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 1yhm_1_C DATA FIRST_RESID 2 DATA SEQUENCE ASXERFLSVY DEVQAFLLDQ LQSKYEIDPN RARYLRIXXD TTCLGGKYFR DATA SEQUENCE GXTVVNVAEG FLAVTQHDEA TKERILHDAC VGGWXIEFLQ AHYLVEDDIX DATA SEQUENCE DGSVXRRGKP CWYRFPGVTT QCAINDGIIL KSWTQIXAWH YFADRPFLKD DATA SEQUENCE LLCLFQKVDY ATAVGQXYDV TSXCDSNKLD PEVAQPXTTD FAEFTPAIYK DATA SEQUENCE RIVKYKTTFY TYLLPLVXGL FVSEAAASVE XNLVERVAHL IGEYFQVQDD DATA SEQUENCE VXDCFTPPEQ LGKVGTDIED AKCSWLAVTF LGKANAAQVA EFKANYGDKD DATA SEQUENCE PAKVAVVKRL YSEANLQADF AAYEAEVVRE VESLIEQLKV KSPTFAESVA DATA SEQUENCE VVWEKTHKRK K 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.060 52.037 0.038 0.000 0.836 2 A CB 0.000 19.019 19.000 0.031 0.000 0.831 6 R N 0.639 121.210 120.500 0.119 0.000 2.091 6 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 6 R C 2.171 178.586 176.300 0.191 0.000 1.136 6 R CA 1.568 57.746 56.100 0.129 0.000 0.959 6 R CB -0.305 30.066 30.300 0.119 0.000 0.856 6 R HN 0.025 nan 8.270 nan 0.000 0.437 7 F N 1.388 121.375 119.950 0.062 0.000 2.102 7 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 7 F C 1.954 177.959 175.800 0.342 0.000 1.105 7 F CA 1.499 59.583 58.000 0.141 0.000 1.239 7 F CB -0.394 38.578 39.000 -0.046 0.000 0.991 7 F HN -0.013 nan 8.300 nan 0.000 0.474 8 L N -0.283 121.037 121.223 0.162 0.000 2.046 8 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 8 L C 2.716 179.604 176.870 0.029 0.000 1.077 8 L CA 1.584 56.456 54.840 0.052 0.000 0.747 8 L CB -1.049 41.016 42.059 0.011 0.000 0.896 8 L HN 0.305 nan 8.230 nan 0.000 0.432 9 S N -0.856 114.873 115.700 0.048 0.000 2.419 9 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 9 S C 1.867 176.453 174.600 -0.022 0.000 1.016 9 S CA 1.056 59.270 58.200 0.023 0.000 0.974 9 S CB -0.632 62.594 63.200 0.042 0.000 0.786 9 S HN 0.179 nan 8.310 nan 0.000 0.492 10 V N 0.766 120.658 119.914 -0.036 0.000 2.453 10 V HA -0.099 4.021 4.120 -0.000 0.000 0.247 10 V C 2.171 178.054 176.094 -0.353 0.000 1.048 10 V CA 1.775 63.979 62.300 -0.160 0.000 1.049 10 V CB -1.160 30.573 31.823 -0.151 0.000 0.672 10 V HN 0.611 nan 8.190 nan 0.000 0.457 11 Y N 1.776 121.664 120.300 -0.686 0.000 2.102 11 Y HA -0.342 4.208 4.550 -0.000 0.000 0.280 11 Y C 2.413 177.995 175.900 -0.529 0.000 1.178 11 Y CA 2.283 59.767 58.100 -1.027 0.000 1.146 11 Y CB -0.395 37.362 38.460 -1.171 0.000 0.968 11 Y HN 0.343 nan 8.280 nan 0.000 0.504 12 D N 0.053 120.327 120.400 -0.209 0.000 2.106 12 D HA -0.239 4.401 4.640 -0.000 0.000 0.191 12 D C 1.988 178.164 176.300 -0.206 0.000 0.997 12 D CA 2.108 56.005 54.000 -0.172 0.000 0.834 12 D CB -0.489 40.285 40.800 -0.043 0.000 0.956 12 D HN 0.771 nan 8.370 nan 0.000 0.448 13 E N 0.788 120.899 120.200 -0.147 0.000 2.106 13 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 13 E C 2.325 178.897 176.600 -0.048 0.000 0.984 13 E CA 0.754 57.121 56.400 -0.054 0.000 0.806 13 E CB -0.338 29.384 29.700 0.036 0.000 0.750 13 E HN 0.084 nan 8.360 nan 0.000 0.458 14 V N 1.656 121.450 119.914 -0.201 0.000 2.261 14 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 14 V C 2.737 178.637 176.094 -0.324 0.000 1.047 14 V CA 2.322 64.505 62.300 -0.196 0.000 1.015 14 V CB -0.878 30.670 31.823 -0.459 0.000 0.642 14 V HN 0.308 nan 8.190 nan 0.000 0.446 15 Q N 0.113 119.552 119.800 -0.601 0.000 2.014 15 Q HA -0.286 4.054 4.340 -0.000 0.000 0.207 15 Q C 2.278 178.064 176.000 -0.357 0.000 0.993 15 Q CA 2.537 57.981 55.803 -0.598 0.000 0.850 15 Q CB -0.443 27.864 28.738 -0.717 0.000 0.916 15 Q HN 0.608 nan 8.270 nan 0.000 0.417 16 A N 0.346 123.026 122.820 -0.234 0.000 1.903 16 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 16 A C 1.910 179.432 177.584 -0.103 0.000 1.191 16 A CA 1.782 53.742 52.037 -0.128 0.000 0.638 16 A CB -1.230 17.734 19.000 -0.060 0.000 0.823 16 A HN 0.691 nan 8.150 nan 0.000 0.451 17 F N -0.087 119.748 119.950 -0.192 0.000 2.186 17 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 17 F C 1.735 177.385 175.800 -0.250 0.000 1.090 17 F CA 1.363 59.243 58.000 -0.200 0.000 1.307 17 F CB -0.243 38.647 39.000 -0.184 0.000 1.019 17 F HN 0.130 nan 8.300 nan 0.000 0.489 18 L N 0.319 121.234 121.223 -0.513 0.000 2.056 18 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 18 L C 2.321 178.897 176.870 -0.491 0.000 1.078 18 L CA 1.641 56.075 54.840 -0.677 0.000 0.749 18 L CB -1.278 40.265 42.059 -0.860 0.000 0.901 18 L HN 0.220 nan 8.230 nan 0.000 0.433 19 L N -1.241 119.767 121.223 -0.358 0.000 2.109 19 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 19 L C 2.115 178.890 176.870 -0.158 0.000 1.086 19 L CA 0.657 55.375 54.840 -0.203 0.000 0.760 19 L CB -0.607 41.359 42.059 -0.155 0.000 0.910 19 L HN 0.192 nan 8.230 nan 0.000 0.437 20 D N -0.071 120.215 120.400 -0.190 0.000 2.123 20 D HA -0.252 4.388 4.640 -0.000 0.000 0.196 20 D C 2.134 178.334 176.300 -0.166 0.000 0.992 20 D CA 1.172 55.086 54.000 -0.144 0.000 0.833 20 D CB -0.096 40.633 40.800 -0.117 0.000 0.954 20 D HN 0.337 nan 8.370 nan 0.000 0.455 21 Q N 0.014 119.631 119.800 -0.305 0.000 2.119 21 Q HA -0.077 4.263 4.340 -0.000 0.000 0.201 21 Q C 2.268 178.283 176.000 0.025 0.000 0.972 21 Q CA 0.565 56.230 55.803 -0.229 0.000 0.847 21 Q CB -0.086 28.363 28.738 -0.482 0.000 0.903 21 Q HN 0.277 nan 8.270 nan 0.000 0.433 22 L N 0.664 121.896 121.223 0.015 0.000 2.042 22 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 22 L C 2.846 179.780 176.870 0.108 0.000 1.076 22 L CA 1.676 56.597 54.840 0.136 0.000 0.749 22 L CB -0.506 41.587 42.059 0.057 0.000 0.893 22 L HN 0.418 nan 8.230 nan 0.000 0.432 23 Q N -0.223 119.590 119.800 0.020 0.000 2.016 23 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 23 Q C 2.366 178.359 176.000 -0.012 0.000 0.978 23 Q CA 2.239 58.045 55.803 0.004 0.000 0.833 23 Q CB 0.013 28.741 28.738 -0.018 0.000 0.895 23 Q HN 0.571 nan 8.270 nan 0.000 0.427 24 S N -0.783 114.893 115.700 -0.039 0.000 2.446 24 S HA 0.032 4.502 4.470 -0.000 0.000 0.225 24 S C 1.513 176.052 174.600 -0.103 0.000 1.016 24 S CA 0.498 58.663 58.200 -0.060 0.000 0.943 24 S CB 0.165 63.328 63.200 -0.061 0.000 0.786 24 S HN 0.249 nan 8.310 nan 0.000 0.508 25 K N -0.867 119.445 120.400 -0.145 0.000 2.412 25 K HA 0.239 4.559 4.320 -0.000 0.000 0.202 25 K C -0.037 176.218 176.600 -0.576 0.000 1.102 25 K CA 0.170 56.241 56.287 -0.359 0.000 1.027 25 K CB 0.411 32.639 32.500 -0.453 0.000 0.931 25 K HN 0.434 nan 8.250 nan 0.000 0.557 26 Y N 1.255 121.528 120.300 -0.045 0.000 2.557 26 Y HA 0.173 4.722 4.550 -0.000 0.000 0.247 26 Y C -0.286 175.602 175.900 -0.021 0.000 1.164 26 Y CA -0.357 57.726 58.100 -0.029 0.000 1.218 26 Y CB 0.525 38.973 38.460 -0.021 0.000 1.210 26 Y HN 0.043 nan 8.280 nan 0.000 0.529 27 E N 0.070 120.302 120.200 0.054 0.000 2.722 27 E HA -0.276 4.074 4.350 -0.000 0.000 0.265 27 E C 0.123 176.751 176.600 0.046 0.000 1.081 27 E CA 0.491 56.909 56.400 0.029 0.000 0.781 27 E CB -1.505 28.204 29.700 0.014 0.000 1.372 27 E HN 0.498 nan 8.360 nan 0.000 0.423 28 I N 1.950 122.560 120.570 0.067 0.000 2.754 28 I HA -0.041 4.129 4.170 -0.000 0.000 0.285 28 I C 0.844 176.984 176.117 0.039 0.000 1.166 28 I CA 0.318 61.654 61.300 0.059 0.000 1.417 28 I CB 0.441 38.484 38.000 0.073 0.000 1.382 28 I HN 0.096 nan 8.210 nan 0.000 0.588 29 D N 6.779 127.200 120.400 0.035 0.000 2.225 29 D HA 0.268 4.908 4.640 -0.000 0.000 0.249 29 D C -2.068 174.254 176.300 0.036 0.000 1.052 29 D CA -1.636 52.382 54.000 0.029 0.000 0.909 29 D CB 0.975 41.789 40.800 0.023 0.000 1.186 29 D HN 0.214 nan 8.370 nan 0.000 0.431 30 P HA -0.242 nan 4.420 nan 0.000 0.218 30 P C 0.703 178.035 177.300 0.053 0.000 1.150 30 P CA 1.156 64.277 63.100 0.035 0.000 0.841 30 P CB 0.079 31.796 31.700 0.028 0.000 0.784 31 N N -1.298 117.435 118.700 0.055 0.000 2.207 31 N HA -0.017 4.723 4.740 -0.000 0.000 0.182 31 N C 1.777 177.355 175.510 0.112 0.000 1.020 31 N CA 0.834 53.930 53.050 0.076 0.000 0.858 31 N CB -0.255 38.268 38.487 0.059 0.000 0.991 31 N HN 0.199 nan 8.380 nan 0.000 0.427 32 R N 1.011 121.565 120.500 0.090 0.000 2.092 32 R HA 0.060 4.400 4.340 -0.000 0.000 0.231 32 R C 2.230 178.637 176.300 0.179 0.000 1.119 32 R CA 1.002 57.171 56.100 0.116 0.000 0.970 32 R CB -0.238 30.094 30.300 0.052 0.000 0.864 32 R HN 0.145 nan 8.270 nan 0.000 0.440 33 A N 1.484 124.377 122.820 0.122 0.000 1.883 33 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 33 A C 2.158 179.813 177.584 0.118 0.000 1.186 33 A CA 1.468 53.569 52.037 0.106 0.000 0.624 33 A CB -0.540 18.494 19.000 0.057 0.000 0.822 33 A HN 0.233 nan 8.150 nan 0.000 0.444 34 R N -1.945 118.627 120.500 0.120 0.000 2.080 34 R HA -0.228 4.112 4.340 -0.000 0.000 0.236 34 R C 2.119 178.516 176.300 0.162 0.000 1.137 34 R CA 2.181 58.352 56.100 0.117 0.000 0.943 34 R CB -0.596 29.772 30.300 0.114 0.000 0.846 34 R HN 0.633 nan 8.270 nan 0.000 0.431 35 Y N 1.229 121.587 120.300 0.096 0.000 2.128 35 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 35 Y C 1.987 177.975 175.900 0.146 0.000 1.154 35 Y CA 1.912 60.094 58.100 0.137 0.000 1.149 35 Y CB -0.327 38.214 38.460 0.134 0.000 0.976 35 Y HN 0.064 nan 8.280 nan 0.000 0.505 36 L N -0.118 121.299 121.223 0.324 0.000 2.083 36 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 36 L C 2.786 179.739 176.870 0.139 0.000 1.083 36 L CA 1.373 56.380 54.840 0.279 0.000 0.752 36 L CB -0.611 41.689 42.059 0.402 0.000 0.899 36 L HN 0.204 nan 8.230 nan 0.000 0.433 37 R N 0.638 121.173 120.500 0.058 0.000 2.083 37 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 37 R C 1.287 177.555 176.300 -0.053 0.000 1.137 37 R CA 0.966 57.053 56.100 -0.021 0.000 0.951 37 R CB -0.155 30.139 30.300 -0.010 0.000 0.851 37 R HN 0.226 nan 8.270 nan 0.000 0.434 42 T N 0.478 114.881 114.554 -0.251 0.000 2.857 42 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 42 T C 1.964 176.493 174.700 -0.285 0.000 1.048 42 T CA 2.282 64.228 62.100 -0.256 0.000 1.139 42 T CB -0.293 68.345 68.868 -0.384 0.000 0.874 42 T HN 0.358 nan 8.240 nan 0.000 0.455 43 T N -0.897 113.401 114.554 -0.427 0.000 3.035 43 T HA 0.005 4.355 4.350 -0.000 0.000 0.259 43 T C 2.061 176.655 174.700 -0.177 0.000 1.078 43 T CA 0.558 62.469 62.100 -0.316 0.000 1.132 43 T CB -0.758 67.857 68.868 -0.422 0.000 0.900 43 T HN 0.449 nan 8.240 nan 0.000 0.480 44 C N 0.928 120.124 119.300 -0.174 0.000 2.912 44 C HA 0.559 5.019 4.460 -0.000 0.000 0.274 44 C C 0.837 175.915 174.990 0.146 0.000 1.248 44 C CA -0.891 58.100 59.018 -0.045 0.000 1.694 44 C CB -0.925 26.672 27.740 -0.239 0.000 2.024 44 C HN 0.495 nan 8.230 nan 0.000 0.605 45 L N 0.277 121.519 121.223 0.032 0.000 2.332 45 L HA 0.712 5.052 4.340 -0.000 0.000 0.269 45 L C 1.222 178.096 176.870 0.006 0.000 1.016 45 L CA 0.439 55.343 54.840 0.107 0.000 0.809 45 L CB 0.828 42.870 42.059 -0.027 0.000 1.280 45 L HN 0.323 nan 8.230 nan 0.000 0.447 46 G N 0.411 109.211 108.800 0.001 0.000 2.213 46 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.226 46 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.226 46 G C 0.425 175.204 174.900 -0.202 0.000 0.992 46 G CA -0.212 44.854 45.100 -0.056 0.000 0.632 46 G HN 1.030 nan 8.290 nan 0.000 0.511 47 G N -0.475 108.056 108.800 -0.448 0.000 2.535 47 G HA2 0.494 4.454 3.960 -0.000 0.000 0.282 47 G HA3 0.494 4.454 3.960 -0.000 0.000 0.282 47 G C 0.878 175.379 174.900 -0.665 0.000 1.350 47 G CA 0.288 45.086 45.100 -0.505 0.000 1.039 47 G HN 0.120 nan 8.290 nan 0.000 0.509 48 K N -1.158 118.931 120.400 -0.519 0.000 2.418 48 K HA 0.034 4.354 4.320 -0.000 0.000 0.195 48 K C 0.184 176.625 176.600 -0.265 0.000 1.035 48 K CA 0.036 56.045 56.287 -0.464 0.000 1.003 48 K CB -0.289 31.716 32.500 -0.825 0.000 0.793 48 K HN 0.616 nan 8.250 nan 0.000 0.494 49 Y N -1.366 118.877 120.300 -0.095 0.000 4.538 49 Y HA -0.292 4.258 4.550 -0.000 0.000 0.225 49 Y C 1.139 177.023 175.900 -0.026 0.000 1.074 49 Y CA -0.025 58.051 58.100 -0.040 0.000 1.942 49 Y CB -2.711 35.746 38.460 -0.004 0.000 1.618 49 Y HN -0.053 nan 8.280 nan 0.000 0.642 50 F N -0.176 119.754 119.950 -0.034 0.000 2.085 50 F HA -0.310 4.217 4.527 -0.000 0.000 0.299 50 F C 2.436 178.118 175.800 -0.196 0.000 1.096 50 F CA 2.393 60.326 58.000 -0.111 0.000 1.227 50 F CB -0.832 38.097 39.000 -0.119 0.000 0.983 50 F HN 0.192 nan 8.300 nan 0.000 0.482 51 R N -0.360 120.154 120.500 0.023 0.000 2.062 51 R HA 0.008 4.348 4.340 -0.000 0.000 0.231 51 R C 1.728 177.963 176.300 -0.110 0.000 1.136 51 R CA 0.849 56.895 56.100 -0.090 0.000 0.948 51 R CB -1.104 29.173 30.300 -0.039 0.000 0.845 51 R HN 0.318 nan 8.270 nan 0.000 0.430 55 V N 1.982 121.813 119.914 -0.138 0.000 2.591 55 V HA 0.014 4.134 4.120 -0.000 0.000 0.249 55 V C 2.068 178.125 176.094 -0.061 0.000 1.053 55 V CA 1.661 63.916 62.300 -0.075 0.000 1.068 55 V CB -0.624 31.177 31.823 -0.038 0.000 0.689 55 V HN 0.368 nan 8.190 nan 0.000 0.462 56 V N 1.973 121.818 119.914 -0.115 0.000 2.261 56 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 56 V C 2.497 178.563 176.094 -0.047 0.000 1.047 56 V CA 2.816 65.068 62.300 -0.080 0.000 1.015 56 V CB -1.289 30.441 31.823 -0.154 0.000 0.642 56 V HN 0.634 nan 8.190 nan 0.000 0.446 57 N N 0.288 118.940 118.700 -0.079 0.000 2.036 57 N HA -0.177 4.563 4.740 -0.000 0.000 0.195 57 N C 1.680 177.182 175.510 -0.014 0.000 1.037 57 N CA 1.648 54.663 53.050 -0.059 0.000 0.855 57 N CB -0.887 37.544 38.487 -0.094 0.000 1.033 57 N HN 0.299 nan 8.380 nan 0.000 0.423 58 V N 1.140 121.059 119.914 0.008 0.000 2.231 58 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 58 V C 2.337 178.586 176.094 0.258 0.000 1.058 58 V CA 2.171 64.551 62.300 0.133 0.000 1.022 58 V CB -1.168 30.763 31.823 0.179 0.000 0.640 58 V HN 0.454 nan 8.190 nan 0.000 0.445 59 A N -1.047 121.873 122.820 0.167 0.000 1.933 59 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 59 A C 2.154 179.846 177.584 0.180 0.000 1.175 59 A CA 1.986 54.129 52.037 0.176 0.000 0.628 59 A CB -0.522 18.518 19.000 0.067 0.000 0.814 59 A HN 0.663 nan 8.150 nan 0.000 0.444 60 E N -0.769 119.493 120.200 0.104 0.000 2.038 60 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 60 E C 2.194 178.833 176.600 0.064 0.000 1.000 60 E CA 0.875 57.317 56.400 0.071 0.000 0.803 60 E CB -0.451 29.266 29.700 0.028 0.000 0.750 60 E HN 0.607 nan 8.360 nan 0.000 0.448 61 G N 0.373 109.190 108.800 0.029 0.000 2.503 61 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.221 61 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.221 61 G C 1.145 175.953 174.900 -0.154 0.000 1.131 61 G CA 0.719 45.768 45.100 -0.085 0.000 0.756 61 G HN 0.171 nan 8.290 nan 0.000 0.572 62 F N 0.058 120.041 119.950 0.054 0.000 2.748 62 F HA 0.309 4.836 4.527 -0.000 0.000 0.299 62 F C 2.188 178.048 175.800 0.099 0.000 1.154 62 F CA 0.224 58.268 58.000 0.073 0.000 1.446 62 F CB 0.205 39.251 39.000 0.078 0.000 1.112 62 F HN 0.048 nan 8.300 nan 0.000 0.584 63 L N -1.292 120.057 121.223 0.210 0.000 2.477 63 L HA 0.135 4.475 4.340 -0.000 0.000 0.220 63 L C 2.484 179.425 176.870 0.118 0.000 1.106 63 L CA 0.505 55.464 54.840 0.198 0.000 0.851 63 L CB -0.564 41.587 42.059 0.154 0.000 0.994 63 L HN 0.100 nan 8.230 nan 0.000 0.462 64 A N 0.526 123.380 122.820 0.056 0.000 1.898 64 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 64 A C 1.970 179.559 177.584 0.008 0.000 1.181 64 A CA 1.839 53.886 52.037 0.016 0.000 0.620 64 A CB -0.532 18.455 19.000 -0.021 0.000 0.819 64 A HN 0.272 nan 8.150 nan 0.000 0.442 65 V N -3.022 116.892 119.914 0.000 0.000 3.596 65 V HA 0.281 4.401 4.120 -0.000 0.000 0.289 65 V C 0.096 176.198 176.094 0.014 0.000 1.336 65 V CA 0.481 62.776 62.300 -0.008 0.000 1.137 65 V CB -0.759 31.039 31.823 -0.042 0.000 0.966 65 V HN 0.268 nan 8.190 nan 0.000 0.428 66 T N 1.371 115.946 114.554 0.035 0.000 2.848 66 T HA 0.521 4.871 4.350 -0.000 0.000 0.285 66 T C -0.612 173.976 174.700 -0.186 0.000 0.995 66 T CA -0.273 61.790 62.100 -0.063 0.000 0.970 66 T CB 1.957 70.823 68.868 -0.004 0.000 0.976 66 T HN 0.520 nan 8.240 nan 0.000 0.441 67 Q N 2.979 122.616 119.800 -0.271 0.000 2.311 67 Q HA 0.229 4.569 4.340 -0.000 0.000 0.272 67 Q C -0.912 174.816 176.000 -0.454 0.000 1.012 67 Q CA 0.645 56.311 55.803 -0.228 0.000 0.891 67 Q CB 0.323 28.974 28.738 -0.144 0.000 1.201 67 Q HN 0.714 nan 8.270 nan 0.000 0.391 68 H N 2.209 121.300 119.070 0.034 0.000 3.042 68 H HA 0.232 4.788 4.556 -0.000 0.000 0.346 68 H C -0.848 174.498 175.328 0.031 0.000 1.294 68 H CA -0.726 55.344 56.048 0.036 0.000 1.141 68 H CB 1.161 30.950 29.762 0.045 0.000 1.872 68 H HN 0.793 nan 8.280 nan 0.000 0.541 69 D N 0.491 121.004 120.400 0.189 0.000 2.300 69 D HA -0.104 4.536 4.640 -0.000 0.000 0.235 69 D C 1.198 177.549 176.300 0.085 0.000 1.338 69 D CA 0.582 54.645 54.000 0.104 0.000 0.903 69 D CB 1.182 42.028 40.800 0.077 0.000 1.180 69 D HN 0.617 nan 8.370 nan 0.000 0.485 70 E N 0.180 120.414 120.200 0.057 0.000 2.033 70 E HA -0.062 4.288 4.350 -0.000 0.000 0.189 70 E C 1.855 178.477 176.600 0.037 0.000 0.979 70 E CA 1.317 57.745 56.400 0.046 0.000 0.802 70 E CB -0.340 29.381 29.700 0.036 0.000 0.763 70 E HN 0.468 nan 8.360 nan 0.000 0.449 71 A N -0.426 122.413 122.820 0.031 0.000 1.986 71 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 71 A C 2.328 179.919 177.584 0.013 0.000 1.171 71 A CA 2.224 54.273 52.037 0.019 0.000 0.640 71 A CB -0.837 18.173 19.000 0.017 0.000 0.811 71 A HN 0.345 nan 8.150 nan 0.000 0.451 72 T N -1.027 113.535 114.554 0.014 0.000 2.983 72 T HA 0.009 4.359 4.350 -0.000 0.000 0.250 72 T C 1.927 176.582 174.700 -0.075 0.000 1.037 72 T CA 1.089 63.167 62.100 -0.037 0.000 1.142 72 T CB -0.069 68.789 68.868 -0.017 0.000 0.876 72 T HN 0.487 nan 8.240 nan 0.000 0.455 73 K N 1.009 121.401 120.400 -0.013 0.000 2.044 73 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 73 K C 2.362 178.978 176.600 0.027 0.000 1.049 73 K CA 1.187 57.480 56.287 0.010 0.000 0.927 73 K CB -0.040 32.494 32.500 0.057 0.000 0.713 73 K HN 0.198 nan 8.250 nan 0.000 0.443 74 E N 0.428 120.650 120.200 0.038 0.000 2.047 74 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 74 E C 2.023 178.674 176.600 0.084 0.000 0.987 74 E CA 0.891 57.327 56.400 0.061 0.000 0.799 74 E CB -0.173 29.555 29.700 0.046 0.000 0.752 74 E HN 0.243 nan 8.360 nan 0.000 0.449 75 R N 0.657 121.188 120.500 0.052 0.000 2.080 75 R HA -0.121 4.219 4.340 -0.000 0.000 0.236 75 R C 2.511 178.884 176.300 0.121 0.000 1.137 75 R CA 1.398 57.544 56.100 0.075 0.000 0.943 75 R CB -0.412 29.911 30.300 0.038 0.000 0.846 75 R HN 0.139 nan 8.270 nan 0.000 0.431 76 I N 0.881 121.483 120.570 0.054 0.000 2.226 76 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 76 I C 2.140 178.306 176.117 0.083 0.000 1.100 76 I CA 0.833 62.159 61.300 0.043 0.000 1.374 76 I CB -0.196 37.772 38.000 -0.054 0.000 1.057 76 I HN 0.207 nan 8.210 nan 0.000 0.413 77 L N -0.112 121.165 121.223 0.090 0.000 2.056 77 L HA -0.241 4.099 4.340 -0.000 0.000 0.207 77 L C 2.566 179.521 176.870 0.141 0.000 1.078 77 L CA 1.847 56.749 54.840 0.104 0.000 0.749 77 L CB -1.247 40.869 42.059 0.094 0.000 0.901 77 L HN 0.314 nan 8.230 nan 0.000 0.433 78 H N -0.111 119.006 119.070 0.078 0.000 2.293 78 H HA -0.167 4.389 4.556 -0.000 0.000 0.300 78 H C 1.656 177.054 175.328 0.117 0.000 1.082 78 H CA 1.953 58.043 56.048 0.070 0.000 1.308 78 H CB 0.213 29.995 29.762 0.034 0.000 1.375 78 H HN 0.288 nan 8.280 nan 0.000 0.495 79 D N 0.433 121.044 120.400 0.350 0.000 2.149 79 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 79 D C 2.206 178.712 176.300 0.343 0.000 1.001 79 D CA 1.407 55.702 54.000 0.493 0.000 0.849 79 D CB -0.536 40.504 40.800 0.400 0.000 0.939 79 D HN 0.479 nan 8.370 nan 0.000 0.449 80 A N 0.059 122.985 122.820 0.176 0.000 1.873 80 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 80 A C 2.540 180.215 177.584 0.153 0.000 1.186 80 A CA 1.402 53.508 52.037 0.115 0.000 0.616 80 A CB -0.953 18.086 19.000 0.064 0.000 0.823 80 A HN 0.379 nan 8.150 nan 0.000 0.442 81 C N -1.215 118.177 119.300 0.154 0.000 2.432 81 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 81 C C 2.767 177.937 174.990 0.301 0.000 1.249 81 C CA 1.063 60.246 59.018 0.275 0.000 1.725 81 C CB -1.236 26.612 27.740 0.179 0.000 2.028 81 C HN 0.460 nan 8.230 nan 0.000 0.477 82 V N 1.393 121.364 119.914 0.095 0.000 2.287 82 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 82 V C 2.686 178.923 176.094 0.238 0.000 1.053 82 V CA 2.454 64.775 62.300 0.035 0.000 1.027 82 V CB -1.598 30.047 31.823 -0.295 0.000 0.646 82 V HN 0.664 nan 8.190 nan 0.000 0.447 83 G N 0.104 109.119 108.800 0.359 0.000 2.469 83 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 83 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 83 G C 1.639 176.719 174.900 0.300 0.000 1.150 83 G CA 1.049 46.376 45.100 0.379 0.000 0.763 83 G HN 0.604 nan 8.290 nan 0.000 0.561 84 G N -0.202 108.745 108.800 0.244 0.000 2.442 84 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.219 84 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.219 84 G C 0.814 175.878 174.900 0.274 0.000 1.141 84 G CA 0.136 45.347 45.100 0.186 0.000 0.763 84 G HN 0.436 nan 8.290 nan 0.000 0.554 88 E N 1.230 121.737 120.200 0.510 0.000 2.110 88 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 88 E C 1.826 178.797 176.600 0.619 0.000 0.988 88 E CA 1.729 58.446 56.400 0.528 0.000 0.804 88 E CB -0.021 30.016 29.700 0.561 0.000 0.745 88 E HN 0.397 nan 8.360 nan 0.000 0.458 89 F N 0.235 120.462 119.950 0.462 0.000 2.293 89 F HA -0.057 4.470 4.527 -0.000 0.000 0.297 89 F C 2.199 178.194 175.800 0.326 0.000 1.089 89 F CA 0.213 58.456 58.000 0.406 0.000 1.377 89 F CB -0.446 38.805 39.000 0.419 0.000 1.051 89 F HN 0.022 nan 8.300 nan 0.000 0.511 90 L N 0.217 121.769 121.223 0.549 0.000 2.083 90 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 90 L C 2.380 179.410 176.870 0.267 0.000 1.083 90 L CA 1.811 56.873 54.840 0.369 0.000 0.752 90 L CB -0.927 41.374 42.059 0.403 0.000 0.899 90 L HN 0.231 nan 8.230 nan 0.000 0.433 91 Q N -0.983 119.026 119.800 0.348 0.000 2.079 91 Q HA -0.194 4.145 4.340 -0.000 0.000 0.200 91 Q C 2.176 178.309 176.000 0.222 0.000 0.974 91 Q CA 1.567 57.566 55.803 0.327 0.000 0.840 91 Q CB -0.186 28.791 28.738 0.398 0.000 0.898 91 Q HN 0.641 nan 8.270 nan 0.000 0.430 92 A N 0.482 123.413 122.820 0.186 0.000 1.873 92 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 92 A C 1.801 179.409 177.584 0.040 0.000 1.193 92 A CA 2.140 54.220 52.037 0.073 0.000 0.629 92 A CB -1.334 17.652 19.000 -0.023 0.000 0.826 92 A HN 0.756 nan 8.150 nan 0.000 0.447 93 H N -1.979 117.055 119.070 -0.059 0.000 2.265 93 H HA -0.248 4.308 4.556 -0.000 0.000 0.295 93 H C 1.842 177.063 175.328 -0.179 0.000 1.084 93 H CA 2.560 58.506 56.048 -0.171 0.000 1.261 93 H CB -0.503 29.089 29.762 -0.284 0.000 1.360 93 H HN 0.494 nan 8.280 nan 0.000 0.487 94 Y N 0.359 120.596 120.300 -0.106 0.000 2.114 94 Y HA -0.204 4.346 4.550 -0.000 0.000 0.282 94 Y C 2.767 178.598 175.900 -0.115 0.000 1.165 94 Y CA 1.587 59.575 58.100 -0.187 0.000 1.148 94 Y CB -0.619 37.726 38.460 -0.192 0.000 0.972 94 Y HN 0.235 nan 8.280 nan 0.000 0.504 95 L N -1.620 119.665 121.223 0.104 0.000 2.109 95 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 95 L C 2.299 179.212 176.870 0.072 0.000 1.086 95 L CA 0.637 55.538 54.840 0.103 0.000 0.760 95 L CB -0.805 41.325 42.059 0.119 0.000 0.910 95 L HN 0.066 nan 8.230 nan 0.000 0.437 96 V N -0.096 119.836 119.914 0.030 0.000 2.295 96 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 96 V C 2.570 178.680 176.094 0.026 0.000 1.049 96 V CA 1.691 64.035 62.300 0.073 0.000 1.024 96 V CB -0.395 31.455 31.823 0.045 0.000 0.648 96 V HN 0.443 nan 8.190 nan 0.000 0.447 97 E N -0.195 119.955 120.200 -0.084 0.000 2.072 97 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 97 E C 2.044 178.606 176.600 -0.063 0.000 0.985 97 E CA 1.275 57.612 56.400 -0.105 0.000 0.801 97 E CB -0.560 29.025 29.700 -0.192 0.000 0.750 97 E HN 0.676 nan 8.360 nan 0.000 0.452 98 D N 1.129 121.522 120.400 -0.012 0.000 2.144 98 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 98 D C 1.072 177.380 176.300 0.012 0.000 0.978 98 D CA 0.808 54.819 54.000 0.019 0.000 0.833 98 D CB 0.172 41.013 40.800 0.069 0.000 0.961 98 D HN -0.038 nan 8.370 nan 0.000 0.470 99 D N 0.588 121.012 120.400 0.040 0.000 2.117 99 D HA -0.048 4.592 4.640 -0.000 0.000 0.197 99 D C 1.375 177.610 176.300 -0.109 0.000 0.987 99 D CA 0.371 54.422 54.000 0.085 0.000 0.829 99 D CB -0.035 40.914 40.800 0.249 0.000 0.961 99 D HN 0.363 nan 8.370 nan 0.000 0.460 103 G N 1.641 110.444 108.800 0.005 0.000 2.356 103 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.296 103 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.296 103 G C 0.348 175.340 174.900 0.153 0.000 1.022 103 G CA 0.961 46.108 45.100 0.079 0.000 0.961 103 G HN 0.292 nan 8.290 nan 0.000 0.510 104 S N -1.379 114.438 115.700 0.196 0.000 2.617 104 S HA 0.674 5.144 4.470 -0.000 0.000 0.269 104 S C 0.896 175.628 174.600 0.219 0.000 1.292 104 S CA -0.120 58.190 58.200 0.183 0.000 1.010 104 S CB 1.964 65.262 63.200 0.164 0.000 0.944 104 S HN 1.412 nan 8.310 nan 0.000 0.536 108 R N 3.231 123.757 120.500 0.045 0.000 3.333 108 R HA -0.263 4.077 4.340 -0.000 0.000 0.256 108 R C 0.725 177.044 176.300 0.031 0.000 1.010 108 R CA 1.282 57.394 56.100 0.020 0.000 0.680 108 R CB -1.687 28.612 30.300 -0.002 0.000 1.102 108 R HN 1.263 nan 8.270 nan 0.000 0.440 109 G N -0.759 108.060 108.800 0.033 0.000 2.579 109 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.222 109 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.222 109 G C 0.142 175.070 174.900 0.047 0.000 1.201 109 G CA 0.554 45.673 45.100 0.032 0.000 0.710 109 G HN 0.364 nan 8.290 nan 0.000 0.516 110 K N 2.409 122.859 120.400 0.083 0.000 2.098 110 K HA 0.532 4.852 4.320 -0.000 0.000 0.257 110 K C -2.323 174.361 176.600 0.140 0.000 0.999 110 K CA -1.657 54.704 56.287 0.123 0.000 0.924 110 K CB 0.944 33.577 32.500 0.221 0.000 1.028 110 K HN 0.140 nan 8.250 nan 0.000 0.466 111 P HA -0.094 nan 4.420 nan 0.000 0.266 111 P C -0.258 177.200 177.300 0.263 0.000 1.193 111 P CA -0.201 62.967 63.100 0.113 0.000 0.770 111 P CB 0.288 31.975 31.700 -0.022 0.000 0.836 112 C N 2.872 122.260 119.300 0.147 0.000 2.657 112 C HA -0.029 4.431 4.460 -0.000 0.000 0.420 112 C C 2.247 177.390 174.990 0.256 0.000 1.323 112 C CA -0.341 58.799 59.018 0.204 0.000 1.894 112 C CB -1.176 26.691 27.740 0.211 0.000 2.681 112 C HN 0.761 nan 8.230 nan 0.000 0.613 113 W N 2.363 123.705 121.300 0.070 0.000 2.304 113 W HA -0.273 4.387 4.660 -0.000 0.000 0.315 113 W C 2.086 178.636 176.519 0.050 0.000 1.233 113 W CA 2.408 59.711 57.345 -0.070 0.000 1.261 113 W CB -0.493 28.898 29.460 -0.116 0.000 1.150 113 W HN 1.020 nan 8.180 nan 0.000 0.494 114 Y N 0.607 120.903 120.300 -0.008 0.000 2.333 114 Y HA -0.039 4.511 4.550 -0.000 0.000 0.290 114 Y C 2.220 178.075 175.900 -0.074 0.000 1.144 114 Y CA 1.520 59.558 58.100 -0.105 0.000 1.228 114 Y CB -1.372 37.086 38.460 -0.004 0.000 0.985 114 Y HN -0.139 nan 8.280 nan 0.000 0.542 115 R N -0.509 119.544 120.500 -0.745 0.000 2.276 115 R HA 0.023 4.363 4.340 -0.000 0.000 0.203 115 R C -0.230 175.951 176.300 -0.197 0.000 1.017 115 R CA -0.086 55.682 56.100 -0.554 0.000 1.010 115 R CB -0.337 29.624 30.300 -0.566 0.000 0.900 115 R HN 0.176 nan 8.270 nan 0.000 0.469 116 F N 1.866 121.589 119.950 -0.378 0.000 2.607 116 F HA 0.033 4.560 4.527 -0.000 0.000 0.374 116 F C -1.156 174.475 175.800 -0.281 0.000 1.104 116 F CA -1.720 56.083 58.000 -0.328 0.000 1.296 116 F CB 0.519 39.206 39.000 -0.521 0.000 1.085 116 F HN -0.145 nan 8.300 nan 0.000 0.584 117 P HA -0.092 nan 4.420 nan 0.000 0.216 117 P C 1.318 178.597 177.300 -0.036 0.000 1.150 117 P CA 1.493 64.549 63.100 -0.074 0.000 0.837 117 P CB 0.140 31.789 31.700 -0.085 0.000 0.786 118 G N -1.521 107.282 108.800 0.005 0.000 3.181 118 G HA2 0.128 4.088 3.960 -0.000 0.000 0.219 118 G HA3 0.128 4.088 3.960 -0.000 0.000 0.219 118 G C 0.929 175.852 174.900 0.037 0.000 1.182 118 G CA 0.070 45.197 45.100 0.044 0.000 0.791 118 G HN 0.159 nan 8.290 nan 0.000 0.537 119 V N -0.339 119.524 119.914 -0.084 0.000 3.240 119 V HA 0.315 4.435 4.120 -0.000 0.000 0.218 119 V C 1.127 177.162 176.094 -0.100 0.000 1.190 119 V CA 1.237 63.434 62.300 -0.172 0.000 1.280 119 V CB -0.266 31.114 31.823 -0.738 0.000 1.244 119 V HN 0.762 nan 8.190 nan 0.000 0.512 120 T N -1.685 112.805 114.554 -0.107 0.000 0.541 120 T HA -0.271 4.079 4.350 -0.000 0.000 0.774 120 T C 0.570 175.303 174.700 0.054 0.000 0.992 120 T CA 0.594 62.688 62.100 -0.010 0.000 4.077 120 T CB -1.625 67.242 68.868 -0.001 0.000 2.303 120 T HN 0.381 nan 8.240 nan 0.000 0.398 121 T N 1.351 115.985 114.554 0.133 0.000 2.680 121 T HA -0.293 4.057 4.350 -0.000 0.000 0.268 121 T C 2.005 176.739 174.700 0.057 0.000 1.033 121 T CA 2.485 64.654 62.100 0.115 0.000 1.152 121 T CB -0.495 68.421 68.868 0.080 0.000 0.859 121 T HN 0.837 nan 8.240 nan 0.000 0.452 122 Q N -0.240 119.584 119.800 0.040 0.000 2.045 122 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 122 Q C 2.400 178.419 176.000 0.033 0.000 0.991 122 Q CA 2.102 57.920 55.803 0.024 0.000 0.851 122 Q CB -0.505 28.240 28.738 0.011 0.000 0.911 122 Q HN 0.550 nan 8.270 nan 0.000 0.418 123 C N 0.042 119.368 119.300 0.042 0.000 2.467 123 C HA 0.129 4.589 4.460 -0.000 0.000 0.279 123 C C 2.837 177.920 174.990 0.155 0.000 1.347 123 C CA 0.478 59.545 59.018 0.081 0.000 1.748 123 C CB -1.111 26.688 27.740 0.099 0.000 1.977 123 C HN 0.713 nan 8.230 nan 0.000 0.501 124 A N 0.674 123.582 122.820 0.147 0.000 1.930 124 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 124 A C 1.927 179.607 177.584 0.160 0.000 1.175 124 A CA 1.412 53.590 52.037 0.235 0.000 0.627 124 A CB -0.517 18.614 19.000 0.219 0.000 0.815 124 A HN 0.574 nan 8.150 nan 0.000 0.443 125 I N -0.146 120.473 120.570 0.082 0.000 2.099 125 I HA -0.300 3.870 4.170 -0.000 0.000 0.239 125 I C 2.432 178.573 176.117 0.041 0.000 1.066 125 I CA 1.866 63.189 61.300 0.040 0.000 1.324 125 I CB -0.461 37.550 38.000 0.018 0.000 1.037 125 I HN 0.387 nan 8.210 nan 0.000 0.401 126 N N 0.756 119.481 118.700 0.042 0.000 2.223 126 N HA -0.201 4.539 4.740 -0.000 0.000 0.185 126 N C 1.406 176.918 175.510 0.003 0.000 1.016 126 N CA 1.505 54.564 53.050 0.015 0.000 0.863 126 N CB -0.102 38.386 38.487 0.002 0.000 0.983 126 N HN 0.251 nan 8.380 nan 0.000 0.429 127 D N -0.842 119.599 120.400 0.068 0.000 2.123 127 D HA -0.023 4.617 4.640 -0.000 0.000 0.200 127 D C 1.913 178.183 176.300 -0.049 0.000 0.976 127 D CA 1.246 55.268 54.000 0.037 0.000 0.831 127 D CB -0.923 40.022 40.800 0.241 0.000 0.974 127 D HN 0.400 nan 8.370 nan 0.000 0.469 128 G N 1.140 109.953 108.800 0.022 0.000 2.505 128 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 128 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 128 G C 1.770 176.739 174.900 0.115 0.000 1.145 128 G CA 0.572 45.677 45.100 0.009 0.000 0.761 128 G HN 0.288 nan 8.290 nan 0.000 0.571 129 I N 0.202 120.805 120.570 0.055 0.000 2.353 129 I HA -0.055 4.115 4.170 -0.000 0.000 0.248 129 I C 2.616 178.656 176.117 -0.129 0.000 1.119 129 I CA 0.505 61.821 61.300 0.027 0.000 1.417 129 I CB -0.129 37.870 38.000 -0.002 0.000 1.078 129 I HN 0.147 nan 8.210 nan 0.000 0.421 130 I N 0.493 120.911 120.570 -0.253 0.000 2.226 130 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 130 I C 2.439 178.132 176.117 -0.707 0.000 1.100 130 I CA 1.354 62.316 61.300 -0.562 0.000 1.374 130 I CB -0.223 37.327 38.000 -0.750 0.000 1.057 130 I HN 0.183 nan 8.210 nan 0.000 0.413 131 L N 0.526 121.487 121.223 -0.437 0.000 1.997 131 L HA -0.334 4.006 4.340 -0.000 0.000 0.216 131 L C 2.636 179.580 176.870 0.123 0.000 1.074 131 L CA 1.776 56.585 54.840 -0.051 0.000 0.763 131 L CB -0.653 41.423 42.059 0.029 0.000 0.890 131 L HN 0.235 nan 8.230 nan 0.000 0.434 132 K N -0.780 119.592 120.400 -0.045 0.000 2.097 132 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 132 K C 2.381 178.991 176.600 0.016 0.000 1.049 132 K CA 1.547 57.763 56.287 -0.118 0.000 0.933 132 K CB -0.027 32.146 32.500 -0.546 0.000 0.717 132 K HN 0.106 nan 8.250 nan 0.000 0.442 133 S N -0.188 115.480 115.700 -0.053 0.000 2.383 133 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 133 S C 1.443 176.122 174.600 0.131 0.000 1.026 133 S CA 0.674 58.866 58.200 -0.013 0.000 0.981 133 S CB -0.226 62.903 63.200 -0.119 0.000 0.818 133 S HN 0.434 nan 8.310 nan 0.000 0.472 134 W N 2.288 123.634 121.300 0.076 0.000 2.350 134 W HA -0.082 4.578 4.660 -0.000 0.000 0.289 134 W C 2.802 179.345 176.519 0.040 0.000 1.215 134 W CA 1.605 58.996 57.345 0.077 0.000 1.236 134 W CB -1.730 27.840 29.460 0.182 0.000 1.130 134 W HN 0.552 nan 8.180 nan 0.000 0.541 135 T N -1.896 112.828 114.554 0.284 0.000 2.867 135 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 135 T C 1.652 176.348 174.700 -0.007 0.000 1.057 135 T CA 1.269 63.433 62.100 0.107 0.000 1.136 135 T CB -0.247 68.704 68.868 0.139 0.000 0.874 135 T HN -0.017 nan 8.240 nan 0.000 0.466 136 Q N 1.033 120.879 119.800 0.077 0.000 2.049 136 Q HA 0.257 4.597 4.340 -0.000 0.000 0.198 136 Q C 1.578 177.753 176.000 0.293 0.000 0.971 136 Q CA 0.431 56.320 55.803 0.143 0.000 0.833 136 Q CB -0.587 28.284 28.738 0.221 0.000 0.896 136 Q HN 0.610 nan 8.270 nan 0.000 0.434 140 W N 0.655 121.974 121.300 0.032 0.000 2.425 140 W HA 0.031 4.691 4.660 -0.000 0.000 0.277 140 W C 2.086 178.593 176.519 -0.019 0.000 1.231 140 W CA 1.791 59.152 57.345 0.027 0.000 1.248 140 W CB -0.160 29.325 29.460 0.042 0.000 1.117 140 W HN 0.756 nan 8.180 nan 0.000 0.568 141 H N -1.908 117.162 119.070 0.001 0.000 2.287 141 H HA -0.092 4.464 4.556 -0.000 0.000 0.309 141 H C 1.754 176.835 175.328 -0.413 0.000 1.059 141 H CA 1.975 57.842 56.048 -0.303 0.000 1.357 141 H CB -0.878 28.494 29.762 -0.649 0.000 1.409 141 H HN 0.109 nan 8.280 nan 0.000 0.515 142 Y N -1.088 118.959 120.300 -0.421 0.000 2.421 142 Y HA -0.026 4.524 4.550 -0.000 0.000 0.292 142 Y C 1.015 176.770 175.900 -0.242 0.000 1.136 142 Y CA 0.772 58.555 58.100 -0.528 0.000 1.255 142 Y CB 0.137 38.196 38.460 -0.669 0.000 0.991 142 Y HN 0.198 nan 8.280 nan 0.000 0.552 143 F N -1.996 117.940 119.950 -0.023 0.000 2.764 143 F HA 0.367 4.894 4.527 -0.000 0.000 0.310 143 F C 1.756 177.429 175.800 -0.212 0.000 1.124 143 F CA -0.377 57.549 58.000 -0.123 0.000 1.252 143 F CB 0.259 39.210 39.000 -0.082 0.000 1.010 143 F HN -0.054 nan 8.300 nan 0.000 0.518 144 A N 0.731 123.554 122.820 0.006 0.000 1.978 144 