.022 0.000 2.537 60 S HA 0.317 4.787 4.470 0.000 0.000 0.275 60 S C -1.688 172.923 174.600 0.018 0.000 1.272 60 S CA -1.309 56.904 58.200 0.022 0.000 1.050 60 S CB 1.457 64.673 63.200 0.026 0.000 0.961 60 S HN -0.100 nan 8.310 nan 0.000 0.496 61 P HA 0.072 nan 4.420 nan 0.000 0.228 61 P C 0.479 177.788 177.300 0.015 0.000 1.151 61 P CA 0.764 63.872 63.100 0.014 0.000 0.770 61 P CB 0.124 31.832 31.700 0.013 0.000 0.786 62 R N -0.607 119.903 120.500 0.018 0.000 2.397 62 R HA 0.105 4.445 4.340 0.000 0.000 0.241 62 R C 0.500 176.811 176.300 0.020 0.000 0.914 62 R CA -0.249 55.862 56.100 0.018 0.000 1.071 62 R CB 0.012 30.324 30.300 0.021 0.000 1.116 62 R HN 0.277 nan 8.270 nan 0.000 0.524 63 E N 1.050 121.262 120.200 0.020 0.000 2.820 63 E HA -0.136 4.214 4.350 0.000 0.000 0.251 63 E C 0.642 177.253 176.600 0.018 0.000 0.944 63 E CA 1.152 57.564 56.400 0.020 0.000 0.955 63 E CB 0.070 29.781 29.700 0.019 0.000 0.904 63 E HN 0.431 nan 8.360 nan 0.000 0.513 64 G N 3.738 112.550 108.800 0.019 0.000 2.141 64 G HA2 -0.251 3.709 3.960 0.000 0.000 0.231 64 G HA3 -0.251 3.709 3.960 0.000 0.000 0.231 64 G C 0.067 174.978 174.900 0.019 0.000 0.984 64 G CA 0.296 45.407 45.100 0.018 0.000 0.660 64 G HN 0.483 nan 8.290 nan 0.000 0.525 65 M N 0.231 119.843 119.600 0.021 0.000 2.705 65 M HA 0.464 4.944 4.480 0.000 0.000 0.311 65 M C -0.069 176.248 176.300 0.027 0.000 1.214 65 M CA -0.970 54.343 55.300 0.022 0.000 0.920 65 M CB 1.187 33.799 32.600 0.020 0.000 1.687 65 M HN -0.047 nan 8.290 nan 0.000 0.481 66 E N 2.153 122.370 120.200 0.028 0.000 2.376 66 E HA 0.104 4.454 4.350 0.000 0.000 0.266 66 E C -1.044 175.581 176.600 0.042 0.000 1.009 66 E CA 0.482 56.905 56.400 0.037 0.000 0.902 66 E CB 0.551 30.271 29.700 0.034 0.000 0.972 66 E HN 0.459 nan 8.360 nan 0.000 0.439 67 E N 1.366 121.598 120.200 0.053 0.000 2.274 67 E HA 0.195 4.545 4.350 0.000 0.000 0.269 67 E C -1.299 175.346 176.600 0.074 0.000 0.891 67 E CA -0.362 56.071 56.400 0.055 0.000 0.784 67 E CB 1.302 31.031 29.700 0.047 0.000 1.225 67 E HN 0.199 nan 8.360 nan 0.000 0.412 68 T N 2.461 117.064 114.554 0.082 0.000 2.851 68 T HA 0.330 4.680 4.350 0.000 0.000 0.298 68 T C -0.501 174.256 174.700 0.095 0.000 0.977 68 T CA -0.261 61.909 62.100 0.117 0.000 1.126 68 T CB 0.716 69.654 68.868 0.117 0.000 0.916 68 T HN 0.137 nan 8.240 nan 0.000 0.529 69 V N 6.711 126.693 119.914 0.113 0.000 2.638 69 V HA 0.372 4.492 4.120 0.000 0.000 0.306 69 V C -2.409 173.750 176.094 0.108 0.000 1.052 69 V CA -2.303 60.050 62.300 0.088 0.000 0.885 69 V CB 1.971 33.836 31.823 0.070 0.000 0.999 69 V HN 0.657 nan 8.190 nan 0.000 0.424 70 P HA 0.337 nan 4.420 nan 0.000 0.271 70 P C -0.971 176.374 177.300 0.075 0.000 1.216 70 P CA -0.021 63.132 63.100 0.088 0.000 0.776 70 P CB 0.960 32.691 31.700 0.051 0.000 0.881 71 V N 2.933 122.893 119.914 0.076 0.000 2.808 71 V HA 0.341 4.461 4.120 0.000 0.000 0.308 71 V C -0.356 175.765 176.094 0.045 0.000 1.099 71 V CA -0.357 61.975 62.300 0.054 0.000 0.920 71 V CB 2.688 34.535 31.823 0.041 0.000 1.014 71 V HN 0.437 nan 8.190 nan 0.000 0.425 72 T N 4.009 118.579 114.554 0.027 0.000 2.767 72 T HA 0.473 4.823 4.350 0.000 0.000 0.284 72 T C -0.310 174.375 174.700 -0.024 0.000 0.973 72 T CA -0.271 61.825 62.100 -0.005 0.000 0.996 72 T CB 1.367 70.224 68.868 -0.019 0.000 0.927 72 T HN 0.357 nan 8.240 nan 0.000 0.456 73 V N 5.771 125.627 119.914 -0.098 0.000 2.432 73 V HA 0.381 4.501 4.120 0.000 0.000 0.271 73 V C 0.091 176.076 176.094 -0.180 0.000 1.046 73 V CA -0.407 61.806 62.300 -0.145 0.000 0.945 73 V CB 0.325 31.988 31.823 -0.267 0.000 0.992 73 V HN 0.755 nan 8.190 nan 0.000 0.471 74 I N 4.382 124.944 120.570 -0.013 0.000 2.406 74 I HA 0.382 4.552 4.170 0.000 0.000 0.290 74 I C 0.238 176.433 176.117 0.130 0.000 0.999 74 I CA -0.527 60.800 61.300 0.045 0.000 1.124 74 I CB 1.881 40.006 38.000 0.209 0.000 1.289 74 I HN 0.552 nan 8.210 nan 0.000 0.441 75 E N 4.817 125.096 120.200 0.133 0.000 2.180 75 E HA 0.157 4.507 4.350 0.000 0.000 0.283 75 E C -0.266 176.487 176.600 0.255 0.000 1.061 75 E CA -0.084 56.445 56.400 0.215 0.000 0.861 75 E CB 0.781 30.628 29.700 0.246 0.000 1.056 75 E HN 0.564 nan 8.360 nan 0.000 0.407 76 T N 1.022 115.713 114.554 0.229 0.000 3.390 76 T HA 0.327 4.677 4.350 0.000 0.000 0.315 76 T C -2.527 172.345 174.700 0.286 0.000 1.799 76 T CA -2.104 60.169 62.100 0.288 0.000 1.553 76 T CB 0.345 69.343 68.868 0.217 0.000 1.002 76 T HN 0.101 nan 8.240 nan 0.000 0.715 77 P HA 0.291 nan 4.420 nan 0.000 0.272 77 P C -2.548 174.893 177.300 0.236 0.000 1.254 77 P CA -1.287 61.923 63.100 0.183 0.000 0.795 77 P CB -0.403 31.385 31.700 0.146 0.000 1.022 78 P HA 0.161 nan 4.420 nan 0.000 0.269 78 P C -0.293 177.006 177.300 -0.001 0.000 1.209 78 P CA 0.712 63.894 63.100 0.137 0.000 0.776 78 P CB 0.316 32.056 31.700 0.066 0.000 0.876 79 M N 2.188 121.686 119.600 -0.169 0.000 2.849 79 M HA 0.493 4.973 4.480 0.000 0.000 0.299 79 M C 0.221 176.370 176.300 -0.251 0.000 1.223 79 M CA -0.827 54.248 55.300 -0.375 0.000 0.856 79 M CB 1.450 33.661 32.600 -0.650 0.000 1.680 79 M HN 0.040 nan 8.290 nan 0.000 0.506 80 R N 0.779 121.119 120.500 -0.268 0.000 2.435 80 R HA 0.501 4.841 4.340 0.000 0.000 0.308 80 R C -1.211 175.131 176.300 0.071 0.000 0.975 80 R CA -0.571 55.491 56.100 -0.062 0.000 0.867 80 R CB 1.242 31.444 30.300 -0.163 0.000 1.171 80 R HN 0.788 nan 8.270 nan 0.000 0.470 81 A N 3.113 126.022 122.820 0.149 0.000 2.539 81 A HA 0.140 4.460 4.320 0.000 0.000 0.306 81 A C 1.119 178.664 177.584 -0.065 0.000 1.392 81 A CA -0.314 51.697 52.037 -0.042 0.000 1.060 81 A CB 0.257 19.081 19.000 -0.293 0.000 1.134 81 A HN 0.544 nan 8.150 nan 0.000 0.542 82 V N 1.882 121.766 119.914 -0.050 0.000 3.129 82 V HA 0.378 4.498 4.120 0.000 0.000 0.259 82 V C 1.024 176.864 176.094 -0.424 0.000 1.116 82 V CA 1.886 64.141 62.300 -0.075 0.000 1.127 82 V CB -0.390 31.515 31.823 0.136 0.000 0.742 82 V HN 1.103 nan 8.190 nan 0.000 0.474 83 A N -0.357 122.130 122.820 -0.556 0.000 2.610 83 A HA 0.652 4.972 4.320 0.000 0.000 0.291 83 A C -1.789 175.548 177.584 -0.410 0.000 1.086 83 A CA -0.415 51.172 52.037 -0.748 0.000 0.677 83 A CB 1.553 19.508 19.000 -1.742 0.000 1.278 83 A HN 0.040 nan 8.150 nan 0.000 0.414 84 L N 1.629 122.674 121.223 -0.296 0.000 2.316 84 L HA 0.630 4.970 4.340 0.000 0.000 0.280 84 L C -0.213 176.594 176.870 -0.104 0.000 1.006 84 L CA -0.263 54.480 54.840 -0.161 0.000 0.836 84 L CB 0.951 42.944 42.059 -0.110 0.000 1.221 84 L HN 0.962 nan 8.230 nan 0.000 0.418 85 R N 4.314 124.766 120.500 -0.081 0.000 2.407 85 R HA 0.800 5.140 4.340 0.000 0.000 0.303 85 R C -1.074 175.195 176.300 -0.052 0.000 0.981 85 R CA -0.332 55.726 56.100 -0.069 0.000 0.905 85 R CB 1.662 31.914 30.300 -0.079 0.000 1.099 85 R HN 0.779 nan 8.270 nan 0.000 0.459 86 A N 3.925 126.688 122.820 -0.096 0.000 2.337 86 A HA 0.522 4.842 4.320 0.000 0.000 0.329 86 A C -1.682 175.816 177.584 -0.144 0.000 1.146 86 A CA -0.575 51.440 52.037 -0.036 0.000 0.800 86 A CB 0.810 19.804 19.000 -0.010 0.000 1.220 86 A HN 0.717 nan 8.150 nan 0.000 0.472 87 Y N 0.664 120.965 120.300 0.002 0.000 2.377 87 Y HA 0.456 5.006 4.550 0.000 0.000 0.339 87 Y C 0.618 176.529 175.900 0.018 0.000 1.011 87 Y CA -0.402 57.709 58.100 0.017 0.000 1.093 87 Y CB 1.757 40.227 38.460 0.017 0.000 1.201 87 Y HN 0.816 nan 8.280 nan 0.000 0.455 88 E N 1.222 121.511 120.200 0.149 0.000 2.202 88 E HA 0.379 4.729 4.350 0.000 0.000 0.272 88 E C -1.438 175.231 176.600 0.114 0.000 0.951 88 E CA -1.059 55.404 56.400 0.105 0.000 0.813 88 E CB 1.380 31.123 29.700 0.070 0.000 1.151 88 E HN 0.372 nan 8.360 nan 0.000 0.398 89 D N 2.185 122.634 120.400 0.083 0.000 2.308 89 D HA 0.221 4.861 4.640 0.000 0.000 0.251 89 D C -0.285 176.045 176.300 0.050 0.000 1.127 89 D CA 0.225 54.264 54.000 0.065 0.000 0.876 89 D CB 1.648 42.473 40.800 0.042 0.000 1.176 89 D HN 0.618 nan 8.370 nan 0.000 0.446 90 T N -1.332 113.248 114.554 0.044 0.000 2.841 90 T HA 0.433 4.783 4.350 0.000 0.000 0.296 90 T C -2.295 172.357 174.700 -0.079 0.000 1.166 90 T CA -1.728 60.382 62.100 0.016 0.000 1.007 90 T CB 1.830 70.756 68.868 0.096 0.000 1.253 90 T HN -0.145 nan 8.240 nan 0.000 0.511 91 P HA 0.012 nan 4.420 nan 0.000 0.222 91 P C 0.011 176.950 177.300 -0.601 0.000 1.142 91 P CA 1.088 63.895 63.100 -0.488 0.000 0.788 91 P CB -0.230 31.028 31.700 -0.738 0.000 0.767 92 Y N -1.705 118.615 120.300 0.032 0.000 2.658 92 Y HA 0.479 5.029 4.550 0.000 0.000 0.276 92 Y C 1.543 177.468 175.900 0.041 0.000 1.167 92 Y CA -0.075 58.045 58.100 0.034 0.000 1.230 92 Y CB 0.052 38.532 38.460 0.034 0.000 1.144 92 Y HN -0.060 nan 8.280 nan 0.000 0.529 93 G N 0.490 109.347 108.800 0.095 0.000 2.548 93 G HA2 -0.179 3.781 3.960 0.000 0.000 0.208 93 G HA3 -0.179 3.781 3.960 0.000 0.000 0.208 93 G C -0.913 174.055 174.900 0.113 0.000 1.308 93 G CA -1.095 44.060 45.100 0.091 0.000 0.924 93 G HN 0.152 nan 8.290 nan 0.000 0.540 94 Q N 0.257 120.128 119.800 0.118 0.000 2.293 94 Q HA 0.608 4.948 4.340 0.000 0.000 0.251 94 Q C 0.304 176.461 176.000 0.262 0.000 0.930 94 Q CA 0.050 55.958 55.803 0.176 0.000 0.893 94 Q CB 1.161 29.973 28.738 0.124 0.000 1.215 94 Q HN 0.498 nan 8.270 nan 0.000 0.425 95 R N 2.324 122.994 120.500 0.283 0.000 2.673 95 R HA 0.404 4.744 4.340 0.000 0.000 0.281 95 R C -2.718 173.619 176.300 0.061 0.000 0.991 95 R CA -2.275 53.949 56.100 0.207 0.000 0.896 95 R CB 1.693 32.071 30.300 0.130 0.000 1.201 95 R HN 0.385 nan 8.270 nan 0.000 0.457 96 P HA -0.023 nan 4.420 nan 0.000 0.264 96 P C -0.088 