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 2v69_1_H DATA FIRST_RESID 12 DATA SEQUENCE GFKAGVKDYR LTYYTPDYVV RDTDILAAFR MTPQPGVPPE ECGAAVAAES DATA SEQUENCE STGTWTTVWT DGLTSLDRYK GRCYDIEPVP GEDNQYIAYV AYXIDLFEEG DATA SEQUENCE SVTNMFTSIV GNVFGFKALR ALRLEDLRIP PAYVKTFVGX PHGIQVERDK DATA SEQUENCE LNKYGRGLLG CTIKPKLGLS AKNYGRAVYE CLRGGLDFTX DDENVNSQPF DATA SEQUENCE MRWRDRFLFV AEAIYKAQAE TGEVKGHYLN ATAGTCEEMM KRAVXAKELG DATA SEQUENCE VPIIMHDYLT GGFTANTSLA IYCRDNGLLL HIHRAMHAVI DRQRNHGIHF DATA SEQUENCE RVLAKALRMS GGDHLHSGTV VGKLEGEREV TLGFVDLMRD DYVEKDRSRG DATA SEQUENCE IYFTQDWXSM PGVMPVASGG IHVWHMPALV EIFGDDACLQ FGGGTLGHPW DATA SEQUENCE GNAPGAAANR VALEACTQAR NEGRDLAREG GDVIRSACKW SPELAAACEV DATA SEQUENCE WKEIKFEF 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 12 G C 0.000 175.001 174.900 0.168 0.000 0.946 12 G CA 0.000 45.160 45.100 0.100 0.000 0.502 13 F N 1.700 121.669 119.950 0.032 0.000 2.421 13 F HA 0.694 5.225 4.527 0.007 0.000 0.358 13 F C 0.029 175.844 175.800 0.025 0.000 1.115 13 F CA -1.349 56.681 58.000 0.049 0.000 1.160 13 F CB 1.326 40.379 39.000 0.088 0.000 1.123 13 F HN 0.131 nan 8.300 nan 0.000 0.508 14 K N 6.360 126.598 120.400 -0.269 0.000 2.414 14 K HA 0.504 4.828 4.320 0.007 0.000 0.251 14 K C -0.336 175.946 176.600 -0.530 0.000 1.037 14 K CA -0.357 55.684 56.287 -0.411 0.000 0.980 14 K CB 0.966 33.371 32.500 -0.158 0.000 1.280 14 K HN 0.831 nan 8.250 nan 0.000 0.451 15 A N 1.948 124.260 122.820 -0.848 0.000 2.536 15 A HA 0.450 4.774 4.320 0.007 0.000 0.234 15 A C 0.652 178.122 177.584 -0.191 0.000 1.076 15 A CA 1.080 52.843 52.037 -0.458 0.000 0.769 15 A CB -0.258 18.537 19.000 -0.342 0.000 1.020 15 A HN 0.936 nan 8.150 nan 0.000 0.508 16 G N -1.252 107.487 108.800 -0.102 0.000 2.619 16 G HA2 0.239 4.203 3.960 0.007 0.000 0.686 16 G HA3 0.239 4.203 3.960 0.007 0.000 0.686 16 G C -0.535 174.323 174.900 -0.070 0.000 1.256 16 G CA -0.551 44.508 45.100 -0.069 0.000 0.826 16 G HN 1.631 nan 8.290 nan 0.000 0.619 17 V N 1.741 121.641 119.914 -0.023 0.000 2.811 17 V HA 0.570 4.695 4.120 0.007 0.000 0.302 17 V C 0.897 176.971 176.094 -0.033 0.000 1.063 17 V CA 1.243 63.537 62.300 -0.010 0.000 1.088 17 V CB 1.091 32.974 31.823 0.099 0.000 0.982 17 V HN 1.173 nan 8.190 nan 0.000 0.485 18 K N 1.517 121.875 120.400 -0.069 0.000 2.466 18 K HA 0.548 4.873 4.320 0.007 0.000 0.277 18 K C -1.577 174.956 176.600 -0.111 0.000 1.039 18 K CA -1.071 55.178 56.287 -0.062 0.000 0.904 18 K CB 1.511 33.986 32.500 -0.041 0.000 1.506 18 K HN 0.332 nan 8.250 nan 0.000 0.441 19 D N 0.672 121.035 120.400 -0.061 0.000 2.382 19 D HA 0.122 4.766 4.640 0.007 0.000 0.245 19 D C 0.505 176.801 176.300 -0.007 0.000 1.120 19 D CA 0.015 53.986 54.000 -0.048 0.000 0.890 19 D CB 0.300 41.105 40.800 0.008 0.000 1.201 19 D HN 0.420 nan 8.370 nan 0.000 0.433 20 Y N 1.493 121.855 120.300 0.102 0.000 2.224 20 Y HA -0.204 4.350 4.550 0.008 0.000 0.289 20 Y C 2.337 178.350 175.900 0.189 0.000 1.146 20 Y CA 1.204 59.409 58.100 0.176 0.000 1.182 20 Y CB -0.310 38.201 38.460 0.085 0.000 0.983 20 Y HN 0.458 nan 8.280 nan 0.000 0.524 21 R N 0.340 120.990 120.500 0.249 0.000 2.159 21 R HA -0.152 4.192 4.340 0.007 0.000 0.237 21 R C 1.839 178.248 176.300 0.182 0.000 1.131 21 R CA 1.713 57.932 56.100 0.199 0.000 0.982 21 R CB -1.191 29.148 30.300 0.065 0.000 0.868 21 R HN 0.333 nan 8.270 nan 0.000 0.453 22 L N 0.869 122.163 121.223 0.119 0.000 2.013 22 L HA -0.164 4.180 4.340 0.007 0.000 0.212 22 L C 1.965 178.846 176.870 0.019 0.000 1.073 22 L CA 2.009 56.887 54.840 0.063 0.000 0.753 22 L CB -0.556 41.522 42.059 0.032 0.000 0.890 22 L HN 0.347 nan 8.230 nan 0.000 0.432 23 T N -2.912 111.634 114.554 -0.014 0.000 3.042 23 T HA 0.004 4.358 4.350 0.007 0.000 0.245 23 T C 1.209 175.696 174.700 -0.355 0.000 1.029 23 T CA 0.530 62.478 62.100 -0.253 0.000 1.120 23 T CB -0.014 68.581 68.868 -0.454 0.000 0.917 23 T HN 0.170 nan 8.240 nan 0.000 0.467 24 Y N -0.501 119.846 120.300 0.078 0.000 2.449 24 Y HA 0.395 4.950 4.550 0.008 0.000 0.254 24 Y C 0.199 176.140 175.900 0.069 0.000 1.140 24 Y CA -1.254 56.869 58.100 0.038 0.000 1.272 24 Y CB 0.267 38.740 38.460 0.023 0.000 1.114 24 Y HN 0.173 nan 8.280 nan 0.000 0.525 25 Y N 2.274 122.627 120.300 0.088 0.000 2.367 25 Y HA 0.413 4.967 4.550 0.007 0.000 0.342 25 Y C -0.076 175.844 175.900 0.033 0.000 0.979 25 Y CA -1.159 56.971 58.100 0.050 0.000 1.161 25 Y CB 0.700 39.184 38.460 0.039 0.000 1.155 25 Y HN 0.024 nan 8.280 nan 0.000 0.503 26 T N 5.816 120.146 114.554 -0.373 0.000 3.209 26 T HA 0.255 4.609 4.350 0.007 0.000 0.366 26 T C -2.448 172.081 174.700 -0.285 0.000 1.293 26 T CA -1.603 60.327 62.100 -0.284 0.000 1.417 26 T CB 1.185 69.974 68.868 -0.132 0.000 1.013 26 T HN 0.455 nan 8.240 nan 0.000 0.572 27 P HA 0.069 nan 4.420 nan 0.000 0.229 27 P C 0.358 177.628 177.300 -0.049 0.000 1.160 27 P CA 0.647 63.574 63.100 -0.289 0.000 0.777 27 P CB 0.288 31.790 31.700 -0.329 0.000 0.814 28 D N -1.703 118.677 120.400 -0.034 0.000 2.339 28 D HA -0.022 4.622 4.640 0.007 0.000 0.217 28 D C 0.428 176.754 176.300 0.044 0.000 1.050 28 D CA -0.154 53.851 54.000 0.008 0.000 0.856 28 D CB -0.421 40.377 40.800 -0.003 0.000 0.922 28 D HN 0.190 nan 8.370 nan 0.000 0.518 29 Y N 2.091 122.356 120.300 -0.058 0.000 2.620 29 Y HA 0.060 4.614 4.550 0.007 0.000 0.330 29 Y C -0.061 175.782 175.900 -0.096 0.000 1.186 29 Y CA -0.359 57.695 58.100 -0.077 0.000 1.467 29 Y CB 0.548 38.955 38.460 -0.089 0.000 1.262 29 Y HN -0.332 nan 8.280 nan 0.000 0.550 30 V N 8.361 127.865 119.914 -0.683 0.000 2.385 30 V HA 0.195 4.319 4.120 0.007 0.000 0.269 30 V C 0.014 175.471 176.094 -1.062 0.000 1.043 30 V CA -0.820 61.099 62.300 -0.635 0.000 0.906 30 V CB 0.345 31.934 31.823 -0.390 0.000 0.995 30 V HN 0.724 nan 8.190 nan 0.000 0.467 31 V N 4.129 123.607 119.914 -0.726 0.000 2.763 31 V HA 0.363 4.487 4.120 0.007 0.000 0.306 31 V C 0.465 176.352 176.094 -0.345 0.000 1.059 31 V CA -0.465 61.510 62.300 -0.542 0.000 1.138 31 V CB 0.092 31.693 31.823 -0.369 0.000 0.940 31 V HN 0.883 nan 8.190 nan 0.000 0.489 32 R N 2.777 123.155 120.500 -0.204 0.000 2.500 32 R HA 0.363 4.707 4.340 0.007 0.000 0.277 32 R C 0.191 176.452 176.300 -0.064 0.000 1.026 32 R CA -0.679 55.354 56.100 -0.111 0.000 1.058 32 R CB 0.646 30.921 30.300 -0.042 0.000 1.078 32 R HN 0.724 nan 8.270 nan 0.000 0.509 33 D N 0.723 121.096 120.400 -0.045 0.000 2.309 33 D HA -0.103 4.541 4.640 0.007 0.000 0.212 33 D C 1.334 177.627 176.300 -0.012 0.000 0.968 33 D CA 1.557 55.542 54.000 -0.025 0.000 0.882 33 D CB 0.139 40.932 40.800 -0.012 0.000 0.918 33 D HN 0.656 nan 8.370 nan 0.000 0.503 34 T N -3.168 111.387 114.554 0.001 0.000 3.023 34 T HA 0.072 4.427 4.350 0.007 0.000 0.253 34 T C 0.451 175.167 174.700 0.026 0.000 1.038 34 T CA -0.578 61.535 62.100 0.023 0.000 0.962 34 T CB 0.494 69.389 68.868 0.044 0.000 1.018 34 T HN -0.228 nan 8.240 nan 0.000 0.521 35 D N 1.800 122.212 120.400 0.021 0.000 2.414 35 D HA 0.304 4.948 4.640 0.007 0.000 0.242 35 D C -0.173 176.125 176.300 -0.004 0.000 1.129 35 D CA -0.284 53.746 54.000 0.050 0.000 0.885 35 D CB 0.712 41.545 40.800 0.056 0.000 1.198 35 D HN 0.196 nan 8.370 nan 0.000 0.437 36 I N 2.110 122.700 120.570 0.033 0.000 2.395 36 I HA 0.127 4.302 4.170 0.007 0.000 0.289 36 I C -0.012 176.142 176.117 0.062 0.000 1.023 36 I CA -0.105 61.151 61.300 -0.073 0.000 1.350 36 I CB 0.573 38.424 38.000 -0.248 0.000 1.409 36 I HN 0.052 nan 8.210 nan 0.000 0.507 37 L N 6.476 127.605 121.223 -0.157 0.000 2.333 37 L HA 0.821 5.165 4.340 0.007 0.000 0.280 37 L C -0.120 176.598 176.870 -0.254 0.000 1.004 37 L CA -0.774 53.975 54.840 -0.151 0.000 0.820 37 L CB 1.509 43.336 42.059 -0.386 0.000 1.247 37 L HN 0.636 nan 8.230 nan 0.000 0.416 38 A N 2.512 125.410 122.820 0.131 0.000 2.337 38 A HA 0.863 5.188 4.320 0.007 0.000 0.329 38 A C -0.280 177.351 177.584 0.079 0.000 1.146 38 A CA -0.519 51.535 52.037 0.028 0.000 0.800 38 A CB 1.548 20.596 19.000 0.080 0.000 1.220 38 A HN 0.775 nan 8.150 nan 0.000 0.472 39 A N 2.215 124.956 122.820 -0.132 0.000 2.394 39 A HA 0.668 4.992 4.320 0.007 0.000 0.333 39 A C -0.936 176.296 177.584 -0.585 0.000 1.397 39 A CA -0.322 51.451 52.037 -0.440 0.000 0.884 39 A CB -0.400 18.190 19.000 -0.684 0.000 1.147 39 A HN 0.593 nan 8.150 nan 0.000 0.505 40 F N 1.040 120.813 119.950 -0.294 0.000 2.394 40 F HA 0.442 4.973 4.527 0.006 0.000 0.340 40 F C 1.152 176.818 175.800 -0.222 0.000 1.105 40 F CA -0.238 57.624 58.000 -0.231 0.000 1.124 40 F CB 1.379 40.257 39.000 -0.203 0.000 1.145 40 F HN 0.552 nan 8.300 nan 0.000 0.505 41 R N 4.973 125.483 120.500 0.015 0.000 2.391 41 R HA 0.336 4.680 4.340 0.007 0.000 0.310 41 R C -0.635 175.696 176.300 0.052 0.000 1.174 41 R CA -0.341 55.772 56.100 0.022 0.000 1.118 41 R CB 0.297 30.609 30.300 0.020 0.000 1.134 41 R HN 0.801 nan 8.270 nan 0.000 0.524 42 M N 2.705 122.344 119.600 0.065 0.000 2.249 42 M HA 0.199 4.683 4.480 0.007 0.000 0.351 42 M C -0.815 175.547 176.300 0.104 0.000 1.180 42 M CA 0.377 55.702 55.300 0.042 0.000 1.127 42 M CB 1.553 34.161 32.600 0.013 0.000 1.546 42 M HN 0.358 nan 8.290 nan 0.000 0.461 43 T N 5.825 120.420 114.554 0.069 0.000 3.133 43 T HA 0.408 4.762 4.350 0.007 0.000 0.368 43 T C -2.614 172.124 174.700 0.063 0.000 1.190 43 T CA -1.033 61.122 62.100 0.091 0.000 1.282 43 T CB 0.677 69.588 68.868 0.072 0.000 1.042 43 T HN 0.423 nan 8.240 nan 0.000 0.536 44 P HA 0.141 nan 4.420 nan 0.000 0.272 44 P C 0.085 177.407 177.300 0.036 0.000 1.230 44 P CA -0.550 62.565 63.100 0.024 0.000 0.788 44 P CB 0.558 32.256 31.700 -0.003 0.000 0.949 45 Q N 2.003 121.817 119.800 0.024 0.000 2.395 45 Q HA 0.114 4.458 4.340 0.007 0.000 0.271 45 Q C -1.877 174.138 176.000 0.025 0.000 1.026 45 Q CA -1.319 54.499 55.803 0.025 0.000 0.900 45 Q CB -0.757 27.995 28.738 0.023 0.000 1.266 45 Q HN 0.368 nan 8.270 nan 0.000 0.430 46 P HA -0.095 nan 4.420 nan 0.000 0.261 46 P C 0.546 177.857 177.300 0.018 0.000 1.173 46 P CA 1.095 64.210 63.100 0.025 0.000 0.760 46 P CB 0.200 31.912 31.700 0.020 0.000 0.783 47 G N 1.719 110.529 108.800 0.016 0.000 2.179 47 G HA2 -0.213 3.751 3.960 0.007 0.000 0.260 47 G HA3 -0.213 3.751 3.960 0.007 0.000 0.260 47 G C -0.031 174.868 174.900 -0.002 0.000 0.977 47 G CA -0.098 45.007 45.100 0.007 0.000 0.641 47 G HN 0.541 nan 8.290 nan 0.000 0.533 48 V N 3.383 123.293 119.914 -0.006 0.000 2.348 48 V HA 0.405 4.530 4.120 0.007 0.000 0.270 48 V C -1.379 174.676 176.094 -0.064 0.000 1.037 48 V CA -1.507 60.779 62.300 -0.023 0.000 0.872 48 V CB 1.278 33.094 31.823 -0.011 0.000 1.002 48 V HN 0.228 nan 8.190 nan 0.000 0.464 49 P HA 0.120 nan 4.420 nan 0.000 0.263 49 P C -2.006 175.152 177.300 -0.237 0.000 1.195 49 P CA -1.209 61.807 63.100 -0.140 0.000 0.762 49 P CB 0.460 32.086 31.700 -0.123 0.000 0.799 50 P HA -0.259 nan 4.420 nan 0.000 0.219 50 P C 1.191 178.233 177.300 -0.431 0.000 1.161 50 P CA 1.791 64.540 63.100 -0.585 0.000 0.909 50 P CB 0.004 31.104 31.700 -0.999 0.000 0.793 51 E N -0.462 119.465 120.200 -0.456 0.000 2.130 51 E HA -0.219 4.135 4.350 0.007 0.000 0.196 51 E C 2.066 178.433 176.600 -0.388 0.000 0.998 51 E CA 1.575 57.590 56.400 -0.642 0.000 0.806 51 E CB -0.733 28.410 29.700 -0.928 0.000 0.738 51 E HN 0.403 nan 8.360 nan 0.000 0.459 52 E N -0.193 119.861 120.200 -0.243 0.000 2.112 52 E HA -0.081 4.273 4.350 0.007 0.000 0.190 52 E C 1.803 178.345 176.600 -0.097 0.000 0.979 52 E CA 0.852 57.194 56.400 -0.097 0.000 0.814 52 E CB -0.487 29.189 29.700 -0.040 0.000 0.762 52 E HN 0.289 nan 8.360 nan 0.000 0.460 53 C N -0.254 118.947 119.300 -0.165 0.000 2.453 53 C HA 0.103 4.567 4.460 0.007 0.000 0.277 53 C C 2.693 177.526 174.990 -0.262 0.000 1.262 53 C CA 1.320 60.218 59.018 -0.200 0.000 1.718 53 C CB -1.367 26.259 27.740 -0.191 0.000 2.031 53 C HN 0.671 nan 8.230 nan 0.000 0.480 54 G N -0.060 108.606 108.800 -0.224 0.000 2.469 54 G HA2 -0.135 3.830 3.960 0.007 0.000 0.220 54 G HA3 -0.135 3.830 3.960 0.007 0.000 0.220 54 G C 1.850 176.653 174.900 -0.160 0.000 1.136 54 G CA 1.166 46.158 45.100 -0.180 0.000 0.759 54 G HN 0.724 nan 8.290 nan 0.000 0.562 55 A N 0.625 123.387 122.820 -0.097 0.000 2.016 55 A HA 0.504 4.828 4.320 0.007 0.000 0.217 55 A C 2.713 180.118 177.584 -0.297 0.000 1.162 55 A CA 1.706 53.731 52.037 -0.020 0.000 0.662 55 A CB -0.429 18.674 19.000 0.173 0.000 0.812 55 A HN 0.655 nan 8.150 nan 0.000 0.450 56 A N -0.396 122.126 122.820 -0.498 0.000 1.873 56 A HA 0.040 4.364 4.320 0.007 0.000 0.215 56 A C 2.189 179.173 177.584 -1.000 0.000 1.186 56 A CA 1.621 52.997 52.037 -1.101 0.000 0.616 56 A CB -0.913 17.560 19.000 -0.878 0.000 0.823 56 A HN 0.310 nan 8.150 nan 0.000 0.442 57 V N 0.037 119.506 119.914 -0.742 0.000 2.255 57 V HA -0.291 3.833 4.120 0.007 0.000 0.247 57 V C 3.087 178.869 176.094 -0.520 0.000 1.051 57 V CA 2.117 