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 144 A C 1.284 178.845 177.584 -0.040 0.000 1.170 144 A CA 2.342 54.387 52.037 0.013 0.000 0.636 144 A CB -0.604 18.402 19.000 0.011 0.000 0.810 144 A HN 0.523 nan 8.150 nan 0.000 0.448 145 D N -2.177 118.173 120.400 -0.084 0.000 2.623 145 D HA 0.159 4.799 4.640 -0.000 0.000 0.252 145 D C 0.111 176.291 176.300 -0.200 0.000 1.294 145 D CA -0.540 53.393 54.000 -0.112 0.000 0.824 145 D CB 0.169 40.924 40.800 -0.075 0.000 1.070 145 D HN 0.011 nan 8.370 nan 0.000 0.487 146 R N 1.034 121.324 120.500 -0.350 0.000 2.410 146 R HA 0.296 4.636 4.340 -0.000 0.000 0.288 146 R C -1.657 174.264 176.300 -0.632 0.000 1.051 146 R CA -1.873 53.831 56.100 -0.660 0.000 1.021 146 R CB 0.583 30.004 30.300 -1.465 0.000 1.032 146 R HN -0.002 nan 8.270 nan 0.000 0.481 147 P HA -0.120 nan 4.420 nan 0.000 0.218 147 P C 0.965 178.069 177.300 -0.326 0.000 1.148 147 P CA 1.253 64.176 63.100 -0.296 0.000 0.822 147 P CB -0.088 31.523 31.700 -0.148 0.000 0.784 148 F N -1.466 118.311 119.950 -0.288 0.000 2.661 148 F HA 0.099 4.626 4.527 -0.000 0.000 0.298 148 F C 1.866 177.379 175.800 -0.478 0.000 1.137 148 F CA -0.195 57.526 58.000 -0.465 0.000 1.454 148 F CB -1.764 36.895 39.000 -0.569 0.000 1.103 148 F HN -0.234 nan 8.300 nan 0.000 0.577 149 L N 1.341 122.238 121.223 -0.543 0.000 2.026 149 L HA -0.336 4.003 4.340 -0.000 0.000 0.231 149 L C 2.608 179.320 176.870 -0.265 0.000 1.095 149 L CA 2.218 56.836 54.840 -0.370 0.000 0.810 149 L CB -0.986 40.838 42.059 -0.391 0.000 0.909 149 L HN 0.251 nan 8.230 nan 0.000 0.444 150 K N -0.833 119.431 120.400 -0.228 0.000 2.015 150 K HA -0.236 4.084 4.320 -0.000 0.000 0.216 150 K C 1.836 178.362 176.600 -0.124 0.000 1.052 150 K CA 2.235 58.434 56.287 -0.146 0.000 0.937 150 K CB -0.474 31.966 32.500 -0.100 0.000 0.719 150 K HN 0.545 nan 8.250 nan 0.000 0.446 151 D N 0.891 121.173 120.400 -0.197 0.000 2.219 151 D HA -0.153 4.487 4.640 -0.000 0.000 0.205 151 D C 1.850 178.070 176.300 -0.133 0.000 0.970 151 D CA 0.485 54.367 54.000 -0.196 0.000 0.851 151 D CB -0.076 40.491 40.800 -0.388 0.000 0.943 151 D HN 0.236 nan 8.370 nan 0.000 0.488 152 L N 0.270 121.367 121.223 -0.210 0.000 2.044 152 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 152 L C 2.273 179.281 176.870 0.230 0.000 1.075 152 L CA 0.846 55.760 54.840 0.124 0.000 0.747 152 L CB -0.127 42.008 42.059 0.126 0.000 0.903 152 L HN 0.001 nan 8.230 nan 0.000 0.435 153 L N -0.852 120.413 121.223 0.071 0.000 2.056 153 L HA -0.285 4.055 4.340 -0.000 0.000 0.207 153 L C 2.910 179.897 176.870 0.194 0.000 1.078 153 L CA 1.211 56.104 54.840 0.088 0.000 0.749 153 L CB -0.752 41.266 42.059 -0.068 0.000 0.901 153 L HN 0.493 nan 8.230 nan 0.000 0.433 154 C N 0.179 119.565 119.300 0.144 0.000 2.413 154 C HA -0.216 4.244 4.460 -0.000 0.000 0.277 154 C C 2.795 177.913 174.990 0.212 0.000 1.228 154 C CA 1.159 60.271 59.018 0.155 0.000 1.731 154 C CB -0.698 27.110 27.740 0.114 0.000 2.042 154 C HN 0.494 nan 8.230 nan 0.000 0.468 155 L N -0.040 121.344 121.223 0.268 0.000 2.042 155 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 155 L C 2.144 179.187 176.870 0.288 0.000 1.076 155 L CA 2.208 57.219 54.840 0.285 0.000 0.749 155 L CB -1.183 41.092 42.059 0.359 0.000 0.893 155 L HN 0.469 nan 8.230 nan 0.000 0.432 156 F N 0.002 120.073 119.950 0.202 0.000 2.134 156 F HA -0.279 4.247 4.527 -0.000 0.000 0.299 156 F C 2.636 178.546 175.800 0.183 0.000 1.097 156 F CA 1.940 60.060 58.000 0.200 0.000 1.264 156 F CB -0.326 38.789 39.000 0.193 0.000 1.001 156 F HN 0.341 nan 8.300 nan 0.000 0.479 157 Q N 1.012 121.039 119.800 0.378 0.000 2.050 157 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 157 Q C 1.989 178.094 176.000 0.174 0.000 0.980 157 Q CA 2.162 58.118 55.803 0.254 0.000 0.840 157 Q CB -0.484 28.376 28.738 0.203 0.000 0.898 157 Q HN 0.389 nan 8.270 nan 0.000 0.424 158 K N -0.639 119.856 120.400 0.159 0.000 2.032 158 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 158 K C 2.035 178.673 176.600 0.063 0.000 1.048 158 K CA 1.521 57.888 56.287 0.133 0.000 0.927 158 K CB -0.210 32.367 32.500 0.129 0.000 0.712 158 K HN 0.091 nan 8.250 nan 0.000 0.441 159 V N 1.514 121.462 119.914 0.057 0.000 2.407 159 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 159 V C 1.960 178.067 176.094 0.023 0.000 1.055 159 V CA 2.178 64.499 62.300 0.034 0.000 1.049 159 V CB -0.463 31.402 31.823 0.071 0.000 0.662 159 V HN 0.425 nan 8.190 nan 0.000 0.455 160 D N -1.083 119.339 120.400 0.037 0.000 2.103 160 D HA -0.237 4.403 4.640 -0.000 0.000 0.199 160 D C 2.072 178.492 176.300 0.200 0.000 0.978 160 D CA 1.214 55.296 54.000 0.137 0.000 0.829 160 D CB -0.254 40.625 40.800 0.132 0.000 0.981 160 D HN 0.408 nan 8.370 nan 0.000 0.464 161 Y N 1.294 121.608 120.300 0.024 0.000 2.097 161 Y HA -0.187 4.363 4.550 -0.000 0.000 0.282 161 Y C 2.301 178.149 175.900 -0.088 0.000 1.152 161 Y CA 1.887 59.977 58.100 -0.016 0.000 1.136 161 Y CB -1.096 37.347 38.460 -0.027 0.000 0.975 161 Y HN 0.069 nan 8.280 nan 0.000 0.498 162 A N -0.811 121.899 122.820 -0.183 0.000 1.917 162 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 162 A C 2.284 179.743 177.584 -0.208 0.000 1.182 162 A CA 2.724 54.556 52.037 -0.342 0.000 0.633 162 A CB -1.421 17.193 19.000 -0.645 0.000 0.819 162 A HN 0.541 nan 8.150 nan 0.000 0.448 163 T N 0.061 114.531 114.554 -0.140 0.000 2.821 163 T HA 0.041 4.391 4.350 -0.000 0.000 0.267 163 T C 2.196 176.724 174.700 -0.286 0.000 1.046 163 T CA 1.444 63.411 62.100 -0.220 0.000 1.139 163 T CB -0.420 68.120 68.868 -0.546 0.000 0.871 163 T HN 0.628 nan 8.240 nan 0.000 0.454 164 A N 1.016 123.740 122.820 -0.159 0.000 1.902 164 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 164 A C 2.580 180.026 177.584 -0.230 0.000 1.181 164 A CA 1.315 53.311 52.037 -0.067 0.000 0.623 164 A CB -1.011 18.053 19.000 0.106 0.000 0.818 164 A HN 0.347 nan 8.150 nan 0.000 0.443 165 V N 0.007 119.660 119.914 -0.436 0.000 2.261 165 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 165 V C 2.886 178.514 176.094 -0.777 0.000 1.047 165 V CA 1.967 63.853 62.300 -0.691 0.000 1.015 165 V CB -1.631 29.628 31.823 -0.941 0.000 0.642 165 V HN 0.613 nan 8.190 nan 0.000 0.446 166 G N -0.227 108.294 108.800 -0.465 0.000 2.556 166 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 166 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 166 G C 1.023 175.852 174.900 -0.118 0.000 1.156 166 G CA 0.731 45.743 45.100 -0.148 0.000 0.766 166 G HN 0.469 nan 8.290 nan 0.000 0.583 170 D N 1.321 121.824 120.400 0.172 0.000 2.103 170 D HA -0.188 4.452 4.640 -0.000 0.000 0.190 170 D C 1.893 178.246 176.300 0.089 0.000 0.997 170 D CA 1.949 56.015 54.000 0.109 0.000 0.833 170 D CB 0.018 40.871 40.800 0.089 0.000 0.961 170 D HN 0.176 nan 8.370 nan 0.000 0.447 171 V N 0.559 120.514 119.914 0.068 0.000 2.867 171 V HA -0.147 3.973 4.120 -0.000 0.000 0.260 171 V C 1.971 178.100 176.094 0.059 0.000 1.099 171 V CA 2.387 64.719 62.300 0.054 0.000 1.122 171 V CB -0.386 31.455 31.823 0.030 0.000 0.708 171 V HN 0.513 nan 8.190 nan 0.000 0.490 172 T N -2.695 111.903 114.554 0.073 0.000 3.129 172 T HA 0.223 4.573 4.350 -0.000 0.000 0.267 172 T C 0.795 175.544 174.700 0.083 0.000 1.018 172 T CA 0.368 62.511 62.100 0.072 0.000 0.903 172 T CB -0.129 68.783 68.868 0.074 0.000 1.067 172 T HN 0.560 nan 8.240 nan 0.000 0.549 176 D N 1.791 122.194 120.400 0.005 0.000 2.434 176 D HA 0.129 4.769 4.640 -0.000 0.000 0.252 176 D C 1.194 177.506 176.300 0.019 0.000 1.185 176 D CA 0.529 54.536 54.000 0.011 0.000 0.886 176 D CB 1.214 42.013 40.800 -0.001 0.000 1.148 176 D HN 0.573 nan 8.370 nan 0.000 0.483 177 S N 3.083 118.797 115.700 0.024 0.000 2.365 177 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 177 S C 1.698 176.309 174.600 0.018 0.000 1.039 177 S CA 1.163 59.376 58.200 0.021 0.000 1.033 177 S CB -0.229 62.980 63.200 0.015 0.000 0.887 177 S HN 0.641 nan 8.310 nan 0.000 0.447 178 N N 1.673 120.382 118.700 0.016 0.000 2.334 178 N HA -0.201 4.539 4.740 -0.000 0.000 0.187 178 N C 1.042 176.560 175.510 0.013 0.000 1.016 178 N CA 1.099 54.157 53.050 0.014 0.000 0.879 178 N CB -0.249 38.246 38.487 0.013 0.000 0.965 178 N HN 0.454 nan 8.380 nan 0.000 0.438 179 K N 0.017 120.424 120.400 0.013 0.000 2.353 179 K HA 0.271 4.591 4.320 -0.000 0.000 0.195 179 K C 0.355 176.963 176.600 0.013 0.000 1.031 179 K CA -0.338 55.956 56.287 0.011 0.000 1.079 179 K CB 0.522 33.027 32.500 0.008 0.000 0.857 179 K HN 0.091 nan 8.250 nan 0.000 0.535 180 L N 2.717 123.950 121.223 0.017 0.000 2.601 180 L HA -0.085 4.255 4.340 -0.000 0.000 0.277 180 L C -0.463 176.417 176.870 0.018 0.000 1.219 180 L CA 0.570 55.422 54.840 0.020 0.000 0.915 180 L CB 0.053 42.128 42.059 0.026 0.000 1.160 180 L HN 0.144 nan 8.230 nan 0.000 0.494 181 D N 4.475 124.884 120.400 0.016 0.000 2.301 181 D HA 0.175 4.814 4.640 -0.000 0.000 0.203 181 D C -2.099 174.209 176.300 0.013 0.000 1.300 181 D CA -0.930 53.079 54.000 0.014 0.000 0.899 181 D CB 1.485 42.292 40.800 0.012 0.000 1.597 181 D HN -0.004 nan 8.370 nan 0.000 0.538 182 P HA -0.141 nan 4.420 nan 0.000 0.217 182 P C 1.056 178.362 177.300 0.010 0.000 1.148 182 P CA 0.913 64.020 63.100 0.012 0.000 0.828 182 P CB 0.369 32.077 31.700 0.013 0.000 0.783 183 E N -0.866 119.339 120.200 0.010 0.000 2.204 183 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 183 E C 0.532 177.137 176.600 0.007 0.000 0.990 183 E CA 0.820 57.224 56.400 0.008 0.000 0.821 183 E CB -0.140 29.564 29.700 0.008 0.000 0.750 183 E HN 0.153 nan 8.360 nan 0.000 0.477 184 V N 0.683 120.602 119.914 0.008 0.000 2.709 184 V HA 0.419 4.539 4.120 -0.000 0.000 0.308 184 V C -0.421 175.677 176.094 0.007 0.000 1.062 184 V CA -1.014 61.290 62.300 0.007 0.000 0.901 184 V CB 1.810 33.637 31.823 0.007 0.000 1.003 184 V HN 0.109 nan 8.190 nan 0.000 0.425 185 A N 4.585 127.409 122.820 0.006 0.000 2.548 185 A HA 0.277 4.597 4.320 -0.000 0.000 0.247 185 A C 0.317 177.904 177.584 0.005 0.000 1.067 185 A CA -0.023 52.017 52.037 0.005 0.000 0.757 185 A CB -0.015 18.987 19.000 0.004 0.000 0.996 185 A HN 0.725 nan 8.150 nan 0.000 0.504 186 Q N 2.665 122.468 119.800 0.006 0.000 2.307 186 Q HA 0.315 4.655 4.340 -0.000 0.000 0.261 186 Q C -1.701 174.300 176.000 0.002 0.000 1.051 186 Q CA -0.894 54.912 55.803 0.006 0.000 0.911 186 Q CB 0.093 28.837 28.738 0.010 0.000 1.227 186 Q HN 0.630 nan 8.270 nan 0.000 0.418 190 T N -0.462 114.013 114.554 -0.133 0.000 2.999 190 T HA 0.166 4.516 4.350 -0.000 0.000 0.247 190 T C 1.405 176.242 174.700 0.228 0.000 1.012 190 T CA 1.040 63.198 62.100 0.097 0.000 1.048 190 T CB -0.184 68.740 68.868 0.094 0.000 1.020 190 T HN 0.644 nan 8.240 nan 0.000 0.478 191 D N 1.733 122.188 120.400 0.091 0.000 2.224 191 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 191 D C 0.890 177.334 176.300 0.240 0.000 0.965 191 D CA 0.248 54.332 54.000 0.140 0.000 0.852 191 D CB -1.084 39.758 40.800 0.070 0.000 0.947 191 D HN 0.465 nan 8.370 nan 0.000 0.494 192 F N -0.712 119.207 119.950 -0.051 0.000 3.106 192 F HA -0.318 4.209 4.527 -0.000 0.000 0.281 192 F C 1.815 177.631 175.800 0.028 0.000 0.869 192 F CA 0.254 58.165 58.000 -0.148 0.000 1.014 192 F CB -1.781 36.979 39.000 -0.400 0.000 1.131 192 F HN 0.186 nan 8.300 nan 0.000 0.546 193 A N -0.371 122.552 122.820 0.172 0.000 2.186 193 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 193 A C 1.944 179.637 177.584 0.182 0.000 1.159 193 A CA 1.828 53.952 52.037 0.146 0.000 0.680 193 A CB -0.371 18.683 19.000 