177.104 177.300 -0.179 0.000 1.193 96 P CA 0.276 63.128 63.100 -0.414 0.000 0.763 96 P CB 0.709 32.240 31.700 -0.280 0.000 0.810 97 L N 2.922 124.040 121.223 -0.174 0.000 2.356 97 L HA 0.214 4.554 4.340 0.000 0.000 0.193 97 L C 0.420 177.270 176.870 -0.035 0.000 1.087 97 L CA 1.171 55.975 54.840 -0.060 0.000 0.817 97 L CB 0.281 42.324 42.059 -0.027 0.000 1.035 97 L HN 0.460 nan 8.230 nan 0.000 0.482 98 T N -2.836 111.695 114.554 -0.038 0.000 2.718 98 T HA 0.447 4.797 4.350 0.000 0.000 0.306 98 T C -1.298 173.427 174.700 0.041 0.000 1.485 98 T CA -0.900 61.214 62.100 0.024 0.000 0.997 98 T CB 2.165 71.069 68.868 0.060 0.000 1.504 98 T HN 0.061 nan 8.240 nan 0.000 0.497 99 E N -0.110 120.173 120.200 0.139 0.000 2.314 99 E HA 0.624 4.974 4.350 0.000 0.000 0.272 99 E C -1.467 175.319 176.600 0.309 0.000 0.884 99 E CA -1.059 55.447 56.400 0.177 0.000 0.753 99 E CB 2.835 32.713 29.700 0.296 0.000 1.213 99 E HN 0.440 nan 8.360 nan 0.000 0.432 100 V N 2.776 122.807 119.914 0.195 0.000 2.334 100 V HA 0.316 4.436 4.120 0.000 0.000 0.281 100 V C -0.824 175.389 176.094 0.198 0.000 1.016 100 V CA -0.698 61.784 62.300 0.304 0.000 0.832 100 V CB -0.021 31.880 31.823 0.131 0.000 0.999 100 V HN 0.606 nan 8.190 nan 0.000 0.439 101 W N 2.835 124.264 121.300 0.215 0.000 2.365 101 W HA 0.696 5.356 4.660 0.000 0.000 0.410 101 W C 0.989 177.615 176.519 0.179 0.000 1.634 101 W CA -0.167 57.245 57.345 0.111 0.000 1.761 101 W CB 0.864 30.279 29.460 -0.075 0.000 1.485 101 W HN 0.601 nan 8.180 nan 0.000 0.706 102 T N -3.277 111.512 114.554 0.392 0.000 2.718 102 T HA 0.376 4.726 4.350 0.000 0.000 0.267 102 T C -0.042 174.609 174.700 -0.082 0.000 0.957 102 T CA -0.545 61.608 62.100 0.088 0.000 1.025 102 T CB 1.534 70.347 68.868 -0.092 0.000 1.355 102 T HN 0.370 nan 8.240 nan 0.000 0.572 103 D N -0.325 119.892 120.400 -0.305 0.000 2.525 103 D HA 0.106 4.746 4.640 0.000 0.000 0.248 103 D C 0.078 175.966 176.300 -0.687 0.000 1.000 103 D CA 0.281 54.079 54.000 -0.337 0.000 0.923 103 D CB 0.417 41.151 40.800 -0.109 0.000 1.101 103 D HN 0.617 nan 8.370 nan 0.000 0.493 104 E N 0.687 120.544 120.200 -0.571 0.000 2.180 104 E HA 0.322 4.672 4.350 0.000 0.000 0.283 104 E C -0.809 175.482 176.600 -0.516 0.000 1.061 104 E CA 0.094 56.256 56.400 -0.397 0.000 0.861 104 E CB 0.751 30.354 29.700 -0.162 0.000 1.056 104 E HN 0.026 nan 8.360 nan 0.000 0.407 105 F N 0.839 120.865 119.950 0.126 0.000 2.563 105 F HA 0.174 4.701 4.527 0.000 0.000 0.316 105 F C 0.675 176.570 175.800 0.158 0.000 1.076 105 F CA -1.189 56.911 58.000 0.168 0.000 0.921 105 F CB 1.284 40.370 39.000 0.143 0.000 1.209 105 F HN 0.449 nan 8.300 nan 0.000 0.462 106 H N 1.473 120.752 119.070 0.348 0.000 2.897 106 H HA -0.026 4.530 4.556 0.000 0.000 0.347 106 H C 1.247 176.681 175.328 0.176 0.000 1.068 106 H CA 0.864 57.058 56.048 0.243 0.000 1.426 106 H CB 1.545 31.496 29.762 0.315 0.000 1.410 106 H HN 0.845 nan 8.280 nan 0.000 0.597 107 S N 2.857 118.320 115.700 -0.395 0.000 2.441 107 S HA -0.183 4.287 4.470 0.000 0.000 0.242 107 S C 0.831 175.436 174.600 0.008 0.000 1.018 107 S CA 1.712 59.809 58.200 -0.171 0.000 0.988 107 S CB -0.033 63.025 63.200 -0.236 0.000 0.778 107 S HN 0.799 nan 8.310 nan 0.000 0.498 108 E N -0.281 120.047 120.200 0.213 0.000 2.693 108 E HA 0.295 4.645 4.350 0.000 0.000 0.214 108 E C 0.752 177.434 176.600 0.138 0.000 0.990 108 E CA -0.233 56.284 56.400 0.195 0.000 1.047 108 E CB 0.379 30.210 29.700 0.218 0.000 1.039 108 E HN 0.320 nan 8.360 nan 0.000 0.475 109 L N 2.144 123.435 121.223 0.114 0.000 2.456 109 L HA -0.097 4.243 4.340 0.000 0.000 0.224 109 L C 1.538 178.363 176.870 -0.075 0.000 1.148 109 L CA 1.570 56.371 54.840 -0.065 0.000 0.825 109 L CB -0.051 41.938 42.059 -0.117 0.000 0.937 109 L HN 0.120 nan 8.230 nan 0.000 0.450 110 D N -1.567 118.810 120.400 -0.038 0.000 2.336 110 D HA -0.143 4.497 4.640 0.000 0.000 0.229 110 D C 1.668 177.947 176.300 -0.036 0.000 1.061 110 D CA 0.200 54.165 54.000 -0.058 0.000 0.875 110 D CB -0.199 40.573 40.800 -0.047 0.000 0.904 110 D HN 0.369 nan 8.370 nan 0.000 0.525 111 R N -0.452 120.036 120.500 -0.019 0.000 2.300 111 R HA 0.126 4.466 4.340 0.000 0.000 0.199 111 R C 0.910 177.201 176.300 -0.015 0.000 0.920 111 R CA 0.630 56.725 56.100 -0.008 0.000 1.046 111 R CB 0.515 30.821 30.300 0.010 0.000 0.984 111 R HN 0.160 nan 8.270 nan 0.000 0.493 112 T N -0.861 113.675 114.554 -0.030 0.000 3.115 112 T HA 0.256 4.606 4.350 0.000 0.000 0.256 112 T C 0.348 175.026 174.700 -0.037 0.000 0.970 112 T CA 0.011 62.097 62.100 -0.024 0.000 1.010 112 T CB 0.429 69.288 68.868 -0.016 0.000 1.151 112 T HN -0.074 nan 8.240 nan 0.000 0.479 113 L N 0.755 121.939 121.223 -0.066 0.000 2.286 113 L HA 0.677 5.017 4.340 0.000 0.000 0.265 113 L C -1.043 175.747 176.870 -0.133 0.000 1.012 113 L CA -1.263 53.523 54.840 -0.091 0.000 0.818 113 L CB 1.023 43.024 42.059 -0.097 0.000 1.337 113 L HN -0.149 nan 8.230 nan 0.000 0.438 114 D N 1.479 121.780 120.400 -0.165 0.000 2.456 114 D HA 0.262 4.902 4.640 0.000 0.000 0.219 114 D C -0.279 175.849 176.300 -0.287 0.000 1.126 114 D CA -0.122 53.769 54.000 -0.181 0.000 0.890 114 D CB 1.524 42.233 40.800 -0.152 0.000 1.025 114 D HN 0.123 nan 8.370 nan 0.000 0.511 115 V N 3.755 123.475 119.914 -0.323 0.000 2.788 115 V HA 0.005 4.125 4.120 0.000 0.000 0.307 115 V C -1.715 174.110 176.094 -0.447 0.000 1.069 115 V CA -0.922 61.066 62.300 -0.521 0.000 1.173 115 V CB -0.135 31.346 31.823 -0.570 0.000 0.925 115 V HN 0.346 nan 8.190 nan 0.000 0.492 116 P HA 0.161 nan 4.420 nan 0.000 0.268 116 P C 0.365 177.622 177.300 -0.072 0.000 1.204 116 P CA 0.097 63.011 63.100 -0.309 0.000 0.768 116 P CB 0.646 32.135 31.700 -0.351 0.000 0.842 117 E N 0.480 120.658 120.200 -0.037 0.000 2.364 117 E HA 0.065 4.415 4.350 0.000 0.000 0.203 117 E C -0.344 176.290 176.600 0.057 0.000 0.888 117 E CA 0.335 56.751 56.400 0.027 0.000 0.989 117 E CB 0.468 30.166 29.700 -0.003 0.000 0.985 117 E HN 0.504 nan 8.360 nan 0.000 0.499 118 D N 0.141 120.567 120.400 0.044 0.000 2.686 118 D HA 0.267 4.907 4.640 0.000 0.000 0.249 118 D C -1.321 175.050 176.300 0.119 0.000 1.260 118 D CA -0.253 53.787 54.000 0.067 0.000 0.910 118 D CB 1.694 42.513 40.800 0.032 0.000 1.323 118 D HN 0.030 nan 8.370 nan 0.000 0.561 119 H N 0.338 119.421 119.070 0.023 0.000 2.996 119 H HA 0.285 4.841 4.556 0.000 0.000 0.368 119 H C -1.856 173.503 175.328 0.052 0.000 1.185 119 H CA -0.609 55.458 56.048 0.031 0.000 1.160 119 H CB 1.913 31.709 29.762 0.057 0.000 1.820 119 H HN 0.057 nan 8.280 nan 0.000 0.547 120 D N 4.660 124.698 120.400 -0.603 0.000 2.477 120 D HA 0.247 4.887 4.640 0.000 0.000 0.239 120 D C -1.976 173.959 176.300 -0.608 0.000 1.102 120 D CA -2.204 51.537 54.000 -0.432 0.000 0.901 120 D CB 1.690 42.371 40.800 -0.199 0.000 1.026 120 D HN 0.391 nan 8.370 nan 0.000 0.515 121 P HA -0.039 nan 4.420 nan 0.000 0.218 121 P C 0.334 177.600 177.300 -0.057 0.000 1.149 121 P CA 0.952 63.968 63.100 -0.139 0.000 0.817 121 P CB 0.532 32.244 31.700 0.020 0.000 0.785 122 D N -0.864 119.496 120.400 -0.066 0.000 2.194 122 D HA -0.021 4.619 4.640 0.000 0.000 0.204 122 D C 2.024 178.307 176.300 -0.027 0.000 0.964 122 D CA 0.952 54.934 54.000 -0.030 0.000 0.846 122 D CB -0.554 40.231 40.800 -0.025 0.000 0.962 122 D HN 0.027 nan 8.370 nan 0.000 0.490 123 A N 1.088 123.878 122.820 -0.050 0.000 1.898 123 A HA 0.025 4.345 4.320 0.000 0.000 0.216 123 A C 2.264 179.845 177.584 -0.006 0.000 1.181 123 A CA 1.730 53.749 52.037 -0.029 0.000 0.620 123 A CB -0.900 18.075 19.000 -0.042 0.000 0.819 123 A HN 0.229 nan 8.150 nan 0.000 0.442 124 A N -0.261 122.556 122.820 -0.005 0.000 1.858 124 A HA -0.217 4.103 4.320 0.000 0.000 0.216 124 A C 2.056 179.668 177.584 0.045 0.000 1.190 124 A CA 1.894 53.962 52.037 0.053 0.000 0.617 124 A CB -0.658 18.420 19.000 0.130 0.000 0.827 124 A HN 0.662 nan 8.150 nan 0.000 0.443 125 E N -0.375 119.846 120.200 0.034 0.000 2.085 125 E HA -0.265 4.085 4.350 0.000 0.000 0.194 125 E C 2.031 178.648 176.600 0.027 0.000 0.994 125 E CA 1.412 57.830 56.400 0.030 0.000 0.801 125 E CB -0.179 29.534 29.700 0.022 0.000 0.743 125 E HN 0.744 nan 8.360 nan 0.000 0.453 126 E N 0.413 120.625 120.200 0.019 0.000 2.033 126 E HA -0.323 4.027 4.350 0.000 0.000 0.199 126 E C 2.216 178.832 176.600 0.026 0.000 1.011 126 E CA 1.769 58.180 56.400 0.018 0.000 0.815 126 E CB -0.148 29.557 29.700 0.010 0.000 0.755 126 E HN 0.305 nan 8.360 nan 0.000 0.451 127 Q N 0.268 120.084 119.800 0.026 0.000 2.112 127 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 127 Q C 2.255 178.277 176.000 0.038 0.000 0.987 127 Q CA 1.867 57.688 55.803 0.030 0.000 0.858 127 Q CB -0.132 28.624 28.738 0.030 0.000 0.905 127 Q HN 0.413 nan 8.270 nan 0.000 0.420 128 I N 0.238 120.832 120.570 0.040 0.000 2.113 128 I HA -0.324 3.846 4.170 0.000 0.000 0.238 128 I C 2.447 178.605 176.117 0.068 0.000 1.070 128 I CA 1.478 62.805 61.300 0.045 0.000 1.332 128 I CB -0.365 37.656 38.000 0.034 0.000 1.044 128 I HN 0.231 nan 8.210 nan 0.000 0.402 129 R N 0.676 121.217 120.500 0.068 0.000 2.127 129 R HA -0.175 4.165 4.340 0.000 0.000 0.238 129 R C 1.712 178.062 176.300 0.084 0.000 1.134 129 R CA 1.477 57.633 56.100 0.094 0.000 0.975 129 R CB -0.559 29.779 30.300 0.064 0.000 0.865 129 R HN 0.447 nan 8.270 nan 0.000 0.447 130 D N 0.924 121.357 120.400 0.054 0.000 2.178 130 D HA -0.069 4.571 4.640 0.000 0.000 0.202 130 D C 1.857 178.189 176.300 0.053 0.000 0.974 130 D CA 1.294 55.318 54.000 0.039 0.000 0.841 130 D CB -0.094 40.723 40.800 0.028 0.000 