63.999 62.300 -0.697 0.000 1.018 57 V CB -1.219 30.139 31.823 -0.775 0.000 0.641 57 V HN 0.616 nan 8.190 nan 0.000 0.445 58 A N -0.452 122.123 122.820 -0.408 0.000 1.978 58 A HA -0.134 4.190 4.320 0.007 0.000 0.220 58 A C 2.346 179.699 177.584 -0.385 0.000 1.170 58 A CA 2.265 54.131 52.037 -0.286 0.000 0.636 58 A CB -0.645 18.268 19.000 -0.145 0.000 0.810 58 A HN 0.598 nan 8.150 nan 0.000 0.448 59 A N -0.643 121.745 122.820 -0.721 0.000 1.843 59 A HA -0.043 4.281 4.320 0.007 0.000 0.213 59 A C 1.806 179.027 177.584 -0.605 0.000 1.202 59 A CA 1.262 52.591 52.037 -1.180 0.000 0.607 59 A CB -0.342 17.804 19.000 -1.424 0.000 0.847 59 A HN 0.408 nan 8.150 nan 0.000 0.445 60 E N 0.581 120.459 120.200 -0.536 0.000 2.494 60 E HA -0.019 4.335 4.350 0.007 0.000 0.193 60 E C 1.092 177.619 176.600 -0.123 0.000 1.074 60 E CA 0.788 57.030 56.400 -0.264 0.000 0.867 60 E CB -0.033 29.502 29.700 -0.274 0.000 0.924 60 E HN 0.662 nan 8.360 nan 0.000 0.502 61 S N -1.105 114.527 115.700 -0.113 0.000 2.593 61 S HA 0.141 4.615 4.470 0.007 0.000 0.236 61 S C 1.240 175.898 174.600 0.097 0.000 0.991 61 S CA 0.243 58.465 58.200 0.037 0.000 0.963 61 S CB 0.364 63.648 63.200 0.139 0.000 0.865 61 S HN 0.133 nan 8.310 nan 0.000 0.488 62 S N 1.345 117.058 115.700 0.022 0.000 4.567 62 S HA 0.165 4.639 4.470 0.007 0.000 0.167 62 S C 1.291 175.896 174.600 0.008 0.000 1.007 62 S CA 0.627 58.857 58.200 0.050 0.000 1.212 62 S CB -0.182 63.102 63.200 0.139 0.000 1.741 62 S HN 0.544 nan 8.310 nan 0.000 0.689 63 T N -0.882 113.689 114.554 0.028 0.000 2.986 63 T HA 0.490 4.844 4.350 0.007 0.000 0.264 63 T C 0.765 175.512 174.700 0.079 0.000 0.964 63 T CA 0.384 62.529 62.100 0.075 0.000 0.895 63 T CB 0.238 69.214 68.868 0.179 0.000 1.163 63 T HN 0.761 nan 8.240 nan 0.000 0.517 64 G N 0.387 109.181 108.800 -0.010 0.000 2.410 64 G HA2 0.561 4.525 3.960 0.007 0.000 0.330 64 G HA3 0.561 4.525 3.960 0.007 0.000 0.330 64 G C -0.846 174.104 174.900 0.085 0.000 1.142 64 G CA -0.295 44.836 45.100 0.052 0.000 0.902 64 G HN 0.233 nan 8.290 nan 0.000 0.491 65 T N -0.315 114.333 114.554 0.158 0.000 2.762 65 T HA 0.447 4.801 4.350 0.007 0.000 0.272 65 T C 0.974 175.845 174.700 0.286 0.000 0.982 65 T CA -0.550 61.682 62.100 0.220 0.000 1.013 65 T CB 0.799 69.728 68.868 0.101 0.000 1.309 65 T HN 0.662 nan 8.240 nan 0.000 0.572 66 W N 0.462 121.878 121.300 0.194 0.000 2.518 66 W HA 0.233 4.897 4.660 0.007 0.000 0.273 66 W C 0.562 177.085 176.519 0.007 0.000 1.247 66 W CA 0.723 58.153 57.345 0.143 0.000 1.288 66 W CB -1.073 28.470 29.460 0.138 0.000 1.107 66 W HN 0.572 nan 8.180 nan 0.000 0.586 67 T N 1.181 115.280 114.554 -0.758 0.000 2.926 67 T HA 0.389 4.743 4.350 0.007 0.000 0.289 67 T C -0.341 174.145 174.700 -0.357 0.000 1.054 67 T CA -0.309 61.395 62.100 -0.660 0.000 1.015 67 T CB 1.908 70.052 68.868 -1.206 0.000 1.167 67 T HN -0.169 nan 8.240 nan 0.000 0.526 68 T N 2.619 117.074 114.554 -0.164 0.000 2.814 68 T HA 0.456 4.810 4.350 0.007 0.000 0.297 68 T C 0.207 174.973 174.700 0.110 0.000 0.956 68 T CA -0.442 61.665 62.100 0.011 0.000 1.123 68 T CB 0.235 69.155 68.868 0.086 0.000 0.902 68 T HN 0.695 nan 8.240 nan 0.000 0.528 69 V N 3.176 123.106 119.914 0.026 0.000 2.547 69 V HA 0.496 4.620 4.120 0.007 0.000 0.299 69 V C 1.155 177.104 176.094 -0.243 0.000 1.040 69 V CA -1.075 61.160 62.300 -0.109 0.000 0.913 69 V CB 1.213 32.888 31.823 -0.248 0.000 0.992 69 V HN 1.043 nan 8.190 nan 0.000 0.449 70 W N 2.319 123.196 121.300 -0.705 0.000 2.467 70 W HA -0.059 4.606 4.660 0.008 0.000 0.275 70 W C 1.478 177.745 176.519 -0.419 0.000 1.239 70 W CA 1.270 58.006 57.345 -1.014 0.000 1.266 70 W CB -1.663 26.887 29.460 -1.517 0.000 1.112 70 W HN 0.735 nan 8.180 nan 0.000 0.576 71 T N -0.895 113.092 114.554 -0.945 0.000 2.929 71 T HA -0.210 4.144 4.350 0.007 0.000 0.271 71 T C 1.122 175.613 174.700 -0.347 0.000 1.085 71 T CA 1.548 63.120 62.100 -0.880 0.000 1.125 71 T CB -0.643 67.597 68.868 -1.046 0.000 0.874 71 T HN -0.105 nan 8.240 nan 0.000 0.494 72 D N 2.076 122.335 120.400 -0.235 0.000 2.172 72 D HA -0.087 4.558 4.640 0.007 0.000 0.196 72 D C 2.322 178.605 176.300 -0.028 0.000 0.999 72 D CA 1.552 55.500 54.000 -0.088 0.000 0.856 72 D CB -0.913 39.868 40.800 -0.032 0.000 0.934 72 D HN 0.603 nan 8.370 nan 0.000 0.453 73 G N 0.051 108.853 108.800 0.002 0.000 2.443 73 G HA2 -0.152 3.812 3.960 0.007 0.000 0.219 73 G HA3 -0.152 3.812 3.960 0.007 0.000 0.219 73 G C 1.727 176.653 174.900 0.044 0.000 1.131 73 G CA 0.083 45.211 45.100 0.048 0.000 0.775 73 G HN 0.282 nan 8.290 nan 0.000 0.547 74 L N -0.089 121.150 121.223 0.026 0.000 2.191 74 L HA 0.070 4.414 4.340 0.007 0.000 0.212 74 L C 1.819 178.703 176.870 0.023 0.000 1.103 74 L CA 0.843 55.700 54.840 0.027 0.000 0.769 74 L CB -0.244 41.810 42.059 -0.008 0.000 0.908 74 L HN 0.240 nan 8.230 nan 0.000 0.438 75 T N -2.355 112.212 114.554 0.022 0.000 2.905 75 T HA 0.261 4.615 4.350 0.007 0.000 0.283 75 T C -0.186 174.567 174.700 0.089 0.000 1.031 75 T CA -0.557 61.588 62.100 0.076 0.000 1.002 75 T CB 1.879 70.794 68.868 0.079 0.000 1.200 75 T HN -0.088 nan 8.240 nan 0.000 0.560 76 S N 2.495 118.274 115.700 0.132 0.000 2.695 76 S HA 0.248 4.722 4.470 0.007 0.000 0.275 76 S C 1.322 175.949 174.600 0.046 0.000 1.203 76 S CA -0.740 57.483 58.200 0.039 0.000 1.061 76 S CB -0.393 62.782 63.200 -0.042 0.000 1.152 76 S HN 0.604 nan 8.310 nan 0.000 0.495 77 L N 4.154 125.408 121.223 0.051 0.000 2.103 77 L HA -0.138 4.206 4.340 0.007 0.000 0.215 77 L C 1.761 178.606 176.870 -0.043 0.000 1.080 77 L CA 2.000 56.859 54.840 0.033 0.000 0.764 77 L CB -0.696 41.353 42.059 -0.017 0.000 0.890 77 L HN 0.571 nan 8.230 nan 0.000 0.435 78 D N -1.212 119.139 120.400 -0.082 0.000 2.133 78 D HA -0.239 4.405 4.640 0.007 0.000 0.195 78 D C 2.363 178.571 176.300 -0.153 0.000 0.997 78 D CA 1.274 55.205 54.000 -0.114 0.000 0.840 78 D CB -0.125 40.620 40.800 -0.091 0.000 0.947 78 D HN 0.330 nan 8.370 nan 0.000 0.452 79 R N -0.965 119.391 120.500 -0.240 0.000 2.090 79 R HA -0.113 4.231 4.340 0.007 0.000 0.228 79 R C 1.333 177.378 176.300 -0.424 0.000 1.110 79 R CA 1.071 56.911 56.100 -0.433 0.000 0.973 79 R CB 0.009 29.850 30.300 -0.765 0.000 0.869 79 R HN 0.244 nan 8.270 nan 0.000 0.440 80 Y N 0.364 120.644 120.300 -0.033 0.000 2.442 80 Y HA 0.158 4.712 4.550 0.007 0.000 0.250 80 Y C 0.046 175.938 175.900 -0.014 0.000 1.113 80 Y CA -0.316 57.767 58.100 -0.028 0.000 1.273 80 Y CB 0.237 38.679 38.460 -0.030 0.000 1.138 80 Y HN -0.048 nan 8.280 nan 0.000 0.522 81 K N 0.858 121.314 120.400 0.094 0.000 2.326 81 K HA 0.414 4.738 4.320 0.007 0.000 0.275 81 K C 0.645 177.276 176.600 0.051 0.000 1.018 81 K CA -0.138 56.225 56.287 0.125 0.000 0.962 81 K CB 0.754 33.282 32.500 0.046 0.000 0.953 81 K HN 0.110 nan 8.250 nan 0.000 0.475 82 G N 2.514 111.374 108.800 0.102 0.000 2.491 82 G HA2 0.183 4.147 3.960 0.007 0.000 0.242 82 G HA3 0.183 4.147 3.960 0.007 0.000 0.242 82 G C -0.759 174.109 174.900 -0.054 0.000 1.266 82 G CA -0.850 44.199 45.100 -0.086 0.000 0.844 82 G HN 0.644 nan 8.290 nan 0.000 0.571 83 R N 0.653 121.040 120.500 -0.189 0.000 2.483 83 R HA 0.255 4.599 4.340 0.007 0.000 0.303 83 R C -0.973 175.340 176.300 0.022 0.000 0.987 83 R CA -0.640 55.383 56.100 -0.128 0.000 0.881 83 R CB 1.667 31.726 30.300 -0.402 0.000 1.177 83 R HN 0.532 nan 8.270 nan 0.000 0.451 84 C N 4.892 124.235 119.300 0.071 0.000 2.555 84 C HA 0.200 4.664 4.460 0.007 0.000 0.385 84 C C 0.844 175.906 174.990 0.121 0.000 1.296 84 C CA -0.255 58.842 59.018 0.131 0.000 1.757 84 C CB -1.063 26.779 27.740 0.169 0.000 2.445 84 C HN 0.983 nan 8.230 nan 0.000 0.571 85 Y N 2.249 122.586 120.300 0.061 0.000 2.527 85 Y HA 0.543 5.097 4.550 0.007 0.000 0.247 85 Y C 0.077 175.997 175.900 0.034 0.000 1.138 85 Y CA -0.658 57.445 58.100 0.005 0.000 1.228 85 Y CB 0.025 38.560 38.460 0.124 0.000 1.252 85 Y HN 0.563 nan 8.280 nan 0.000 0.531 86 D N 0.873 121.134 120.400 -0.231 0.000 2.734 86 D HA 0.378 5.022 4.640 0.007 0.000 0.224 86 D C -1.701 174.665 176.300 0.110 0.000 1.222 86 D CA -0.293 53.636 54.000 -0.120 0.000 0.761 86 D CB 2.213 42.769 40.800 -0.407 0.000 1.569 86 D HN 0.202 nan 8.370 nan 0.000 0.477 87 I N 2.299 122.972 120.570 0.172 0.000 2.500 87 I HA 0.240 4.414 4.170 0.007 0.000 0.286 87 I C -0.192 176.062 176.117 0.228 0.000 1.063 87 I CA -0.612 60.823 61.300 0.224 0.000 1.062 87 I CB 2.078 40.169 38.000 0.152 0.000 1.223 87 I HN 0.104 nan 8.210 nan 0.000 0.435 88 E N 7.223 127.590 120.200 0.278 0.000 2.231 88 E HA 0.391 4.745 4.350 0.007 0.000 0.277 88 E C -2.438 174.297 176.600 0.226 0.000 0.999 88 E CA -1.743 54.789 56.400 0.220 0.000 0.827 88 E CB 1.384 31.217 29.700 0.222 0.000 1.101 88 E HN 0.260 nan 8.360 nan 0.000 0.393 89 P HA 0.084 nan 4.420 nan 0.000 0.281 89 P C -0.850 176.406 177.300 -0.074 0.000 1.249 89 P CA -0.481 62.589 63.100 -0.051 0.000 0.810 89 P CB 0.730 32.394 31.700 -0.061 0.000 1.008 90 V N 4.428 124.242 119.914 -0.167 0.000 2.385 90 V HA 0.229 4.353 4.120 0.007 0.000 0.269 90 V C -1.828 174.218 176.094 -0.080 0.000 1.043 90 V CA -1.727 60.523 62.300 -0.084 0.000 0.906 90 V CB 0.557 32.338 31.823 -0.070 0.000 0.995 90 V HN 0.589 nan 8.190 nan 0.000 0.467 91 P HA 0.116 nan 4.420 nan 0.000 0.264 91 P C 0.823 178.103 177.300 -0.033 0.000 1.193 91 P CA 0.958 64.037 63.100 -0.035 0.000 0.763 91 P CB 0.729 32.416 31.700 -0.022 0.000 0.810 92 G N 1.290 110.071 108.800 -0.032 0.000 2.176 92 G HA2 -0.182 3.783 3.960 0.007 0.000 0.252 92 G HA3 -0.182 3.783 3.960 0.007 0.000 0.252 92 G C -0.220 174.661 174.900 -0.033 0.000 1.024 92 G CA -0.168 44.916 45.100 -0.025 0.000 0.755 92 G HN 0.598 nan 8.290 nan 0.000 0.507 93 E N -0.289 119.876 120.200 -0.058 0.000 2.291 93 E HA 0.229 4.583 4.350 0.007 0.000 0.276 93 E C 0.216 176.750 176.600 -0.109 0.000 0.896 93 E CA -0.648 55.708 56.400 -0.074 0.000 0.774 93 E CB 1.213 30.862 29.700 -0.085 0.000 1.227 93 E HN 0.162 nan 8.360 nan 0.000 0.413 94 D N 1.063 121.417 120.400 -0.077 0.000 2.103 94 D HA -0.115 4.529 4.640 0.007 0.000 0.199 94 D C 0.601 176.842 176.300 -0.098 0.000 0.978 94 D CA 1.000 54.960 54.000 -0.067 0.000 0.829 94 D CB 0.392 41.177 40.800 -0.025 0.000 0.981 94 D HN 0.176 nan 8.370 nan 0.000 0.464 95 N N 0.202 118.855 118.700 -0.078 0.000 2.644 95 N HA 0.083 4.827 4.740 0.007 0.000 0.313 95 N C -1.468 174.026 175.510 -0.027 0.000 1.863 95 N CA -0.046 52.998 53.050 -0.009 0.000 0.918 95 N CB 0.435 38.957 38.487 0.059 0.000 1.320 95 N HN 0.008 nan 8.380 nan 0.000 0.490 96 Q N 0.799 120.443 119.800 -0.260 0.000 2.271 96 Q HA 0.347 4.692 4.340 0.007 0.000 0.268 96 Q C -1.642 174.134 176.000 -0.373 0.000 1.021 96 Q CA -0.606 55.108 55.803 -0.148 0.000 0.802 96 Q CB 1.567 30.262 28.738 -0.071 0.000 1.282 96 Q HN 0.222 nan 8.270 nan 0.000 0.431 97 Y N 1.519 121.825 120.300 0.010 0.000 2.576 97 Y HA 0.502 5.056 4.550 0.007 0.000 0.346 97 Y C -0.258 175.646 175.900 0.008 0.000 1.018 97 Y CA -1.150 56.960 58.100 0.016 0.000 1.050 97 Y CB 1.387 39.851 38.460 0.007 0.000 1.280 97 Y HN 0.446 nan 8.280 nan 0.000 0.474 98 I N 2.441 123.120 120.570 0.182 0.000 2.306 98 I HA 0.421 4.596 4.170 0.007 0.000 0.288 98 I C 0.111 176.246 176.117 0.030 0.000 1.036 98 I CA -0.892 60.434 61.300 0.043 0.000 1.221 98 I CB 0.241 38.260 38.000 0.031 0.000 1.385 98 I HN 0.686 nan 8.210 nan 0.000 0.472 99 A N 7.224 130.037 122.820 -0.012 0.000 2.301 99 A HA 0.577 4.901 4.320 0.007 0.000 0.298 99 A C -1.173 176.363 177.584 -0.080 0.000 1.185 99 A CA -0.248 51.800 52.037 0.017 0.000 0.830 99 A CB 0.185 19.188 19.000 0.006 0.000 1.112 99 A HN 0.517 nan 8.150 nan 0.000 0.508 100 Y N 1.789 122.049 120.300 -0.068 0.000 2.342 100 Y HA 0.450 5.005 4.550 0.008 0.000 0.338 100 Y C 0.029 175.869 175.900 -0.099 0.000 0.965 100 Y CA -0.364 57.636 58.100 -0.166 0.000 1.159 100 Y CB 1.709 39.770 38.460 -0.665 0.000 1.157 100 Y HN 0.398 nan 8.280 nan 0.000 0.486 101 V N 3.227 123.333 119.914 0.320 0.000 2.513 101 V HA 0.794 4.918 4.120 0.007 0.000 0.299 101 V C -0.128 176.119 176.094 0.255 0.000 1.035 101 V CA -1.029 61.401 62.300 0.218 0.000 0.889 101 V CB 1.502 33.329 31.823 0.007 0.000 0.988 101 V HN 0.822 nan 8.190 nan 0.000 0.440 102 A N 4.328 127.215 122.820 0.112 0.000 2.288 102 A HA 0.854 5.178 4.320 0.007 0.000 0.320 102 A C -1.180 176.276 177.584 -0.215 0.000 1.217 102 A CA -0.366 51.666 52.037 -0.008 0.000 0.840 102 A CB 0.480 19.462 19.000 -0.031 0.000 1.179 102 A HN 0.720 nan 8.150 nan 0.000 0.504 106 D N 1.924 122.416 120.400 0.154 0.000 2.354 106 D HA -0.046 4.598 4.640 0.007 0.000 0.216 106 D C 1.980 178.306 176.300 0.043 0.000 0.970 106 D CA 1.058 55.146 54.000 0.146 0.000 0.905 106 D CB 0.018 40.974 40.800 0.260 0.000 0.903 106 D HN 0.418 nan 8.370 nan 0.000 0.508 107 L N -0.831 120.324 121.223 -0.114 0.000 2.478 107 L HA 0.027 4.372 