0.089 0.000 0.787 193 A HN 0.669 nan 8.150 nan 0.000 0.467 194 E N -1.548 118.816 120.200 0.274 0.000 2.474 194 E HA 0.097 4.447 4.350 -0.000 0.000 0.195 194 E C -0.562 176.202 176.600 0.273 0.000 1.039 194 E CA -0.376 56.164 56.400 0.235 0.000 0.881 194 E CB 0.104 29.910 29.700 0.175 0.000 0.970 194 E HN 0.595 nan 8.360 nan 0.000 0.486 195 F N 2.180 122.191 119.950 0.100 0.000 2.727 195 F HA 0.024 4.551 4.527 -0.000 0.000 0.349 195 F C 1.143 176.960 175.800 0.029 0.000 1.172 195 F CA 0.038 58.095 58.000 0.096 0.000 1.355 195 F CB -0.785 38.297 39.000 0.138 0.000 1.546 195 F HN -0.181 nan 8.300 nan 0.000 0.596 196 T N -2.638 111.988 114.554 0.120 0.000 2.927 196 T HA 0.336 4.686 4.350 -0.000 0.000 0.281 196 T C -1.701 173.029 174.700 0.050 0.000 0.998 196 T CA -2.107 60.031 62.100 0.063 0.000 1.019 196 T CB 2.072 70.972 68.868 0.053 0.000 1.061 196 T HN -0.077 nan 8.240 nan 0.000 0.518 197 P HA 0.051 nan 4.420 nan 0.000 0.217 197 P C 1.609 178.981 177.300 0.121 0.000 1.150 197 P CA 1.305 64.444 63.100 0.064 0.000 0.832 197 P CB -0.275 31.439 31.700 0.024 0.000 0.787 198 A N -0.521 122.341 122.820 0.070 0.000 1.877 198 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 198 A C 2.237 179.848 177.584 0.046 0.000 1.186 198 A CA 1.536 53.605 52.037 0.053 0.000 0.620 198 A CB -1.610 17.408 19.000 0.030 0.000 0.822 198 A HN 0.120 nan 8.150 nan 0.000 0.443 199 I N -2.230 118.365 120.570 0.042 0.000 2.439 199 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 199 I C 2.396 178.526 176.117 0.022 0.000 1.139 199 I CA 1.235 62.534 61.300 -0.002 0.000 1.438 199 I CB -0.202 37.789 38.000 -0.015 0.000 1.085 199 I HN 0.561 nan 8.210 nan 0.000 0.427 200 Y N 1.930 122.204 120.300 -0.044 0.000 2.242 200 Y HA -0.211 4.339 4.550 -0.000 0.000 0.291 200 Y C 2.368 178.286 175.900 0.031 0.000 1.137 200 Y CA 1.553 59.639 58.100 -0.024 0.000 1.181 200 Y CB -0.108 38.332 38.460 -0.032 0.000 0.989 200 Y HN -0.055 nan 8.280 nan 0.000 0.527 201 K N 0.135 120.553 120.400 0.029 0.000 2.103 201 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 201 K C 2.369 178.914 176.600 -0.091 0.000 1.048 201 K CA 1.635 57.894 56.287 -0.046 0.000 0.930 201 K CB -0.234 32.292 32.500 0.043 0.000 0.716 201 K HN 0.342 nan 8.250 nan 0.000 0.444 202 R N 1.591 122.075 120.500 -0.027 0.000 2.062 202 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 202 R C 2.183 178.589 176.300 0.177 0.000 1.136 202 R CA 1.281 57.430 56.100 0.081 0.000 0.948 202 R CB -0.505 29.819 30.300 0.040 0.000 0.845 202 R HN 0.085 nan 8.270 nan 0.000 0.430 203 I N 1.174 121.780 120.570 0.060 0.000 2.091 203 I HA -0.372 3.798 4.170 -0.000 0.000 0.240 203 I C 2.498 178.652 176.117 0.062 0.000 1.046 203 I CA 1.894 63.262 61.300 0.113 0.000 1.306 203 I CB -0.340 37.648 38.000 -0.021 0.000 1.018 203 I HN 0.083 nan 8.210 nan 0.000 0.404 204 V N 0.536 120.356 119.914 -0.156 0.000 2.427 204 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 204 V C 2.490 178.566 176.094 -0.031 0.000 1.051 204 V CA 1.823 64.044 62.300 -0.132 0.000 1.048 204 V CB -0.708 30.924 31.823 -0.318 0.000 0.666 204 V HN 0.411 nan 8.190 nan 0.000 0.456 205 K N -0.701 119.638 120.400 -0.101 0.000 2.032 205 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 205 K C 2.163 178.689 176.600 -0.122 0.000 1.048 205 K CA 2.212 58.333 56.287 -0.276 0.000 0.927 205 K CB -0.264 31.931 32.500 -0.508 0.000 0.712 205 K HN 0.549 nan 8.250 nan 0.000 0.441 206 Y N 0.809 121.243 120.300 0.225 0.000 2.231 206 Y HA -0.088 4.462 4.550 -0.000 0.000 0.294 206 Y C 2.397 178.393 175.900 0.160 0.000 1.120 206 Y CA 1.390 59.640 58.100 0.250 0.000 1.141 206 Y CB -0.052 38.475 38.460 0.112 0.000 1.022 206 Y HN 0.112 nan 8.280 nan 0.000 0.523 207 K N -0.815 119.733 120.400 0.246 0.000 2.148 207 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 207 K C 1.066 177.818 176.600 0.254 0.000 1.050 207 K CA 2.010 58.386 56.287 0.150 0.000 0.942 207 K CB -0.291 32.272 32.500 0.105 0.000 0.724 207 K HN 0.160 nan 8.250 nan 0.000 0.446 208 T N 0.096 114.802 114.554 0.253 0.000 3.221 208 T HA -0.050 4.300 4.350 -0.000 0.000 0.250 208 T C 1.841 176.580 174.700 0.063 0.000 0.988 208 T CA 0.903 63.131 62.100 0.214 0.000 1.163 208 T CB -0.068 68.929 68.868 0.214 0.000 1.098 208 T HN 0.522 nan 8.240 nan 0.000 0.422 209 T N 1.291 115.913 114.554 0.114 0.000 2.665 209 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 209 T C 1.698 176.429 174.700 0.051 0.000 1.035 209 T CA 1.449 63.602 62.100 0.089 0.000 1.151 209 T CB -1.076 67.818 68.868 0.043 0.000 0.862 209 T HN 0.238 nan 8.240 nan 0.000 0.438 210 F N 1.777 121.808 119.950 0.134 0.000 2.126 210 F HA -0.015 4.512 4.527 -0.000 0.000 0.299 210 F C 2.373 178.221 175.800 0.081 0.000 1.096 210 F CA 1.773 59.856 58.000 0.138 0.000 1.255 210 F CB -0.579 38.524 39.000 0.171 0.000 0.997 210 F HN 0.454 nan 8.300 nan 0.000 0.479 211 Y N -1.629 118.783 120.300 0.186 0.000 2.510 211 Y HA 0.142 4.692 4.550 -0.000 0.000 0.273 211 Y C 2.105 177.997 175.900 -0.013 0.000 1.119 211 Y CA 0.849 58.992 58.100 0.073 0.000 1.286 211 Y CB -0.994 37.509 38.460 0.071 0.000 1.061 211 Y HN -0.001 nan 8.280 nan 0.000 0.542 212 T N -2.687 111.429 114.554 -0.730 0.000 3.015 212 T HA 0.112 4.462 4.350 -0.000 0.000 0.250 212 T C 0.871 175.008 174.700 -0.938 0.000 1.057 212 T CA 0.658 62.236 62.100 -0.869 0.000 1.066 212 T CB -0.335 67.888 68.868 -1.076 0.000 0.959 212 T HN 0.436 nan 8.240 nan 0.000 0.488 213 Y N -0.572 119.564 120.300 -0.273 0.000 2.678 213 Y HA 0.446 4.995 4.550 -0.000 0.000 0.274 213 Y C 1.907 177.708 175.900 -0.164 0.000 1.114 213 Y CA -0.298 57.672 58.100 -0.216 0.000 1.274 213 Y CB -0.134 38.199 38.460 -0.213 0.000 1.438 213 Y HN 0.107 nan 8.280 nan 0.000 0.493 214 L N 0.023 121.223 121.223 -0.037 0.000 1.994 214 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 214 L C 2.229 179.073 176.870 -0.042 0.000 1.071 214 L CA 1.522 56.312 54.840 -0.082 0.000 0.745 214 L CB -0.880 41.096 42.059 -0.139 0.000 0.892 214 L HN 0.262 nan 8.230 nan 0.000 0.431 215 L N -0.023 121.203 121.223 0.005 0.000 1.990 215 L HA -0.133 4.207 4.340 -0.000 0.000 0.213 215 L C -0.489 176.375 176.870 -0.011 0.000 1.072 215 L CA 2.230 57.085 54.840 0.024 0.000 0.755 215 L CB -1.870 40.236 42.059 0.079 0.000 0.889 215 L HN 0.184 nan 8.230 nan 0.000 0.432 216 P HA -0.164 nan 4.420 nan 0.000 0.215 216 P C 2.216 179.487 177.300 -0.048 0.000 1.157 216 P CA 1.485 64.558 63.100 -0.046 0.000 0.868 216 P CB -0.036 31.596 31.700 -0.114 0.000 0.788 217 L N -1.279 119.927 121.223 -0.029 0.000 2.012 217 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 217 L C 1.382 178.250 176.870 -0.002 0.000 1.073 217 L CA 1.135 56.012 54.840 0.061 0.000 0.748 217 L CB -0.994 41.148 42.059 0.139 0.000 0.891 217 L HN -0.120 nan 8.230 nan 0.000 0.431 221 L N 0.524 121.602 121.223 -0.242 0.000 2.095 221 L HA 0.254 4.594 4.340 -0.000 0.000 0.204 221 L C 2.569 179.294 176.870 -0.242 0.000 1.080 221 L CA 0.871 55.502 54.840 -0.349 0.000 0.759 221 L CB -0.497 41.319 42.059 -0.405 0.000 0.914 221 L HN 0.219 nan 8.230 nan 0.000 0.439 222 F N 0.201 119.919 119.950 -0.387 0.000 2.095 222 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 222 F C 2.431 177.692 175.800 -0.898 0.000 1.104 222 F CA 1.345 59.002 58.000 -0.572 0.000 1.232 222 F CB -0.182 38.439 39.000 -0.631 0.000 0.987 222 F HN 0.032 nan 8.300 nan 0.000 0.475 223 V N -4.644 114.891 119.914 -0.632 0.000 3.129 223 V HA -0.048 4.072 4.120 -0.000 0.000 0.259 223 V C 1.510 177.437 176.094 -0.280 0.000 1.116 223 V CA 1.524 63.402 62.300 -0.703 0.000 1.127 223 V CB -0.171 31.414 31.823 -0.396 0.000 0.742 223 V HN 0.138 nan 8.190 nan 0.000 0.474 224 S N -0.180 115.373 115.700 -0.245 0.000 2.548 224 S HA 0.124 4.594 4.470 -0.000 0.000 0.215 224 S C 0.614 175.122 174.600 -0.154 0.000 0.976 224 S CA 0.367 58.457 58.200 -0.182 0.000 0.908 224 S CB -0.352 62.658 63.200 -0.317 0.000 0.781 224 S HN 0.773 nan 8.310 nan 0.000 0.519 225 E N -0.428 119.697 120.200 -0.125 0.000 2.476 225 E HA -0.240 4.110 4.350 -0.000 0.000 0.251 225 E C 0.322 176.857 176.600 -0.109 0.000 1.130 225 E CA 0.734 57.105 56.400 -0.047 0.000 0.736 225 E CB -1.843 27.867 29.700 0.017 0.000 1.298 225 E HN 0.557 nan 8.360 nan 0.000 0.400 226 A N -0.892 121.790 122.820 -0.230 0.000 2.545 226 A HA 0.593 4.913 4.320 -0.000 0.000 0.263 226 A C 1.999 179.422 177.584 -0.268 0.000 1.202 226 A CA 0.732 52.567 52.037 -0.337 0.000 0.959 226 A CB 0.405 18.897 19.000 -0.847 0.000 1.124 226 A HN 0.333 nan 8.150 nan 0.000 0.543 227 A N 0.446 123.179 122.820 -0.145 0.000 1.948 227 A HA 0.069 4.388 4.320 -0.000 0.000 0.220 227 A C 2.374 179.893 177.584 -0.109 0.000 1.177 227 A CA 2.110 54.078 52.037 -0.115 0.000 0.636 227 A CB -0.760 18.278 19.000 0.064 0.000 0.815 227 A HN 1.177 nan 8.150 nan 0.000 0.449 228 A N 0.229 123.009 122.820 -0.067 0.000 1.933 228 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 228 A C 2.293 179.844 177.584 -0.055 0.000 1.175 228 A CA 2.018 54.028 52.037 -0.046 0.000 0.628 228 A CB -0.975 18.011 19.000 -0.023 0.000 0.814 228 A HN 1.166 nan 8.150 nan 0.000 0.444 229 S N -0.743 114.920 115.700 -0.062 0.000 2.723 229 S HA 0.251 4.721 4.470 -0.000 0.000 0.231 229 S C 0.392 174.962 174.600 -0.050 0.000 0.967 229 S CA 0.432 58.619 58.200 -0.022 0.000 0.958 229 S CB -1.533 61.696 63.200 0.049 0.000 0.778 229 S HN 1.387 nan 8.310 nan 0.000 0.537 230 V N -2.583 117.259 119.914 -0.121 0.000 3.114 230 V HA 0.821 4.941 4.120 -0.000 0.000 0.308 230 V C -0.709 175.307 176.094 -0.131 0.000 1.168 230 V CA -1.066 61.132 62.300 -0.170 0.000 1.015 230 V CB 1.908 33.485 31.823 -0.411 0.000 1.050 230 V HN 0.149 nan 8.190 nan 0.000 0.433 234 L N 1.010 122.204 121.223 -0.048 0.000 2.027 234 L HA 0.015 4.354 4.340 -0.000 0.000 0.206 234 L C 1.989 178.833 176.870 -0.043 0.000 1.074 234 L CA 1.176 55.991 54.840 -0.042 0.000 0.745 234 L CB -0.371 41.673 42.059 -0.025 0.000 0.898 234 L HN -0.059 nan 8.230 nan 0.000 0.433 235 V N 0.051 119.940 119.914 -0.041 0.000 2.287 235 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 235 V C 2.384 178.412 176.094 -0.110 0.000 1.053 235 V CA 1.923 64.215 62.300 -0.014 0.000 1.027 235 V CB -0.570 31.210 31.823 -0.071 0.000 0.646 235 V HN 0.459 nan 8.190 nan 0.000 0.447 236 E N -0.157 119.950 120.200 -0.155 0.000 2.049 236 E HA -0.276 4.074 4.350 -0.000 0.000 0.198 236 E C 2.490 178.913 176.600 -0.295 0.000 1.007 236 E CA 1.738 57.971 56.400 -0.278 0.000 0.809 236 E CB -0.222 29.382 29.700 -0.160 0.000 0.749 236 E HN 0.534 nan 8.360 nan 0.000 0.450 237 R N 0.231 120.649 120.500 -0.137 0.000 2.073 237 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 237 R C 2.520 178.740 176.300 -0.134 0.000 1.134 237 R CA 1.083 57.127 56.100 -0.093 0.000 0.952 237 R CB -0.595 29.665 30.300 -0.067 0.000 0.850 237 R HN 0.086 nan 8.270 nan 0.000 0.433 238 V N 0.802 120.629 119.914 -0.146 0.000 2.295 238 V HA -0.224 3.895 4.120 -0.000 0.000 0.246 238 V C 2.148 178.109 176.094 -0.222 0.000 1.049 238 V CA 2.144 64.333 62.300 -0.185 0.000 1.024 238 V CB -0.373 31.359 31.823 -0.153 0.000 0.648 238 V HN 0.443 nan 8.190 nan 0.000 0.447 239 A N -1.450 121.244 122.820 -0.210 0.000 1.898 239 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 239 A C 1.947 179.403 177.584 -0.213 0.000 1.181 239 A CA 1.953 53.863 52.037 -0.212 0.000 0.620 239 A CB -1.035 17.862 19.000 -0.170 0.000 0.819 239 A HN 0.793 nan 8.150 nan 0.000 0.442 240 H N -1.654 117.273 119.070 -0.239 0.000 2.545 