0.953 130 D HN 0.254 nan 8.370 nan 0.000 0.478 131 A N 0.547 123.409 122.820 0.071 0.000 1.969 131 A HA -0.219 4.101 4.320 0.000 0.000 0.218 131 A C 2.024 179.685 177.584 0.128 0.000 1.169 131 A CA 1.508 53.592 52.037 0.079 0.000 0.635 131 A CB -0.652 18.389 19.000 0.068 0.000 0.810 131 A HN 0.224 nan 8.150 nan 0.000 0.445 132 H N 0.203 119.282 119.070 0.015 0.000 2.363 132 H HA -0.009 4.547 4.556 0.000 0.000 0.301 132 H C 1.834 177.168 175.328 0.010 0.000 1.074 132 H CA 1.881 57.937 56.048 0.013 0.000 1.354 132 H CB -0.279 29.490 29.762 0.011 0.000 1.397 132 H HN 0.612 nan 8.280 nan 0.000 0.516 133 E N -0.170 120.007 120.200 -0.038 0.000 2.085 133 E HA -0.143 4.207 4.350 0.000 0.000 0.194 133 E C 2.244 178.819 176.600 -0.042 0.000 0.994 133 E CA 0.981 57.315 56.400 -0.110 0.000 0.801 133 E CB -0.132 29.531 29.700 -0.061 0.000 0.743 133 E HN 0.562 nan 8.360 nan 0.000 0.453 134 A N 0.287 123.112 122.820 0.009 0.000 2.067 134 A HA 0.079 4.399 4.320 0.000 0.000 0.219 134 A C 1.797 179.400 177.584 0.032 0.000 1.158 134 A CA 1.091 53.140 52.037 0.019 0.000 0.661 134 A CB -0.477 18.540 19.000 0.029 0.000 0.801 134 A HN 0.366 nan 8.150 nan 0.000 0.452 135 G N -0.836 108.003 108.800 0.065 0.000 2.182 135 G HA2 -0.181 3.779 3.960 0.000 0.000 0.248 135 G HA3 -0.181 3.779 3.960 0.000 0.000 0.248 135 G C -0.050 174.893 174.900 0.072 0.000 1.042 135 G CA 0.406 45.556 45.100 0.084 0.000 0.775 135 G HN 0.455 nan 8.290 nan 0.000 0.501 136 D N -0.771 119.675 120.400 0.076 0.000 2.469 136 D HA 0.157 4.797 4.640 0.000 0.000 0.215 136 D C 0.869 177.209 176.300 0.066 0.000 1.154 136 D CA -0.329 53.708 54.000 0.060 0.000 0.832 136 D CB 0.725 41.556 40.800 0.051 0.000 1.008 136 D HN 0.389 nan 8.370 nan 0.000 0.506 137 L N 1.621 122.888 121.223 0.074 0.000 2.360 137 L HA 0.458 4.798 4.340 0.000 0.000 0.276 137 L C 0.740 177.635 176.870 0.041 0.000 1.121 137 L CA 0.072 54.943 54.840 0.052 0.000 0.845 137 L CB 1.044 43.111 42.059 0.012 0.000 1.143 137 L HN -0.060 nan 8.230 nan 0.000 0.452 138 G N 3.311 112.154 108.800 0.071 0.000 2.557 138 G HA2 0.301 4.261 3.960 0.000 0.000 0.302 138 G HA3 0.301 4.261 3.960 0.000 0.000 0.302 138 G C -0.646 174.282 174.900 0.046 0.000 1.311 138 G CA -0.309 44.832 45.100 0.069 0.000 1.030 138 G HN 0.801 nan 8.290 nan 0.000 0.509 139 D N -1.174 119.226 120.400 -0.000 0.000 2.278 139 D HA -0.013 4.627 4.640 0.000 0.000 0.234 139 D C -0.178 176.134 176.300 0.019 0.000 1.344 139 D CA 0.376 54.350 54.000 -0.042 0.000 0.892 139 D CB 0.432 41.160 40.800 -0.120 0.000 1.204 139 D HN 0.181 nan 8.370 nan 0.000 0.489 140 L N -0.546 120.654 121.223 -0.038 0.000 2.381 140 L HA 0.522 4.862 4.340 0.000 0.000 0.274 140 L C 0.257 177.083 176.870 -0.073 0.000 0.988 140 L CA -0.809 54.023 54.840 -0.013 0.000 0.824 140 L CB 1.797 43.824 42.059 -0.053 0.000 1.263 140 L HN 0.279 nan 8.230 nan 0.000 0.410 141 R N 3.372 123.865 120.500 -0.011 0.000 2.795 141 R HA 0.742 5.082 4.340 0.000 0.000 0.275 141 R C -1.389 174.865 176.300 -0.078 0.000 0.981 141 R CA -0.965 55.083 56.100 -0.087 0.000 0.917 141 R CB 2.651 32.932 30.300 -0.032 0.000 1.202 141 R HN 0.448 nan 8.270 nan 0.000 0.469 142 L N 2.786 123.935 121.223 -0.124 0.000 2.307 142 L HA 0.457 4.797 4.340 0.000 0.000 0.284 142 L C -0.116 176.696 176.870 -0.097 0.000 1.023 142 L CA -1.065 53.694 54.840 -0.136 0.000 0.810 142 L CB 1.351 43.306 42.059 -0.172 0.000 1.231 142 L HN 0.364 nan 8.230 nan 0.000 0.423 143 I N 2.372 122.854 120.570 -0.146 0.000 2.452 143 I HA 0.173 4.343 4.170 0.000 0.000 0.287 143 I C 0.363 176.443 176.117 -0.063 0.000 1.079 143 I CA 0.449 61.687 61.300 -0.102 0.000 1.387 143 I CB 0.712 38.575 38.000 -0.228 0.000 1.404 143 I HN 0.599 nan 8.210 nan 0.000 0.522 144 T N 6.530 121.103 114.554 0.031 0.000 2.908 144 T HA 0.555 4.905 4.350 0.000 0.000 0.290 144 T C -0.370 174.405 174.700 0.125 0.000 1.034 144 T CA -0.504 61.636 62.100 0.067 0.000 1.010 144 T CB 2.034 70.948 68.868 0.075 0.000 1.068 144 T HN 0.686 nan 8.240 nan 0.000 0.481 145 H N -0.503 118.584 119.070 0.028 0.000 2.961 145 H HA 0.626 5.182 4.556 0.000 0.000 0.371 145 H C -0.796 174.515 175.328 -0.028 0.000 1.190 145 H CA -0.862 55.194 56.048 0.014 0.000 1.138 145 H CB 1.244 31.035 29.762 0.048 0.000 1.816 145 H HN 0.696 nan 8.280 nan 0.000 0.551 146 T N -0.851 113.731 114.554 0.047 0.000 2.862 146 T HA 0.464 4.814 4.350 0.000 0.000 0.276 146 T C 0.167 174.905 174.700 0.062 0.000 0.974 146 T CA -0.736 61.353 62.100 -0.017 0.000 0.966 146 T CB 1.205 70.140 68.868 0.111 0.000 1.072 146 T HN 0.372 nan 8.240 nan 0.000 0.538 147 V N 2.465 122.378 119.914 -0.002 0.000 2.271 147 V HA 0.271 4.391 4.120 0.000 0.000 0.259 147 V C -1.850 174.224 176.094 -0.034 0.000 1.030 147 V CA -1.524 60.712 62.300 -0.106 0.000 0.957 147 V CB 0.236 31.955 31.823 -0.173 0.000 1.186 147 V HN 0.701 nan 8.190 nan 0.000 0.471 148 P HA -0.193 nan 4.420 nan 0.000 0.217 148 P C 1.326 178.558 177.300 -0.114 0.000 1.148 148 P CA 1.402 64.408 63.100 -0.158 0.000 0.834 148 P CB 0.376 31.984 31.700 -0.153 0.000 0.783 149 D N -0.994 119.379 120.400 -0.045 0.000 2.158 149 D HA -0.159 4.481 4.640 0.000 0.000 0.197 149 D C 1.860 178.173 176.300 0.021 0.000 0.995 149 D CA 1.384 55.393 54.000 0.015 0.000 0.846 149 D CB -0.595 40.275 40.800 0.117 0.000 0.941 149 D HN 0.039 nan 8.370 nan 0.000 0.456 150 A N -0.479 122.356 122.820 0.026 0.000 2.168 150 A HA 0.064 4.384 4.320 0.000 0.000 0.215 150 A C 0.732 178.334 177.584 0.029 0.000 1.152 150 A CA 0.363 52.427 52.037 0.046 0.000 0.716 150 A CB 0.238 19.276 19.000 0.064 0.000 0.794 150 A HN 0.090 nan 8.150 nan 0.000 0.465 151 V N 0.774 120.679 119.914 -0.015 0.000 2.294 151 V HA 0.190 4.310 4.120 0.000 0.000 0.272 151 V C -1.812 174.230 176.094 -0.086 0.000 1.027 151 V CA -1.056 61.224 62.300 -0.033 0.000 0.823 151 V CB 1.205 32.986 31.823 -0.071 0.000 1.030 151 V HN 0.180 nan 8.190 nan 0.000 0.457 152 P HA -0.087 nan 4.420 nan 0.000 0.216 152 P C 1.794 178.992 177.300 -0.169 0.000 1.153 152 P CA 1.178 64.224 63.100 -0.089 0.000 0.848 152 P CB 0.279 31.947 31.700 -0.054 0.000 0.787 153 S N -0.999 114.537 115.700 -0.273 0.000 2.419 153 S HA -0.049 4.421 4.470 0.000 0.000 0.235 153 S C 0.948 175.286 174.600 -0.438 0.000 1.019 153 S CA 0.663 58.543 58.200 -0.533 0.000 0.982 153 S CB -0.668 61.760 63.200 -1.287 0.000 0.789 153 S HN -0.053 nan 8.310 nan 0.000 0.490 154 V N 3.270 123.005 119.914 -0.298 0.000 2.406 154 V HA 0.169 4.289 4.120 0.000 0.000 0.272 154 V C -1.547 174.439 176.094 -0.180 0.000 1.043 154 V CA -1.489 60.673 62.300 -0.231 0.000 0.915 154 V CB 1.109 32.714 31.823 -0.364 0.000 0.988 154 V HN 0.153 nan 8.190 nan 0.000 0.466 155 P HA -0.084 nan 4.420 nan 0.000 0.219 155 P C 0.449 177.705 177.300 -0.073 0.000 1.150 155 P CA 0.655 63.704 63.100 -0.085 0.000 0.814 155 P CB 0.098 31.763 31.700 -0.058 0.000 0.787 156 K N 0.596 120.946 120.400 -0.084 0.000 2.414 156 K HA 0.062 4.382 4.320 0.000 0.000 0.272 156 K C 0.258 176.820 176.600 -0.062 0.000 0.993 156 K CA 0.345 56.596 56.287 -0.059 0.000 0.964 156 K CB 0.755 33.228 32.500 -0.045 0.000 0.925 156 K HN -0.050 nan 8.250 nan 0.000 0.487 157 K N 0.973 121.361 120.400 -0.021 0.000 2.435 157 K HA 0.047 4.367 4.320 0.000 0.000 0.199 157 K C 0.062 176.674 176.600 0.022 0.000 1.153 157 K CA -0.177 56.112 56.287 0.003 0.000 0.974 157 K CB 0.568 33.083 32.500 0.025 0.000 0.997 157 K HN 0.512 nan 8.250 nan 0.000 0.547 158 K N 3.276 123.687 120.400 0.019 0.000 2.402 158 K HA 0.087 4.407 4.320 0.000 0.000 0.285 158 K C -2.629 173.996 176.600 0.042 0.000 1.054 158 K CA -1.565 54.738 56.287 0.027 0.000 1.001 158 K CB 0.434 32.947 32.500 0.023 0.000 0.946 158 K HN -0.211 nan 8.250 nan 0.000 0.473 159 P HA 0.055 nan 4.420 nan 0.000 0.272 159 P C -1.199 176.167 177.300 0.109 0.000 1.223 159 P CA -0.106 63.053 63.100 0.098 0.000 0.784 159 P CB 0.575 32.324 31.700 0.082 0.000 0.923 160 D N 0.984 121.477 120.400 0.156 0.000 2.280 160 D HA 0.250 4.890 4.640 0.000 0.000 0.236 160 D C -0.474 175.899 176.300 0.121 0.000 1.082 160 D CA -0.092 53.979 54.000 0.118 0.000 0.834 160 D CB 1.178 42.044 40.800 0.109 0.000 1.100 160 D HN -0.033 nan 8.370 nan 0.000 0.486 161 V N 4.319 124.295 119.914 0.104 0.000 2.427 161 V HA 0.545 4.665 4.120 0.000 0.000 0.286 161 V C 0.424 176.575 176.094 0.094 0.000 1.034 161 V CA -0.513 61.860 62.300 0.121 0.000 0.893 161 V CB 1.309 33.202 31.823 0.116 0.000 0.982 161 V HN 0.486 nan 8.190 nan 0.000 0.452 162 M N 2.450 122.111 119.600 0.102 0.000 2.520 162 M HA 0.655 5.135 4.480 0.000 0.000 0.283 162 M C -1.081 175.299 176.300 0.133 0.000 1.237 162 M CA -0.643 54.725 55.300 0.113 0.000 0.885 162 M CB 2.258 34.921 32.600 0.105 0.000 1.727 162 M HN 0.649 nan 8.290 nan 0.000 0.468 163 E N 1.313 121.614 120.200 0.168 0.000 2.249 163 E HA 0.592 4.942 4.350 0.000 0.000 0.280 163 E C -1.262 175.455 176.600 0.194 0.000 1.016 163 E CA -0.163 56.328 56.400 0.151 0.000 0.830 163 E CB 1.366 31.172 29.700 0.177 0.000 1.081 163 E HN 0.745 nan 8.360 nan 0.000 0.395 164 T N 4.376 118.947 114.554 0.028 0.000 2.881 164 T HA 0.267 4.617 4.350 0.000 0.000 0.291 164 T C -0.257 174.120 174.700 -0.537 0.000 0.990 164 T CA -0.676 61.321 62.100 -0.172 0.000 0.976 164 T CB 1.186 70.073 68.868 0.032 0.000 0.970 164 T HN 0.488 nan 8.240 nan 0.000 0.438 165 R N 2.129 121.861 120.500 -1.280 0.000 2.734 165 R HA 0.419 4.759 4.340 0.000 0.000 0.266 165 R C -0.935 175.023 176.300 -0.570 0.000 1.044 165 R CA -0.118 55.384 56.100 -0.996 0.000 1.128 165 R CB 0.306 29.686 30.300 -1.534 0.000 1.010 165 R HN 0.414 nan 8.270 nan 0.000 0.461 166 V N 3.422 123.128 119.914 -0.347 0.000 2.409 166 V HA 0.563 4.683 4.120 0.000 0.000 0.291 166 V C 0.556 176.556 176.094 -0.157 0.000 1.020 166 V CA -0.350 61.832 62.300 -0.198 0.000 0.848 166 V CB 1.424 33.172 31.823 -0.125 0.000 0.990 166 V HN 1.000 nan 8.190 nan 0.000 0.430 167 G N 1.888 110.617 108.800 -0.118 0.000 2.788 167 G HA2 0.922 4.882 3.960 0.000 0.000 0.293 167 G HA3 0.922 4.882 3.960 0.000 0.000 0.293 167 G C -0.055 174.802 174.900 -0.071 0.000 1.305 167 G CA -0.111 44.935 45.100 -0.089 0.000 1.005 167 G HN 1.291 nan 8.290 nan 0.000 0.496 168 G N -1.533 107.227 108.800 -0.067 0.000 2.480 168 G HA2 0.514 4.474 3.960 0.000 0.000 0.109 168 G HA3 0.514 4.474 3.960 0.000 0.000 0.109 168 G C 0.647 175.507 174.900 -0.067 0.000 1.172 168 G CA 0.479 45.532 45.100 -0.078 0.000 1.091 168 G HN 1.506 nan 8.290 nan 0.000 0.464 169 G N 0.282 109.037 108.800 -0.075 0.000 2.913 169 G HA2 0.487 4.447 3.960 0.000 0.000 0.145 169 G HA3 0.487 4.447 3.960 0.000 0.000 0.145 169 G C 1.070 175.946 174.900 -0.040 0.000 1.801 169 G CA 1.533 46.600 45.100 -0.055 0.000 1.033 169 G HN 1.947 nan 8.290 nan 0.000 0.495 170 S N -0.401 115.283 115.700 -0.027 0.000 2.592 170 S HA 0.238 4.708 4.470 0.000 0.000 0.271 170 S C 1.654 176.238 174.600 -0.027 0.000 1.326 170 S CA -0.013 58.181 58.200 -0.011 0.000 1.024 170 S CB 1.547 64.756 63.200 0.015 0.000 0.921 170 S HN 1.202 nan 8.310 nan 0.000 0.527 171 V N 0.343 120.228 119.914 -0.049 0.000 2.287 171 V HA -0.169 3.951 4.120 0.000 0.000 0.248 171 V C 2.245 178.275 176.094 -0.107 0.000 1.053 171 V CA 2.169 64.390 62.300 -0.132 0.000 1.027 171 V CB -1.958 29.686 31.823 -0.299 0.000 0.646 171 V HN 0.847 nan 8.190 nan 0.000 0.447 172 S N 0.347 116.043 115.700 -0.006 0.000 2.359 172 S HA -0.239 4.231 4.470 0.000 0.000 0.224 172 S C 1.815 176.434 174.600 0.032 0.000 1.035 172 S CA 1.913 60.157 58.200 0.074 0.000 1.018 172 S CB -0.649 62.649 63.200 0.163 0.000 0.876 172 S HN 0.726 nan 8.310 nan 0.000 0.448 173 D N 1.159 121.569 120.400 0.018 0.000 2.097 173 D HA -0.113 4.527 4.640 0.000 0.000 0.195 173 D C 2.238 178.549 176.300 0.017 0.000 0.989 173 D CA 1.147 55.151 54.000 0.007 0.000 0.827 173 D CB -0.209 40.581 40.800 -0.017 0.000 0.966 173 D HN 0.544 nan 8.370 nan 0.000 0.456 174 R N 0.913 121.413 120.500 -0.000 0.000 2.189 174 R HA 0.047 4.387 4.340 0.000 0.000 0.218 174 R C 2.480 178.802 176.300 0.036 0.000 1.074 174 R CA 0.449 56.572 56.100 0.039 0.000 0.991 174 R CB -0.716 29.580 30.300 -0.005 0.000 0.883 174 R HN 0.167 nan 8.270 nan 0.000 0.457 175 L N 1.220 122.438 121.223 -0.009 0.000 2.046 175 L HA -0.162 4.178 4.340 0.000 0.000 0.208 175 L C 1.244 178.113 176.870 -0.002 0.000 1.077 175 L CA 1.778 56.604 54.840 -0.023 0.000 0.747 175 L CB -0.286 41.751 42.059 -0.036 0.000 0.896 175 L HN 0.267 nan 8.230 nan 0.000 0.432 176 D N -1.429 118.984 120.400 0.023 0.000 2.149 176 D HA -0.223 4.417 4.640 0.000 0.000 0.201 176 D C 1.891 178.215 176.300 0.039 0.000 0.972 176 D CA 1.172 55.188 54.000 0.026 0.000 0.835 176 D CB -0.141 40.679 40.800 0.034 0.000 0.966 176 D HN 0.491 nan 8.370 nan 0.000 0.476 177 H N 1.254 120.296 119.070 -0.047 0.000 2.353 177 H HA 0.003 4.559 4.556 0.000 0.000 0.300 177 H C 1.871 177.156 175.328 -0.072 0.000 1.090 177 H CA 1.936 57.950 56.048 -0.057 0.000 1.327 177 H CB -0.126 29.598 29.762 -0.064 0.000 1.383 177 H HN 0.045 nan 8.280 nan 0.000 0.508 178 A N 0.638 123.379 122.820 -0.131 0.000 1.858 178 A HA -0.091 4.229 4.320 0.000 0.000 0.216 178 A C 2.608 180.088 177.584 -0.174 0.000 1.190 178 A CA 1.506 53.423 52.037 -0.200 0.000 0.617 178 A CB -1.002 17.927 19.000 -0.119 0.000 0.827 178 A HN 0.463 nan 8.150 nan 0.000 0.443 179 L N -0.384 120.778 121.223 -0.102 0.000 2.079 179 L HA -0.234 4.106 4.340 0.000 0.000 0.210 179 L C 2.231 179.048 176.870 -0.088 0.000 1.081 179 L CA 1.486 56.281 54.840 -0.075 0.000 0.752 179 L CB -0.702 41.337 42.059 -0.035 0.000 0.896 179 L HN 0.413 nan 8.230 nan 0.000 0.433 180 D N 0.333 120.673 120.400 -0.101 0.000 2.087 180 D HA -0.198 4.442 4.640 0.000 0.000 0.192 180 D C 2.213 178.437 176.300 -0.126 0.000 0.993 180 D CA 1.593 55.536 54.000 -0.094 0.000 0.828 180 D CB -0.096 40.657 40.800 -0.078 0.000 0.968 180 D HN 0.301 nan 8.370 nan 0.000 0.448 181 I N 0.997 121.440 120.570 -0.212 0.000 2.052 181 I HA -0.305 3.865 4.170 0.000 0.000 0.235 181 I C 2.624 178.652 176.117 -0.148 0.000 1.046 181 I CA 0.899 62.073 61.300 -0.210 0.000 1.308 181 I CB -0.767 37.038 38.000 -0.326 0.000 1.031 181 I HN -0.111 nan 8.210 nan 0.000 0.395 182 V N 0.986 120.803 119.914 -0.161 0.000 2.233 182 V HA -0.369 3.751 4.120 0.000 0.000 0.256 182 V C 2.563 178.610 176.094 -0.079 0.000 1.069 182 V CA 2.359 64.585 62.300 -0.124 0.000 1.054 182 V CB -1.028 30.718 31.823 -0.127 0.000 0.664 182 V HN 0.458 nan 8.190 nan 0.000 0.453 183 E N 0.293 120.456 120.200 -0.063 0.000 2.068 183 E HA -0.276 4.074 4.350 0.000 0.000 0.207 183 E C 1.922 178.495 176.600 -0.045 0.000 1.032 183 E CA 1.878 58.254 56.400 -0.041 0.000 0.839 183 E CB -0.947 28.734 29.700 -0.032 0.000 0.758 183 E HN 0.720 nan 8.360 nan 0.000 0.457 184 D N -0.672 119.701 120.400 -0.044 0.000 2.177 184 D HA -0.196 4.444 4.640 0.000 0.000 0.189 184 D C 1.632 177.913 176.300 -0.032 0.000 1.002 184 D CA 2.277 56.258 54.000 -0.032 0.000 0.845 184 D CB -0.144 40.641 40.800 -0.025 0.000 0.960 184 D HN 0.475 nan 8.370 nan 0.000 0.447 185 G N -2.803 105.980 108.800 -0.029 0.000 4.491 185 G HA2 0.239 4.199 3.960 0.000 0.000 0.216 185 G HA3 0.239 4.199 3.960 0.000 0.000 0.216 185 G C 0.984 175.892 174.900 0.013 0.000 0.705 185 G CA 0.471 45.558 45.100 -0.021 0.000 0.832 185 G HN 0.636 nan 8.290 nan 0.000 0.602 186 G N 0.239 109.039 108.800 -0.001 0.000 2.176 186 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 186 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 186 G C 0.146 175.133 174.900 0.145 0.000 0.979 186 G CA 0.850 45.953 45.100 0.005 0.000 0.641 186 G HN 0.941 nan 8.290 nan 0.000 0.530 187 E N 1.888 122.170 120.200 0.137 0.000 2.415 187 E HA 0.347 4.697 4.350 0.000 0.000 0.260 187 E C 0.622 177.379 176.600 0.261 0.000 1.016 187 E CA -0.101 56.409 56.400 0.183 0.000 0.924 187 E CB 0.114 29.873 29.700 0.099 0.000 0.961 187 E HN 0.670 nan 8.360 nan 0.000 0.459 188 H N 1.508 120.622 119.070 0.074 0.000 2.977 188 H HA 0.783 5.339 4.556 0.000 0.000 0.350 188 H C -1.392 174.044 175.328 0.181 0.000 1.238 188 H CA -1.014 55.091 56.048 0.094 0.000 1.124 188 H CB 1.011 30.828 29.762 0.093 0.000 1.866 188 H HN 0.419 nan 8.280 nan 0.000 0.550 189 A N 0.755 123.582 122.820 0.013 0.000 2.437 189 A HA 0.468 4.788 4.320 0.000 0.000 0.288 189 A C 1.151 178.258 177.584 -0.794 0.000 1.201 189 A CA -0.450 51.433 52.037 -0.256 0.000 0.795 189 A CB 1.556 20.463 19.000 -0.155 0.000 1.359 189 A HN 0.751 nan 8.150 nan 0.000 0.435 190 M N 0.652 119.591 119.600 -1.102 0.000 2.117 190 M HA -0.150 4.330 4.480 0.000 0.000 0.262 190 M C 1.396 177.439 176.300 -0.428 0.000 1.065 190 M CA 2.141 56.826 55.300 -1.025 0.000 1.114 190 M CB -0.544 31.647 32.600 -0.682 0.000 1.361 190 M HN 0.764 nan 8.290 nan 0.000 0.408 191 N N 0.775 119.291 118.700 -0.306 0.000 2.061 191 N HA -0.199 4.541 4.740 0.000 0.000 0.193 191 N C 1.205 176.628 175.510 -0.143 0.000 1.030 191 N CA 1.935 54.878 53.050 -0.178 0.000 0.856 191 N CB -0.942 37.461 38.487 -0.140 0.000 1.023 191 N HN 0.466 nan 8.380 nan 0.000 0.424 192 D N 0.510 120.826 120.400 -0.139 0.000 2.271 192 D HA -0.097 4.543 4.640 0.000 0.000 0.207 192 D C 1.858 178.093 176.300 -0.107 0.000 0.983 192 D CA 0.772 54.724 54.000 -0.080 0.000 0.878 192 D CB 0.041 40.837 40.800 -0.007 0.000 0.920 192 D HN 0.448 nan 8.370 nan 0.000 0.479 193 I N -2.060 118.404 120.570 -0.178 0.000 3.443 193 I HA 0.052 4.222 4.170 0.000 0.000 0.277 193 I C 0.246 176.055 176.117 -0.514 0.000 1.169 193 I CA 0.075 61.173 61.300 -0.336 0.000 1.419 193 I CB 0.408 38.198 38.000 -0.350 0.000 1.331 193 I HN -0.243 nan 8.210 nan 0.000 0.458 194 F N 0.653 120.511 119.950 -0.152 0.000 2.523 194 F HA 0.608 5.135 4.527 0.000 0.000 0.329 194 F C 0.203 175.913 175.800 -0.149 0.000 1.061 194 F CA -0.798 57.117 58.000 -0.141 0.000 0.967 194 F CB 1.316 40.207 39.000 -0.182 0.000 1.218 194 F HN -0.206 nan 8.300 nan 0.000 0.480 195 R N 1.296 121.849 120.500 0.087 0.000 2.621 195 R HA 0.791 5.131 4.340 0.000 0.000 0.292 195 R C -1.161 175.129 176.300 -0.018 0.000 0.969 195 R CA -0.723 55.376 56.100 -0.002 0.000 0.887 195 R CB 1.565 31.851 30.300 -0.023 0.000 1.180 195 R HN 0.823 nan 8.270 nan 0.000 0.450 196 A N 2.231 125.019 122.820 -0.053 0.000 2.587 196 A HA 0.380 4.700 4.320 0.000 0.000 0.235 196 A C 1.286 178.824 177.584 -0.078 0.000 1.044 196 A CA 1.149 53.144 52.037 -0.070 0.000 0.754 196 A CB -0.616 18.346 19.000 -0.064 0.000 0.968 196 A HN 1.523 nan 8.150 nan 0.000 0.509 197 G N 1.569 110.298 108.800 -0.118 0.000 2.232 197 G HA2 -0.178 3.782 3.960 0.000 0.000 0.226 197 G HA3 -0.178 3.782 3.960 0.000 0.000 0.226 197 G C 0.098 174.834 174.900 -0.273 0.000 0.996 197 G CA 0.348 45.346 45.100 -0.170 0.000 0.626 197 G HN 0.866 nan 8.290 nan 0.000 0.509 198 E N -0.505 119.588 120.200 -0.179 0.000 2.345 198 E HA 0.537 4.887 4.350 0.000 0.000 0.259 198 E C -0.663 175.790 176.600 -0.245 0.000 1.117 198 E CA -0.587 55.728 56.400 -0.142 0.000 0.913 198 E CB 0.702 30.439 29.700 0.062 0.000 1.057 198 E HN 0.353 nan 8.360 nan 0.000 0.432 199 Y N 0.034 120.394 120.300 0.099 0.000 2.320 199 