4.340 0.007 0.000 0.223 107 L C 0.065 176.578 176.870 -0.595 0.000 1.140 107 L CA 0.403 54.969 54.840 -0.457 0.000 0.842 107 L CB -0.033 41.560 42.059 -0.776 0.000 0.953 107 L HN -0.083 nan 8.230 nan 0.000 0.452 108 F N -0.616 119.311 119.950 -0.039 0.000 2.508 108 F HA 0.299 4.830 4.527 0.007 0.000 0.325 108 F C 0.567 176.413 175.800 0.077 0.000 1.090 108 F CA -1.230 56.753 58.000 -0.028 0.000 0.945 108 F CB 1.155 40.018 39.000 -0.228 0.000 1.156 108 F HN -0.205 nan 8.300 nan 0.000 0.463 109 E N 1.808 122.176 120.200 0.280 0.000 2.324 109 E HA 0.104 4.458 4.350 0.007 0.000 0.271 109 E C -0.735 175.994 176.600 0.214 0.000 1.028 109 E CA -0.454 56.055 56.400 0.181 0.000 0.890 109 E CB 0.524 30.281 29.700 0.095 0.000 1.004 109 E HN 0.487 nan 8.360 nan 0.000 0.431 110 E N 2.659 122.923 120.200 0.107 0.000 2.452 110 E HA 0.156 4.510 4.350 0.007 0.000 0.261 110 E C 0.972 177.335 176.600 -0.396 0.000 0.987 110 E CA 1.375 57.736 56.400 -0.066 0.000 0.926 110 E CB 0.505 30.169 29.700 -0.059 0.000 0.934 110 E HN 0.811 nan 8.360 nan 0.000 0.452 111 G N 2.468 110.622 108.800 -1.077 0.000 2.168 111 G HA2 -0.333 3.631 3.960 0.007 0.000 0.263 111 G HA3 -0.333 3.631 3.960 0.007 0.000 0.263 111 G C 0.383 174.707 174.900 -0.960 0.000 0.977 111 G CA 0.502 44.698 45.100 -1.506 0.000 0.659 111 G HN 0.558 nan 8.290 nan 0.000 0.533 112 S N -0.324 115.102 115.700 -0.456 0.000 2.577 112 S HA 0.541 5.015 4.470 0.007 0.000 0.294 112 S C 1.551 176.258 174.600 0.178 0.000 1.161 112 S CA 0.124 58.302 58.200 -0.037 0.000 1.143 112 S CB 1.206 64.409 63.200 0.006 0.000 0.991 112 S HN 0.557 nan 8.310 nan 0.000 0.475 113 V N 4.786 124.805 119.914 0.175 0.000 2.332 113 V HA -0.152 3.973 4.120 0.007 0.000 0.248 113 V C 2.609 178.531 176.094 -0.286 0.000 1.055 113 V CA 2.542 64.756 62.300 -0.144 0.000 1.038 113 V CB -1.041 30.423 31.823 -0.598 0.000 0.651 113 V HN 0.836 nan 8.190 nan 0.000 0.450 114 T N -0.035 114.406 114.554 -0.188 0.000 2.737 114 T HA -0.254 4.100 4.350 0.007 0.000 0.269 114 T C 1.876 176.608 174.700 0.053 0.000 1.040 114 T CA 1.925 63.984 62.100 -0.069 0.000 1.142 114 T CB -0.466 68.426 68.868 0.040 0.000 0.861 114 T HN 0.611 nan 8.240 nan 0.000 0.456 115 N N 0.441 119.203 118.700 0.103 0.000 2.207 115 N HA -0.034 4.710 4.740 0.007 0.000 0.182 115 N C 2.128 177.783 175.510 0.242 0.000 1.020 115 N CA 0.945 54.089 53.050 0.157 0.000 0.858 115 N CB -0.190 38.401 38.487 0.175 0.000 0.991 115 N HN 0.389 nan 8.380 nan 0.000 0.427 116 M N -0.185 119.594 119.600 0.298 0.000 2.108 116 M HA -0.167 4.318 4.480 0.007 0.000 0.261 116 M C 1.383 177.863 176.300 0.299 0.000 1.066 116 M CA 1.570 57.070 55.300 0.334 0.000 1.107 116 M CB -0.168 32.538 32.600 0.178 0.000 1.356 116 M HN 0.030 nan 8.290 nan 0.000 0.406 117 F N 0.533 120.458 119.950 -0.041 0.000 2.234 117 F HA -0.113 4.417 4.527 0.005 0.000 0.299 117 F C 2.481 178.282 175.800 0.002 0.000 1.087 117 F CA 1.563 59.532 58.000 -0.051 0.000 1.340 117 F CB -1.236 37.703 39.000 -0.102 0.000 1.031 117 F HN 0.195 nan 8.300 nan 0.000 0.500 118 T N -1.294 113.385 114.554 0.207 0.000 2.746 118 T HA -0.162 4.192 4.350 0.007 0.000 0.267 118 T C 2.374 177.124 174.700 0.082 0.000 1.039 118 T CA 1.718 63.893 62.100 0.125 0.000 1.142 118 T CB -0.379 68.550 68.868 0.101 0.000 0.866 118 T HN 0.139 nan 8.240 nan 0.000 0.444 119 S N 0.757 116.499 115.700 0.070 0.000 2.335 119 S HA 0.101 4.575 4.470 0.007 0.000 0.217 119 S C 2.038 176.639 174.600 0.002 0.000 1.032 119 S CA 0.779 58.979 58.200 -0.000 0.000 0.985 119 S CB -0.299 62.844 63.200 -0.095 0.000 0.896 119 S HN 0.376 nan 8.310 nan 0.000 0.445 120 I N 1.352 121.910 120.570 -0.020 0.000 2.546 120 I HA -0.053 4.121 4.170 0.007 0.000 0.255 120 I C 1.362 177.595 176.117 0.194 0.000 1.163 120 I CA 0.848 62.151 61.300 0.005 0.000 1.457 120 I CB 0.114 38.035 38.000 -0.131 0.000 1.092 120 I HN 0.246 nan 8.210 nan 0.000 0.434 121 V N -3.348 116.610 119.914 0.074 0.000 3.166 121 V HA 0.487 4.611 4.120 0.007 0.000 0.332 121 V C 1.414 177.546 176.094 0.064 0.000 1.434 121 V CA 0.210 62.567 62.300 0.095 0.000 1.121 121 V CB -0.309 31.317 31.823 -0.327 0.000 1.062 121 V HN 0.187 nan 8.190 nan 0.000 0.489 122 G N 1.504 110.371 108.800 0.111 0.000 2.404 122 G HA2 -0.096 3.868 3.960 0.007 0.000 0.214 122 G HA3 -0.096 3.868 3.960 0.007 0.000 0.214 122 G C 1.186 176.163 174.900 0.129 0.000 1.189 122 G CA 1.270 46.428 45.100 0.096 0.000 0.789 122 G HN 0.530 nan 8.290 nan 0.000 0.533 123 N N -0.861 117.948 118.700 0.181 0.000 2.380 123 N HA 0.005 4.749 4.740 0.007 0.000 0.227 123 N C 2.353 178.061 175.510 0.329 0.000 1.139 123 N CA 0.888 54.069 53.050 0.218 0.000 0.843 123 N CB 0.290 38.896 38.487 0.200 0.000 1.327 123 N HN 0.207 nan 8.380 nan 0.000 0.470 124 V N -0.368 119.712 119.914 0.277 0.000 2.324 124 V HA -0.187 3.937 4.120 0.007 0.000 0.250 124 V C 1.769 177.980 176.094 0.194 0.000 1.060 124 V CA 1.497 63.873 62.300 0.127 0.000 1.042 124 V CB -1.400 30.301 31.823 -0.204 0.000 0.650 124 V HN -0.027 nan 8.190 nan 0.000 0.450 125 F N 2.533 122.546 119.950 0.106 0.000 2.411 125 F HA 0.109 4.642 4.527 0.009 0.000 0.299 125 F C 2.239 178.170 175.800 0.218 0.000 1.077 125 F CA 1.352 59.452 58.000 0.166 0.000 1.439 125 F CB -0.932 38.145 39.000 0.129 0.000 1.085 125 F HN 0.369 nan 8.300 nan 0.000 0.564 126 G N -2.146 106.864 108.800 0.351 0.000 3.159 126 G HA2 0.058 4.022 3.960 0.007 0.000 0.232 126 G HA3 0.058 4.022 3.960 0.007 0.000 0.232 126 G C 0.108 175.090 174.900 0.136 0.000 1.116 126 G CA -0.259 44.968 45.100 0.210 0.000 0.767 126 G HN 0.048 nan 8.290 nan 0.000 0.547 127 F N 1.621 121.582 119.950 0.017 0.000 2.578 127 F HA 0.209 4.740 4.527 0.006 0.000 0.381 127 F C 1.778 177.569 175.800 -0.016 0.000 1.069 127 F CA 0.166 58.157 58.000 -0.015 0.000 1.231 127 F CB 1.113 40.080 39.000 -0.055 0.000 1.086 127 F HN -0.058 nan 8.300 nan 0.000 0.564 128 K N 2.869 123.271 120.400 0.004 0.000 2.113 128 K HA -0.216 4.108 4.320 0.007 0.000 0.208 128 K C 1.914 178.563 176.600 0.082 0.000 1.047 128 K CA 1.456 57.752 56.287 0.016 0.000 0.928 128 K CB -0.186 32.286 32.500 -0.046 0.000 0.716 128 K HN 0.723 nan 8.250 nan 0.000 0.446 129 A N 0.867 123.793 122.820 0.176 0.000 2.248 129 A HA 0.017 4.341 4.320 0.007 0.000 0.210 129 A C 0.377 178.005 177.584 0.073 0.000 1.174 129 A CA 0.570 52.689 52.037 0.136 0.000 0.750 129 A CB -0.598 18.517 19.000 0.192 0.000 0.780 129 A HN 0.242 nan 8.150 nan 0.000 0.478 130 L N -6.848 114.421 121.223 0.075 0.000 2.393 130 L HA 0.648 4.992 4.340 0.007 0.000 0.260 130 L C 0.538 177.428 176.870 0.033 0.000 1.002 130 L CA -0.846 54.013 54.840 0.031 0.000 0.818 130 L CB 1.114 43.163 42.059 -0.016 0.000 1.369 130 L HN -0.076 nan 8.230 nan 0.000 0.412 131 R N 0.726 121.240 120.500 0.025 0.000 2.090 131 R HA 0.656 5.000 4.340 0.007 0.000 0.219 131 R C -0.062 176.241 176.300 0.005 0.000 1.100 131 R CA 0.957 57.065 56.100 0.013 0.000 0.991 131 R CB 0.399 30.711 30.300 0.019 0.000 0.893 131 R HN 0.897 nan 8.270 nan 0.000 0.443 132 A N 0.511 123.362 122.820 0.052 0.000 2.589 132 A HA 0.555 4.880 4.320 0.007 0.000 0.296 132 A C -1.980 175.712 177.584 0.180 0.000 1.062 132 A CA -0.629 51.504 52.037 0.160 0.000 0.686 132 A CB 1.654 20.739 19.000 0.142 0.000 1.282 132 A HN 0.074 nan 8.150 nan 0.000 0.404 133 L N 0.845 122.253 121.223 0.310 0.000 2.422 133 L HA 0.829 5.173 4.340 0.007 0.000 0.264 133 L C -0.447 176.371 176.870 -0.088 0.000 0.984 133 L CA -0.234 54.533 54.840 -0.123 0.000 0.819 133 L CB 1.936 43.593 42.059 -0.669 0.000 1.330 133 L HN 0.799 nan 8.230 nan 0.000 0.410 134 R N 3.650 124.156 120.500 0.009 0.000 2.538 134 R HA 0.502 4.846 4.340 0.007 0.000 0.292 134 R C -1.885 174.473 176.300 0.096 0.000 1.008 134 R CA -0.893 55.286 56.100 0.131 0.000 0.896 134 R CB 1.844 32.209 30.300 0.107 0.000 1.187 134 R HN 0.633 nan 8.270 nan 0.000 0.440 135 L N 4.328 125.635 121.223 0.140 0.000 2.278 135 L HA 0.246 4.590 4.340 0.007 0.000 0.287 135 L C 0.812 177.587 176.870 -0.159 0.000 1.072 135 L CA 0.586 55.324 54.840 -0.170 0.000 0.819 135 L CB 1.054 43.001 42.059 -0.188 0.000 1.176 135 L HN 0.673 nan 8.230 nan 0.000 0.435 136 E N 2.218 122.224 120.200 -0.323 0.000 2.251 136 E HA 0.124 4.478 4.350 0.007 0.000 0.194 136 E C -0.335 176.098 176.600 -0.278 0.000 0.964 136 E CA 0.368 56.569 56.400 -0.333 0.000 0.868 136 E CB 0.590 29.884 29.700 -0.677 0.000 0.828 136 E HN 0.671 nan 8.360 nan 0.000 0.481 137 D N -1.002 119.238 120.400 -0.267 0.000 2.648 137 D HA 0.370 5.014 4.640 0.007 0.000 0.244 137 D C -1.551 174.801 176.300 0.086 0.000 1.244 137 D CA -0.433 53.575 54.000 0.014 0.000 0.772 137 D CB 1.293 42.202 40.800 0.180 0.000 1.379 137 D HN -0.153 nan 8.370 nan 0.000 0.428 138 L N 1.165 122.408 121.223 0.034 0.000 2.370 138 L HA 0.569 4.914 4.340 0.007 0.000 0.266 138 L C -0.170 176.487 176.870 -0.355 0.000 1.002 138 L CA -0.972 53.745 54.840 -0.206 0.000 0.818 138 L CB 2.169 44.116 42.059 -0.187 0.000 1.325 138 L HN 0.199 nan 8.230 nan 0.000 0.418 139 R N 3.612 123.657 120.500 -0.758 0.000 2.215 139 R HA 0.386 4.730 4.340 0.007 0.000 0.336 139 R C -1.069 174.984 176.300 -0.410 0.000 0.996 139 R CA -0.688 55.049 56.100 -0.604 0.000 0.847 139 R CB 0.622 30.434 30.300 -0.814 0.000 1.127 139 R HN 0.405 nan 8.270 nan 0.000 0.465 140 I N 7.724 128.066 120.570 -0.380 0.000 2.301 140 I HA 0.274 4.448 4.170 0.007 0.000 0.292 140 I C -1.959 174.000 176.117 -0.263 0.000 1.046 140 I CA -3.022 58.099 61.300 -0.297 0.000 1.282 140 I CB 0.892 38.689 38.000 -0.338 0.000 1.409 140 I HN 0.261 nan 8.210 nan 0.000 0.484 141 P HA 0.236 nan 4.420 nan 0.000 0.275 141 P C -2.235 175.046 177.300 -0.031 0.000 1.228 141 P CA -1.476 61.570 63.100 -0.091 0.000 0.786 141 P CB 0.456 32.133 31.700 -0.038 0.000 0.927 142 P HA -0.254 nan 4.420 nan 0.000 0.217 142 P C 1.502 178.844 177.300 0.071 0.000 1.158 142 P CA 2.530 65.642 63.100 0.021 0.000 0.887 142 P CB -0.546 31.174 31.700 0.034 0.000 0.792 143 A N -2.390 120.481 122.820 0.084 0.000 2.070 143 A HA -0.225 4.099 4.320 0.007 0.000 0.220 143 A C 2.178 179.881 177.584 0.198 0.000 1.159 143 A CA 1.378 53.485 52.037 0.116 0.000 0.656 143 A CB -1.652 17.408 19.000 0.101 0.000 0.800 143 A HN 0.180 nan 8.150 nan 0.000 0.453 144 Y N -0.188 120.144 120.300 0.053 0.000 2.347 144 Y HA 0.010 4.564 4.550 0.006 0.000 0.294 144 Y C 2.275 178.307 175.900 0.220 0.000 1.117 144 Y CA 0.998 59.165 58.100 0.112 0.000 1.184 144 Y CB -0.118 38.358 38.460 0.025 0.000 1.047 144 Y HN 0.056 nan 8.280 nan 0.000 0.546 145 V N 0.585 120.556 119.914 0.095 0.000 2.407 145 V HA -0.263 3.861 4.120 0.007 0.000 0.248 145 V C 2.187 178.372 176.094 0.151 0.000 1.055 145 V CA 1.803 64.130 62.300 0.045 0.000 1.049 145 V CB -0.496 31.359 31.823 0.053 0.000 0.662 145 V HN 0.206 nan 8.190 nan 0.000 0.455 146 K N 0.658 121.132 120.400 0.122 0.000 2.442 146 K HA -0.074 4.250 4.320 0.007 0.000 0.198 146 K C 2.045 178.688 176.600 0.073 0.000 1.042 146 K CA 1.503 57.848 56.287 0.097 0.000 0.958 146 K CB -0.693 31.853 32.500 0.077 0.000 0.766 146 K HN 0.732 nan 8.250 nan 0.000 0.474 147 T N -2.053 112.539 114.554 0.063 0.000 3.129 147 T HA 0.117 4.471 4.350 0.007 0.000 0.251 147 T C 0.335 174.857 174.700 -0.296 0.000 1.117 147 T CA -0.233 61.798 62.100 -0.115 0.000 1.034 147 T CB -0.268 68.468 68.868 -0.220 0.000 0.968 147 T HN -0.182 nan 8.240 nan 0.000 0.526 148 F N 0.289 120.148 119.950 -0.151 0.000 2.469 148 F HA 0.544 5.075 4.527 0.006 0.000 0.332 148 F C 1.238 176.987 175.800 -0.085 0.000 1.103 148 F CA -1.528 56.391 58.000 -0.134 0.000 0.979 148 F CB 1.768 40.674 39.000 -0.156 0.000 1.137 148 F HN -0.257 nan 8.300 nan 0.000 0.463 149 V N 2.351 122.295 119.914 0.050 0.000 2.407 149 V HA -0.029 4.095 4.120 0.007 0.000 0.248 149 V C 1.428 177.537 176.094 0.025 0.000 1.055 149 V CA 1.518 63.826 62.300 0.014 0.000 1.049 149 V CB -1.381 30.428 31.823 -0.024 0.000 0.662 149 V HN 1.154 nan 8.190 nan 0.000 0.455 153 H N -0.685 118.359 119.070 -0.045 0.000 2.067 153 H HA 0.513 5.072 4.556 0.006 0.000 0.220 153 H C 1.011 176.326 175.328 -0.023 0.000 0.883 153 H CA 1.315 57.346 56.048 -0.027 0.000 1.042 153 H CB 0.431 30.181 29.762 -0.020 0.000 1.305 153 H HN 0.296 nan 8.280 nan 0.000 0.430 154 G N 0.851 109.703 108.800 0.088 0.000 2.663 154 G HA2 -0.180 3.784 3.960 0.007 0.000 0.686 154 G HA3 -0.180 3.784 3.960 0.007 0.000 0.686 154 G C 0.715 175.652 174.900 0.061 0.000 1.288 154 G CA -0.084 45.035 45.100 0.032 0.000 0.836 154 G HN 0.181 nan 8.290 nan 0.000 0.584 155 I N 0.339 120.931 120.570 0.036 0.000 2.127 155 I HA -0.242 3.932 4.170 0.007 0.000 0.241 155 I C 3.000 179.156 176.117 0.065 0.000 1.075 155 I CA 2.309 63.638 61.300 0.049 0.000 1.334 155 I CB -0.419 37.598 38.000 0.029 0.000 1.040 155 I HN 0.649 nan 8.210 nan 0.000 0.405 156 Q N 0.406 120.247 119.800 0.068 