240 H HA 0.011 4.567 4.556 -0.000 0.000 0.282 240 H C 1.840 177.049 175.328 -0.198 0.000 1.020 240 H CA 0.902 56.788 56.048 -0.270 0.000 1.243 240 H CB 0.149 29.725 29.762 -0.310 0.000 1.377 240 H HN 0.487 nan 8.280 nan 0.000 0.581 241 L N -0.361 120.795 121.223 -0.111 0.000 2.286 241 L HA 0.090 4.430 4.340 -0.000 0.000 0.203 241 L C 1.750 178.525 176.870 -0.158 0.000 1.068 241 L CA 0.899 55.669 54.840 -0.117 0.000 0.811 241 L CB 0.000 41.956 42.059 -0.171 0.000 0.989 241 L HN 0.117 nan 8.230 nan 0.000 0.467 242 I N 0.584 120.973 120.570 -0.302 0.000 2.208 242 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 242 I C 2.517 178.437 176.117 -0.329 0.000 1.097 242 I CA 1.454 62.531 61.300 -0.371 0.000 1.363 242 I CB -1.257 36.389 38.000 -0.591 0.000 1.051 242 I HN 0.479 nan 8.210 nan 0.000 0.413 243 G N 0.414 108.978 108.800 -0.393 0.000 2.476 243 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.218 243 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.218 243 G C 1.536 176.557 174.900 0.202 0.000 1.164 243 G CA 1.098 46.214 45.100 0.027 0.000 0.768 243 G HN 0.490 nan 8.290 nan 0.000 0.560 244 E N -0.640 119.642 120.200 0.136 0.000 2.038 244 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 244 E C 2.119 178.918 176.600 0.332 0.000 1.000 244 E CA 1.237 57.758 56.400 0.202 0.000 0.803 244 E CB -0.358 29.456 29.700 0.190 0.000 0.750 244 E HN 0.560 nan 8.360 nan 0.000 0.448 245 Y N 0.112 120.550 120.300 0.230 0.000 2.181 245 Y HA -0.271 4.279 4.550 -0.000 0.000 0.288 245 Y C 2.043 178.133 175.900 0.315 0.000 1.146 245 Y CA 2.038 60.311 58.100 0.289 0.000 1.164 245 Y CB -0.522 38.054 38.460 0.193 0.000 0.982 245 Y HN 0.176 nan 8.280 nan 0.000 0.515 246 F N 0.979 121.101 119.950 0.286 0.000 2.063 246 F HA -0.372 4.155 4.527 -0.000 0.000 0.298 246 F C 2.576 178.460 175.800 0.139 0.000 1.109 246 F CA 2.394 60.537 58.000 0.239 0.000 1.212 246 F CB -0.503 38.739 39.000 0.403 0.000 0.973 246 F HN 0.188 nan 8.300 nan 0.000 0.480 247 Q N 0.322 120.287 119.800 0.274 0.000 2.079 247 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 247 Q C 2.043 178.101 176.000 0.097 0.000 0.974 247 Q CA 2.068 57.963 55.803 0.154 0.000 0.840 247 Q CB -0.668 28.188 28.738 0.197 0.000 0.898 247 Q HN 0.374 nan 8.270 nan 0.000 0.430 248 V N 0.847 120.817 119.914 0.093 0.000 2.287 248 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 248 V C 2.304 178.341 176.094 -0.095 0.000 1.053 248 V CA 2.299 64.581 62.300 -0.030 0.000 1.027 248 V CB -0.687 30.945 31.823 -0.319 0.000 0.646 248 V HN 0.490 nan 8.190 nan 0.000 0.447 249 Q N -0.419 119.273 119.800 -0.180 0.000 1.985 249 Q HA -0.319 4.021 4.340 -0.000 0.000 0.207 249 Q C 2.175 178.080 176.000 -0.158 0.000 0.996 249 Q CA 2.219 57.894 55.803 -0.214 0.000 0.851 249 Q CB -0.458 28.109 28.738 -0.285 0.000 0.921 249 Q HN 0.623 nan 8.270 nan 0.000 0.418 250 D N 0.268 120.549 120.400 -0.198 0.000 2.191 250 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 250 D C 1.279 177.578 176.300 -0.001 0.000 1.003 250 D CA 1.646 55.569 54.000 -0.128 0.000 0.867 250 D CB -0.063 40.654 40.800 -0.139 0.000 0.926 250 D HN 0.207 nan 8.370 nan 0.000 0.450 251 D N -0.501 119.942 120.400 0.071 0.000 2.077 251 D HA -0.056 4.583 4.640 -0.000 0.000 0.196 251 D C 1.062 177.446 176.300 0.139 0.000 0.986 251 D CA 0.332 54.427 54.000 0.160 0.000 0.829 251 D CB -0.647 40.326 40.800 0.288 0.000 0.983 251 D HN 0.059 nan 8.370 nan 0.000 0.453 255 C N 0.091 119.342 119.300 -0.082 0.000 2.564 255 C HA 0.293 4.753 4.460 -0.000 0.000 0.281 255 C C 2.256 176.970 174.990 -0.461 0.000 1.314 255 C CA 0.577 59.396 59.018 -0.333 0.000 1.706 255 C CB -1.292 26.148 27.740 -0.500 0.000 2.109 255 C HN 0.375 nan 8.230 nan 0.000 0.502 256 F N 0.101 120.075 119.950 0.040 0.000 2.500 256 F HA 0.195 4.722 4.527 -0.000 0.000 0.285 256 F C 1.411 177.208 175.800 -0.005 0.000 1.088 256 F CA 0.358 58.369 58.000 0.018 0.000 1.432 256 F CB -0.619 38.385 39.000 0.006 0.000 1.131 256 F HN -0.117 nan 8.300 nan 0.000 0.582 257 T N 4.036 118.663 114.554 0.121 0.000 2.769 257 T HA 0.138 4.488 4.350 -0.000 0.000 0.293 257 T C -2.390 172.329 174.700 0.031 0.000 0.931 257 T CA -1.024 61.109 62.100 0.056 0.000 1.139 257 T CB 0.437 69.315 68.868 0.016 0.000 0.881 257 T HN -0.221 nan 8.240 nan 0.000 0.532 258 P HA 0.170 nan 4.420 nan 0.000 0.267 258 P C -1.903 175.402 177.300 0.008 0.000 1.205 258 P CA -1.535 61.577 63.100 0.019 0.000 0.765 258 P CB 0.275 31.987 31.700 0.021 0.000 0.828 259 P HA -0.247 nan 4.420 nan 0.000 0.218 259 P C 0.993 178.294 177.300 0.002 0.000 1.150 259 P CA 1.589 64.690 63.100 0.003 0.000 0.841 259 P CB -0.004 31.697 31.700 0.002 0.000 0.784 260 E N -0.733 119.469 120.200 0.002 0.000 2.077 260 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 260 E C 2.132 178.731 176.600 -0.001 0.000 0.989 260 E CA 1.175 57.575 56.400 0.001 0.000 0.800 260 E CB -0.870 28.831 29.700 0.002 0.000 0.746 260 E HN 0.230 nan 8.360 nan 0.000 0.452 261 Q N 0.619 120.418 119.800 -0.001 0.000 2.049 261 Q HA -0.001 4.339 4.340 -0.000 0.000 0.198 261 Q C 1.998 177.991 176.000 -0.012 0.000 0.971 261 Q CA 1.228 57.028 55.803 -0.006 0.000 0.833 261 Q CB -0.310 28.425 28.738 -0.005 0.000 0.896 261 Q HN 0.375 nan 8.270 nan 0.000 0.434 262 L N -1.331 119.887 121.223 -0.009 0.000 2.217 262 L HA 0.024 4.364 4.340 -0.000 0.000 0.211 262 L C 1.140 178.003 176.870 -0.012 0.000 1.107 262 L CA 1.279 56.111 54.840 -0.014 0.000 0.783 262 L CB -0.365 41.689 42.059 -0.007 0.000 0.919 262 L HN 0.661 nan 8.230 nan 0.000 0.442 263 G N 0.489 109.286 108.800 -0.005 0.000 2.205 263 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.261 263 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.261 263 G C 0.234 175.144 174.900 0.016 0.000 0.980 263 G CA 0.694 45.795 45.100 0.002 0.000 0.632 263 G HN 0.508 nan 8.290 nan 0.000 0.533 264 K N -1.233 119.177 120.400 0.015 0.000 2.556 264 K HA 0.726 5.046 4.320 -0.000 0.000 0.274 264 K C -1.069 175.543 176.600 0.019 0.000 0.966 264 K CA -1.093 55.209 56.287 0.026 0.000 0.865 264 K CB 2.158 34.680 32.500 0.038 0.000 1.444 264 K HN 0.247 nan 8.250 nan 0.000 0.433 265 V N 1.426 121.354 119.914 0.023 0.000 2.407 265 V HA 0.362 4.482 4.120 -0.000 0.000 0.278 265 V C 0.752 176.855 176.094 0.016 0.000 1.037 265 V CA -0.307 62.001 62.300 0.013 0.000 0.900 265 V CB 1.228 33.058 31.823 0.011 0.000 0.983 265 V HN 0.893 nan 8.190 nan 0.000 0.459 266 G N 2.848 111.650 108.800 0.002 0.000 2.353 266 G HA2 0.342 4.302 3.960 -0.000 0.000 0.239 266 G HA3 0.342 4.302 3.960 -0.000 0.000 0.239 266 G C 0.702 175.604 174.900 0.003 0.000 1.295 266 G CA 0.563 45.663 45.100 0.001 0.000 0.884 266 G HN 0.983 nan 8.290 nan 0.000 0.537 267 T N -1.543 113.021 114.554 0.017 0.000 3.144 267 T HA 0.162 4.512 4.350 -0.000 0.000 0.290 267 T C 0.781 175.487 174.700 0.009 0.000 0.966 267 T CA 0.013 62.118 62.100 0.009 0.000 0.907 267 T CB 0.537 69.421 68.868 0.026 0.000 1.152 267 T HN 0.291 nan 8.240 nan 0.000 0.532 268 D N 1.936 122.360 120.400 0.039 0.000 2.117 268 D HA 0.083 4.723 4.640 -0.000 0.000 0.198 268 D C 1.836 178.151 176.300 0.025 0.000 0.982 268 D CA 0.799 54.852 54.000 0.088 0.000 0.828 268 D CB -0.080 40.820 40.800 0.167 0.000 0.967 268 D HN 0.423 nan 8.370 nan 0.000 0.464 269 I N 1.025 121.575 120.570 -0.034 0.000 2.113 269 I HA -0.264 3.906 4.170 -0.000 0.000 0.238 269 I C 2.197 178.042 176.117 -0.453 0.000 1.070 269 I CA 1.232 62.361 61.300 -0.285 0.000 1.332 269 I CB -0.235 37.675 38.000 -0.151 0.000 1.044 269 I HN -0.129 nan 8.210 nan 0.000 0.402 270 E N 0.752 120.811 120.200 -0.234 0.000 2.097 270 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 270 E C 1.439 177.940 176.600 -0.165 0.000 1.000 270 E CA 1.531 57.822 56.400 -0.182 0.000 0.804 270 E CB -0.260 29.381 29.700 -0.099 0.000 0.740 270 E HN 0.419 nan 8.360 nan 0.000 0.454 271 D N -1.118 119.210 120.400 -0.121 0.000 2.340 271 D HA 0.225 4.865 4.640 -0.000 0.000 0.220 271 D C 0.051 176.324 176.300 -0.044 0.000 1.039 271 D CA 0.761 54.729 54.000 -0.054 0.000 0.866 271 D CB 0.204 41.007 40.800 0.005 0.000 0.913 271 D HN 0.169 nan 8.370 nan 0.000 0.523 272 A N 0.414 123.119 122.820 -0.192 0.000 2.822 272 A HA -0.252 4.068 4.320 -0.000 0.000 0.287 272 A C 0.541 178.353 177.584 0.380 0.000 1.479 272 A CA 0.690 52.676 52.037 -0.086 0.000 0.779 272 A CB -1.617 17.426 19.000 0.073 0.000 1.022 272 A HN 0.066 nan 8.150 nan 0.000 0.532 273 K N -0.909 119.681 120.400 0.318 0.000 2.219 273 K HA 0.256 4.576 4.320 -0.000 0.000 0.258 273 K C 0.669 177.552 176.600 0.472 0.000 1.008 273 K CA 0.064 56.558 56.287 0.346 0.000 0.928 273 K CB 0.817 33.455 32.500 0.231 0.000 0.983 273 K HN 0.749 nan 8.250 nan 0.000 0.484 274 C N 3.490 122.851 119.300 0.102 0.000 3.025 274 C HA 0.095 4.555 4.460 -0.000 0.000 0.547 274 C C 0.762 175.831 174.990 0.132 0.000 1.058 274 C CA -0.415 58.428 59.018 -0.290 0.000 1.164 274 C CB -2.445 24.974 27.740 -0.534 0.000 1.405 274 C HN 0.634 nan 8.230 nan 0.000 0.610 275 S N 1.865 117.722 115.700 0.261 0.000 2.592 275 S HA 0.125 4.595 4.470 -0.000 0.000 0.271 275 S C 0.710 175.286 174.600 -0.040 0.000 1.326 275 S CA -0.530 57.830 58.200 0.266 0.000 1.024 275 S CB 0.442 63.830 63.200 0.312 0.000 0.921 275 S HN 0.882 nan 8.310 nan 0.000 0.527 276 W N 2.614 123.731 121.300 -0.305 0.000 2.325 276 W HA -0.175 4.485 4.660 -0.000 0.000 0.299 276 W C 1.544 177.867 176.519 -0.327 0.000 1.215 276 W CA 1.453 58.424 57.345 -0.623 0.000 1.244 276 W CB -0.425 28.864 29.460 -0.285 0.000 1.140 276 W HN 0.738 nan 8.180 nan 0.000 0.523 277 L N 0.224 121.433 121.223 -0.024 0.000 1.994 277 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 277 L C 2.818 179.401 176.870 -0.478 0.000 1.071 277 L CA 1.666 56.312 54.840 -0.324 0.000 0.745 277 L CB -1.472 40.387 42.059 -0.334 0.000 0.892 277 L HN 0.085 nan 8.230 nan 0.000 0.431 278 A N -0.506 122.247 122.820 -0.112 0.000 1.917 278 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 278 A C 2.312 179.835 177.584 -0.101 0.000 1.182 278 A CA 2.126 54.195 52.037 0.053 0.000 0.633 278 A CB -0.913 18.310 19.000 0.372 0.000 0.819 278 A HN 0.230 nan 8.150 nan 0.000 0.448 279 V N -0.175 119.614 119.914 -0.208 0.000 2.307 279 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 279 V C 2.773 178.617 176.094 -0.416 0.000 1.045 279 V CA 2.418 64.558 62.300 -0.266 0.000 1.024 279 V CB -1.301 30.290 31.823 -0.386 0.000 0.651 279 V HN 0.662 nan 8.190 nan 0.000 0.449 280 T N 0.288 114.409 114.554 -0.722 0.000 2.788 280 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 280 T C 1.648 176.098 174.700 -0.416 0.000 1.044 280 T CA 1.928 63.601 62.100 -0.711 0.000 1.139 280 T CB -0.479 67.652 68.868 -1.228 0.000 0.867 280 T HN 0.419 nan 8.240 nan 0.000 0.454 281 F N 2.425 122.090 119.950 -0.475 0.000 2.011 281 F HA -0.111 4.416 4.527 -0.000 0.000 0.296 281 F C 1.865 177.465 175.800 -0.333 0.000 1.144 281 F CA 1.375 59.181 58.000 -0.323 0.000 1.185 281 F CB -0.645 38.222 39.000 -0.221 0.000 0.961 281 F HN -0.008 nan 8.300 nan 0.000 0.485 282 L N 0.354 121.416 121.223 -0.267 0.000 2.450 282 L HA -0.161 4.179 4.340 -0.000 0.000 0.225 282 L C 2.527 179.206 176.870 -0.317 0.000 1.145 282 L CA 0.899 55.526 54.840 -0.355 0.000 0.801 282 L CB -1.497 40.404 42.059 -0.263 0.000 0.924 282 L HN 0.450 nan 8.230 nan 0.000 0.447 283 G N 0.485 109.101 108.800 -0.307 0.000 2.572 283 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 283 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 283 G