Y HA 0.480 5.030 4.550 0.000 0.000 0.334 199 Y C 0.207 176.189 175.900 0.136 0.000 1.055 199 Y CA -0.663 57.491 58.100 0.090 0.000 1.143 199 Y CB 1.641 40.142 38.460 0.069 0.000 1.193 199 Y HN 0.458 nan 8.280 nan 0.000 0.477 200 A N 2.396 125.372 122.820 0.260 0.000 2.423 200 A HA 0.637 4.957 4.320 0.000 0.000 0.304 200 A C -1.435 176.269 177.584 0.200 0.000 1.104 200 A CA -0.918 51.256 52.037 0.229 0.000 0.757 200 A CB 1.058 20.092 19.000 0.056 0.000 1.313 200 A HN 0.637 nan 8.150 nan 0.000 0.423 201 D N 0.905 121.416 120.400 0.185 0.000 2.233 201 D HA 0.486 5.126 4.640 0.000 0.000 0.240 201 D C -0.701 175.710 176.300 0.185 0.000 1.074 201 D CA 0.083 54.174 54.000 0.151 0.000 0.838 201 D CB 1.793 42.662 40.800 0.114 0.000 1.124 201 D HN 0.158 nan 8.370 nan 0.000 0.475 202 V N 1.411 121.378 119.914 0.089 0.000 2.435 202 V HA 0.734 4.854 4.120 0.000 0.000 0.290 202 V C 0.187 176.243 176.094 -0.065 0.000 1.030 202 V CA -0.739 61.530 62.300 -0.051 0.000 0.881 202 V CB 1.512 33.229 31.823 -0.176 0.000 0.983 202 V HN 0.685 nan 8.190 nan 0.000 0.445 203 A N 3.202 125.910 122.820 -0.185 0.000 2.355 203 A HA 1.042 5.362 4.320 0.000 0.000 0.324 203 A C 0.058 177.445 177.584 -0.328 0.000 1.117 203 A CA -0.065 51.789 52.037 -0.304 0.000 0.785 203 A CB 1.917 20.517 19.000 -0.667 0.000 1.254 203 A HN 1.416 nan 8.150 nan 0.000 0.453 204 G N -0.845 107.797 108.800 -0.264 0.000 2.489 204 G HA2 0.518 4.478 3.960 0.000 0.000 0.291 204 G HA3 0.518 4.478 3.960 0.000 0.000 0.291 204 G C -1.723 173.051 174.900 -0.210 0.000 1.487 204 G CA -0.450 44.505 45.100 -0.243 0.000 0.795 204 G HN 1.009 nan 8.290 nan 0.000 0.513 205 V N 2.103 121.879 119.914 -0.229 0.000 2.385 205 V HA 0.443 4.563 4.120 0.000 0.000 0.269 205 V C 1.332 177.301 176.094 -0.208 0.000 1.043 205 V CA 0.087 62.217 62.300 -0.283 0.000 0.906 205 V CB 0.681 32.218 31.823 -0.477 0.000 0.995 205 V HN 1.137 nan 8.190 nan 0.000 0.467 206 T N 3.392 117.850 114.554 -0.161 0.000 2.724 206 T HA 0.131 4.481 4.350 0.000 0.000 0.324 206 T C 0.162 174.827 174.700 -0.058 0.000 1.071 206 T CA -0.450 61.588 62.100 -0.102 0.000 1.061 206 T CB 0.236 69.053 68.868 -0.085 0.000 0.990 206 T HN 0.586 nan 8.240 nan 0.000 0.543 207 K N 0.856 121.234 120.400 -0.037 0.000 2.401 207 K HA 0.392 4.712 4.320 0.000 0.000 0.278 207 K C 0.858 177.454 176.600 -0.006 0.000 1.018 207 K CA -0.165 56.121 56.287 -0.001 0.000 0.981 207 K CB 0.338 32.828 32.500 -0.017 0.000 0.933 207 K HN 0.797 nan 8.250 nan 0.000 0.477 208 G N 1.861 110.679 108.800 0.031 0.000 2.415 208 G HA2 0.128 4.088 3.960 0.000 0.000 0.269 208 G HA3 0.128 4.088 3.960 0.000 0.000 0.269 208 G C -0.092 174.773 174.900 -0.058 0.000 1.209 208 G CA -0.473 44.613 45.100 -0.023 0.000 0.835 208 G HN 0.624 nan 8.290 nan 0.000 0.534 209 K N 1.419 121.774 120.400 -0.074 0.000 2.501 209 K HA 0.314 4.634 4.320 0.000 0.000 0.204 209 K C 1.336 177.903 176.600 -0.055 0.000 1.067 209 K CA 0.118 56.370 56.287 -0.058 0.000 1.060 209 K CB 1.039 33.506 32.500 -0.055 0.000 0.873 209 K HN 0.935 nan 8.250 nan 0.000 0.540 210 G N 2.028 110.787 108.800 -0.068 0.000 2.582 210 G HA2 -0.372 3.588 3.960 0.000 0.000 0.288 210 G HA3 -0.372 3.588 3.960 0.000 0.000 0.288 210 G C 0.062 174.944 174.900 -0.031 0.000 1.247 210 G CA 0.267 45.334 45.100 -0.055 0.000 0.972 210 G HN 0.318 nan 8.290 nan 0.000 0.557 211 T N -1.034 113.511 114.554 -0.016 0.000 2.832 211 T HA 0.637 4.987 4.350 0.000 0.000 0.296 211 T C -0.186 174.516 174.700 0.004 0.000 0.968 211 T CA 0.093 62.195 62.100 0.003 0.000 1.107 211 T CB 1.768 70.642 68.868 0.010 0.000 0.916 211 T HN 0.751 nan 8.240 nan 0.000 0.517 212 Q N 1.399 121.207 119.800 0.014 0.000 2.456 212 Q HA 0.595 4.935 4.340 0.000 0.000 0.283 212 Q C 0.176 176.202 176.000 0.043 0.000 1.084 212 Q CA -0.765 55.046 55.803 0.014 0.000 0.801 212 Q CB 2.304 31.036 28.738 -0.009 0.000 1.434 212 Q HN 0.993 nan 8.270 nan 0.000 0.419 213 G N 0.657 109.487 108.800 0.051 0.000 2.547 213 G HA2 0.380 4.340 3.960 0.000 0.000 0.291 213 G HA3 0.380 4.340 3.960 0.000 0.000 0.291 213 G C -1.809 173.168 174.900 0.127 0.000 1.211 213 G CA -1.152 43.999 45.100 0.085 0.000 0.950 213 G HN 0.304 nan 8.290 nan 0.000 0.504 214 P HA -0.157 nan 4.420 nan 0.000 0.216 214 P C 2.112 179.543 177.300 0.219 0.000 1.154 214 P CA 0.827 64.095 63.100 0.280 0.000 0.865 214 P CB 0.064 31.875 31.700 0.184 0.000 0.789 215 V N 0.303 120.296 119.914 0.131 0.000 2.233 215 V HA -0.288 3.832 4.120 0.000 0.000 0.247 215 V C 2.541 178.679 176.094 0.074 0.000 1.050 215 V CA 2.260 64.618 62.300 0.097 0.000 1.010 215 V CB -1.022 30.842 31.823 0.069 0.000 0.637 215 V HN 0.162 nan 8.190 nan 0.000 0.444 216 K N -0.272 120.157 120.400 0.048 0.000 2.062 216 K HA -0.142 4.178 4.320 0.000 0.000 0.205 216 K C 2.420 178.998 176.600 -0.037 0.000 1.051 216 K CA 1.228 57.519 56.287 0.007 0.000 0.941 216 K CB -0.109 32.390 32.500 -0.002 0.000 0.719 216 K HN 0.254 nan 8.250 nan 0.000 0.440 217 R N -1.034 119.436 120.500 -0.049 0.000 2.119 217 R HA -0.090 4.250 4.340 0.000 0.000 0.222 217 R C 0.811 176.844 176.300 -0.445 0.000 1.088 217 R CA 1.493 57.449 56.100 -0.240 0.000 0.984 217 R CB 0.062 30.225 30.300 -0.228 0.000 0.884 217 R HN 0.300 nan 8.270 nan 0.000 0.447 218 W N -1.412 119.893 121.300 0.007 0.000 2.725 218 W HA 0.355 5.015 4.660 0.000 0.000 0.336 218 W C 0.695 177.214 176.519 0.000 0.000 1.012 218 W CA 0.289 57.636 57.345 0.003 0.000 1.566 218 W CB 0.949 30.414 29.460 0.008 0.000 1.068 218 W HN 0.238 nan 8.180 nan 0.000 0.546 219 G N 1.776 110.676 108.800 0.167 0.000 2.182 219 G HA2 -0.196 3.764 3.960 0.000 0.000 0.248 219 G HA3 -0.196 3.764 3.960 0.000 0.000 0.248 219 G C -0.026 174.942 174.900 0.113 0.000 1.042 219 G CA 0.011 45.175 45.100 0.107 0.000 0.775 219 G HN 0.389 nan 8.290 nan 0.000 0.501 220 V N -2.766 117.226 119.914 0.130 0.000 2.953 220 V HA 0.690 4.810 4.120 0.000 0.000 0.304 220 V C 0.806 176.941 176.094 0.067 0.000 1.073 220 V CA -0.936 61.419 62.300 0.091 0.000 1.064 220 V CB 1.166 33.040 31.823 0.085 0.000 1.047 220 V HN 0.455 nan 8.190 nan 0.000 0.478 221 Q N 1.388 121.218 119.800 0.049 0.000 2.524 221 Q HA 0.278 4.618 4.340 0.000 0.000 0.246 221 Q C -0.297 175.733 176.000 0.051 0.000 1.063 221 Q CA -0.097 55.733 55.803 0.045 0.000 0.945 221 Q CB 0.633 29.392 28.738 0.035 0.000 1.292 221 Q HN 0.697 nan 8.270 nan 0.000 0.518 222 K N 1.172 121.604 120.400 0.053 0.000 2.090 222 K HA 0.319 4.639 4.320 0.000 0.000 0.249 222 K C -0.108 176.533 176.600 0.069 0.000 0.995 222 K CA -0.826 55.498 56.287 0.062 0.000 0.914 222 K CB 0.753 33.288 32.500 0.058 0.000 1.057 222 K HN 0.349 nan 8.250 nan 0.000 0.462 223 R N 1.688 122.241 120.500 0.089 0.000 2.679 223 R HA 0.091 4.431 4.340 0.000 0.000 0.268 223 R C 0.060 176.429 176.300 0.116 0.000 1.044 223 R CA 0.107 56.273 56.100 0.109 0.000 1.105 223 R CB 0.251 30.644 30.300 0.156 0.000 0.989 223 R HN 0.346 nan 8.270 nan 0.000 0.447 224 K N 0.815 121.302 120.400 0.145 0.000 2.208 224 K HA 0.368 4.688 4.320 0.000 0.000 0.247 224 K C 0.817 177.475 176.600 0.097 0.000 0.953 224 K CA -0.079 56.277 56.287 0.116 0.000 0.837 224 K CB 1.703 34.264 32.500 0.102 0.000 1.131 224 K HN 0.767 nan 8.250 nan 0.000 0.431 225 G N 2.344 111.167 108.800 0.038 0.000 2.672 225 G HA2 -0.440 3.520 3.960 0.000 0.000 0.324 225 G HA3 -0.440 3.520 3.960 0.000 0.000 0.324 225 G C 1.058 175.925 174.900 -0.056 0.000 1.286 225 G CA 1.085 46.175 45.100 -0.017 0.000 1.004 225 G HN 0.693 nan 8.290 nan 0.000 0.548 226 K N -0.326 119.976 120.400 -0.164 0.000 2.152 226 K HA -0.163 4.157 4.320 0.000 0.000 0.206 226 K C 2.202 178.713 176.600 -0.148 0.000 1.048 226 K CA 1.864 58.042 56.287 -0.181 0.000 0.933 226 K CB -0.270 32.075 32.500 -0.257 0.000 0.721 226 K HN 0.647 nan 8.250 nan 0.000 0.447 227 H N -0.782 118.309 119.070 0.035 0.000 2.561 227 H HA -0.016 4.540 4.556 0.000 0.000 0.278 227 H C 1.355 176.735 175.328 0.088 0.000 1.014 227 H CA 1.072 57.147 56.048 0.045 0.000 1.211 227 H CB 0.131 29.902 29.762 0.015 0.000 1.365 227 H HN 0.322 nan 8.280 nan 0.000 0.594 228 A N 0.447 123.355 122.820 0.146 0.000 2.308 228 A HA 0.105 4.425 4.320 0.000 0.000 0.217 228 A C 2.038 179.688 177.584 0.110 0.000 1.216 228 A CA -0.063 52.052 52.037 0.131 0.000 0.864 228 A CB 0.210 19.263 19.000 0.088 0.000 0.902 228 A HN 0.198 nan 8.150 nan 0.000 0.499 229 R N -0.851 119.710 120.500 0.102 0.000 2.476 229 R HA 0.101 4.441 4.340 0.000 0.000 0.276 229 R C 0.833 177.198 176.300 0.108 0.000 0.941 229 R CA -0.030 56.117 56.100 0.079 0.000 1.088 229 R CB 0.287 30.613 30.300 0.043 0.000 1.216 229 R HN 0.314 nan 8.270 nan 0.000 0.533 230 Q N -0.391 119.526 119.800 0.195 0.000 2.432 230 Q HA 0.140 4.480 4.340 0.000 0.000 0.205 230 Q C 1.180 177.350 176.000 0.283 0.000 0.945 230 Q CA 1.125 57.093 55.803 0.275 0.000 0.924 230 Q CB 0.987 29.942 28.738 0.361 0.000 1.016 230 Q HN 0.512 nan 8.270 nan 0.000 0.503 231 G N -1.544 107.355 108.800 0.165 0.000 2.425 231 G HA2 -0.105 3.855 3.960 0.000 0.000 0.177 231 G HA3 -0.105 3.855 3.960 0.000 0.000 0.177 231 G C -0.649 174.002 174.900 -0.415 0.000 0.999 231 G CA -0.724 44.215 45.100 -0.267 0.000 0.723 231 G HN 0.114 nan 8.290 nan 0.000 0.491 232 W N 0.655 121.970 121.300 0.024 0.000 2.538 232 W HA 0.647 5.307 4.660 0.000 0.000 0.322 232 W C 0.529 177.067 176.519 0.030 0.000 1.028 232 W CA -0.734 56.625 57.345 0.023 0.000 1.228 232 W CB 1.266 30.739 29.460 0.021 0.000 1.356 232 W HN 0.047 nan 8.180 nan 0.000 0.452 233 R N 0.868 121.478 120.500 0.183 0.000 2.215 233 R HA 