0.000 2.045 156 Q HA -0.181 4.163 4.340 0.007 0.000 0.206 156 Q C 2.328 178.384 176.000 0.093 0.000 0.991 156 Q CA 1.886 57.743 55.803 0.090 0.000 0.851 156 Q CB -0.702 28.084 28.738 0.081 0.000 0.911 156 Q HN 0.353 nan 8.270 nan 0.000 0.418 157 V N 0.692 120.656 119.914 0.083 0.000 2.407 157 V HA -0.260 3.864 4.120 0.007 0.000 0.248 157 V C 2.206 178.322 176.094 0.037 0.000 1.055 157 V CA 2.036 64.382 62.300 0.076 0.000 1.049 157 V CB -0.580 31.310 31.823 0.112 0.000 0.662 157 V HN 0.469 nan 8.190 nan 0.000 0.455 158 E N 0.279 120.508 120.200 0.049 0.000 2.072 158 E HA -0.227 4.127 4.350 0.007 0.000 0.191 158 E C 2.458 179.063 176.600 0.009 0.000 0.985 158 E CA 1.155 57.572 56.400 0.028 0.000 0.801 158 E CB -0.081 29.677 29.700 0.097 0.000 0.750 158 E HN 0.493 nan 8.360 nan 0.000 0.452 159 R N 0.314 120.815 120.500 0.002 0.000 2.096 159 R HA -0.122 4.223 4.340 0.007 0.000 0.235 159 R C 1.920 178.095 176.300 -0.208 0.000 1.127 159 R CA 1.547 57.574 56.100 -0.122 0.000 0.968 159 R CB -0.115 30.149 30.300 -0.059 0.000 0.861 159 R HN 0.274 nan 8.270 nan 0.000 0.440 160 D N 0.341 120.749 120.400 0.014 0.000 2.144 160 D HA -0.111 4.533 4.640 0.007 0.000 0.200 160 D C 1.692 178.007 176.300 0.026 0.000 0.978 160 D CA 1.180 55.243 54.000 0.104 0.000 0.833 160 D CB 0.024 40.910 40.800 0.143 0.000 0.961 160 D HN 0.167 nan 8.370 nan 0.000 0.470 161 K N 0.091 120.482 120.400 -0.017 0.000 2.057 161 K HA 0.015 4.339 4.320 0.007 0.000 0.206 161 K C 2.127 178.711 176.600 -0.028 0.000 1.050 161 K CA 0.550 56.818 56.287 -0.033 0.000 0.935 161 K CB -0.005 32.441 32.500 -0.090 0.000 0.715 161 K HN 0.153 nan 8.250 nan 0.000 0.439 162 L N 0.300 121.494 121.223 -0.049 0.000 2.418 162 L HA 0.000 4.344 4.340 0.007 0.000 0.218 162 L C 0.551 177.356 176.870 -0.109 0.000 1.125 162 L CA 0.119 54.931 54.840 -0.048 0.000 0.835 162 L CB -0.418 41.632 42.059 -0.014 0.000 0.953 162 L HN 0.396 nan 8.230 nan 0.000 0.454 163 N N 1.248 119.840 118.700 -0.179 0.000 2.758 163 N HA -0.172 4.572 4.740 0.007 0.000 0.248 163 N C -0.671 174.614 175.510 -0.376 0.000 1.076 163 N CA 0.346 53.276 53.050 -0.200 0.000 0.696 163 N CB -0.357 38.128 38.487 -0.003 0.000 0.979 163 N HN 0.365 nan 8.380 nan 0.000 0.550 164 K N 1.500 121.474 120.400 -0.709 0.000 2.463 164 K HA 0.401 4.725 4.320 0.007 0.000 0.255 164 K C -1.387 174.812 176.600 -0.668 0.000 0.942 164 K CA -0.357 55.639 56.287 -0.486 0.000 0.814 164 K CB 1.190 33.535 32.500 -0.259 0.000 1.122 164 K HN 0.109 nan 8.250 nan 0.000 0.425 165 Y N -0.884 119.424 120.300 0.012 0.000 2.588 165 Y HA 0.408 4.963 4.550 0.008 0.000 0.343 165 Y C 1.003 176.912 175.900 0.014 0.000 1.065 165 Y CA -0.909 57.201 58.100 0.017 0.000 1.038 165 Y CB 2.312 40.782 38.460 0.017 0.000 1.297 165 Y HN 0.781 nan 8.280 nan 0.000 0.467 166 G N 1.519 110.434 108.800 0.192 0.000 2.176 166 G HA2 -0.199 3.765 3.960 0.007 0.000 0.252 166 G HA3 -0.199 3.765 3.960 0.007 0.000 0.252 166 G C -0.289 174.656 174.900 0.075 0.000 1.024 166 G CA 0.555 45.722 45.100 0.113 0.000 0.755 166 G HN 0.942 nan 8.290 nan 0.000 0.507 167 R N -2.272 118.267 120.500 0.064 0.000 2.765 167 R HA 0.609 4.953 4.340 0.007 0.000 0.277 167 R C 0.405 176.727 176.300 0.037 0.000 1.028 167 R CA -0.585 55.543 56.100 0.047 0.000 0.860 167 R CB -0.042 30.279 30.300 0.035 0.000 1.270 167 R HN 1.040 nan 8.270 nan 0.000 0.484 168 G N 0.979 109.803 108.800 0.040 0.000 2.636 168 G HA2 0.410 4.375 3.960 0.007 0.000 0.246 168 G HA3 0.410 4.375 3.960 0.007 0.000 0.246 168 G C -0.395 174.515 174.900 0.016 0.000 1.216 168 G CA -0.852 44.266 45.100 0.029 0.000 0.854 168 G HN 0.363 nan 8.290 nan 0.000 0.572 169 L N -0.435 120.796 121.223 0.013 0.000 2.344 169 L HA 0.515 4.859 4.340 0.007 0.000 0.272 169 L C -0.100 176.801 176.870 0.050 0.000 1.035 169 L CA -0.683 54.167 54.840 0.017 0.000 0.807 169 L CB 1.654 43.767 42.059 0.090 0.000 1.237 169 L HN 0.227 nan 8.230 nan 0.000 0.442 170 L N 1.246 122.485 121.223 0.025 0.000 2.333 170 L HA 0.678 5.022 4.340 0.007 0.000 0.280 170 L C 0.215 177.142 176.870 0.095 0.000 1.004 170 L CA -0.234 54.658 54.840 0.087 0.000 0.820 170 L CB 1.764 43.861 42.059 0.062 0.000 1.247 170 L HN 0.698 nan 8.230 nan 0.000 0.416 171 G N 0.910 109.791 108.800 0.136 0.000 3.013 171 G HA2 0.643 4.607 3.960 0.007 0.000 0.278 171 G HA3 0.643 4.607 3.960 0.007 0.000 0.278 171 G C -1.741 173.190 174.900 0.051 0.000 1.353 171 G CA -0.527 44.621 45.100 0.080 0.000 1.043 171 G HN 0.660 nan 8.290 nan 0.000 0.523 172 C N 0.138 119.415 119.300 -0.037 0.000 3.097 172 C HA 0.573 5.037 4.460 0.007 0.000 0.422 172 C C -0.252 174.707 174.990 -0.052 0.000 0.999 172 C CA -0.561 58.454 59.018 -0.004 0.000 1.235 172 C CB 0.142 27.896 27.740 0.024 0.000 1.615 172 C HN 0.836 nan 8.230 nan 0.000 0.553 173 T N 7.233 121.780 114.554 -0.011 0.000 2.794 173 T HA 0.362 4.716 4.350 0.007 0.000 0.296 173 T C 0.615 175.320 174.700 0.007 0.000 0.949 173 T CA -0.235 61.872 62.100 0.011 0.000 1.101 173 T CB 0.315 69.221 68.868 0.063 0.000 0.905 173 T HN 0.582 nan 8.240 nan 0.000 0.516 174 I N 3.996 124.560 120.570 -0.011 0.000 2.648 174 I HA 0.173 4.347 4.170 0.007 0.000 0.284 174 I C 0.718 176.811 176.117 -0.041 0.000 1.153 174 I CA 0.163 61.391 61.300 -0.120 0.000 1.426 174 I CB -0.098 37.604 38.000 -0.497 0.000 1.381 174 I HN 0.462 nan 8.210 nan 0.000 0.571 175 K N 6.660 127.035 120.400 -0.042 0.000 2.395 175 K HA 0.569 4.893 4.320 0.007 0.000 0.247 175 K C -2.440 174.158 176.600 -0.003 0.000 0.973 175 K CA -1.688 54.606 56.287 0.011 0.000 0.828 175 K CB 1.574 34.094 32.500 0.033 0.000 1.272 175 K HN 0.276 nan 8.250 nan 0.000 0.439 176 P HA 0.133 nan 4.420 nan 0.000 0.269 176 P C 0.241 177.576 177.300 0.058 0.000 1.215 176 P CA -0.137 62.979 63.100 0.027 0.000 0.780 176 P CB 0.872 32.571 31.700 -0.002 0.000 0.898 177 K N 0.490 120.926 120.400 0.060 0.000 2.001 177 K HA -0.084 4.240 4.320 0.007 0.000 0.214 177 K C 0.892 177.572 176.600 0.133 0.000 1.050 177 K CA 1.268 57.615 56.287 0.101 0.000 0.934 177 K CB -0.357 32.186 32.500 0.070 0.000 0.718 177 K HN 0.387 nan 8.250 nan 0.000 0.443 178 L N -1.967 119.271 121.223 0.024 0.000 2.304 178 L HA 0.423 4.767 4.340 0.007 0.000 0.268 178 L C 0.984 177.604 176.870 -0.416 0.000 1.010 178 L CA -0.223 54.547 54.840 -0.117 0.000 0.813 178 L CB 1.945 43.949 42.059 -0.091 0.000 1.315 178 L HN 0.546 nan 8.230 nan 0.000 0.445 179 G N 0.519 108.659 108.800 -1.100 0.000 2.352 179 G HA2 -0.173 3.792 3.960 0.007 0.000 0.204 179 G HA3 -0.173 3.792 3.960 0.007 0.000 0.204 179 G C -0.095 174.635 174.900 -0.283 0.000 1.004 179 G CA -0.607 44.046 45.100 -0.745 0.000 0.648 179 G HN 0.299 nan 8.290 nan 0.000 0.491 180 L N 2.536 123.764 121.223 0.008 0.000 2.395 180 L HA 0.551 4.895 4.340 0.007 0.000 0.269 180 L C 1.486 178.571 176.870 0.358 0.000 1.133 180 L CA 0.003 54.969 54.840 0.211 0.000 0.812 180 L CB 1.389 43.625 42.059 0.296 0.000 1.125 180 L HN 0.495 nan 8.230 nan 0.000 0.452 181 S N 1.373 117.222 115.700 0.249 0.000 2.632 181 S HA 0.338 4.812 4.470 0.007 0.000 0.267 181 S C 1.030 175.764 174.600 0.222 0.000 1.276 181 S CA -0.186 58.149 58.200 0.224 0.000 0.998 181 S CB 1.563 64.836 63.200 0.121 0.000 0.953 181 S HN 0.701 nan 8.310 nan 0.000 0.547 182 A N 1.635 124.569 122.820 0.190 0.000 1.865 182 A HA -0.154 4.170 4.320 0.007 0.000 0.217 182 A C 2.107 179.743 177.584 0.085 0.000 1.191 182 A CA 2.263 54.449 52.037 0.248 0.000 0.623 182 A CB -1.282 17.959 19.000 0.402 0.000 0.826 182 A HN 0.940 nan 8.150 nan 0.000 0.444 183 K N 0.309 120.535 120.400 -0.290 0.000 2.044 183 K HA -0.190 4.135 4.320 0.007 0.000 0.210 183 K C 1.640 178.078 176.600 -0.269 0.000 1.049 183 K CA 2.198 58.050 56.287 -0.724 0.000 0.927 183 K CB -0.352 31.778 32.500 -0.617 0.000 0.713 183 K HN 0.503 nan 8.250 nan 0.000 0.443 184 N N -0.755 117.904 118.700 -0.069 0.000 2.270 184 N HA -0.127 4.617 4.740 0.007 0.000 0.181 184 N C 1.588 177.124 175.510 0.044 0.000 1.016 184 N CA 0.955 54.002 53.050 -0.005 0.000 0.870 184 N CB -0.350 38.153 38.487 0.027 0.000 0.979 184 N HN 0.253 nan 8.380 nan 0.000 0.431 185 Y N 1.581 121.887 120.300 0.009 0.000 2.097 185 Y HA -0.161 4.388 4.550 -0.002 0.000 0.282 185 Y C 2.505 178.418 175.900 0.021 0.000 1.152 185 Y CA 1.983 60.112 58.100 0.048 0.000 1.136 185 Y CB -0.695 37.822 38.460 0.095 0.000 0.975 185 Y HN 0.070 nan 8.280 nan 0.000 0.498 186 G N -0.521 108.387 108.800 0.180 0.000 2.440 186 G HA2 -0.324 3.641 3.960 0.007 0.000 0.218 186 G HA3 -0.324 3.641 3.960 0.007 0.000 0.218 186 G C 1.744 176.691 174.900 0.079 0.000 1.154 186 G CA 0.965 46.136 45.100 0.117 0.000 0.767 186 G HN 0.363 nan 8.290 nan 0.000 0.552 187 R N 0.639 121.160 120.500 0.035 0.000 2.080 187 R HA -0.040 4.304 4.340 0.007 0.000 0.236 187 R C 2.840 179.173 176.300 0.055 0.000 1.137 187 R CA 1.758 57.898 56.100 0.067 0.000 0.943 187 R CB -0.551 29.759 30.300 0.016 0.000 0.846 187 R HN 0.256 nan 8.270 nan 0.000 0.431 188 A N 0.297 123.109 122.820 -0.014 0.000 1.978 188 A HA -0.114 4.210 4.320 0.007 0.000 0.220 188 A C 2.292 179.851 177.584 -0.043 0.000 1.170 188 A CA 1.684 53.687 52.037 -0.056 0.000 0.636 188 A CB -0.493 18.431 19.000 -0.128 0.000 0.810 188 A HN 0.278 nan 8.150 nan 0.000 0.448 189 V N -1.306 118.601 119.914 -0.011 0.000 2.307 189 V HA -0.241 3.883 4.120 0.007 0.000 0.245 189 V C 2.345 178.488 176.094 0.081 0.000 1.045 189 V CA 2.017 64.338 62.300 0.036 0.000 1.024 189 V CB -0.968 30.878 31.823 0.037 0.000 0.651 189 V HN 0.752 nan 8.190 nan 0.000 0.449 190 Y N 1.685 121.980 120.300 -0.009 0.000 2.128 190 Y HA -0.233 4.321 4.550 0.006 0.000 0.284 190 Y C 2.536 178.433 175.900 -0.005 0.000 1.154 190 Y CA 1.917 60.016 58.100 -0.001 0.000 1.149 190 Y CB -0.499 37.964 38.460 0.006 0.000 0.976 190 Y HN 0.307 nan 8.280 nan 0.000 0.505 191 E N -0.307 119.665 120.200 -0.380 0.000 2.058 191 E HA -0.225 4.129 4.350 0.007 0.000 0.194 191 E C 2.503 178.949 176.600 -0.257 0.000 0.997 191 E CA 1.602 57.736 56.400 -0.444 0.000 0.801 191 E CB -1.037 28.519 29.700 -0.240 0.000 0.746 191 E HN 0.565 nan 8.360 nan 0.000 0.450 192 C N 0.870 120.088 119.300 -0.137 0.000 2.429 192 C HA -0.077 4.387 4.460 0.007 0.000 0.277 192 C C 2.918 177.858 174.990 -0.083 0.000 1.262 192 C CA 0.334 59.300 59.018 -0.088 0.000 1.733 192 C CB -1.170 26.545 27.740 -0.042 0.000 2.010 192 C HN 0.344 nan 8.230 nan 0.000 0.483 193 L N 1.135 122.322 121.223 -0.059 0.000 2.056 193 L HA -0.138 4.206 4.340 0.007 0.000 0.207 193 L C 2.937 179.777 176.870 -0.050 0.000 1.078 193 L CA 1.699 56.520 54.840 -0.032 0.000 0.749 193 L CB -0.648 41.429 42.059 0.031 0.000 0.901 193 L HN 0.463 nan 8.230 nan 0.000 0.433 194 R N 0.185 120.630 120.500 -0.092 0.000 2.285 194 R HA -0.044 4.300 4.340 0.007 0.000 0.213 194 R C 1.830 178.071 176.300 -0.098 0.000 1.068 194 R CA 1.145 57.194 56.100 -0.085 0.000 1.004 194 R CB -0.620 29.576 30.300 -0.172 0.000 0.873 194 R HN 0.253 nan 8.270 nan 0.000 0.467 195 G N -0.265 108.464 108.800 -0.118 0.000 2.777 195 G HA2 0.223 4.187 3.960 0.007 0.000 0.211 195 G HA3 0.223 4.187 3.960 0.007 0.000 0.211 195 G C 0.920 175.769 174.900 -0.085 0.000 1.149 195 G CA 0.315 45.352 45.100 -0.106 0.000 0.785 195 G HN 0.567 nan 8.290 nan 0.000 0.536 196 G N -0.811 107.943 108.800 -0.076 0.000 2.273 196 G HA2 -0.162 3.802 3.960 0.007 0.000 0.162 196 G HA3 -0.162 3.802 3.960 0.007 0.000 0.162 196 G C 0.231 175.083 174.900 -0.079 0.000 1.006 196 G CA -0.375 44.684 45.100 -0.069 0.000 0.704 196 G HN 0.317 nan 8.290 nan 0.000 0.487 197 L N 1.323 122.498 121.223 -0.079 0.000 2.426 197 L HA 0.314 4.658 4.340 0.007 0.000 0.271 197 L C 1.228 178.013 176.870 -0.141 0.000 1.169 197 L CA -0.567 54.224 54.840 -0.081 0.000 0.836 197 L CB 0.567 42.597 42.059 -0.048 0.000 1.112 197 L HN 0.016 nan 8.230 nan 0.000 0.465 198 D N 1.579 121.838 120.400 -0.235 0.000 2.120 198 D HA -0.003 4.641 4.640 0.007 0.000 0.202 198 D C -0.031 175.915 176.300 -0.590 0.000 0.972 198 D CA 1.584 55.281 54.000 -0.505 0.000 0.837 198 D CB 0.204 40.550 40.800 -0.757 0.000 0.989 198 D HN 0.121 nan 8.370 nan 0.000 0.469 199 F N 0.001 119.899 119.950 -0.087 0.000 2.546 199 F HA 0.349 4.881 4.527 0.008 0.000 0.320 199 F C 0.837 176.459 175.800 -0.296 0.000 1.076 199 F CA -1.073 56.793 58.000 -0.224 0.000 0.928 199 F CB 1.791 40.587 39.000 -0.340 0.000 1.189 199 F HN -0.310 nan 8.300 nan 0.000 0.465 203 D N 1.023 121.573 120.400 0.249 0.000 2.362 203 D HA 0.007 4.652 4.640 0.007 0.000 0.242 203 D C 1.489 177.802 176.300 0.022 0.000 1.132 203 D CA -0.047 54.032 54.000 0.131 0.000 0.907 203 D CB 1.122 42.009 40.800 0.145 0.000 1.195 203 D HN 0.424 nan 8.370 nan 0.000 0.429 204 E N 2.740 122.841 120.200 -0.165 0.000 2.147 204 E HA -0.286 4.068 4.350 0.007 0.000 0.199 204 E C 0.696 177.190 176.600 -0.177 0.000 1.005 204 E CA 1.417 57.586 56.400 -0.386 0.000 0.810 204 E CB -0.424 28.607 29.700 -1.116 0.000 0.736 204 E HN 0.538 nan 8.360 nan 0.000 0.460 205 N N 0.990 119.640 118.700 -0.083 0.000 2.336 205 N HA 0.006 4.751 4.740 0.007 0.000 0.189 205 N C 0.023 175.567 175.510 0.058 0.000 1.113 205 N CA -0.060 52.980 53.050 -0.016 0.000 0.858 205 N CB 0.134 38.623 38.487 0.003 0.000 0.970 205 N HN -0.035 nan 8.380 nan 0.000 0.471 206 V N 1.985 121.948 119.914 0.083 0.000 2.397 206 V HA 0.143 4.267 4.120 0.007 0.000 0.262 206 V C 0.319 176.453 176.094 0.066 0.000 1.047 206 V CA -0.058 62.309 62.300 0.112 0.000 1.003 206 V CB -0.544 31.361 31.823 0.137 0.000 1.037 206 V HN 0.326 nan 8.190 nan 0.000 0.480 207 N N 2.632 121.356 118.700 0.039 0.000 2.833 207 N HA 0.271 5.015 4.740 0.007 0.000 0.168 207 N C -0.265 175.267 175.510 0.036 0.000 1.383 207 N CA -0.389 52.677 53.050 0.027 0.000 1.103 207 N CB 0.674 39.154 38.487 -0.010 0.000 1.235 207 N HN 0.507 nan 8.380 nan 0.000 0.437 208 S N 0.222 115.922 115.700 -0.001 0.000 2.677 208 S HA 0.481 4.955 4.470 0.007 0.000 0.283 208 S C -1.708 172.818 174.600 -0.123 0.000 1.159 208 S CA -0.415 57.787 58.200 0.003 0.000 1.001 208 S CB 1.286 64.615 63.200 0.215 0.000 1.032 208 S HN 0.278 nan 8.310 nan 0.000 0.487 209 Q N 3.315 122.922 119.800 -0.320 0.000 2.544 209 Q HA 0.509 4.854 4.340 0.007 0.000 0.291 209 Q C -2.092 173.657 176.000 -0.419 0.000 1.068 209 Q CA -1.771 53.789 55.803 -0.406 0.000 0.785 209 Q CB 1.528 29.851 28.738 -0.691 0.000 1.481 209 Q HN 0.298 nan 8.270 nan 0.000 0.430 210 P HA -0.169 nan 4.420 nan 0.000 0.216 210 P C 0.609 177.862 177.300 -0.079 0.000 1.150 210 P CA 1.352 64.393 63.100 -0.098 0.000 0.837 210 P CB 0.027 31.740 31.700 0.022 0.000 0.786 211 F N -2.357 117.610 119.950 0.028 0.000 2.407 211 F HA 0.224 4.749 4.527 -0.002 0.000 0.299 211 F C 1.046 176.869 175.800 0.038 0.000 1.097 211 F CA 0.248 58.269 58.000 0.034 0.000 1.422 211 F CB -0.599 38.427 39.000 0.043 0.000 1.067 211 F HN -0.177 nan 8.300 nan 0.000 0.539 212 M N 1.372 120.726 119.600 -0.409 0.000 2.331 212 M HA 0.338 4.822 4.480 0.007 0.000 0.228 212 M C -1.369 174.770 176.300 -0.269 0.000 0.986 212 M CA -0.557 54.628 55.300 -0.191 0.000 0.972 212 M CB 1.011 33.611 32.600 0.000 0.000 2.359 212 M HN -0.198 nan 8.290 nan 0.000 0.459 213 R N 3.837 124.234 120.500 -0.171 0.000 2.490 213 R HA 0.182 4.526 4.340 0.007 0.000 0.280 213 R C 1.133 177.326 176.300 -0.177 0.000 1.077 213 R CA -0.106 55.884 56.100 -0.185 0.000 1.065 213 R CB 0.469 30.634 30.300 -0.225 0.000 1.003 213 R HN 0.938 nan 8.270 nan 0.000 0.470 214 W N 4.434 125.616 121.300 -0.196 0.000 2.338 214 W HA -0.178 4.484 4.660 0.004 0.000 0.304 214 W C 1.134 177.458 176.519 -0.325 0.000 1.212 214 W CA 0.749 57.951 57.345 -0.239 0.000 1.264 214 W CB -0.477 28.767 29.460 -0.360 0.000 1.142 214 W HN 0.560 nan 8.180 nan 0.000 0.512 215 R N 0.975 120.645 120.500 -1.383 0.000 2.092 215 R HA -0.133 4.211 4.340 0.007 0.000 0.231 215 R C 1.900 177.915 176.300 -0.474 0.000 1.119 215 R CA 1.929 57.285 56.100 -1.239 0.000 0.970 215 R CB -0.379 29.011 30.300 -1.516 0.000 0.864 215 R HN -0.017 nan 8.270 nan 0.000 0.440 216 D N 0.071 120.248 120.400 -0.371 0.000 2.104 216 D HA -0.220 4.424 4.640 0.007 0.000 0.194 216 D C 1.859 178.166 176.300 0.012 0.000 0.994 216 D CA 1.165 55.053 54.000 -0.187 0.000 0.830 216 D CB -0.232 40.532 40.800 -0.060 0.000 0.959 216 D HN 0.238 nan 8.370 nan 0.000 0.452 217 R N -0.288 120.278 120.500 0.110 0.000 2.091 217 R HA -0.160 4.184 4.340 0.007 0.000 0.238 217 R C 2.277 178.757 176.300 0.299 0.000 1.136 217 R CA 1.113 57.348 56.100 0.225 0.000 0.959 217 R CB -0.306 30.077 30.300 0.138 0.000 0.856 217 R HN 0.049 nan 8.270 nan 0.000 0.437 218 F N 0.536 120.502 119.950 0.027 0.000 2.134 218 F HA -0.134 4.394 4.527 0.003 0.000 0.299 218 F C 2.058 177.857 175.800 -0.002 0.000 1.097 218 F CA 0.769 58.808 58.000 0.064 0.000 1.264 218 F CB -0.745 38.353 39.000 0.164 0.000 1.001 218 F HN 0.036 nan 8.300 nan 0.000 0.479 219 L N -1.171 120.106 121.223 0.089 0.000 1.994 219 L HA -0.212 4.132 4.340 0.007 0.000 0.208 219 L C 2.336 179.169 176.870 -0.061 0.000 1.071 219 L CA 1.753 56.545 54.840 -0.080 0.000 0.745 219 L CB -1.170 40.699 42.059 -0.317 0.000 0.892 219 L HN -0.034 nan 8.230 nan 0.000 0.431 220 F N -1.350 118.632 119.950 0.054 0.000 2.102 220 F HA -0.172 4.358 4.527 0.005 0.000 0.298 220 F C 2.469 178.278 175.800 0.015 0.000 1.105 220 F CA 1.100 59.123 58.000 0.039 0.000 1.239 220 F CB -1.261 37.769 39.000 0.051 0.000 0.991 220 F HN -0.183 nan 8.300 nan 0.000 0.474 221 V N 0.138 120.155 119.914 0.172 0.000 2.332 221 V HA -0.352 3.772 4.120 0.007 0.000 0.248 221 V C 2.607 178.672 176.094 -0.047 0.000 1.055 221 V CA 1.796 64.089 62.300 -0.013 0.000 1.038 221 V CB -1.442 30.245 31.823 -0.227 0.000 0.651 221 V HN 0.373 nan 8.190 nan 0.000 0.450 222 A N -0.516 122.292 122.820 -0.021 0.000 1.883 222 A HA -0.307 4.017 4.320 0.007 0.000 0.217 222 A C 2.296 179.841 177.584 -0.065 0.000 1.186 222 A CA 2.138 54.123 52.037 -0.088 0.000 0.624 222 A CB -0.562 18.479 19.000 0.069 0.000 0.822 222 A HN 0.633 nan 8.150 nan 0.000 0.444 223 E N -0.288 119.962 120.200 0.082 0.000 2.077 223 E HA -0.139 4.215 4.350 0.007 0.000 0.193 223 E C 2.150 178.786 176.600 0.060 0.000 0.989 223 E CA 1.053 57.530 56.400 0.130 0.000 0.800 223 E CB -0.253 29.538 29.700 0.152 0.000 0.746 223 E HN 0.558 nan 8.360 nan 0.000 0.452 224 A N 1.110 123.955 122.820 0.041 0.000 1.858 224 A HA -0.171 4.154 4.320 0.007 0.000 0.216 224 A C 2.173 179.776 177.584 0.033 0.000 1.190 224 A CA 1.385 53.452 52.037 0.050 0.000 0.617 224 A CB -0.694 18.367 19.000 0.102 0.000 0.827 224 A HN 0.329 nan 8.150 nan 0.000 0.443 225 I N -1.639 118.886 120.570 -0.074 0.000 2.194 225 I HA -0.318 3.856 4.170 0.007 0.000 0.246 225 I C 2.334 178.375 176.117 -0.128 0.000 1.093 225 I CA 1.556 62.763 61.300 -0.154 0.000 1.355 225 I CB -0.416 37.367 38.000 -0.361 0.000 1.046 225 I HN 0.400 nan 8.210 nan 0.000 0.413 226 Y N 0.551 120.881 120.300 0.050 0.000 2.314 226 Y HA -0.135 4.421 4.550 0.009 0.000 0.293 226 Y C 2.520 178.429 175.900 0.015 0.000 1.129 226 Y CA 0.856 58.974 58.100 0.031 0.000 1.201 226 Y CB -0.623 37.850 38.460 0.021 0.000 0.999 226 Y HN 0.067 nan 8.280 nan 0.000 0.541 227 K N 0.234 120.700 120.400 0.110 0.000 2.001 227 K HA -0.143 4.181 4.320 0.007 0.000 0.208 227 K C 2.352 179.011 176.600 0.098 0.000 1.048 227 K CA 1.170 57.456 56.287 -0.002 0.000 0.932 227 K CB -0.289 32.040 32.500 -0.285 0.000 0.715 227 K HN 0.209 nan 8.250 nan 0.000 0.437 228 A N 1.131 124.069 122.820 0.197 0.000 1.908 228 A HA -0.260 4.064 4.320 0.007 0.000 0.218 228 A C 2.088 179.752 177.584 0.134 0.000 1.181 228 A CA 1.749 53.932 52.037 0.243 0.000 0.627 228 A CB -0.648 18.484 19.000 0.220 0.000 0.818 228 A HN 0.524 nan 8.150 nan 0.000 0.445 229 Q N -0.959 118.912 119.800 0.117 0.000 2.084 229 Q HA -0.113 4.232 4.340 0.007 0.000 0.202 229 Q C 2.310 178.368 176.000 0.096 0.000 0.978 229 Q CA 1.408 57.273 55.803 0.103 0.000 0.844 229 Q CB -0.307 28.517 28.738 0.143 0.000 0.898 229 Q HN 0.658 nan 8.270 nan 0.000 0.426 230 A N 0.618 123.500 122.820 0.105 0.000 1.933 230 A HA -0.238 4.086 4.320 0.007 0.000 0.218 230 A C 1.827 179.451 177.584 0.066 0.000 1.175 230 A CA 1.683 53.765 52.037 0.075 0.000 0.628 230 A CB -0.531 18.508 19.000 0.064 0.000 0.814 230 A HN 0.559 nan 8.150 nan 0.000 0.444 231 E N -0.351 119.901 120.200 0.086 0.000 2.046 231 E HA -0.148 4.206 4.350 0.007 0.000 0.190 231 E C 2.014 178.654 176.600 0.066 0.000 0.982 231 E CA 1.740 58.193 56.400 0.087 0.000 0.800 231 E CB -0.113 29.674 29.700 0.145 0.000 0.756 231 E HN 0.681 nan 8.360 nan 0.000 0.449 232 T N -3.340 111.251 114.554 0.062 0.000 3.067 232 T HA 0.192 4.546 4.350 0.007 0.000 0.257 232 T C 1.603 176.321 174.700 0.030 0.000 1.105 232 T CA 0.634 62.756 62.100 0.037 0.000 1.104 232 T CB 0.183 69.064 68.868 0.023 0.000 0.925 232 T HN 0.373 nan 8.240 nan 0.000 0.498 233 G N 1.261 110.083 108.800 0.037 0.000 2.175 233 G HA2 -0.261 3.704 3.960 0.007 0.000 0.265 233 G HA3 -0.261 3.704 3.960 0.007 0.000 0.265 233 G C -0.193 174.721 174.900 0.024 0.000 0.979 233 G CA 0.457 45.576 45.100 0.032 0.000 0.663 233 G HN 0.674 nan 8.290 nan 0.000 0.533 234 E N -0.677 119.531 120.200 0.015 0.000 2.222 234 E HA 0.520 4.874 4.350 0.007 0.000 0.272 234 E C 0.293 176.889 176.600 -0.006 0.000 0.982 234 E CA -1.008 55.389 56.400 -0.005 0.000 0.842 234 E CB 2.173 31.856 29.700 -0.029 0.000 1.144 234 E HN 0.052 nan 8.360 nan 0.000 0.397 235 V N 3.665 123.566 119.914 -0.021 0.000 2.585 235 V HA 0.031 4.155 4.120 0.007 0.000 0.296 235 V C 0.240 176.300 176.094 -0.057 0.000 1.035 235 V CA 0.342 62.634 62.300 -0.013 0.000 1.084 235 V CB 0.226 32.042 31.823 -0.012 0.000 0.953 235 V HN 0.496 nan 8.190 nan 0.000 0.483 236 K N 3.015 123.407 120.400 -0.014 0.000 2.340 236 K HA 0.822 5.146 4.320 0.007 0.000 0.244 236 K C -0.000 176.630 176.600 0.051 0.000 0.973 236 K CA -0.442 55.825 56.287 -0.033 0.000 0.828 236 K CB 2.360 34.858 32.500 -0.004 0.000 1.226 236 K HN 0.849 nan 8.250 nan 0.000 0.437 237 G N 0.443 109.329 108.800 0.143 0.000 2.696 237 G HA2 0.373 4.337 3.960 0.007 0.000 0.295 237 G HA3 0.373 4.337 3.960 0.007 0.000 0.295 237 G C -1.890 173.195 174.900 0.309 0.000 1.398 237 G CA -0.274 45.027 45.100 0.335 0.000 0.920 237 G HN 0.531 nan 8.290 nan 0.000 0.492 238 H N 1.114 120.232 119.070 0.080 0.000 2.744 238 H HA 0.335 4.894 4.556 0.005 0.000 0.339 238 H C -1.022 174.303 175.328 -0.006 0.000 1.004 238 H CA -0.612 55.415 56.048 -0.036 0.000 1.257 238 H CB 1.369 31.114 29.762 -0.029 0.000 1.552 238 H HN 0.375 nan 8.280 nan 0.000 0.522 239 Y N 5.735 125.759 120.300 -0.460 0.000 2.680 239 Y HA 0.102 4.653 4.550 0.002 0.000 0.356 239 Y C 0.718 176.524 175.900 -0.157 0.000 1.122 239 Y CA -0.581 57.331 58.100 -0.312 0.000 1.509 239 Y CB -0.776 37.458 38.460 -0.376 0.000 1.245 239 Y HN 0.329 nan 8.280 nan 0.000 0.513 240 L N 3.267 124.533 121.223 0.072 0.000 2.410 240 L HA 0.110 4.454 4.340 0.007 0.000 0.273 240 L C 0.760 177.619 176.870 -0.017 0.000 1.152 240 L CA 0.118 54.885 54.840 -0.122 0.000 0.855 240 L CB 0.364 41.924 42.059 -0.832 0.000 1.129 240 L HN 0.602 nan 8.230 nan 0.000 0.463 241 N N 1.581 120.353 118.700 0.119 0.000 2.442 241 N HA 0.216 4.960 4.740 0.007 0.000 0.265 241 N C 0.477 176.108 175.510 0.202 0.000 1.138 241 N CA -0.106 53.041 53.050 0.163 0.000 0.956 241 N CB 1.103 39.674 38.487 0.141 0.000 1.067 241 N HN 0.774 nan 8.380 nan 0.000 0.474 242 A N 2.656 125.556 122.820 0.134 0.000 2.267 242 A HA 0.083 4.407 4.320 0.007 0.000 0.213 242 A C 0.732 178.334 177.584 0.030 0.000 1.192 242 A CA 0.003 52.069 52.037 0.048 0.000 0.851 242 A CB 0.059 19.055 19.000 -0.007 0.000 0.881 242 A HN 0.594 nan 8.150 nan 0.000 0.494 243 T N 1.698 116.332 114.554 0.134 0.000 2.933 243 T HA 0.425 4.779 4.350 0.007 0.000 0.306 243 T C 0.197 174.892 174.700 -0.008 0.000 1.045 243 T CA 1.035 63.210 62.100 0.124 0.000 1.143 243 T CB 0.590 69.456 68.868 -0.002 0.000 1.003 243 T HN 0.888 nan 8.240 nan 0.000 0.540 244 A N 2.110 124.919 122.820 -0.018 0.000 2.564 244 A HA 0.763 5.088 4.320 0.007 0.000 0.291 244 A C 1.244 178.796 177.584 -0.053 0.000 1.102 244 A CA -0.274 51.716 52.037 -0.079 0.000 0.660 244 A CB 0.405 19.310 19.000 -0.159 0.000 1.283 244 A HN 0.770 nan 8.150 nan 0.000 0.430 245 G N -0.453 108.310 108.800 -0.062 0.000 2.418 245 G HA2 0.296 4.260 3.960 0.007 0.000 0.217 245 G HA3 0.296 4.260 3.960 0.007 0.000 0.217 245 G C 0.749 175.624 174.900 -0.041 0.000 1.158 245 G CA 2.038 47.111 45.100 -0.044 0.000 0.771 245 G HN 1.806 nan 8.290 nan 0.000 0.545 246 T N -4.207 110.314 114.554 -0.055 0.000 2.896 246 T HA 0.327 4.682 4.350 0.007 0.000 0.297 246 T C 0.884 175.540 174.700 -0.072 0.000 1.108 246 T CA -0.229 61.840 62.100 -0.053 0.000 1.004 246 T CB 1.415 70.253 68.868 -0.050 0.000 1.159 246 T HN -0.031 nan 8.240 nan 0.000 0.499 247 C N 0.876 120.136 119.300 -0.067 0.000 2.413 247 C HA -0.045 4.419 4.460 0.007 0.000 0.277 247 C C 2.604 177.525 174.990 -0.114 0.000 1.265 247 C CA 0.962 59.926 59.018 -0.090 0.000 1.752 247 C CB -1.353 26.344 27.740 -0.071 0.000 1.998 247 C HN 1.016 nan 8.230 nan 0.000 0.489 248 E N 0.857 121.002 120.200 -0.093 0.000 2.077 248 E HA -0.148 4.206 4.350 0.007 0.000 0.193 248 E C 2.229 178.749 176.600 -0.133 0.000 0.989 248 E CA 0.985 57.326 56.400 -0.098 0.000 0.800 248 E CB -0.281 29.380 29.700 -0.066 0.000 0.746 248 E HN 0.551 nan 8.360 nan 0.000 0.452 249 E N 0.156 120.272 120.200 -0.140 0.000 2.047 249 E HA -0.148 4.206 4.350 0.007 0.000 0.191 249 E C 2.037 178.458 176.600 -0.299 0.000 0.987 249 E CA 0.726 57.002 56.400 -0.207 0.000 0.799 249 E CB -0.304 29.288 29.700 -0.181 0.000 0.752 249 E HN 0.321 nan 8.360 nan 0.000 0.449 250 M N -0.114 119.344 