C 1.505 176.259 174.900 -0.243 0.000 1.133 283 G CA 0.658 45.611 45.100 -0.243 0.000 0.791 283 G HN 0.563 nan 8.290 nan 0.000 0.538 284 K N -1.096 119.108 120.400 -0.328 0.000 2.554 284 K HA 0.583 4.903 4.320 -0.000 0.000 0.211 284 K C 0.537 176.937 176.600 -0.334 0.000 1.226 284 K CA -0.008 56.115 56.287 -0.274 0.000 1.025 284 K CB 0.700 33.071 32.500 -0.214 0.000 1.021 284 K HN 0.105 nan 8.250 nan 0.000 0.600 285 A N 2.124 124.640 122.820 -0.507 0.000 2.302 285 A HA 0.384 4.704 4.320 -0.000 0.000 0.285 285 A C -0.336 177.066 177.584 -0.303 0.000 1.105 285 A CA -0.633 51.084 52.037 -0.533 0.000 0.816 285 A CB 0.233 18.603 19.000 -1.049 0.000 1.067 285 A HN 0.589 nan 8.150 nan 0.000 0.489 286 N N 0.611 119.188 118.700 -0.204 0.000 2.347 286 N HA 0.412 5.152 4.740 -0.000 0.000 0.253 286 N C 0.957 176.411 175.510 -0.094 0.000 1.274 286 N CA 0.140 53.118 53.050 -0.120 0.000 0.941 286 N CB 0.500 38.941 38.487 -0.077 0.000 1.200 286 N HN 0.583 nan 8.380 nan 0.000 0.514 287 A N -0.160 122.624 122.820 -0.061 0.000 1.948 287 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 287 A C 2.161 179.737 177.584 -0.014 0.000 1.177 287 A CA 2.188 54.202 52.037 -0.038 0.000 0.636 287 A CB -1.628 17.357 19.000 -0.026 0.000 0.815 287 A HN 0.871 nan 8.150 nan 0.000 0.449 288 A N -1.111 121.705 122.820 -0.007 0.000 1.968 288 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 288 A C 2.113 179.724 177.584 0.045 0.000 1.169 288 A CA 1.519 53.565 52.037 0.015 0.000 0.638 288 A CB -0.400 18.607 19.000 0.012 0.000 0.812 288 A HN 0.660 nan 8.150 nan 0.000 0.446 289 Q N -0.581 119.247 119.800 0.047 0.000 2.049 289 Q HA -0.065 4.275 4.340 -0.000 0.000 0.198 289 Q C 2.147 178.283 176.000 0.227 0.000 0.971 289 Q CA 1.407 57.302 55.803 0.152 0.000 0.833 289 Q CB -0.330 28.454 28.738 0.077 0.000 0.896 289 Q HN 0.434 nan 8.270 nan 0.000 0.434 290 V N 1.363 121.320 119.914 0.073 0.000 2.250 290 V HA -0.362 3.758 4.120 -0.000 0.000 0.250 290 V C 2.302 178.444 176.094 0.079 0.000 1.060 290 V CA 2.132 64.463 62.300 0.052 0.000 1.030 290 V CB -1.077 30.710 31.823 -0.060 0.000 0.643 290 V HN 0.457 nan 8.190 nan 0.000 0.445 291 A N -0.922 121.929 122.820 0.051 0.000 1.902 291 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 291 A C 2.295 179.907 177.584 0.046 0.000 1.181 291 A CA 2.073 54.134 52.037 0.039 0.000 0.623 291 A CB -0.521 18.494 19.000 0.026 0.000 0.818 291 A HN 0.654 nan 8.150 nan 0.000 0.443 292 E N -1.240 118.997 120.200 0.061 0.000 2.047 292 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 292 E C 1.800 178.403 176.600 0.006 0.000 0.987 292 E CA 1.180 57.600 56.400 0.033 0.000 0.799 292 E CB -0.287 29.440 29.700 0.044 0.000 0.752 292 E HN 0.589 nan 8.360 nan 0.000 0.449 293 F N 1.811 121.677 119.950 -0.141 0.000 2.063 293 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 293 F C 2.122 177.761 175.800 -0.268 0.000 1.109 293 F CA 1.998 59.822 58.000 -0.293 0.000 1.212 293 F CB -0.029 38.720 39.000 -0.418 0.000 0.973 293 F HN -0.094 nan 8.300 nan 0.000 0.480 294 K N 0.094 120.509 120.400 0.024 0.000 2.074 294 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 294 K C 2.231 178.822 176.600 -0.014 0.000 1.048 294 K CA 1.405 57.666 56.287 -0.044 0.000 0.926 294 K CB -0.616 31.899 32.500 0.025 0.000 0.713 294 K HN 0.423 nan 8.250 nan 0.000 0.444 295 A N 1.283 124.086 122.820 -0.028 0.000 2.015 295 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 295 A C 1.589 179.134 177.584 -0.065 0.000 1.163 295 A CA 1.407 53.428 52.037 -0.027 0.000 0.646 295 A CB -0.134 18.852 19.000 -0.024 0.000 0.806 295 A HN 0.289 nan 8.150 nan 0.000 0.448 296 N N -2.660 115.956 118.700 -0.140 0.000 2.273 296 N HA 0.076 4.816 4.740 -0.000 0.000 0.192 296 N C -0.477 174.904 175.510 -0.214 0.000 1.132 296 N CA -0.108 52.836 53.050 -0.176 0.000 0.887 296 N CB 0.261 38.626 38.487 -0.202 0.000 1.048 296 N HN 0.449 nan 8.380 nan 0.000 0.490 297 Y N 1.826 121.830 120.300 -0.493 0.000 2.411 297 Y HA 0.313 4.863 4.550 -0.000 0.000 0.333 297 Y C 1.281 177.084 175.900 -0.162 0.000 1.186 297 Y CA 0.803 58.599 58.100 -0.507 0.000 1.381 297 Y CB 0.482 38.437 38.460 -0.843 0.000 1.273 297 Y HN 0.341 nan 8.280 nan 0.000 0.546 298 G N 4.001 112.461 108.800 -0.566 0.000 2.303 298 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.260 298 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.260 298 G C -0.837 173.955 174.900 -0.180 0.000 1.106 298 G CA 0.079 44.976 45.100 -0.338 0.000 0.900 298 G HN 0.749 nan 8.290 nan 0.000 0.495 299 D N -0.449 119.837 120.400 -0.190 0.000 2.890 299 D HA 0.258 4.898 4.640 -0.000 0.000 0.233 299 D C 1.297 177.530 176.300 -0.111 0.000 1.306 299 D CA -0.771 53.158 54.000 -0.119 0.000 0.929 299 D CB 0.811 41.552 40.800 -0.100 0.000 1.512 299 D HN 0.001 nan 8.370 nan 0.000 0.568 300 K N 1.090 121.442 120.400 -0.080 0.000 2.362 300 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 300 K C 0.616 177.180 176.600 -0.060 0.000 1.045 300 K CA 0.567 56.816 56.287 -0.063 0.000 0.936 300 K CB 0.039 32.514 32.500 -0.041 0.000 0.747 300 K HN 0.479 nan 8.250 nan 0.000 0.467 301 D N 1.583 121.945 120.400 -0.063 0.000 2.451 301 D HA -0.032 4.608 4.640 -0.000 0.000 0.254 301 D C -1.905 174.356 176.300 -0.065 0.000 1.204 301 D CA -1.306 52.659 54.000 -0.057 0.000 0.896 301 D CB 1.271 42.037 40.800 -0.056 0.000 1.136 301 D HN -0.050 nan 8.370 nan 0.000 0.499 302 P HA -0.058 nan 4.420 nan 0.000 0.222 302 P C 0.792 178.057 177.300 -0.058 0.000 1.147 302 P CA 0.813 63.880 63.100 -0.055 0.000 0.790 302 P CB 0.236 31.912 31.700 -0.041 0.000 0.780 303 A N -0.132 122.656 122.820 -0.054 0.000 2.016 303 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 303 A C 2.033 179.575 177.584 -0.070 0.000 1.162 303 A CA 1.070 53.075 52.037 -0.053 0.000 0.662 303 A CB -0.645 18.330 19.000 -0.042 0.000 0.812 303 A HN 0.106 nan 8.150 nan 0.000 0.450 304 K N -0.133 120.217 120.400 -0.083 0.000 2.031 304 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 304 K C 1.854 178.368 176.600 -0.143 0.000 1.049 304 K CA 1.361 57.582 56.287 -0.109 0.000 0.939 304 K CB -0.443 31.990 32.500 -0.111 0.000 0.717 304 K HN 0.305 nan 8.250 nan 0.000 0.438 305 V N 1.911 121.743 119.914 -0.136 0.000 2.407 305 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 305 V C 2.492 178.504 176.094 -0.138 0.000 1.055 305 V CA 2.007 64.217 62.300 -0.150 0.000 1.049 305 V CB -0.857 30.893 31.823 -0.122 0.000 0.662 305 V HN 0.325 nan 8.190 nan 0.000 0.455 306 A N -0.117 122.643 122.820 -0.101 0.000 1.933 306 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 306 A C 2.400 179.932 177.584 -0.087 0.000 1.175 306 A CA 2.038 54.030 52.037 -0.076 0.000 0.628 306 A CB -0.663 18.307 19.000 -0.050 0.000 0.814 306 A HN 0.349 nan 8.150 nan 0.000 0.444 307 V N -0.292 119.559 119.914 -0.106 0.000 2.407 307 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 307 V C 2.553 178.531 176.094 -0.193 0.000 1.055 307 V CA 1.965 64.194 62.300 -0.117 0.000 1.049 307 V CB -0.638 31.118 31.823 -0.111 0.000 0.662 307 V HN 0.394 nan 8.190 nan 0.000 0.455 308 V N -0.296 119.449 119.914 -0.282 0.000 2.427 308 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 308 V C 2.388 178.128 176.094 -0.589 0.000 1.051 308 V CA 1.730 63.728 62.300 -0.503 0.000 1.048 308 V CB -0.736 30.778 31.823 -0.516 0.000 0.666 308 V HN 0.533 nan 8.190 nan 0.000 0.456 309 K N -0.032 120.189 120.400 -0.298 0.000 2.057 309 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 309 K C 2.398 179.035 176.600 0.061 0.000 1.049 309 K CA 1.198 57.436 56.287 -0.081 0.000 0.931 309 K CB -0.265 32.208 32.500 -0.046 0.000 0.714 309 K HN 0.290 nan 8.250 nan 0.000 0.440 310 R N 1.366 121.861 120.500 -0.008 0.000 2.094 310 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 310 R C 2.343 178.689 176.300 0.076 0.000 1.137 310 R CA 1.506 57.631 56.100 0.042 0.000 0.943 310 R CB -0.462 29.840 30.300 0.003 0.000 0.850 310 R HN 0.138 nan 8.270 nan 0.000 0.433 311 L N -0.216 121.008 121.223 0.001 0.000 2.079 311 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 311 L C 2.480 179.528 176.870 0.297 0.000 1.081 311 L CA 1.272 56.169 54.840 0.095 0.000 0.752 311 L CB -0.614 41.413 42.059 -0.053 0.000 0.896 311 L HN 0.225 nan 8.230 nan 0.000 0.433 312 Y N -0.260 120.135 120.300 0.158 0.000 2.089 312 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 312 Y C 2.972 179.025 175.900 0.255 0.000 1.139 312 Y CA 0.871 59.131 58.100 0.268 0.000 1.123 312 Y CB -1.177 37.496 38.460 0.355 0.000 0.980 312 Y HN 0.089 nan 8.280 nan 0.000 0.493 313 S N -0.016 115.930 115.700 0.409 0.000 2.368 313 S HA -0.266 4.204 4.470 -0.000 0.000 0.226 313 S C 1.872 176.565 174.600 0.154 0.000 1.044 313 S CA 1.815 60.132 58.200 0.194 0.000 1.062 313 S CB -0.400 62.900 63.200 0.167 0.000 0.931 313 S HN 0.515 nan 8.310 nan 0.000 0.440 314 E N 0.346 120.651 120.200 0.175 0.000 2.331 314 E HA -0.090 4.260 4.350 -0.000 0.000 0.199 314 E C 1.574 178.259 176.600 0.141 0.000 1.008 314 E CA 0.838 57.321 56.400 0.137 0.000 0.843 314 E CB -0.110 29.672 29.700 0.138 0.000 0.761 314 E HN 0.505 nan 8.360 nan 0.000 0.507 315 A N 1.105 124.045 122.820 0.200 0.000 2.387 315 A HA 0.053 4.373 4.320 -0.000 0.000 0.234 315 A C 0.658 178.302 177.584 0.101 0.000 1.253 315 A CA -0.013 52.124 52.037 0.166 0.000 0.894 315 A CB 0.048 19.227 19.000 0.299 0.000 0.963 315 A HN 0.251 nan 8.150 nan 0.000 0.508 316 N N -1.000 117.755 118.700 0.091 0.000 2.758 316 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 316 N C 0.233 175.790 175.510 0.079 0.000 1.076 316 N CA 0.863 53.949 53.050 0.061 0.000 0.696 316 N CB -2.059 36.453 38.487 0.043 0.000 0.979 316 N HN 0.475 nan 8.380 nan 0.000 0.550 317 L N -0.164 121.119 121.223 0.100 0.000 2.478 317 L HA -0.013 4.327 4.340 -0.000 0.000 0.223 317 L C 1.980 178.990 176.870 0.234 0.000 1.140 317 L CA 0.490 55.420 54.840 0.151 0.000 0.842 317 L CB -0.157 41.987 42.059 0.142 0.000 0.953 317 L HN 0.283 nan 8.230 nan 0.000 0.452 318 Q N -0.110 119.766 119.800 0.125 0.000 2.369 318 Q HA -0.049 4.291 4.340 -0.000 0.000 0.206 318 Q C 2.292 178.409 176.000 0.196 0.000 0.963 318 Q CA 1.213 57.091 55.803 0.124 0.000 0.894 318 Q CB -0.116 28.618 28.738 -0.008 0.000 0.965 318 Q HN 0.526 nan 8.270 nan 0.000 0.475 319 A N 1.688 124.606 122.820 0.163 0.000 1.840 319 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 319 A C 1.635 179.344 177.584 0.210 0.000 1.198 319 A CA 1.522 53.651 52.037 0.153 0.000 0.608 319 A CB -0.547 18.511 19.000 0.097 0.000 0.839 319 A HN 0.214 nan 8.150 nan 0.000 0.443 320 D N -0.961 119.580 120.400 0.235 0.000 2.149 320 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 320 D C 1.517 178.095 176.300 0.463 0.000 1.001 320 D CA 1.738 55.922 54.000 0.307 0.000 0.849 320 D CB -0.333 40.632 40.800 0.276 0.000 0.939 320 D HN 0.527 nan 8.370 nan 0.000 0.449 321 F N 0.948 121.121 119.950 0.372 0.000 2.098 321 F HA -0.019 4.508 4.527 -0.000 0.000 0.294 321 F C 2.275 178.197 175.800 0.203 0.000 1.107 321 F CA 1.363 59.495 58.000 0.221 0.000 1.234 321 F CB -0.400 38.613 39.000 0.021 0.000 1.002 321 F HN -0.046 nan 8.300 nan 0.000 0.472 322 A N 0.855 123.942 122.820 0.445 0.000 1.903 322 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 322 A C 2.385 180.032 177.584 0.105 0.000 1.191 322 A CA 2.456 54.658 52.037 0.276 0.000 0.638 322 A CB -1.731 17.411 19.000 0.236 0.000 0.823 322 A HN 0.588 nan 8.150 nan 0.000 0.451 323 A N -1.724 121.169 122.820 0.122 0.000 1.902 323 