0.159 4.499 4.340 0.000 0.000 0.190 233 R C 1.030 177.398 176.300 0.114 0.000 0.968 233 R CA 0.273 56.450 56.100 0.128 0.000 1.122 233 R CB 0.549 30.891 30.300 0.070 0.000 1.151 233 R HN 0.229 nan 8.270 nan 0.000 0.582 234 R N 1.076 121.637 120.500 0.101 0.000 2.748 234 R HA 0.305 4.645 4.340 0.000 0.000 0.395 234 R C -0.550 175.811 176.300 0.102 0.000 1.128 234 R CA -0.137 56.016 56.100 0.088 0.000 1.042 234 R CB 0.913 31.251 30.300 0.063 0.000 1.392 234 R HN -0.117 nan 8.270 nan 0.000 0.582 235 R N 1.222 121.806 120.500 0.139 0.000 2.670 235 R HA 0.416 4.756 4.340 0.000 0.000 0.289 235 R C 0.343 176.705 176.300 0.104 0.000 0.965 235 R CA -0.828 55.359 56.100 0.145 0.000 0.899 235 R CB 1.961 32.410 30.300 0.248 0.000 1.173 235 R HN 0.136 nan 8.270 nan 0.000 0.456 236 I N -0.956 119.652 120.570 0.063 0.000 3.004 236 I HA 0.216 4.386 4.170 0.000 0.000 0.287 236 I C 1.314 177.419 176.117 -0.021 0.000 1.144 236 I CA -0.046 61.263 61.300 0.016 0.000 1.353 236 I CB 0.656 38.653 38.000 -0.005 0.000 1.417 236 I HN 0.689 nan 8.210 nan 0.000 0.602 237 G N 3.312 112.076 108.800 -0.059 0.000 2.480 237 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 237 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 237 G C 0.499 175.334 174.900 -0.107 0.000 1.200 237 G CA 1.132 46.167 45.100 -0.109 0.000 0.782 237 G HN 1.011 nan 8.290 nan 0.000 0.554 238 N N -1.698 116.955 118.700 -0.078 0.000 2.823 238 N HA 0.205 4.945 4.740 0.000 0.000 0.251 238 N C 0.004 175.478 175.510 -0.059 0.000 1.392 238 N CA -0.719 52.287 53.050 -0.073 0.000 0.864 238 N CB 0.947 39.386 38.487 -0.080 0.000 1.481 238 N HN 0.006 nan 8.380 nan 0.000 0.508 239 L N -0.175 121.015 121.223 -0.055 0.000 2.591 239 L HA 0.366 4.706 4.340 0.000 0.000 0.228 239 L C 1.022 177.861 176.870 -0.051 0.000 1.133 239 L CA 0.419 55.228 54.840 -0.052 0.000 0.880 239 L CB -0.744 41.289 42.059 -0.043 0.000 1.033 239 L HN 0.937 nan 8.230 nan 0.000 0.450 240 G N -0.063 108.709 108.800 -0.047 0.000 2.359 240 G HA2 0.055 4.015 3.960 0.000 0.000 0.314 240 G HA3 0.055 4.015 3.960 0.000 0.000 0.314 240 G C -3.042 171.850 174.900 -0.014 0.000 1.364 240 G CA -0.958 44.123 45.100 -0.032 0.000 0.978 240 G HN -0.169 nan 8.290 nan 0.000 0.615 241 P HA 0.131 nan 4.420 nan 0.000 0.275 241 P C 0.542 177.914 177.300 0.120 0.000 1.266 241 P CA -0.446 62.693 63.100 0.065 0.000 0.793 241 P CB 0.857 32.596 31.700 0.065 0.000 1.074 242 W N 0.782 122.066 121.300 -0.025 0.000 2.338 242 W HA -0.063 4.597 4.660 0.000 0.000 0.304 242 W C -0.155 176.353 176.519 -0.018 0.000 1.212 242 W CA 1.368 58.700 57.345 -0.021 0.000 1.264 242 W CB -0.414 29.034 29.460 -0.019 0.000 1.142 242 W HN 0.308 nan 8.180 nan 0.000 0.512 243 N N 0.436 119.307 118.700 0.286 0.000 2.249 243 N HA 0.205 4.945 4.740 0.000 0.000 0.296 243 N C -2.556 173.003 175.510 0.080 0.000 1.051 243 N CA -1.139 52.003 53.050 0.152 0.000 0.815 243 N CB 1.876 40.414 38.487 0.085 0.000 1.487 243 N HN -0.209 nan 8.380 nan 0.000 0.475 244 P HA 0.087 nan 4.420 nan 0.000 0.268 244 P C -0.281 177.060 177.300 0.067 0.000 1.205 244 P CA -0.077 63.054 63.100 0.053 0.000 0.771 244 P CB 0.568 32.284 31.700 0.027 0.000 0.858 245 S N 3.308 119.055 115.700 0.077 0.000 4.085 245 S HA 0.135 4.605 4.470 0.000 0.000 0.189 245 S C 0.651 175.269 174.600 0.029 0.000 1.392 245 S CA -0.411 57.831 58.200 0.070 0.000 0.972 245 S CB -0.917 62.339 63.200 0.094 0.000 1.482 245 S HN 0.514 nan 8.310 nan 0.000 0.446 246 R N -1.796 118.713 120.500 0.015 0.000 2.728 246 R HA 0.463 4.803 4.340 0.000 0.000 0.274 246 R C -2.000 174.295 176.300 -0.008 0.000 1.032 246 R CA -0.982 55.118 56.100 0.002 0.000 0.866 246 R CB 0.547 30.851 30.300 0.005 0.000 1.263 246 R HN -0.005 nan 8.270 nan 0.000 0.475 247 V N 2.158 122.063 119.914 -0.015 0.000 2.406 247 V HA 0.366 4.486 4.120 0.000 0.000 0.272 247 V C 0.628 176.706 176.094 -0.027 0.000 1.043 247 V CA -0.572 61.713 62.300 -0.025 0.000 0.915 247 V CB 1.066 32.873 31.823 -0.027 0.000 0.988 247 V HN 0.546 nan 8.190 nan 0.000 0.466 248 R N 2.529 123.008 120.500 -0.036 0.000 2.594 248 R HA 0.130 4.470 4.340 0.000 0.000 0.272 248 R C 1.481 177.748 176.300 -0.056 0.000 1.074 248 R CA 0.375 56.451 56.100 -0.040 0.000 1.105 248 R CB 0.836 31.110 30.300 -0.043 0.000 1.008 248 R HN 0.908 nan 8.270 nan 0.000 0.472 249 S N -0.188 115.484 115.700 -0.047 0.000 2.547 249 S HA -0.115 4.355 4.470 0.000 0.000 0.235 249 S C 1.513 176.050 174.600 -0.105 0.000 0.980 249 S CA 1.198 59.366 58.200 -0.053 0.000 0.941 249 S CB -0.208 62.980 63.200 -0.020 0.000 0.763 249 S HN 0.812 nan 8.310 nan 0.000 0.532 250 T N -0.036 114.446 114.554 -0.120 0.000 3.081 250 T HA 0.194 4.544 4.350 0.000 0.000 0.255 250 T C 0.706 175.239 174.700 -0.279 0.000 1.113 250 T CA 0.232 62.225 62.100 -0.179 0.000 1.082 250 T CB -0.756 68.043 68.868 -0.115 0.000 0.939 250 T HN 0.519 nan 8.240 nan 0.000 0.506 251 V N 1.586 121.356 119.914 -0.241 0.000 2.530 251 V HA 0.463 4.583 4.120 0.000 0.000 0.282 251 V C -2.544 173.297 176.094 -0.422 0.000 1.048 251 V CA -2.550 59.591 62.300 -0.266 0.000 0.997 251 V CB 0.597 32.325 31.823 -0.157 0.000 0.987 251 V HN 0.101 nan 8.190 nan 0.000 0.477 252 P HA 0.199 nan 4.420 nan 0.000 0.265 252 P C -0.748 176.363 177.300 -0.314 0.000 1.222 252 P CA 0.373 62.981 63.100 -0.820 0.000 0.767 252 P CB 0.452 31.841 31.700 -0.518 0.000 0.801 253 Q N 0.731 120.440 119.800 -0.152 0.000 2.528 253 Q HA 0.266 4.606 4.340 0.000 0.000 0.289 253 Q C -0.042 176.125 176.000 0.278 0.000 1.091 253 Q CA -1.029 54.826 55.803 0.086 0.000 0.797 253 Q CB 1.834 30.599 28.738 0.044 0.000 1.466 253 Q HN 0.474 nan 8.270 nan 0.000 0.436 254 Q N 0.228 120.138 119.800 0.183 0.000 2.524 254 Q HA 0.393 4.733 4.340 0.000 0.000 0.246 254 Q C -0.356 175.741 176.000 0.162 0.000 1.063 254 Q CA 0.993 56.894 55.803 0.163 0.000 0.945 254 Q CB 0.547 29.346 28.738 0.101 0.000 1.292 254 Q HN 0.806 nan 8.270 nan 0.000 0.518 255 G N 1.234 110.107 108.800 0.120 0.000 2.356 255 G HA2 -0.051 3.909 3.960 0.000 0.000 0.288 255 G HA3 -0.051 3.909 3.960 0.000 0.000 0.288 255 G C -1.536 173.410 174.900 0.076 0.000 1.302 255 G CA -0.835 44.329 45.100 0.106 0.000 0.887 255 G HN 0.541 nan 8.290 nan 0.000 0.521 256 Q N 0.810 120.661 119.800 0.084 0.000 2.274 256 Q HA 0.438 4.778 4.340 0.000 0.000 0.280 256 Q C 0.256 176.312 176.000 0.094 0.000 1.047 256 Q CA 0.956 56.803 55.803 0.074 0.000 0.907 256 Q CB 0.763 29.566 28.738 0.109 0.000 1.171 256 Q HN 0.990 nan 8.270 nan 0.000 0.381 257 T N -0.128 114.431 114.554 0.009 0.000 2.879 257 T HA 0.721 5.071 4.350 0.000 0.000 0.290 257 T C 0.004 174.608 174.700 -0.160 0.000 0.993 257 T CA 0.161 62.261 62.100 -0.000 0.000 0.975 257 T CB 1.629 70.470 68.868 -0.045 0.000 0.981 257 T HN 0.834 nan 8.240 nan 0.000 0.439 258 G N 2.063 110.634 108.800 -0.382 0.000 2.661 258 G HA2 0.229 4.189 3.960 0.000 0.000 0.685 258 G HA3 0.229 4.189 3.960 0.000 0.000 0.685 258 G C -0.377 174.139 174.900 -0.641 0.000 1.298 258 G CA -0.049 44.803 45.100 -0.414 0.000 0.855 258 G HN 2.110 nan 8.290 nan 0.000 0.560 259 Y N 0.000 120.032 120.300 -0.447 0.000 3.234 259 Y HA -0.219 4.331 4.550 0.000 0.000 0.207 259 Y C 0.506 176.221 175.900 -0.308 0.000 1.316 259 Y CA 1.825 59.742 58.100 -0.304 0.000 1.309 259 Y CB -1.730 36.598 38.460 -0.221 0.000 1.408 259 Y HN 0.907 nan 8.280 nan 0.000 0.544 260 H N -0.420 118.577 119.070 -0.121 0.000 2.679 260 H HA 0.453 5.009 4.556 0.000 0.000 0.367 260 H C -0.188 175.041 175.328 -0.166 0.000 1.162 260 H CA -0.762 55.214 56.048 -0.119 0.000 1.181 260 H CB 1.227 30.953 29.762 -0.060 0.000 1.693 260 H HN 0.383 nan 8.280 nan 0.000 0.538 261 Q N 2.427 122.218 119.800 -0.014 0.000 2.288 261 Q HA 0.268 4.608 4.340 0.000 0.000 0.254 261 Q C -0.733 175.256 176.000 -0.018 0.000 0.932 261 Q CA -0.607 55.145 55.803 -0.084 0.000 0.902 261 Q CB 0.606 29.276 28.738 -0.113 0.000 1.203 261 Q HN 0.486 nan 8.270 nan 0.000 0.415 262 R N 2.454 122.922 120.500 -0.052 0.000 2.673 262 R HA 0.415 4.755 4.340 0.000 0.000 0.281 262 R C -1.358 174.917 176.300 -0.041 0.000 0.991 262 R CA -0.658 55.445 56.100 0.004 0.000 0.896 262 R CB 2.383 32.682 30.300 -0.002 0.000 1.201 262 R HN 0.653 nan 8.270 nan 0.000 0.457 263 T N 1.950 116.510 114.554 0.009 0.000 2.842 263 T HA 0.261 4.611 4.350 0.000 0.000 0.308 263 T C -0.359 174.368 174.700 0.045 0.000 1.041 263 T CA -0.464 61.641 62.100 0.009 0.000 0.964 263 T CB 1.149 70.037 68.868 0.033 0.000 0.972 263 T HN 0.336 nan 8.240 nan 0.000 0.460 264 E N 3.133 123.350 120.200 0.030 0.000 2.146 264 E HA 0.372 4.722 4.350 0.000 0.000 0.282 264 E C -0.526 176.105 176.600 0.051 0.000 0.989 264 E CA -0.775 55.646 56.400 0.035 0.000 0.799 264 E CB 0.532 30.237 29.700 0.009 0.000 1.088 264 E HN 0.275 nan 8.360 nan 0.000 0.397 265 L N 3.642 124.894 121.223 0.048 0.000 2.453 265 L HA 0.135 4.475 4.340 0.000 0.000 0.261 265 L C 0.334 177.231 176.870 0.045 0.000 1.179 265 L CA -0.044 54.823 54.840 0.045 0.000 0.813 265 L CB 0.137 42.209 42.059 0.022 0.000 1.110 265 L HN 0.601 nan 8.230 nan 0.000 0.466 266 N N 0.642 119.374 118.700 0.053 0.000 2.686 266 N HA -0.198 4.542 4.740 0.000 0.000 0.261 266 N C -0.712 174.907 175.510 0.181 0.000 1.001 266 N CA 0.655 53.739 53.050 0.057 0.000 0.764 266 N CB -0.934 37.462 38.487 -0.152 0.000 0.898 266 N HN 0.418 nan 8.380 nan 0.000 0.544 267 K N 1.095 121.628 120.400 0.220 0.000 2.262 267 K HA 0.202 4.522 4.320 0.000 0.000 0.282 267 K C 0.812 177.562 176.600 0.249 0.000 1.066 267 K CA -0.400 56.008 56.287 0.202 0.000 0.901 267 K CB 