119.600 -0.236 0.000 2.082 250 M HA -0.223 4.261 4.480 0.007 0.000 0.258 250 M C 1.997 178.114 176.300 -0.305 0.000 1.069 250 M CA 1.507 56.657 55.300 -0.251 0.000 1.102 250 M CB -0.006 32.475 32.600 -0.198 0.000 1.336 250 M HN 0.040 nan 8.290 nan 0.000 0.404 251 M N -0.276 119.149 119.600 -0.292 0.000 2.132 251 M HA -0.160 4.324 4.480 0.007 0.000 0.263 251 M C 2.071 178.167 176.300 -0.340 0.000 1.065 251 M CA 1.595 56.677 55.300 -0.362 0.000 1.122 251 M CB -1.103 31.319 32.600 -0.297 0.000 1.365 251 M HN 0.255 nan 8.290 nan 0.000 0.411 252 K N 0.262 120.500 120.400 -0.270 0.000 2.044 252 K HA -0.164 4.160 4.320 0.007 0.000 0.210 252 K C 2.092 178.528 176.600 -0.273 0.000 1.049 252 K CA 1.632 57.798 56.287 -0.200 0.000 0.927 252 K CB 0.019 32.428 32.500 -0.152 0.000 0.713 252 K HN 0.212 nan 8.250 nan 0.000 0.443 253 R N -0.409 119.752 120.500 -0.565 0.000 2.073 253 R HA -0.108 4.236 4.340 0.007 0.000 0.234 253 R C 2.385 178.641 176.300 -0.073 0.000 1.134 253 R CA 1.284 56.976 56.100 -0.680 0.000 0.952 253 R CB -0.427 29.335 30.300 -0.896 0.000 0.850 253 R HN 0.237 nan 8.270 nan 0.000 0.433 254 A N 1.169 123.904 122.820 -0.143 0.000 1.883 254 A HA -0.079 4.245 4.320 0.007 0.000 0.217 254 A C 1.458 179.064 177.584 0.036 0.000 1.186 254 A CA 1.033 53.029 52.037 -0.068 0.000 0.624 254 A CB -0.562 18.245 19.000 -0.321 0.000 0.822 254 A HN 0.074 nan 8.150 nan 0.000 0.444 258 K N 0.642 121.176 120.400 0.224 0.000 2.032 258 K HA -0.213 4.111 4.320 0.007 0.000 0.209 258 K C 1.544 178.241 176.600 0.162 0.000 1.048 258 K CA 2.166 58.568 56.287 0.191 0.000 0.927 258 K CB -0.161 32.478 32.500 0.232 0.000 0.712 258 K HN 0.478 nan 8.250 nan 0.000 0.441 259 E N 0.367 120.669 120.200 0.170 0.000 2.204 259 E HA -0.074 4.280 4.350 0.007 0.000 0.195 259 E C 1.686 178.368 176.600 0.137 0.000 0.990 259 E CA 0.748 57.230 56.400 0.137 0.000 0.821 259 E CB 0.082 29.861 29.700 0.132 0.000 0.750 259 E HN 0.346 nan 8.360 nan 0.000 0.477 260 L N -1.171 120.154 121.223 0.171 0.000 2.591 260 L HA 0.167 4.511 4.340 0.007 0.000 0.228 260 L C 1.481 178.491 176.870 0.233 0.000 1.133 260 L CA 0.379 55.334 54.840 0.192 0.000 0.880 260 L CB 0.040 42.221 42.059 0.204 0.000 1.033 260 L HN 0.365 nan 8.230 nan 0.000 0.450 261 G N 0.512 109.426 108.800 0.190 0.000 2.189 261 G HA2 -0.310 3.654 3.960 0.007 0.000 0.267 261 G HA3 -0.310 3.654 3.960 0.007 0.000 0.267 261 G C 0.546 175.584 174.900 0.231 0.000 0.975 261 G CA 0.438 45.661 45.100 0.205 0.000 0.644 261 G HN 0.307 nan 8.290 nan 0.000 0.537 262 V N -1.163 118.857 119.914 0.178 0.000 2.843 262 V HA 0.563 4.687 4.120 0.007 0.000 0.305 262 V C 0.041 176.186 176.094 0.086 0.000 1.065 262 V CA -0.553 61.799 62.300 0.087 0.000 1.116 262 V CB 1.166 32.995 31.823 0.009 0.000 0.968 262 V HN 0.126 nan 8.190 nan 0.000 0.487 263 P HA 0.263 nan 4.420 nan 0.000 0.240 263 P C 0.102 177.428 177.300 0.044 0.000 1.190 263 P CA 0.639 63.783 63.100 0.074 0.000 0.781 263 P CB 0.467 32.233 31.700 0.109 0.000 0.931 264 I N 0.054 120.649 120.570 0.042 0.000 2.743 264 I HA 0.350 4.525 4.170 0.007 0.000 0.292 264 I C -1.311 174.801 176.117 -0.008 0.000 1.343 264 I CA -1.514 59.776 61.300 -0.017 0.000 1.038 264 I CB 2.234 40.187 38.000 -0.078 0.000 1.311 264 I HN -0.254 nan 8.210 nan 0.000 0.426 265 I N 4.705 125.250 120.570 -0.042 0.000 2.957 265 I HA 0.686 4.861 4.170 0.007 0.000 0.310 265 I C -0.766 175.325 176.117 -0.044 0.000 1.063 265 I CA -0.927 60.363 61.300 -0.017 0.000 1.033 265 I CB 2.152 40.163 38.000 0.017 0.000 1.230 265 I HN 0.694 nan 8.210 nan 0.000 0.447 266 M N 2.100 121.721 119.600 0.035 0.000 2.724 266 M HA 0.662 5.146 4.480 0.007 0.000 0.310 266 M C -1.279 175.107 176.300 0.145 0.000 1.217 266 M CA -0.465 54.885 55.300 0.083 0.000 0.894 266 M CB 1.989 34.714 32.600 0.207 0.000 1.719 266 M HN 0.783 nan 8.290 nan 0.000 0.479 267 H N -0.460 118.613 119.070 0.006 0.000 2.974 267 H HA 0.407 4.971 4.556 0.014 0.000 0.366 267 H C -1.935 173.412 175.328 0.031 0.000 1.155 267 H CA -0.633 55.414 56.048 -0.002 0.000 1.186 267 H CB 1.674 31.419 29.762 -0.028 0.000 1.799 267 H HN 0.779 nan 8.280 nan 0.000 0.541 268 D N 4.993 125.099 120.400 -0.490 0.000 2.470 268 D HA -0.007 4.638 4.640 0.007 0.000 0.226 268 D C 0.823 176.799 176.300 -0.540 0.000 1.196 268 D CA -0.131 53.649 54.000 -0.366 0.000 0.979 268 D CB -0.389 40.240 40.800 -0.285 0.000 1.059 268 D HN 0.585 nan 8.370 nan 0.000 0.515 269 Y N 0.764 120.778 120.300 -0.477 0.000 2.403 269 Y HA -0.092 4.461 4.550 0.006 0.000 0.291 269 Y C 1.187 176.817 175.900 -0.450 0.000 1.143 269 Y CA 0.897 58.755 58.100 -0.403 0.000 1.257 269 Y CB -0.572 37.721 38.460 -0.279 0.000 0.984 269 Y HN 0.242 nan 8.280 nan 0.000 0.550 270 L N 0.178 120.953 121.223 -0.747 0.000 2.221 270 L HA -0.024 4.320 4.340 0.007 0.000 0.202 270 L C 2.582 179.217 176.870 -0.392 0.000 1.074 270 L CA 1.320 55.716 54.840 -0.740 0.000 0.795 270 L CB -0.725 40.920 42.059 -0.690 0.000 0.960 270 L HN 0.348 nan 8.230 nan 0.000 0.458 271 T N -3.083 111.296 114.554 -0.291 0.000 2.985 271 T HA -0.003 4.351 4.350 0.007 0.000 0.266 271 T C 1.892 176.489 174.700 -0.171 0.000 1.076 271 T CA 0.780 62.765 62.100 -0.191 0.000 1.135 271 T CB -0.551 68.228 68.868 -0.148 0.000 0.890 271 T HN 0.318 nan 8.240 nan 0.000 0.480 272 G N 1.692 110.354 108.800 -0.230 0.000 2.434 272 G HA2 0.404 4.368 3.960 0.007 0.000 0.214 272 G HA3 0.404 4.368 3.960 0.007 0.000 0.214 272 G C 0.842 175.718 174.900 -0.041 0.000 1.202 272 G CA 0.330 45.372 45.100 -0.097 0.000 0.788 272 G HN 1.278 nan 8.290 nan 0.000 0.539 273 G N -2.283 106.444 108.800 -0.120 0.000 2.525 273 G HA2 0.040 4.004 3.960 0.007 0.000 0.685 273 G HA3 0.040 4.004 3.960 0.007 0.000 0.685 273 G C 0.092 174.957 174.900 -0.058 0.000 1.285 273 G CA -0.135 44.890 45.100 -0.126 0.000 0.849 273 G HN 0.111 nan 8.290 nan 0.000 0.653 274 F N 0.651 120.595 119.950 -0.011 0.000 2.171 274 F HA -0.023 4.513 4.527 0.014 0.000 0.300 274 F C 3.099 178.911 175.800 0.020 0.000 1.090 274 F CA 2.386 60.390 58.000 0.006 0.000 1.293 274 F CB -0.418 38.531 39.000 -0.084 0.000 1.013 274 F HN 0.556 nan 8.300 nan 0.000 0.486 275 T N -0.246 114.420 114.554 0.187 0.000 2.701 275 T HA -0.176 4.178 4.350 0.007 0.000 0.263 275 T C 2.331 177.064 174.700 0.055 0.000 1.040 275 T CA 1.362 63.523 62.100 0.100 0.000 1.147 275 T CB -0.756 68.152 68.868 0.068 0.000 0.865 275 T HN 0.275 nan 8.240 nan 0.000 0.426 276 A N 2.162 125.009 122.820 0.044 0.000 1.908 276 A HA -0.189 4.135 4.320 0.007 0.000 0.218 276 A C 2.276 179.820 177.584 -0.066 0.000 1.181 276 A CA 1.778 53.807 52.037 -0.014 0.000 0.627 276 A CB -0.862 18.145 19.000 0.011 0.000 0.818 276 A HN 0.545 nan 8.150 nan 0.000 0.445 277 N N -0.583 118.144 118.700 0.046 0.000 2.084 277 N HA -0.146 4.598 4.740 0.007 0.000 0.190 277 N C 1.670 177.184 175.510 0.006 0.000 1.030 277 N CA 2.099 55.165 53.050 0.027 0.000 0.849 277 N CB -0.230 38.391 38.487 0.223 0.000 1.012 277 N HN 0.449 nan 8.380 nan 0.000 0.423 278 T N 0.199 114.794 114.554 0.068 0.000 2.720 278 T HA -0.086 4.268 4.350 0.007 0.000 0.268 278 T C 2.136 176.837 174.700 0.002 0.000 1.037 278 T CA 1.326 63.455 62.100 0.049 0.000 1.144 278 T CB -0.398 68.514 68.868 0.073 0.000 0.864 278 T HN 0.195 nan 8.240 nan 0.000 0.444 279 S N 1.102 116.793 115.700 -0.016 0.000 2.365 279 S HA -0.086 4.388 4.470 0.007 0.000 0.225 279 S C 1.923 176.507 174.600 -0.027 0.000 1.039 279 S CA 0.966 59.150 58.200 -0.028 0.000 1.033 279 S CB -0.500 62.670 63.200 -0.050 0.000 0.887 279 S HN 0.264 nan 8.310 nan 0.000 0.447 280 L N 1.612 122.780 121.223 -0.091 0.000 2.027 280 L HA 0.067 4.411 4.340 0.007 0.000 0.206 280 L C 2.388 179.252 176.870 -0.010 0.000 1.074 280 L CA 1.820 56.605 54.840 -0.091 0.000 0.745 280 L CB -1.142 40.754 42.059 -0.272 0.000 0.898 280 L HN 0.244 nan 8.230 nan 0.000 0.433 281 A N -0.137 122.659 122.820 -0.039 0.000 1.892 281 A HA -0.254 4.071 4.320 0.007 0.000 0.218 281 A C 2.285 179.848 177.584 -0.036 0.000 1.188 281 A CA 2.412 54.423 52.037 -0.042 0.000 0.631 281 A CB -0.990 17.983 19.000 -0.045 0.000 0.822 281 A HN 0.513 nan 8.150 nan 0.000 0.447 282 I N -2.333 118.230 120.570 -0.011 0.000 2.315 282 I HA -0.242 3.932 4.170 0.007 0.000 0.248 282 I C 2.447 178.569 176.117 0.007 0.000 1.117 282 I CA 1.618 62.908 61.300 -0.016 0.000 1.404 282 I CB -0.365 37.631 38.000 -0.006 0.000 1.071 282 I HN 0.543 nan 8.210 nan 0.000 0.419 283 Y N 0.951 121.212 120.300 -0.066 0.000 2.224 283 Y HA -0.299 4.256 4.550 0.008 0.000 0.289 283 Y C 2.678 178.553 175.900 -0.041 0.000 1.146 283 Y CA 1.507 59.577 58.100 -0.050 0.000 1.182 283 Y CB -0.334 38.094 38.460 -0.054 0.000 0.983 283 Y HN 0.187 nan 8.280 nan 0.000 0.524 284 C N 0.013 119.338 119.300 0.041 0.000 2.446 284 C HA -0.110 4.354 4.460 0.007 0.000 0.277 284 C C 2.723 177.637 174.990 -0.127 0.000 1.275 284 C CA 1.268 60.275 59.018 -0.018 0.000 1.727 284 C CB -1.176 26.578 27.740 0.023 0.000 2.010 284 C HN 0.570 nan 8.230 nan 0.000 0.486 285 R N 1.990 122.372 120.500 -0.197 0.000 2.096 285 R HA -0.138 4.206 4.340 0.007 0.000 0.240 285 R C 1.395 177.602 176.300 -0.155 0.000 1.139 285 R CA 2.182 58.136 56.100 -0.242 0.000 0.952 285 R CB -0.929 29.256 30.300 -0.191 0.000 0.854 285 R HN 0.429 nan 8.270 nan 0.000 0.436 286 D N -0.501 119.789 120.400 -0.183 0.000 2.348 286 D HA -0.036 4.608 4.640 0.007 0.000 0.216 286 D C 0.398 176.557 176.300 -0.234 0.000 0.970 286 D CA 0.846 54.732 54.000 -0.189 0.000 0.889 286 D CB 0.022 40.703 40.800 -0.198 0.000 0.912 286 D HN 0.407 nan 8.370 nan 0.000 0.524 287 N N -0.923 117.606 118.700 -0.285 0.000 2.160 287 N HA 0.121 4.865 4.740 0.007 0.000 0.226 287 N C 0.739 176.207 175.510 -0.070 0.000 1.256 287 N CA 0.337 53.243 53.050 -0.240 0.000 0.890 287 N CB 1.982 40.188 38.487 -0.468 0.000 1.116 287 N HN 0.050 nan 8.380 nan 0.000 0.517 288 G N 1.884 110.702 108.800 0.031 0.000 2.221 288 G HA2 -0.263 3.701 3.960 0.007 0.000 0.265 288 G HA3 -0.263 3.701 3.960 0.007 0.000 0.265 288 G C -0.143 174.824 174.900 0.112 0.000 1.041 288 G CA 0.067 45.251 45.100 0.140 0.000 0.807 288 G HN 0.233 nan 8.290 nan 0.000 0.502 289 L N -0.131 121.194 121.223 0.170 0.000 2.312 289 L HA 0.521 4.865 4.340 0.007 0.000 0.281 289 L C 1.171 178.141 176.870 0.167 0.000 1.070 289 L CA -0.951 53.962 54.840 0.122 0.000 0.805 289 L CB 1.111 43.241 42.059 0.119 0.000 1.174 289 L HN 0.086 nan 8.230 nan 0.000 0.434 290 L N 3.856 125.096 121.223 0.028 0.000 2.397 290 L HA 0.226 4.570 4.340 0.007 0.000 0.271 290 L C -0.389 176.421 176.870 -0.100 0.000 1.148 290 L CA -0.374 54.460 54.840 -0.011 0.000 0.825 290 L CB 1.108 43.083 42.059 -0.140 0.000 1.117 290 L HN 0.373 nan 8.230 nan 0.000 0.456 291 L N 3.443 124.584 121.223 -0.137 0.000 2.294 291 L HA 0.329 4.673 4.340 0.007 0.000 0.283 291 L C -0.495 176.174 176.870 -0.336 0.000 1.015 291 L CA -0.250 54.481 54.840 -0.181 0.000 0.831 291 L CB 0.868 42.865 42.059 -0.103 0.000 1.217 291 L HN 0.427 nan 8.230 nan 0.000 0.420 292 H N 5.470 124.220 119.070 -0.533 0.000 2.604 292 H HA 0.500 5.058 4.556 0.003 0.000 0.306 292 H C -0.748 174.431 175.328 -0.248 0.000 1.075 292 H CA -0.476 55.203 56.048 -0.615 0.000 1.357 292 H CB 0.589 29.651 29.762 -1.167 0.000 1.426 292 H HN 0.477 nan 8.280 nan 0.000 0.470 293 I N 5.836 126.046 120.570 -0.600 0.000 2.321 293 I HA 0.108 4.282 4.170 0.007 0.000 0.291 293 I C 0.260 176.176 176.117 -0.335 0.000 0.998 293 I CA -0.371 60.709 61.300 -0.367 0.000 1.227 293 I CB 0.681 38.450 38.000 -0.385 0.000 1.368 293 I HN 0.719 nan 8.210 nan 0.000 0.466 294 H N 7.567 126.505 119.070 -0.220 0.000 2.467 294 H HA 0.307 4.868 4.556 0.008 0.000 0.326 294 H C 0.461 175.716 175.328 -0.121 0.000 1.094 294 H CA -0.468 55.420 56.048 -0.266 0.000 1.253 294 H CB 1.381 31.024 29.762 -0.199 0.000 1.439 294 H HN 0.594 nan 8.280 nan 0.000 0.479 295 R N 3.224 123.538 120.500 -0.311 0.000 2.449 295 R HA 0.373 4.717 4.340 0.007 0.000 0.262 295 R C 0.189 176.532 176.300 0.071 0.000 1.006 295 R CA -0.308 55.800 56.100 0.013 0.000 1.104 295 R CB -0.101 30.148 30.300 -0.086 0.000 1.206 295 R HN 0.395 nan 8.270 nan 0.000 0.538 296 A N 1.699 124.695 122.820 0.294 0.000 2.600 296 A HA -0.037 4.287 4.320 0.007 0.000 0.244 296 A C 0.962 178.575 177.584 0.047 0.000 1.016 296 A CA 1.159 53.320 52.037 0.207 0.000 0.778 296 A CB -0.291 18.758 19.000 0.081 0.000 0.920 296 A HN 0.862 nan 8.150 nan 0.000 0.513 297 M N 0.419 120.042 119.600 0.037 0.000 3.035 297 M HA -0.295 4.189 4.480 0.007 0.000 0.218 297 M C 1.064 177.343 176.300 -0.034 0.000 0.567 297 M CA 1.834 57.114 55.300 -0.034 0.000 0.833 297 M CB -2.050 30.504 32.600 -0.077 0.000 2.966 297 M HN 1.280 nan 8.290 nan 0.000 0.300 298 H N -0.876 118.149 119.070 -0.074 0.000 2.387 298 H HA 0.160 4.718 4.556 0.003 0.000 0.299 298 H C 1.716 177.024 175.328 -0.034 