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 323 A C 2.155 179.780 177.584 0.068 0.000 1.181 323 A CA 1.747 53.837 52.037 0.087 0.000 0.623 323 A CB -0.817 18.251 19.000 0.113 0.000 0.818 323 A HN 0.845 nan 8.150 nan 0.000 0.443 324 Y N 0.658 120.931 120.300 -0.046 0.000 2.145 324 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 324 Y C 2.247 178.048 175.900 -0.164 0.000 1.145 324 Y CA 2.194 60.237 58.100 -0.095 0.000 1.148 324 Y CB -0.567 37.821 38.460 -0.120 0.000 0.981 324 Y HN 0.516 nan 8.280 nan 0.000 0.507 325 E N 0.059 120.013 120.200 -0.410 0.000 2.049 325 E HA -0.272 4.078 4.350 -0.000 0.000 0.198 325 E C 2.277 178.719 176.600 -0.263 0.000 1.007 325 E CA 1.506 57.695 56.400 -0.352 0.000 0.809 325 E CB -0.429 29.218 29.700 -0.090 0.000 0.749 325 E HN 0.573 nan 8.360 nan 0.000 0.450 326 A N 0.643 123.378 122.820 -0.143 0.000 1.969 326 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 326 A C 2.000 179.488 177.584 -0.160 0.000 1.169 326 A CA 1.716 53.686 52.037 -0.112 0.000 0.635 326 A CB -0.514 18.460 19.000 -0.043 0.000 0.810 326 A HN 0.338 nan 8.150 nan 0.000 0.445 327 E N 0.072 120.171 120.200 -0.168 0.000 2.077 327 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 327 E C 1.746 178.180 176.600 -0.275 0.000 0.989 327 E CA 1.625 57.923 56.400 -0.170 0.000 0.800 327 E CB -0.418 29.226 29.700 -0.093 0.000 0.746 327 E HN 0.233 nan 8.360 nan 0.000 0.452 328 V N -0.191 119.467 119.914 -0.426 0.000 2.427 328 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 328 V C 2.394 178.121 176.094 -0.612 0.000 1.051 328 V CA 1.403 63.370 62.300 -0.555 0.000 1.048 328 V CB -0.318 31.056 31.823 -0.748 0.000 0.666 328 V HN 0.185 nan 8.190 nan 0.000 0.456 329 V N -0.188 119.445 119.914 -0.470 0.000 2.255 329 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 329 V C 2.587 178.464 176.094 -0.361 0.000 1.051 329 V CA 2.296 64.364 62.300 -0.387 0.000 1.018 329 V CB -0.775 30.935 31.823 -0.188 0.000 0.641 329 V HN 0.469 nan 8.190 nan 0.000 0.445 330 R N -0.167 120.173 120.500 -0.267 0.000 2.136 330 R HA -0.259 4.081 4.340 -0.000 0.000 0.242 330 R C 2.327 178.475 176.300 -0.253 0.000 1.131 330 R CA 2.443 58.415 56.100 -0.213 0.000 0.937 330 R CB -0.418 29.784 30.300 -0.163 0.000 0.863 330 R HN 0.658 nan 8.270 nan 0.000 0.435 331 E N -0.328 119.695 120.200 -0.296 0.000 2.152 331 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 331 E C 2.053 178.450 176.600 -0.339 0.000 0.983 331 E CA 1.071 57.308 56.400 -0.273 0.000 0.818 331 E CB 0.097 29.645 29.700 -0.253 0.000 0.758 331 E HN 0.144 nan 8.360 nan 0.000 0.467 332 V N 1.687 121.294 119.914 -0.510 0.000 2.307 332 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 332 V C 2.050 177.868 176.094 -0.460 0.000 1.045 332 V CA 1.801 63.717 62.300 -0.639 0.000 1.024 332 V CB -0.432 30.643 31.823 -1.247 0.000 0.651 332 V HN 0.207 nan 8.190 nan 0.000 0.449 333 E N -0.060 119.902 120.200 -0.397 0.000 2.153 333 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 333 E C 2.404 178.893 176.600 -0.185 0.000 0.988 333 E CA 1.449 57.702 56.400 -0.246 0.000 0.811 333 E CB -0.214 29.377 29.700 -0.182 0.000 0.746 333 E HN 0.521 nan 8.360 nan 0.000 0.466 334 S N 0.574 116.161 115.700 -0.188 0.000 2.355 334 S HA -0.106 4.364 4.470 -0.000 0.000 0.222 334 S C 1.998 176.518 174.600 -0.133 0.000 1.031 334 S CA 0.744 58.859 58.200 -0.141 0.000 0.993 334 S CB -0.113 63.006 63.200 -0.135 0.000 0.859 334 S HN 0.150 nan 8.310 nan 0.000 0.453 335 L N 0.828 121.950 121.223 -0.168 0.000 2.046 335 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 335 L C 2.373 179.175 176.870 -0.113 0.000 1.077 335 L CA 1.173 55.929 54.840 -0.141 0.000 0.747 335 L CB -0.519 41.436 42.059 -0.173 0.000 0.896 335 L HN 0.352 nan 8.230 nan 0.000 0.432 336 I N -0.579 119.906 120.570 -0.141 0.000 2.127 336 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 336 I C 2.620 178.697 176.117 -0.067 0.000 1.075 336 I CA 1.131 62.368 61.300 -0.105 0.000 1.334 336 I CB -0.357 37.567 38.000 -0.127 0.000 1.040 336 I HN 0.256 nan 8.210 nan 0.000 0.405 337 E N 0.764 120.918 120.200 -0.076 0.000 2.108 337 E HA -0.301 4.049 4.350 -0.000 0.000 0.203 337 E C 2.134 178.709 176.600 -0.042 0.000 1.022 337 E CA 1.645 58.011 56.400 -0.057 0.000 0.823 337 E CB -0.531 29.130 29.700 -0.065 0.000 0.744 337 E HN 0.627 nan 8.360 nan 0.000 0.456 338 Q N -0.047 119.726 119.800 -0.046 0.000 2.079 338 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 338 Q C 2.630 178.623 176.000 -0.012 0.000 0.974 338 Q CA 0.886 56.670 55.803 -0.032 0.000 0.840 338 Q CB -0.259 28.455 28.738 -0.040 0.000 0.898 338 Q HN 0.303 nan 8.270 nan 0.000 0.430 339 L N 0.974 122.199 121.223 0.003 0.000 2.083 339 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 339 L C 2.442 179.341 176.870 0.048 0.000 1.083 339 L CA 1.102 55.973 54.840 0.053 0.000 0.752 339 L CB -0.425 41.712 42.059 0.131 0.000 0.899 339 L HN 0.134 nan 8.230 nan 0.000 0.433 340 K N -0.161 120.249 120.400 0.016 0.000 2.173 340 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 340 K C 2.031 178.634 176.600 0.004 0.000 1.046 340 K CA 1.433 57.723 56.287 0.004 0.000 0.929 340 K CB -0.328 32.162 32.500 -0.017 0.000 0.720 340 K HN 0.159 nan 8.250 nan 0.000 0.453 341 V N 1.999 121.914 119.914 0.000 0.000 2.214 341 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 341 V C 2.137 178.234 176.094 0.005 0.000 1.051 341 V CA 1.915 64.214 62.300 -0.002 0.000 1.003 341 V CB -0.322 31.496 31.823 -0.007 0.000 0.635 341 V HN 0.340 nan 8.190 nan 0.000 0.447 342 K N 0.509 120.915 120.400 0.010 0.000 2.305 342 K HA 0.067 4.387 4.320 -0.000 0.000 0.199 342 K C 0.584 177.203 176.600 0.033 0.000 1.047 342 K CA 1.097 57.392 56.287 0.013 0.000 0.976 342 K CB 0.158 32.658 32.500 0.001 0.000 0.765 342 K HN 0.643 nan 8.250 nan 0.000 0.474 343 S N -0.027 115.702 115.700 0.047 0.000 2.397 343 S HA 0.255 4.725 4.470 -0.000 0.000 0.190 343 S C -2.701 171.937 174.600 0.064 0.000 1.100 343 S CA -1.041 57.209 58.200 0.082 0.000 1.150 343 S CB 1.687 64.975 63.200 0.147 0.000 1.302 343 S HN -0.215 nan 8.310 nan 0.000 0.417 344 P HA -0.035 nan 4.420 nan 0.000 0.217 344 P C 1.384 178.641 177.300 -0.073 0.000 1.150 344 P CA 1.228 64.310 63.100 -0.029 0.000 0.832 344 P CB -0.039 31.636 31.700 -0.043 0.000 0.787 345 T N -1.091 113.372 114.554 -0.151 0.000 2.809 345 T HA -0.082 4.268 4.350 -0.000 0.000 0.260 345 T C 1.486 176.037 174.700 -0.248 0.000 1.039 345 T CA 0.680 62.616 62.100 -0.273 0.000 1.141 345 T CB -1.151 67.412 68.868 -0.508 0.000 0.869 345 T HN 0.006 nan 8.240 nan 0.000 0.437 346 F N 2.499 122.246 119.950 -0.339 0.000 2.091 346 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 346 F C 2.531 178.292 175.800 -0.065 0.000 1.103 346 F CA 1.283 59.235 58.000 -0.081 0.000 1.228 346 F CB -0.497 38.592 39.000 0.148 0.000 0.984 346 F HN 0.160 nan 8.300 nan 0.000 0.477 347 A N -0.263 122.561 122.820 0.007 0.000 1.948 347 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 347 A C 2.010 179.501 177.584 -0.156 0.000 1.177 347 A CA 2.060 54.048 52.037 -0.081 0.000 0.636 347 A CB -0.961 18.029 19.000 -0.018 0.000 0.815 347 A HN 0.495 nan 8.150 nan 0.000 0.449 348 E N 0.310 120.421 120.200 -0.149 0.000 2.110 348 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 348 E C 2.227 178.720 176.600 -0.178 0.000 0.988 348 E CA 1.580 57.895 56.400 -0.142 0.000 0.804 348 E CB -0.301 29.322 29.700 -0.128 0.000 0.745 348 E HN 0.556 nan 8.360 nan 0.000 0.458 349 S N -0.671 114.875 115.700 -0.256 0.000 2.345 349 S HA -0.112 4.358 4.470 -0.000 0.000 0.220 349 S C 2.100 176.508 174.600 -0.321 0.000 1.031 349 S CA 1.158 59.188 58.200 -0.283 0.000 0.996 349 S CB -0.447 62.551 63.200 -0.336 0.000 0.882 349 S HN 0.162 nan 8.310 nan 0.000 0.445 350 V N 2.515 122.139 119.914 -0.483 0.000 2.380 350 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 350 V C 2.679 178.673 176.094 -0.166 0.000 1.063 350 V CA 1.741 63.822 62.300 -0.364 0.000 1.055 350 V CB -1.380 30.197 31.823 -0.409 0.000 0.657 350 V HN 0.544 nan 8.190 nan 0.000 0.455 351 A N -0.301 122.434 122.820 -0.142 0.000 1.883 351 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 351 A C 2.431 180.000 177.584 -0.024 0.000 1.186 351 A CA 2.267 54.279 52.037 -0.043 0.000 0.624 351 A CB -0.762 18.204 19.000 -0.057 0.000 0.822 351 A HN 0.326 nan 8.150 nan 0.000 0.444 352 V N -0.380 119.481 119.914 -0.087 0.000 2.233 352 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 352 V C 2.586 178.610 176.094 -0.117 0.000 1.050 352 V CA 2.126 64.365 62.300 -0.101 0.000 1.010 352 V CB -0.906 30.846 31.823 -0.117 0.000 0.637 352 V HN 0.380 nan 8.190 nan 0.000 0.444 353 V N -0.368 119.469 119.914 -0.127 0.000 2.250 353 V HA -0.392 3.728 4.120 -0.000 0.000 0.253 353 V C 2.100 178.168 176.094 -0.043 0.000 1.065 353 V CA 2.890 65.117 62.300 -0.121 0.000 1.039 353 V CB -0.832 30.957 31.823 -0.056 0.000 0.647 353 V HN 0.839 nan 8.190 nan 0.000 0.446 354 W N 0.801 121.996 121.300 -0.175 0.000 2.358 354 W HA -0.205 4.455 4.660 -0.000 0.000 0.303 354 W C 2.458 178.930 176.519 -0.077 0.000 1.208 354 W CA 1.913 59.163 57.345 -0.159 0.000 1.274 354 W CB -0.023 29.312 29.460 -0.207 0.000 1.138 354 W HN 0.431 nan 8.180 nan 0.000 0.515 355 E N 0.888 120.926 120.200 -0.269 0.000 2.031 355 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 355 E C 2.162 178.603 176.600 -0.265 0.000 0.994 355 E CA 1.678 57.893 56.400 -0.308 0.000 0.800 355 E CB -0.244 29.369 29.700 -0.144 0.000 0.752 355 E HN 0.168 nan 8.360 nan 0.000 0.447 356 K N -0.406 119.857 120.400 -0.228 0.000 2.063 356 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 356 K C 2.219 178.713 176.600 -0.175 0.000 1.048 356 K CA 2.009 58.160 56.287 -0.228 0.000 0.928 356 K CB -0.140 32.086 32.500 -0.457 0.000 0.713 356 K HN 0.126 nan 8.250 nan 0.000 0.442 357 T N -0.490 113.946 114.554 -0.197 0.000 2.777 357 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 357 T C 1.633 176.346 174.700 0.023 0.000 1.040 357 T CA 1.640 63.774 62.100 0.057 0.000 1.141 357 T CB -0.372 68.623 68.868 0.213 0.000 0.868 357 T HN 0.391 nan 8.240 nan 0.000 0.444 358 H N 2.521 121.275 119.070 -0.526 0.000 2.456 358 H HA -0.025 4.531 4.556 -0.000 0.000 0.296 358 H C 1.437 176.664 175.328 -0.169 0.000 1.079 358 H CA 1.476 57.133 56.048 -0.652 0.000 1.322 358 H CB -0.001 28.854 29.762 -1.511 0.000 1.388 358 H HN 0.458 nan 8.280 nan 0.000 0.538 359 K N 0.042 120.232 120.400 -0.351 0.000 2.536 359 K HA 0.160 4.480 4.320 -0.000 0.000 0.203 359 K C -0.057 176.483 176.600 -0.100 0.000 1.063 359 K CA -0.560 55.535 56.287 -0.321 0.000 1.063 359 K CB 0.458 32.731 32.500 -0.378 0.000 0.843 359 K HN 0.179 nan 8.250 nan 0.000 0.521 360 R N 1.971 122.479 120.500 0.013 0.000 2.734 360 R HA 0.108 4.448 4.340 -0.000 0.000 0.266 360 R C -0.037 176.270 176.300 0.012 0.000 1.044 360 R CA -0.106 56.046 56.100 0.085 0.000 1.128 360 R CB 0.289 30.737 30.300 0.246 0.000 1.010 360 R HN 0.256 nan 8.270 nan 0.000 0.461 361 K N 0.725 121.123 120.400 -0.003 0.000 2.521 361 K HA 0.137 4.457 4.320 -0.000 0.000 0.213 361 K C -0.182 176.397 176.600 -0.035 0.000 1.223 361 K CA -0.728 55.540 56.287 -0.033 0.000 1.013 361 K CB 0.409 32.886 32.500 -0.037 0.000 1.017 361 K HN 0.661 nan 8.250 nan 0.000 0.591 362 K N 0.000 120.381 120.400 -0.031 0.000 2.780 362 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 362 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 362 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543