1.598 34.174 32.500 0.127 0.000 1.089 267 K HN 0.269 nan 8.250 nan 0.000 0.476 268 R N 3.606 124.247 120.500 0.236 0.000 2.389 268 R HA 0.167 4.507 4.340 0.000 0.000 0.295 268 R C -0.305 175.967 176.300 -0.045 0.000 1.075 268 R CA -0.339 55.754 56.100 -0.011 0.000 1.005 268 R CB 0.369 30.639 30.300 -0.050 0.000 0.987 268 R HN 0.487 nan 8.270 nan 0.000 0.452 269 L N 6.605 127.756 121.223 -0.120 0.000 2.283 269 L HA 0.125 4.465 4.340 0.000 0.000 0.287 269 L C 1.173 177.990 176.870 -0.089 0.000 1.073 269 L CA -0.540 54.239 54.840 -0.102 0.000 0.822 269 L CB 1.047 43.013 42.059 -0.156 0.000 1.186 269 L HN 0.694 nan 8.230 nan 0.000 0.436 270 I N 1.151 121.696 120.570 -0.042 0.000 2.584 270 I HA 0.064 4.234 4.170 0.000 0.000 0.255 270 I C 0.444 176.551 176.117 -0.017 0.000 1.145 270 I CA 1.085 62.371 61.300 -0.023 0.000 1.462 270 I CB -0.545 37.460 38.000 0.008 0.000 1.102 270 I HN 0.677 nan 8.210 nan 0.000 0.433 271 D N -0.604 119.790 120.400 -0.010 0.000 2.734 271 D HA 0.362 5.002 4.640 0.000 0.000 0.224 271 D C -1.235 175.035 176.300 -0.050 0.000 1.222 271 D CA -0.346 53.649 54.000 -0.009 0.000 0.761 271 D CB 1.490 42.325 40.800 0.058 0.000 1.569 271 D HN -0.073 nan 8.370 nan 0.000 0.477 272 I N 3.028 123.512 120.570 -0.144 0.000 2.411 272 I HA 0.725 4.895 4.170 0.000 0.000 0.284 272 I C 0.810 176.687 176.117 -0.399 0.000 1.012 272 I CA -0.433 60.703 61.300 -0.273 0.000 1.119 272 I CB 1.529 39.390 38.000 -0.232 0.000 1.261 272 I HN 0.418 nan 8.210 nan 0.000 0.448 273 G N 4.664 112.960 108.800 -0.841 0.000 3.247 273 G HA2 0.724 4.684 3.960 0.000 0.000 0.226 273 G HA3 0.724 4.684 3.960 0.000 0.000 0.226 273 G C -1.520 172.872 174.900 -0.847 0.000 1.220 273 G CA -0.312 44.310 45.100 -0.797 0.000 0.875 273 G HN 0.552 nan 8.290 nan 0.000 0.606 274 E N -1.758 118.175 120.200 -0.445 0.000 2.381 274 E HA 0.504 4.854 4.350 0.000 0.000 0.286 274 E C -0.186 176.496 176.600 0.138 0.000 0.960 274 E CA 0.131 56.472 56.400 -0.099 0.000 0.793 274 E CB 1.359 31.015 29.700 -0.074 0.000 1.225 274 E HN 1.826 nan 8.360 nan 0.000 0.420 275 G N 3.220 112.163 108.800 0.237 0.000 2.255 275 G HA2 -0.033 3.927 3.960 0.000 0.000 0.216 275 G HA3 -0.033 3.927 3.960 0.000 0.000 0.216 275 G C -0.932 174.089 174.900 0.200 0.000 1.307 275 G CA 0.111 45.325 45.100 0.190 0.000 1.162 275 G HN 0.729 nan 8.290 nan 0.000 0.494 276 D N -0.611 119.863 120.400 0.123 0.000 2.650 276 D HA 0.331 4.971 4.640 0.000 0.000 0.265 276 D C 0.952 177.247 176.300 -0.007 0.000 1.339 276 D CA 0.268 54.303 54.000 0.057 0.000 0.816 276 D CB 0.561 41.393 40.800 0.054 0.000 1.091 276 D HN 0.488 nan 8.370 nan 0.000 0.483 277 E N 1.044 121.241 120.200 -0.006 0.000 2.110 277 E HA -0.072 4.278 4.350 0.000 0.000 0.193 277 E C -0.630 175.874 176.600 -0.161 0.000 0.988 277 E CA 1.496 57.864 56.400 -0.053 0.000 0.804 277 E CB -0.504 29.210 29.700 0.024 0.000 0.745 277 E HN 0.379 nan 8.360 nan 0.000 0.458 278 P HA -0.004 nan 4.420 nan 0.000 0.230 278 P C -0.034 177.221 177.300 -0.076 0.000 1.168 278 P CA 0.608 63.554 63.100 -0.257 0.000 0.793 278 P CB 0.195 31.600 31.700 -0.493 0.000 0.851 279 T N 1.172 115.712 114.554 -0.024 0.000 2.934 279 T HA 0.060 4.410 4.350 0.000 0.000 0.321 279 T C 0.374 174.922 174.700 -0.253 0.000 1.080 279 T CA 0.556 62.660 62.100 0.006 0.000 1.132 279 T CB 0.458 69.354 68.868 0.048 0.000 1.039 279 T HN -0.224 nan 8.240 nan 0.000 0.543 280 V N 3.475 123.042 119.914 -0.578 0.000 2.612 280 V HA 0.201 4.321 4.120 0.000 0.000 0.301 280 V C 0.258 176.174 176.094 -0.296 0.000 1.046 280 V CA -0.869 61.131 62.300 -0.501 0.000 0.946 280 V CB 1.853 33.211 31.823 -0.774 0.000 1.003 280 V HN 0.853 nan 8.190 nan 0.000 0.459 281 D N 2.913 123.202 120.400 -0.185 0.000 2.455 281 D HA 0.295 4.935 4.640 0.000 0.000 0.241 281 D C 1.130 177.369 176.300 -0.102 0.000 1.138 281 D CA 1.575 55.509 54.000 -0.110 0.000 0.877 281 D CB 1.227 41.985 40.800 -0.070 0.000 1.187 281 D HN 0.973 nan 8.370 nan 0.000 0.451 282 G N 1.348 110.109 108.800 -0.065 0.000 2.253 282 G HA2 -0.092 3.868 3.960 0.000 0.000 0.251 282 G HA3 -0.092 3.868 3.960 0.000 0.000 0.251 282 G C 0.668 175.546 174.900 -0.036 0.000 0.998 282 G CA 0.273 45.348 45.100 -0.043 0.000 0.621 282 G HN 1.377 nan 8.290 nan 0.000 0.524 283 G N -1.302 107.455 108.800 -0.072 0.000 2.719 283 G HA2 0.243 4.203 3.960 0.000 0.000 0.686 283 G HA3 0.243 4.203 3.960 0.000 0.000 0.686 283 G C -0.239 174.646 174.900 -0.026 0.000 1.201 283 G CA -0.152 44.936 45.100 -0.020 0.000 0.768 283 G HN 1.239 nan 8.290 nan 0.000 0.629 284 F N 0.229 120.235 119.950 0.094 0.000 2.578 284 F HA 0.303 4.830 4.527 0.000 0.000 0.376 284 F C 1.661 177.528 175.800 0.112 0.000 1.085 284 F CA 0.114 58.175 58.000 0.102 0.000 1.260 284 F CB 0.833 39.922 39.000 0.147 0.000 1.095 284 F HN 0.370 nan 8.300 nan 0.000 0.573 285 V N 5.550 125.596 119.914 0.221 0.000 2.540 285 V HA -0.075 4.045 4.120 0.000 0.000 0.297 285 V C 0.742 176.944 176.094 0.181 0.000 1.024 285 V CA -0.166 62.224 62.300 0.151 0.000 1.105 285 V CB 0.050 31.930 31.823 0.095 0.000 0.938 285 V HN 0.952 nan 8.190 nan 0.000 0.482 286 N N 2.357 121.141 118.700 0.139 0.000 2.753 286 N HA -0.257 4.483 4.740 0.000 0.000 0.251 286 N C 0.005 175.632 175.510 0.195 0.000 1.097 286 N CA 1.839 54.965 53.050 0.128 0.000 0.786 286 N CB -0.929 37.620 38.487 0.104 0.000 1.137 286 N HN 0.907 nan 8.380 nan 0.000 0.566 287 Y N -0.790 119.559 120.300 0.082 0.000 3.224 287 Y HA 0.511 5.061 4.550 0.000 0.000 0.184 287 Y C 1.430 177.376 175.900 0.076 0.000 0.891 287 Y CA 1.778 59.921 58.100 0.070 0.000 1.736 287 Y CB 0.356 38.862 38.460 0.076 0.000 1.411 287 Y HN 0.145 nan 8.280 nan 0.000 0.402 288 G N 0.423 109.312 108.800 0.147 0.000 2.334 288 G HA2 0.137 4.097 3.960 0.000 0.000 0.249 288 G HA3 0.137 4.097 3.960 0.000 0.000 0.249 288 G C -1.637 173.409 174.900 0.244 0.000 1.327 288 G CA -0.723 44.395 45.100 0.030 0.000 0.979 288 G HN 0.165 nan 8.290 nan 0.000 0.471 289 E N -0.805 119.481 120.200 0.144 0.000 2.195 289 E HA 0.591 4.941 4.350 0.000 0.000 0.271 289 E C -0.864 175.873 176.600 0.228 0.000 0.923 289 E CA -0.832 55.696 56.400 0.215 0.000 0.790 289 E CB 2.948 32.711 29.700 0.104 0.000 1.155 289 E HN 0.318 nan 8.360 nan 0.000 0.402 290 V N 2.136 122.221 119.914 0.286 0.000 2.427 290 V HA 0.281 4.401 4.120 0.000 0.000 0.286 290 V C -0.587 175.598 176.094 0.152 0.000 1.034 290 V CA -0.253 62.181 62.300 0.222 0.000 0.893 290 V CB 1.515 33.460 31.823 0.203 0.000 0.982 290 V HN 0.723 nan 8.190 nan 0.000 0.452 291 D N 2.908 123.394 120.400 0.144 0.000 2.881 291 D HA 0.525 5.165 4.640 0.000 0.000 0.238 291 D C -0.186 176.193 176.300 0.132 0.000 1.368 291 D CA 0.644 54.721 54.000 0.127 0.000 0.871 291 D CB 0.537 41.391 40.800 0.090 0.000 1.516 291 D HN 0.846 nan 8.370 nan 0.000 0.544 292 G N 1.147 110.054 108.800 0.179 0.000 2.348 292 G HA2 0.390 4.350 3.960 0.000 0.000 0.296 292 G HA3 0.390 4.350 3.960 0.000 0.000 0.296 292 G C -3.025 171.978 174.900 0.171 0.000 1.258 292 G CA -0.781 44.407 45.100 0.146 0.000 0.868 292 G HN 0.047 nan 8.290 nan 0.000 0.488 293 P HA 0.396 nan 4.420 nan 0.000 0.267 293 P C -1.237 176.122 177.300 0.097 0.000 1.209 293 P CA 0.478 63.589 63.100 0.018 0.000 0.763 293 P CB 0.076 31.789 31.700 0.022 0.000 0.816 294 Y N -0.123 120.184 120.300 0.011 0.000 2.597 294 Y HA 0.803 5.353 4.550 0.000 0.000 0.340 294 Y C -1.102 174.773 175.900 -0.042 0.000 1.097 294 Y CA -1.161 56.942 58.100 0.005 0.000 1.037 294 Y CB 0.745 39.214 38.460 0.015 0.000 1.305 294 Y HN 0.119 nan 8.280 nan 0.000 0.463 295 T N 3.547 118.229 114.554 0.214 0.000 2.886 295 T HA 0.568 4.918 4.350 0.000 0.000 0.292 295 T C -1.029 173.774 174.700 0.171 0.000 1.012 295 T CA -0.651 61.490 62.100 0.067 0.000 0.982 295 T CB 1.226 69.992 68.868 -0.171 0.000 1.018 295 T HN 0.655 nan 8.240 nan 0.000 0.451 296 L N 3.071 124.373 121.223 0.133 0.000 2.276 296 L HA 0.559 4.899 4.340 0.000 0.000 0.286 296 L C -0.483 176.420 176.870 0.055 0.000 1.024 296 L CA -0.958 53.940 54.840 0.097 0.000 0.826 296 L CB 1.260 43.379 42.059 0.101 0.000 1.211 296 L HN 0.332 nan 8.230 nan 0.000 0.422 297 V N 3.627 123.583 119.914 0.069 0.000 2.439 297 V HA 0.186 4.306 4.120 0.000 0.000 0.282 297 V C 0.484 176.611 176.094 0.056 0.000 1.039 297 V CA -0.814 61.530 62.300 0.073 0.000 0.913 297 V CB 1.667 33.562 31.823 0.121 0.000 0.983 297 V HN 0.632 nan 8.190 nan 0.000 0.460 298 K N 3.760 124.192 120.400 0.054 0.000 2.447 298 K HA 0.392 4.712 4.320 0.000 0.000 0.281 298 K C 0.857 177.492 176.600 0.057 0.000 1.031 298 K CA 1.167 57.488 56.287 0.057 0.000 1.019 298 K CB -0.144 32.398 32.500 0.070 0.000 0.918 298 K HN 1.103 nan 8.250 nan 0.000 0.476 299 G N 2.626 111.455 108.800 0.049 0.000 2.512 299 G HA2 -0.279 3.681 3.960 0.000 0.000 0.240 299 G HA3 -0.279 3.681 3.960 0.000 0.000 0.240 299 G C -0.608 174.306 174.900 0.024 0.000 1.246 299 G CA -0.096 45.026 45.100 0.037 0.000 0.919 299 G HN 0.897 nan 8.290 nan 0.000 0.577 300 S N -1.267 114.440 115.700 0.012 0.000 2.651 300 S HA 0.792 5.262 4.470 0.000 0.000 0.291 300 S C -0.426 174.163 174.600 -0.018 0.000 1.141 300 S CA -0.160 58.037 58.200 -0.005 0.000 1.027 300 S CB 2.303 65.496 63.200 -0.011 0.000 1.043 300 S HN 1.596 nan 8.310 nan 0.000 0.530 301 V N 2.853 122.743 119.914 -0.040 0.000 2.656 301 V HA 0.529 4.649 4.120 0.000 0.000 0.307 301 V C -2.284 173.762 176.094 -0.081 0.000 1.051 301 V CA -1.994 60.264 62.300 -0.070 0.000 0.893 301 V CB 1.988 33.754 31.823 -0.095 0.000 0.999 301 V HN 0.907 nan 8.190 nan 0.000 0.426 302 P HA 