0.000 1.099 298 H CA 2.001 58.029 56.048 -0.033 0.000 1.315 298 H CB -0.474 29.305 29.762 0.028 0.000 1.380 298 H HN 0.496 nan 8.280 nan 0.000 0.513 299 A N 1.167 123.540 122.820 -0.746 0.000 2.119 299 A HA 0.004 4.329 4.320 0.007 0.000 0.217 299 A C 2.473 179.913 177.584 -0.240 0.000 1.153 299 A CA 0.996 52.682 52.037 -0.586 0.000 0.692 299 A CB -0.642 18.000 19.000 -0.596 0.000 0.799 299 A HN 0.360 nan 8.150 nan 0.000 0.458 300 V N -0.388 119.428 119.914 -0.164 0.000 2.490 300 V HA -0.234 3.891 4.120 0.007 0.000 0.250 300 V C 2.113 178.179 176.094 -0.048 0.000 1.061 300 V CA 2.125 64.376 62.300 -0.082 0.000 1.064 300 V CB -0.529 31.257 31.823 -0.062 0.000 0.670 300 V HN 0.615 nan 8.190 nan 0.000 0.461 301 I N 0.220 120.759 120.570 -0.052 0.000 3.790 301 I HA 0.037 4.211 4.170 0.007 0.000 0.305 301 I C 1.593 177.707 176.117 -0.005 0.000 1.253 301 I CA 0.763 62.049 61.300 -0.023 0.000 1.355 301 I CB 0.130 38.123 38.000 -0.011 0.000 1.137 301 I HN 0.425 nan 8.210 nan 0.000 0.435 302 D N -0.432 119.959 120.400 -0.014 0.000 2.469 302 D HA -0.024 4.620 4.640 0.007 0.000 0.213 302 D C 1.865 178.156 176.300 -0.015 0.000 1.135 302 D CA -0.005 53.999 54.000 0.007 0.000 0.834 302 D CB 0.011 40.851 40.800 0.066 0.000 1.009 302 D HN -0.086 nan 8.370 nan 0.000 0.507 303 R N 0.379 120.856 120.500 -0.038 0.000 2.066 303 R HA 0.024 4.368 4.340 0.007 0.000 0.232 303 R C 0.531 176.849 176.300 0.029 0.000 1.131 303 R CA 1.264 57.346 56.100 -0.030 0.000 0.955 303 R CB -0.298 29.963 30.300 -0.064 0.000 0.851 303 R HN 0.044 nan 8.270 nan 0.000 0.432 304 Q N 0.338 120.170 119.800 0.053 0.000 2.299 304 Q HA 0.079 4.423 4.340 0.007 0.000 0.246 304 Q C 0.458 176.528 176.000 0.116 0.000 0.935 304 Q CA 0.094 55.947 55.803 0.083 0.000 0.887 304 Q CB 1.219 30.015 28.738 0.096 0.000 1.223 304 Q HN 0.253 nan 8.270 nan 0.000 0.439 305 R N 1.987 122.556 120.500 0.115 0.000 2.153 305 R HA -0.090 4.254 4.340 0.007 0.000 0.218 305 R C 1.337 177.715 176.300 0.130 0.000 1.072 305 R CA 1.218 57.396 56.100 0.130 0.000 0.990 305 R CB 0.269 30.635 30.300 0.109 0.000 0.889 305 R HN 0.664 nan 8.270 nan 0.000 0.452 306 N N -0.866 117.913 118.700 0.131 0.000 2.300 306 N HA -0.139 4.605 4.740 0.007 0.000 0.179 306 N C -0.239 175.402 175.510 0.218 0.000 1.016 306 N CA 1.015 54.151 53.050 0.143 0.000 0.876 306 N CB -0.030 38.527 38.487 0.117 0.000 0.979 306 N HN 0.246 nan 8.380 nan 0.000 0.432 307 H N -1.129 118.010 119.070 0.115 0.000 2.966 307 H HA 0.582 5.141 4.556 0.005 0.000 0.347 307 H C 0.029 175.472 175.328 0.192 0.000 1.048 307 H CA 0.405 56.551 56.048 0.165 0.000 1.295 307 H CB 1.383 31.229 29.762 0.140 0.000 1.744 307 H HN 0.417 nan 8.280 nan 0.000 0.513 308 G N 2.754 111.482 108.800 -0.120 0.000 2.260 308 G HA2 0.028 3.992 3.960 0.007 0.000 0.250 308 G HA3 0.028 3.992 3.960 0.007 0.000 0.250 308 G C -1.576 173.347 174.900 0.038 0.000 1.340 308 G CA -0.359 44.691 45.100 -0.083 0.000 1.056 308 G HN 0.614 nan 8.290 nan 0.000 0.471 309 I N 1.126 121.684 120.570 -0.019 0.000 2.465 309 I HA 0.361 4.535 4.170 0.007 0.000 0.291 309 I C 0.352 176.521 176.117 0.087 0.000 1.014 309 I CA -0.916 60.388 61.300 0.007 0.000 1.093 309 I CB 1.939 39.885 38.000 -0.089 0.000 1.267 309 I HN 0.645 nan 8.210 nan 0.000 0.431 310 H N 4.620 123.714 119.070 0.040 0.000 2.690 310 H HA 0.030 4.592 4.556 0.011 0.000 0.365 310 H C 0.366 175.774 175.328 0.133 0.000 1.142 310 H CA 0.376 56.489 56.048 0.109 0.000 1.417 310 H CB 1.152 30.979 29.762 0.109 0.000 1.446 310 H HN 0.655 nan 8.280 nan 0.000 0.599 311 F N 4.600 124.284 119.950 -0.442 0.000 2.250 311 F HA -0.199 4.334 4.527 0.010 0.000 0.301 311 F C 2.616 178.335 175.800 -0.135 0.000 1.077 311 F CA 1.650 59.487 58.000 -0.271 0.000 1.348 311 F CB -0.092 38.631 39.000 -0.463 0.000 1.040 311 F HN 0.666 nan 8.300 nan 0.000 0.509 312 R N -0.430 120.148 120.500 0.130 0.000 2.120 312 R HA -0.113 4.231 4.340 0.007 0.000 0.234 312 R C 1.768 178.047 176.300 -0.034 0.000 1.123 312 R CA 1.897 58.043 56.100 0.078 0.000 0.975 312 R CB -1.393 29.161 30.300 0.423 0.000 0.866 312 R HN 0.295 nan 8.270 nan 0.000 0.446 313 V N 1.924 121.856 119.914 0.031 0.000 2.379 313 V HA -0.133 3.991 4.120 0.007 0.000 0.245 313 V C 2.421 178.554 176.094 0.064 0.000 1.044 313 V CA 1.367 63.691 62.300 0.040 0.000 1.036 313 V CB -0.367 31.467 31.823 0.018 0.000 0.664 313 V HN 0.273 nan 8.190 nan 0.000 0.453 314 L N 0.160 121.371 121.223 -0.019 0.000 2.265 314 L HA -0.121 4.224 4.340 0.007 0.000 0.215 314 L C 2.570 179.329 176.870 -0.184 0.000 1.117 314 L CA 1.276 56.143 54.840 0.044 0.000 0.782 314 L CB -0.726 41.359 42.059 0.043 0.000 0.914 314 L HN 0.371 nan 8.230 nan 0.000 0.441 315 A N 0.130 122.605 122.820 -0.576 0.000 1.878 315 A HA -0.104 4.220 4.320 0.007 0.000 0.213 315 A C 2.339 179.814 177.584 -0.181 0.000 1.192 315 A CA 0.848 52.564 52.037 -0.536 0.000 0.619 315 A CB -0.151 18.426 19.000 -0.706 0.000 0.837 315 A HN 0.223 nan 8.150 nan 0.000 0.446 316 K N 0.079 120.469 120.400 -0.016 0.000 2.032 316 K HA -0.135 4.189 4.320 0.007 0.000 0.209 316 K C 2.308 178.961 176.600 0.089 0.000 1.048 316 K CA 1.258 57.667 56.287 0.204 0.000 0.927 316 K CB -0.395 32.263 32.500 0.264 0.000 0.712 316 K HN 0.417 nan 8.250 nan 0.000 0.441 317 A N 2.029 124.887 122.820 0.064 0.000 1.917 317 A HA -0.181 4.144 4.320 0.007 0.000 0.219 317 A C 2.071 179.690 177.584 0.059 0.000 1.182 317 A CA 1.271 53.307 52.037 -0.001 0.000 0.633 317 A CB -0.614 18.383 19.000 -0.005 0.000 0.819 317 A HN 0.281 nan 8.150 nan 0.000 0.448 318 L N -0.530 120.728 121.223 0.058 0.000 2.156 318 L HA -0.080 4.264 4.340 0.007 0.000 0.208 318 L C 2.405 179.160 176.870 -0.191 0.000 1.095 318 L CA 2.135 56.899 54.840 -0.127 0.000 0.770 318 L CB -0.847 40.842 42.059 -0.617 0.000 0.914 318 L HN 0.554 nan 8.230 nan 0.000 0.439 319 R N -0.440 119.926 120.500 -0.223 0.000 2.081 319 R HA -0.184 4.160 4.340 0.007 0.000 0.235 319 R C 2.307 178.462 176.300 -0.242 0.000 1.131 319 R CA 1.845 57.756 56.100 -0.314 0.000 0.960 319 R CB -0.115 29.843 30.300 -0.570 0.000 0.856 319 R HN 0.343 nan 8.270 nan 0.000 0.436 320 M N -0.856 118.622 119.600 -0.202 0.000 2.123 320 M HA -0.129 4.355 4.480 0.007 0.000 0.263 320 M C 2.505 178.786 176.300 -0.033 0.000 1.069 320 M CA 1.741 56.876 55.300 -0.276 0.000 1.133 320 M CB -0.238 31.941 32.600 -0.701 0.000 1.356 320 M HN 0.158 nan 8.290 nan 0.000 0.415 321 S N -0.353 115.359 115.700 0.021 0.000 2.359 321 S HA 0.013 4.487 4.470 0.007 0.000 0.224 321 S C 0.828 175.461 174.600 0.056 0.000 1.035 321 S CA 1.444 59.724 58.200 0.134 0.000 1.018 321 S CB -0.376 62.982 63.200 0.262 0.000 0.876 321 S HN 0.671 nan 8.310 nan 0.000 0.448 322 G N -1.580 107.201 108.800 -0.032 0.000 2.873 322 G HA2 0.435 4.399 3.960 0.007 0.000 0.507 322 G HA3 0.435 4.399 3.960 0.007 0.000 0.507 322 G C -0.369 174.455 174.900 -0.126 0.000 1.440 322 G CA -0.415 44.638 45.100 -0.079 0.000 1.016 322 G HN 1.021 nan 8.290 nan 0.000 0.615 323 G N 0.584 109.289 108.800 -0.159 0.000 2.655 323 G HA2 0.596 4.561 3.960 0.007 0.000 0.296 323 G HA3 0.596 4.561 3.960 0.007 0.000 0.296 323 G C -0.188 174.623 174.900 -0.147 0.000 1.485 323 G CA 0.146 45.138 45.100 -0.180 0.000 0.869 323 G HN 0.325 nan 8.290 nan 0.000 0.540 324 D N -0.366 119.959 120.400 -0.126 0.000 2.262 324 D HA 0.085 4.729 4.640 0.007 0.000 0.212 324 D C 0.350 176.720 176.300 0.117 0.000 0.964 324 D CA 1.053 55.035 54.000 -0.029 0.000 0.875 324 D CB 0.281 41.054 40.800 -0.044 0.000 0.996 324 D HN 0.556 nan 8.370 nan 0.000 0.497 325 H N -0.551 118.387 119.070 -0.221 0.000 2.572 325 H HA 0.521 5.080 4.556 0.005 0.000 0.359 325 H C -1.058 174.061 175.328 -0.349 0.000 1.134 325 H CA -1.028 54.866 56.048 -0.257 0.000 1.187 325 H CB 2.683 32.296 29.762 -0.249 0.000 1.597 325 H HN -0.106 nan 8.280 nan 0.000 0.524 326 L N 2.526 123.654 121.223 -0.158 0.000 2.436 326 L HA 0.215 4.559 4.340 0.007 0.000 0.268 326 L C -0.618 176.195 176.870 -0.095 0.000 0.974 326 L CA -0.444 54.292 54.840 -0.172 0.000 0.826 326 L CB 1.413 43.377 42.059 -0.157 0.000 1.291 326 L HN 0.706 nan 8.230 nan 0.000 0.406 327 H N 2.938 121.856 119.070 -0.254 0.000 3.070 327 H HA 0.072 4.637 4.556 0.015 0.000 0.313 327 H C 0.475 175.685 175.328 -0.196 0.000 0.997 327 H CA 0.923 56.824 56.048 -0.245 0.000 1.438 327 H CB 0.883 30.421 29.762 -0.374 0.000 1.455 327 H HN 0.800 nan 8.280 nan 0.000 0.575 328 S N 2.124 117.788 115.700 -0.060 0.000 2.512 328 S HA 0.270 4.744 4.470 0.007 0.000 0.216 328 S C 1.085 175.760 174.600 0.126 0.000 1.006 328 S CA 0.090 58.379 58.200 0.148 0.000 0.915 328 S CB 1.008 64.392 63.200 0.306 0.000 0.824 328 S HN 1.061 nan 8.310 nan 0.000 0.497 329 G N 1.067 109.844 108.800 -0.038 0.000 2.756 329 G HA2 -0.101 3.863 3.960 0.007 0.000 0.678 329 G HA3 -0.101 3.863 3.960 0.007 0.000 0.678 329 G C 0.287 175.238 174.900 0.085 0.000 1.349 329 G CA 0.102 45.202 45.100 -0.000 0.000 0.847 329 G HN 0.900 nan 8.290 nan 0.000 0.548 330 T N -3.203 111.378 114.554 0.044 0.000 2.969 330 T HA 0.453 4.807 4.350 0.007 0.000 0.250 330 T C 1.857 176.606 174.700 0.081 0.000 1.021 330 T CA 1.399 63.534 62.100 0.059 0.000 1.003 330 T CB 0.448 69.246 68.868 -0.116 0.000 1.040 330 T HN 2.256 nan 8.240 nan 0.000 0.492 331 V N 0.806 120.745 119.914 0.042 0.000 0.516 331 V HA -0.343 3.781 4.120 0.007 0.000 0.092 331 V C 2.154 178.262 176.094 0.022 0.000 2.243 331 V CA 2.033 64.347 62.300 0.025 0.000 3.573 331 V CB -1.919 29.901 31.823 -0.006 0.000 0.862 331 V HN 0.661 nan 8.190 nan 0.000 0.902 332 V N -1.065 118.849 119.914 0.000 0.000 3.235 332 V HA 0.581 4.705 4.120 0.007 0.000 0.259 332 V C 1.369 177.414 176.094 -0.083 0.000 1.133 332 V CA 1.637 63.949 62.300 0.021 0.000 1.128 332 V CB -0.265 31.612 31.823 0.090 0.000 0.757 332 V HN 0.955 nan 8.190 nan 0.000 0.469 333 G N 1.295 109.947 108.800 -0.248 0.000 2.531 333 G HA2 0.239 4.203 3.960 0.007 0.000 0.253 333 G HA3 0.239 4.203 3.960 0.007 0.000 0.253 333 G C 0.759 175.262 174.900 -0.661 0.000 1.439 333 G CA 0.040 44.855 45.100 -0.475 0.000 1.056 333 G HN 0.531 nan 8.290 nan 0.000 0.555 334 K N -1.197 118.628 120.400 -0.959 0.000 2.486 334 K HA 0.157 4.481 4.320 0.007 0.000 0.194 334 K C -0.005 176.398 176.600 -0.329 0.000 1.033 334 K CA 0.378 56.101 56.287 -0.940 0.000 1.004 334 K CB -0.230 31.804 32.500 -0.776 0.000 0.798 334 K HN 0.138 nan 8.250 nan 0.000 0.495 335 L N 2.308 123.396 121.223 -0.225 0.000 2.342 335 L HA 0.249 4.593 4.340 0.007 0.000 0.271 335 L C -0.430 176.408 176.870 -0.053 0.000 1.008 335 L CA -1.197 53.578 54.840 -0.108 0.000 0.818 335 L CB 1.875 43.884 42.059 -0.082 0.000 1.296 335 L HN 0.136 nan 8.230 nan 0.000 0.427 336 E N 0.993 121.177 120.200 -0.026 0.000 2.418 336 E HA 0.499 4.853 4.350 0.007 0.000 0.261 336 E C -0.045 176.577 176.600 0.036 0.000 1.070 336 E CA 0.014 56.421 56.400 0.012 0.000 0.931 336 E CB 0.818 30.520 29.700 0.004 0.000 0.954 336 E HN 0.724 nan 8.360 nan 0.000 0.439 337 G N 2.258 111.095 108.800 0.062 0.000 1.930 337 G HA2 0.083 4.047 3.960 0.007 0.000 0.286 337 G HA3 0.083 4.047 3.960 0.007 0.000 0.286 337 G C -1.275 173.668 174.900 0.072 0.000 2.113 337 G CA -0.803 44.351 45.100 0.089 0.000 0.875 337 G HN 0.558 nan 8.290 nan 0.000 0.543 338 E N 2.296 122.548 120.200 0.086 0.000 2.373 338 E HA 0.168 4.522 4.350 0.007 0.000 0.267 338 E C 1.339 177.941 176.600 0.005 0.000 1.032 338 E CA -0.615 55.820 56.400 0.058 0.000 0.889 338 E CB 1.067 30.816 29.700 0.082 0.000 0.984 338 E HN 0.576 nan 8.360 nan 0.000 0.425 339 R N 3.247 123.735 120.500 -0.020 0.000 2.081 339 R HA -0.140 4.204 4.340 0.007 0.000 0.235 339 R C 1.366 177.601 176.300 -0.108 0.000 1.131 339 R CA 1.291 57.345 56.100 -0.076 0.000 0.960 339 R CB 0.155 30.419 30.300 -0.060 0.000 0.856 339 R HN 0.488 nan 8.270 nan 0.000 0.436 340 E N 0.116 120.277 120.200 -0.066 0.000 2.072 340 E HA -0.101 4.253 4.350 0.007 0.000 0.190 340 E C 2.061 178.609 176.600 -0.086 0.000 0.982 340 E CA 0.793 57.151 56.400 -0.070 0.000 0.803 340 E CB -0.272 29.405 29.700 -0.038 0.000 0.755 340 E HN 0.155 nan 8.360 nan 0.000 0.453 341 V N 1.327 121.211 119.914 -0.049 0.000 2.407 341 V HA -0.224 3.900 4.120 0.007 0.000 0.248 341 V C 2.250 178.173 176.094 -0.285 0.000 1.055 341 V CA 2.047 64.341 62.300 -0.009 0.000 1.049 341 V CB -0.513 31.419 31.823 0.181 0.000 0.662 341 V HN 0.300 nan 8.190 nan 0.000 0.455 342 T N 0.158 114.432 114.554 -0.466 0.000 2.708 342 T HA -0.153 4.202 4.350 0.007 0.000 0.266 342 T C 1.849 176.122 174.700 -0.713 0.000 1.037 342 T CA 1.587 63.095 62.100 -0.986 0.000 1.146 342 T CB -0.291 68.297 68.868 -0.467 0.000 0.865 342 T HN 0.301 nan 8.240 nan 0.000 0.435 343 L N 0.644 121.643 121.223 -0.372 0.000 2.127 343 L HA -0.048 4.296 4.340 0.007 0.000 0.211 343 L C 2.831 179.615 176.870 -0.143 0.000 1.089 343 L CA 1.313 56.013 