0.423 nan 4.420 nan 0.000 0.268 302 P C 0.077 177.316 177.300 -0.102 0.000 1.205 302 P CA 0.767 63.811 63.100 -0.092 0.000 0.771 302 P CB 0.909 32.550 31.700 -0.098 0.000 0.858 303 G N 2.703 111.454 108.800 -0.082 0.000 2.515 303 G HA2 0.010 3.970 3.960 0.000 0.000 0.686 303 G HA3 0.010 3.970 3.960 0.000 0.000 0.686 303 G C -3.348 171.526 174.900 -0.045 0.000 1.274 303 G CA -0.873 44.186 45.100 -0.069 0.000 0.874 303 G HN 0.554 nan 8.290 nan 0.000 0.631 304 P HA 0.393 nan 4.420 nan 0.000 0.283 304 P C -0.747 176.552 177.300 -0.001 0.000 1.278 304 P CA -0.584 62.515 63.100 -0.001 0.000 0.834 304 P CB 1.002 32.717 31.700 0.025 0.000 1.150 305 D N 1.110 121.512 120.400 0.003 0.000 2.443 305 D HA -0.003 4.637 4.640 0.000 0.000 0.239 305 D C 0.822 177.191 176.300 0.114 0.000 1.136 305 D CA 0.660 54.653 54.000 -0.012 0.000 0.879 305 D CB 0.341 41.148 40.800 0.013 0.000 1.195 305 D HN 0.454 nan 8.370 nan 0.000 0.443 306 K N -0.466 120.035 120.400 0.168 0.000 3.595 306 K HA -0.170 4.150 4.320 0.000 0.000 0.264 306 K C 0.637 177.402 176.600 0.274 0.000 1.163 306 K CA 0.625 57.086 56.287 0.290 0.000 1.011 306 K CB -0.651 31.981 32.500 0.220 0.000 1.297 306 K HN 0.371 nan 8.250 nan 0.000 0.520 307 R N 1.622 122.213 120.500 0.152 0.000 2.539 307 R HA 0.229 4.569 4.340 0.000 0.000 0.275 307 R C -0.261 176.064 176.300 0.042 0.000 1.077 307 R CA -0.447 55.717 56.100 0.108 0.000 1.097 307 R CB 0.469 30.780 30.300 0.018 0.000 1.018 307 R HN 0.087 nan 8.270 nan 0.000 0.483 308 L N 5.221 126.418 121.223 -0.044 0.000 2.410 308 L HA 0.132 4.472 4.340 0.000 0.000 0.273 308 L C -0.643 176.043 176.870 -0.306 0.000 1.144 308 L CA 0.177 54.805 54.840 -0.352 0.000 0.863 308 L CB 0.886 42.761 42.059 -0.308 0.000 1.140 308 L HN 0.346 nan 8.230 nan 0.000 0.463 309 V N 3.498 123.194 119.914 -0.364 0.000 2.815 309 V HA 0.734 4.854 4.120 0.000 0.000 0.314 309 V C -0.136 175.700 176.094 -0.430 0.000 1.064 309 V CA -0.981 61.085 62.300 -0.389 0.000 0.952 309 V CB 1.785 33.351 31.823 -0.428 0.000 1.020 309 V HN 0.779 nan 8.190 nan 0.000 0.439 310 R N 2.038 122.277 120.500 -0.434 0.000 2.637 310 R HA 0.682 5.022 4.340 0.000 0.000 0.291 310 R C -1.711 174.516 176.300 -0.121 0.000 0.963 310 R CA -0.370 55.614 56.100 -0.194 0.000 0.901 310 R CB 2.269 32.474 30.300 -0.158 0.000 1.160 310 R HN 0.745 nan 8.270 nan 0.000 0.457 311 F N 1.236 121.388 119.950 0.338 0.000 2.538 311 F HA 0.579 5.106 4.527 0.000 0.000 0.325 311 F C 0.624 176.684 175.800 0.434 0.000 1.066 311 F CA -0.802 57.362 58.000 0.273 0.000 0.946 311 F CB 1.501 40.448 39.000 -0.088 0.000 1.199 311 F HN 0.170 nan 8.300 nan 0.000 0.473 312 R N 2.251 123.046 120.500 0.492 0.000 2.604 312 R HA 0.459 4.799 4.340 0.000 0.000 0.270 312 R C -3.513 173.018 176.300 0.385 0.000 1.052 312 R CA -1.980 54.271 56.100 0.253 0.000 0.902 312 R CB 2.509 32.410 30.300 -0.665 0.000 1.233 312 R HN 0.267 nan 8.270 nan 0.000 0.455 313 P HA 0.044 nan 4.420 nan 0.000 0.267 313 P C -0.663 176.741 177.300 0.174 0.000 1.205 313 P CA 0.179 63.459 63.100 0.299 0.000 0.765 313 P CB 0.772 32.525 31.700 0.089 0.000 0.828 314 A N 3.651 126.589 122.820 0.198 0.000 2.580 314 A HA 0.030 4.350 4.320 0.000 0.000 0.244 314 A C 1.402 179.027 177.584 0.069 0.000 1.045 314 A CA 0.340 52.453 52.037 0.127 0.000 0.761 314 A CB -0.528 18.568 19.000 0.160 0.000 0.962 314 A HN 0.576 nan 8.150 nan 0.000 0.512 315 V N 0.945 120.874 119.914 0.026 0.000 3.541 315 V HA 0.216 4.336 4.120 0.000 0.000 0.267 315 V C 0.827 176.925 176.094 0.006 0.000 1.213 315 V CA 1.125 63.431 62.300 0.010 0.000 1.149 315 V CB -0.960 30.852 31.823 -0.018 0.000 0.822 315 V HN 0.945 nan 8.190 nan 0.000 0.462 316 R N -0.282 120.220 120.500 0.004 0.000 2.684 316 R HA 0.515 4.855 4.340 0.000 0.000 0.252 316 R C -3.271 173.012 176.300 -0.028 0.000 1.628 316 R CA -1.271 54.823 56.100 -0.010 0.000 1.622 316 R CB -0.118 30.172 30.300 -0.016 0.000 1.418 316 R HN 0.261 nan 8.270 nan 0.000 0.697 317 P HA 0.203 nan 4.420 nan 0.000 0.271 317 P C -0.235 177.002 177.300 -0.105 0.000 1.218 317 P CA -0.473 62.577 63.100 -0.083 0.000 0.780 317 P CB 0.838 32.539 31.700 0.001 0.000 0.901 318 N N 0.454 119.042 118.700 -0.187 0.000 2.432 318 N HA 0.035 4.775 4.740 0.000 0.000 0.174 318 N C -0.160 175.287 175.510 -0.106 0.000 1.037 318 N CA 0.910 53.883 53.050 -0.129 0.000 0.892 318 N CB 0.231 38.638 38.487 -0.134 0.000 1.049 318 N HN 0.484 nan 8.380 nan 0.000 0.442 319 D N 0.379 120.683 120.400 -0.161 0.000 2.350 319 D HA 0.185 4.825 4.640 0.000 0.000 0.238 319 D C -0.186 176.170 176.300 0.093 0.000 0.989 319 D CA -0.421 53.561 54.000 -0.030 0.000 0.921 319 D CB 1.675 42.473 40.800 -0.004 0.000 1.297 319 D HN -0.171 nan 8.370 nan 0.000 0.490 320 Q N 0.703 120.571 119.800 0.114 0.000 2.354 320 Q HA 0.308 4.648 4.340 0.000 0.000 0.244 320 Q C -2.443 173.668 176.000 0.185 0.000 0.969 320 Q CA -1.040 54.837 55.803 0.125 0.000 0.885 320 Q CB 0.572 29.354 28.738 0.074 0.000 1.241 320 Q HN 0.039 nan 8.270 nan 0.000 0.461 321 P HA 0.216 nan 4.420 nan 0.000 0.276 321 P C -1.275 176.045 177.300 0.034 0.000 1.230 321 P CA -0.019 63.128 63.100 0.078 0.000 0.776 321 P CB 0.703 32.430 31.700 0.046 0.000 0.888 322 R N 2.582 123.078 120.500 -0.006 0.000 2.494 322 R HA 0.323 4.663 4.340 0.000 0.000 0.284 322 R C -0.317 175.960 176.300 -0.038 0.000 1.525 322 R CA -0.399 55.697 56.100 -0.007 0.000 1.460 322 R CB 0.105 30.412 30.300 0.011 0.000 1.134 322 R HN 0.441 nan 8.270 nan 0.000 0.592 323 L N 2.014 123.218 121.223 -0.032 0.000 2.506 323 L HA 0.015 4.355 4.340 0.000 0.000 0.281 323 L C 0.040 176.889 176.870 -0.034 0.000 1.228 323 L CA 0.182 54.999 54.840 -0.039 0.000 0.850 323 L CB 0.136 42.178 42.059 -0.028 0.000 1.110 323 L HN 0.642 nan 8.230 nan 0.000 0.496 324 D N 0.787 121.163 120.400 -0.040 0.000 3.091 324 D HA -0.137 4.503 4.640 0.000 0.000 0.215 324 D C -2.352 173.934 176.300 -0.022 0.000 1.214 324 D CA 0.070 54.051 54.000 -0.032 0.000 0.870 324 D CB -0.874 39.911 40.800 -0.026 0.000 0.874 324 D HN 0.333 nan 8.370 nan 0.000 0.393 325 P HA 0.056 nan 4.420 nan 0.000 0.272 325 P C -0.202 177.098 177.300 -0.000 0.000 1.223 325 P CA -0.233 62.860 63.100 -0.011 0.000 0.784 325 P CB 0.644 32.336 31.700 -0.014 0.000 0.923 326 E N 1.542 121.747 120.200 0.008 0.000 2.152 326 E HA 0.234 4.584 4.350 0.000 0.000 0.285 326 E C -1.073 175.542 176.600 0.024 0.000 1.043 326 E CA -0.532 55.877 56.400 0.015 0.000 0.839 326 E CB 0.395 30.105 29.700 0.017 0.000 1.069 326 E HN 0.091 nan 8.360 nan 0.000 0.399 327 V N 6.762 126.692 119.914 0.026 0.000 2.348 327 V HA 0.217 4.337 4.120 0.000 0.000 0.270 327 V C 1.114 177.236 176.094 0.048 0.000 1.037 327 V CA -0.299 62.021 62.300 0.033 0.000 0.872 327 V CB 1.102 32.939 31.823 0.023 0.000 1.002 327 V HN 0.768 nan 8.190 nan 0.000 0.464 328 R N 2.833 123.376 120.500 0.071 0.000 2.254 328 R HA 0.184 4.524 4.340 0.000 0.000 0.195 328 R C -0.411 175.996 176.300 0.178 0.000 0.957 328 R CA 0.473 56.631 56.100 0.096 0.000 1.024 328 R CB 0.501 30.850 30.300 0.082 0.000 0.952 328 R HN 0.647 nan 8.270 nan 0.000 0.484 329 Y N -0.719 119.576 120.300 -0.008 0.000 2.521 329 Y HA 0.293 4.843 4.550 0.000 0.000 0.332 329 Y C -1.762 174.105 175.900 -0.055 0.000 1.121 329 Y CA -1.340 56.743 58.100 -0.029 0.000 1.037 329 Y CB 1.659 40.102 38.460 -0.029 0.000 1.330 329 Y HN -0.370 nan 8.280 nan 0.000 0.452 330 V N 4.824 124.220 119.914 -0.864 0.000 2.380 330 V HA 0.321 4.441 4.120 0.000 0.000 0.286 330 V C -0.127 175.296 176.094 -1.120 0.000 1.015 330 V CA -0.843 61.014 62.300 -0.737 0.000 0.834 330 V CB 1.418 33.029 31.823 -0.353 0.000 1.009 330 V HN 0.823 nan 8.190 nan 0.000 0.428 331 S N 4.048 119.092 115.700 -1.093 0.000 2.537 331 S HA 0.164 4.634 4.470 0.000 0.000 0.286 331 S C 0.894 175.247 174.600 -0.411 0.000 1.299 331 S CA -0.041 57.697 58.200 -0.769 0.000 1.067 331 S CB 0.124 62.852 63.200 -0.787 0.000 0.864 331 S HN 0.764 nan 8.310 nan 0.000 0.494 332 N N 2.846 121.399 118.700 -0.245 0.000 2.197 332 N HA 0.075 4.815 4.740 0.000 0.000 0.228 332 N C -0.153 175.283 175.510 -0.124 0.000 1.212 332 N CA -0.182 52.758 53.050 -0.183 0.000 0.883 332 N CB 0.493 38.900 38.487 -0.133 0.000 1.107 332 N HN 0.760 nan 8.380 nan 0.000 0.519 333 E N 1.361 121.517 120.200 -0.073 0.000 2.415 333 E HA 0.008 4.358 4.350 0.000 0.000 0.262 333 E C -0.031 176.528 176.600 -0.067 0.000 1.038 333 E CA 0.072 56.455 56.400 -0.027 0.000 0.921 333 E CB 0.735 30.460 29.700 0.041 0.000 0.950 333 E HN -0.034 nan 8.360 nan 0.000 0.438 334 S N 2.767 118.433 115.700 -0.056 0.000 2.558 334 S HA -0.047 4.423 4.470 0.000 0.000 0.293 334 S C 0.673 175.238 174.600 -0.059 0.000 1.292 334 S CA -0.254 57.904 58.200 -0.071 0.000 1.063 334 S CB 0.265 63.441 63.200 -0.041 0.000 0.831 334 S HN 0.544 nan 8.310 nan 0.000 0.499 335 N N 2.752 121.403 118.700 -0.082 0.000 2.398 335 N HA 0.080 4.820 4.740 0.000 0.000 0.188 335 N C -0.312 175.191 175.510 -0.012 0.000 1.122 335 N CA 0.355 53.379 53.050 -0.043 0.000 0.866 335 N CB 0.190 38.645 38.487 -0.053 0.000 0.970 335 N HN 0.667 nan 8.380 nan 0.000 0.462 336 Q N 0.102 119.892 119.800 -0.016 0.000 2.331 336 Q HA 0.587 4.927 4.340 0.000 0.000 0.257 336 Q C 0.252 176.250 176.000 -0.003 0.000 0.957 336 Q CA -0.515 55.286 55.803 -0.003 0.000 0.923 336 Q CB 1.460 30.195 28.738 -0.004 0.000 1.212 336 Q HN 0.186 nan 8.270 nan 0.000 0.443 337 G N 0.000 108.801 108.800 0.002 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 45.102 45.100 0.003 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925