54.840 -0.233 0.000 0.757 343 L CB -0.736 41.221 42.059 -0.170 0.000 0.899 343 L HN 0.359 nan 8.230 nan 0.000 0.434 344 G N 0.380 109.097 108.800 -0.139 0.000 2.414 344 G HA2 -0.296 3.669 3.960 0.007 0.000 0.215 344 G HA3 -0.296 3.669 3.960 0.007 0.000 0.215 344 G C 1.321 176.287 174.900 0.110 0.000 1.188 344 G CA 0.875 45.971 45.100 -0.006 0.000 0.783 344 G HN 0.458 nan 8.290 nan 0.000 0.537 345 F N 1.146 121.201 119.950 0.175 0.000 2.325 345 F HA 0.138 4.670 4.527 0.007 0.000 0.299 345 F C 2.241 178.146 175.800 0.175 0.000 1.090 345 F CA 0.203 58.323 58.000 0.200 0.000 1.392 345 F CB -1.088 38.077 39.000 0.274 0.000 1.053 345 F HN -0.003 nan 8.300 nan 0.000 0.521 346 V N 1.440 121.528 119.914 0.291 0.000 2.332 346 V HA -0.294 3.830 4.120 0.007 0.000 0.248 346 V C 2.188 178.390 176.094 0.181 0.000 1.055 346 V CA 2.386 64.844 62.300 0.263 0.000 1.038 346 V CB -0.783 31.158 31.823 0.196 0.000 0.651 346 V HN 0.261 nan 8.190 nan 0.000 0.450 347 D N -0.118 120.367 120.400 0.141 0.000 2.144 347 D HA -0.104 4.540 4.640 0.007 0.000 0.199 347 D C 2.121 178.531 176.300 0.184 0.000 0.984 347 D CA 1.061 55.142 54.000 0.136 0.000 0.834 347 D CB -0.238 40.629 40.800 0.111 0.000 0.955 347 D HN 0.339 nan 8.370 nan 0.000 0.465 348 L N -0.107 121.263 121.223 0.245 0.000 2.131 348 L HA -0.133 4.211 4.340 0.007 0.000 0.210 348 L C 2.476 179.462 176.870 0.192 0.000 1.092 348 L CA 0.793 55.842 54.840 0.348 0.000 0.759 348 L CB -0.240 42.040 42.059 0.368 0.000 0.903 348 L HN 0.057 nan 8.230 nan 0.000 0.435 349 M N -1.366 118.291 119.600 0.095 0.000 2.200 349 M HA -0.143 4.341 4.480 0.007 0.000 0.265 349 M C 2.280 178.484 176.300 -0.161 0.000 1.066 349 M CA 1.658 56.913 55.300 -0.075 0.000 1.127 349 M CB -0.132 32.486 32.600 0.031 0.000 1.379 349 M HN 0.127 nan 8.290 nan 0.000 0.420 350 R N -0.578 119.896 120.500 -0.043 0.000 2.175 350 R HA 0.092 4.436 4.340 0.007 0.000 0.202 350 R C -0.099 176.187 176.300 -0.024 0.000 1.018 350 R CA 0.336 56.414 56.100 -0.036 0.000 1.029 350 R CB 0.300 30.619 30.300 0.031 0.000 0.959 350 R HN 0.264 nan 8.270 nan 0.000 0.480 351 D N 0.006 120.431 120.400 0.042 0.000 2.340 351 D HA 0.024 4.669 4.640 0.007 0.000 0.251 351 D C 0.217 176.631 176.300 0.190 0.000 1.080 351 D CA -0.156 53.914 54.000 0.118 0.000 0.971 351 D CB 1.365 42.262 40.800 0.161 0.000 1.137 351 D HN -0.129 nan 8.370 nan 0.000 0.475 352 D N -0.949 119.584 120.400 0.223 0.000 2.213 352 D HA -0.076 4.568 4.640 0.007 0.000 0.205 352 D C -0.623 175.921 176.300 0.408 0.000 0.961 352 D CA 0.675 54.853 54.000 0.298 0.000 0.853 352 D CB 0.276 41.209 40.800 0.222 0.000 0.967 352 D HN 0.313 nan 8.370 nan 0.000 0.496 353 Y N -0.318 120.102 120.300 0.200 0.000 2.396 353 Y HA 0.460 5.014 4.550 0.008 0.000 0.332 353 Y C -1.585 174.394 175.900 0.131 0.000 1.034 353 Y CA -0.941 57.243 58.100 0.140 0.000 1.057 353 Y CB 1.768 40.280 38.460 0.087 0.000 1.220 353 Y HN -0.352 nan 8.280 nan 0.000 0.440 354 V N 6.058 125.933 119.914 -0.065 0.000 2.419 354 V HA 0.277 4.402 4.120 0.007 0.000 0.287 354 V C -0.553 175.508 176.094 -0.055 0.000 1.017 354 V CA -0.986 61.335 62.300 0.036 0.000 0.844 354 V CB 1.367 33.250 31.823 0.100 0.000 1.011 354 V HN 0.676 nan 8.190 nan 0.000 0.429 355 E N 2.941 123.184 120.200 0.073 0.000 2.373 355 E HA 0.096 4.450 4.350 0.007 0.000 0.267 355 E C 0.164 176.786 176.600 0.037 0.000 1.032 355 E CA -0.374 56.074 56.400 0.078 0.000 0.889 355 E CB 1.051 30.832 29.700 0.134 0.000 0.984 355 E HN 0.612 nan 8.360 nan 0.000 0.425 356 K N 2.342 122.759 120.400 0.028 0.000 2.543 356 K HA -0.171 4.153 4.320 0.007 0.000 0.279 356 K C -0.528 176.064 176.600 -0.014 0.000 1.001 356 K CA 0.785 57.077 56.287 0.007 0.000 1.088 356 K CB 0.296 32.799 32.500 0.005 0.000 0.863 356 K HN 0.316 nan 8.250 nan 0.000 0.488 357 D N 3.792 124.163 120.400 -0.048 0.000 2.362 357 D HA 0.155 4.799 4.640 0.007 0.000 0.232 357 D C 0.168 176.394 176.300 -0.123 0.000 1.329 357 D CA -0.509 53.454 54.000 -0.062 0.000 0.944 357 D CB 0.510 41.295 40.800 -0.025 0.000 1.471 357 D HN 0.530 nan 8.370 nan 0.000 0.533 358 R N 0.804 121.196 120.500 -0.179 0.000 2.159 358 R HA -0.096 4.248 4.340 0.007 0.000 0.237 358 R C 1.863 178.042 176.300 -0.201 0.000 1.131 358 R CA 1.306 57.237 56.100 -0.282 0.000 0.982 358 R CB -0.707 29.426 30.300 -0.278 0.000 0.868 358 R HN 0.511 nan 8.270 nan 0.000 0.453 359 S N 0.144 115.771 115.700 -0.121 0.000 2.474 359 S HA -0.072 4.403 4.470 0.007 0.000 0.235 359 S C 1.680 176.238 174.600 -0.069 0.000 0.997 359 S CA 0.752 58.903 58.200 -0.082 0.000 0.949 359 S CB 0.022 63.188 63.200 -0.056 0.000 0.766 359 S HN 0.272 nan 8.310 nan 0.000 0.517 360 R N -0.332 120.123 120.500 -0.075 0.000 2.397 360 R HA 0.316 4.661 4.340 0.007 0.000 0.241 360 R C 1.358 177.637 176.300 -0.036 0.000 0.914 360 R CA 0.440 56.512 56.100 -0.046 0.000 1.071 360 R CB 0.418 30.700 30.300 -0.030 0.000 1.116 360 R HN 0.536 nan 8.270 nan 0.000 0.524 361 G N 1.369 110.107 108.800 -0.102 0.000 2.157 361 G HA2 -0.260 3.704 3.960 0.007 0.000 0.248 361 G HA3 -0.260 3.704 3.960 0.007 0.000 0.248 361 G C 0.128 175.020 174.900 -0.014 0.000 0.979 361 G CA -0.273 44.772 45.100 -0.091 0.000 0.650 361 G HN 0.228 nan 8.290 nan 0.000 0.529 362 I N 1.306 121.841 120.570 -0.058 0.000 2.281 362 I HA 0.314 4.488 4.170 0.007 0.000 0.293 362 I C 1.186 177.268 176.117 -0.058 0.000 1.085 362 I CA -0.800 60.526 61.300 0.042 0.000 1.257 362 I CB 0.384 38.411 38.000 0.045 0.000 1.430 362 I HN 0.089 nan 8.210 nan 0.000 0.489 363 Y N 5.349 125.546 120.300 -0.172 0.000 2.544 363 Y HA 0.195 4.749 4.550 0.007 0.000 0.286 363 Y C 0.096 175.620 175.900 -0.627 0.000 1.141 363 Y CA 0.235 58.075 58.100 -0.433 0.000 1.299 363 Y CB -0.076 37.975 38.460 -0.682 0.000 1.030 363 Y HN 0.302 nan 8.280 nan 0.000 0.543 364 F N -1.941 118.108 119.950 0.164 0.000 2.601 364 F HA 0.354 4.885 4.527 0.006 0.000 0.309 364 F C 0.051 175.841 175.800 -0.018 0.000 1.089 364 F CA -1.691 56.356 58.000 0.079 0.000 0.940 364 F CB 1.092 40.124 39.000 0.054 0.000 1.273 364 F HN -0.494 nan 8.300 nan 0.000 0.450 365 T N 1.924 116.566 114.554 0.148 0.000 2.799 365 T HA 0.191 4.545 4.350 0.007 0.000 0.296 365 T C -0.348 174.241 174.700 -0.186 0.000 0.947 365 T CA -0.018 62.050 62.100 -0.053 0.000 1.141 365 T CB 0.384 69.218 68.868 -0.057 0.000 0.891 365 T HN 0.394 nan 8.240 nan 0.000 0.533 366 Q N 3.215 122.825 119.800 -0.315 0.000 2.347 366 Q HA 0.304 4.649 4.340 0.007 0.000 0.262 366 Q C -1.167 174.434 176.000 -0.664 0.000 0.980 366 Q CA -0.653 54.856 55.803 -0.490 0.000 0.867 366 Q CB 0.971 29.428 28.738 -0.469 0.000 1.242 366 Q HN 0.510 nan 8.270 nan 0.000 0.453 367 D N 4.015 124.055 120.400 -0.599 0.000 2.392 367 D HA 0.248 4.892 4.640 0.007 0.000 0.228 367 D C -1.127 175.026 176.300 -0.245 0.000 1.074 367 D CA -0.249 53.534 54.000 -0.361 0.000 0.838 367 D CB 0.327 41.052 40.800 -0.125 0.000 1.067 367 D HN 0.451 nan 8.370 nan 0.000 0.511 371 M N 4.175 123.842 119.600 0.112 0.000 2.290 371 M HA 0.133 4.617 4.480 0.007 0.000 0.356 371 M C -2.583 173.693 176.300 -0.040 0.000 1.448 371 M CA -0.637 54.688 55.300 0.042 0.000 0.993 371 M CB 0.186 32.830 32.600 0.073 0.000 1.934 371 M HN -0.132 nan 8.290 nan 0.000 0.461 372 P HA 0.095 nan 4.420 nan 0.000 0.269 372 P C -0.431 176.778 177.300 -0.152 0.000 1.211 372 P CA -0.047 63.013 63.100 -0.067 0.000 0.781 372 P CB 0.353 32.025 31.700 -0.047 0.000 0.877 373 G N 0.429 109.153 108.800 -0.126 0.000 2.476 373 G HA2 0.466 4.430 3.960 0.007 0.000 0.286 373 G HA3 0.466 4.430 3.960 0.007 0.000 0.286 373 G C -0.800 174.016 174.900 -0.140 0.000 1.177 373 G CA -0.435 44.558 45.100 -0.178 0.000 0.870 373 G HN 0.351 nan 8.290 nan 0.000 0.528 374 V N 1.870 121.682 119.914 -0.169 0.000 2.532 374 V HA 0.390 4.514 4.120 0.007 0.000 0.295 374 V C 0.395 176.442 176.094 -0.079 0.000 1.041 374 V CA -0.663 61.563 62.300 -0.124 0.000 0.926 374 V CB 1.646 33.365 31.823 -0.172 0.000 0.992 374 V HN 0.821 nan 8.190 nan 0.000 0.457 375 M N 7.909 127.474 119.600 -0.059 0.000 2.162 375 M HA 0.387 4.871 4.480 0.007 0.000 0.356 375 M C -2.389 173.820 176.300 -0.151 0.000 1.303 375 M CA -1.524 53.711 55.300 -0.108 0.000 1.116 375 M CB 1.331 33.821 32.600 -0.184 0.000 1.632 375 M HN 0.383 nan 8.290 nan 0.000 0.469 376 P HA 0.092 nan 4.420 nan 0.000 0.271 376 P C -1.272 175.839 177.300 -0.316 0.000 1.216 376 P CA -0.196 62.820 63.100 -0.139 0.000 0.771 376 P CB 0.620 32.303 31.700 -0.029 0.000 0.864 377 V N 3.079 122.782 119.914 -0.353 0.000 2.378 377 V HA 0.520 4.644 4.120 0.007 0.000 0.288 377 V C 0.431 176.203 176.094 -0.537 0.000 1.016 377 V CA -0.782 61.233 62.300 -0.475 0.000 0.840 377 V CB 1.280 32.785 31.823 -0.530 0.000 0.994 377 V HN 0.674 nan 8.190 nan 0.000 0.431 378 A N 3.889 126.359 122.820 -0.583 0.000 2.249 378 A HA 0.824 5.148 4.320 0.007 0.000 0.314 378 A C -0.021 177.314 177.584 -0.416 0.000 1.290 378 A CA -0.273 51.462 52.037 -0.503 0.000 0.893 378 A CB 1.063 19.661 19.000 -0.671 0.000 1.165 378 A HN 0.819 nan 8.150 nan 0.000 0.530 379 S N 1.676 117.191 115.700 -0.307 0.000 2.541 379 S HA 0.782 5.256 4.470 0.007 0.000 0.271 379 S C -0.466 174.022 174.600 -0.187 0.000 1.133 379 S CA 0.379 58.426 58.200 -0.256 0.000 0.876 379 S CB 1.455 64.584 63.200 -0.119 0.000 1.105 379 S HN 2.575 nan 8.310 nan 0.000 0.470 380 G N 1.584 110.257 108.800 -0.212 0.000 2.992 380 G HA2 0.437 4.401 3.960 0.007 0.000 0.677 380 G HA3 0.437 4.401 3.960 0.007 0.000 0.677 380 G C 0.798 175.524 174.900 -0.289 0.000 1.191 380 G CA 0.187 45.175 45.100 -0.186 0.000 1.178 380 G HN 2.125 nan 8.290 nan 0.000 0.506 381 G N 0.407 109.060 108.800 -0.245 0.000 2.295 381 G HA2 0.051 4.015 3.960 0.007 0.000 0.287 381 G HA3 0.051 4.015 3.960 0.007 0.000 0.287 381 G C 0.501 175.256 174.900 -0.242 0.000 1.055 381 G CA 1.041 45.982 45.100 -0.265 0.000 0.922 381 G HN 2.313 nan 8.290 nan 0.000 0.503 382 I N -2.230 118.199 120.570 -0.234 0.000 2.530 382 I HA 0.943 5.117 4.170 0.007 0.000 0.297 382 I C 0.078 176.311 176.117 0.193 0.000 1.011 382 I CA -1.552 59.609 61.300 -0.231 0.000 1.107 382 I CB 1.843 39.613 38.000 -0.384 0.000 1.285 382 I HN 0.308 nan 8.210 nan 0.000 0.436 383 H N 2.303 121.720 119.070 0.578 0.000 2.931 383 H HA 0.525 5.084 4.556 0.005 0.000 0.331 383 H C 0.790 176.333 175.328 0.359 0.000 1.273 383 H CA -0.484 55.765 56.048 0.335 0.000 1.171 383 H CB 0.553 30.292 29.762 -0.037 0.000 1.898 383 H HN 0.352 nan 8.280 nan 0.000 0.562 384 V N -2.914 117.202 119.914 0.336 0.000 2.370 384 V HA -0.290 3.834 4.120 0.007 0.000 0.252 384 V C 1.452 177.570 176.094 0.040 0.000 1.068 384 V CA 1.944 64.271 62.300 0.045 0.000 1.061 384 V CB -1.344 30.402 31.823 -0.127 0.000 0.656 384 V HN 0.803 nan 8.190 nan 0.000 0.455 385 W N -0.056 121.422 121.300 0.296 0.000 2.392 385 W HA -0.038 4.625 4.660 0.005 0.000 0.279 385 W C 2.680 179.171 176.519 -0.048 0.000 1.225 385 W CA 1.420 58.820 57.345 0.092 0.000 1.233 385 W CB -0.590 28.936 29.460 0.110 0.000 1.122 385 W HN 0.371 nan 8.180 nan 0.000 0.561 386 H N -0.901 118.310 119.070 0.235 0.000 2.529 386 H HA -0.018 4.543 4.556 0.009 0.000 0.277 386 H C 1.926 177.352 175.328 0.162 0.000 0.999 386 H CA 1.160 57.295 56.048 0.144 0.000 1.256 386 H CB -0.375 29.412 29.762 0.043 0.000 1.402 386 H HN 0.160 nan 8.280 nan 0.000 0.566 387 M N 1.706 121.460 119.600 0.258 0.000 2.088 387 M HA -0.118 4.367 4.480 0.007 0.000 0.256 387 M C -0.953 175.448 176.300 0.169 0.000 1.071 387 M CA 1.856 57.280 55.300 0.207 0.000 1.097 387 M CB -0.993 31.667 32.600 0.100 0.000 1.315 387 M HN 0.079 nan 8.290 nan 0.000 0.406 388 P HA -0.025 nan 4.420 nan 0.000 0.217 388 P C 1.094 178.464 177.300 0.117 0.000 1.150 388 P CA 2.090 65.257 63.100 0.111 0.000 0.832 388 P CB -0.385 31.376 31.700 0.101 0.000 0.787 389 A N -0.500 122.405 122.820 0.141 0.000 1.902 389 A HA -0.150 4.174 4.320 0.007 0.000 0.217 389 A C 2.210 179.862 177.584 0.114 0.000 1.181 389 A CA 1.392 53.501 52.037 0.119 0.000 0.623 389 A CB -1.648 17.441 19.000 0.148 0.000 0.818 389 A HN 0.103 nan 8.150 nan 0.000 0.443 390 L N -0.526 120.809 121.223 0.186 0.000 1.994 390 L HA -0.160 4.184 4.340 0.007 0.000 0.208 390 L C 2.482 179.519 176.870 0.278 0.000 1.071 390 L CA 1.216 56.224 54.840 0.280 0.000 0.745 390 L CB -0.678 41.551 42.059 0.284 0.000 0.892 390 L HN 0.229 nan 8.230 nan 0.000 0.431 391 V N -0.366 119.663 119.914 0.193 0.000 2.568 391 V HA -0.255 3.869 4.120 0.007 0.000 0.253 391 V C 2.558 178.715 176.094 0.105 0.000 1.072 391 V CA 1.684 64.075 62.300 0.151 0.000 1.084 391 V CB -0.555 31.334 31.823 0.111 0.000 0.676 391 V HN 0.477 nan 8.190 nan 0.000 0.469 392 E N 0.323 120.565 120.200 0.070 0.000 2.072 392 E HA -0.133 4.221 4.350 0.007 0.000 0.190 392 E C 2.157 178.730 176.600 -0.044 0.000 0.982 392 E CA 1.277 57.688 56.400 0.019 0.000 0.803 392 E CB -0.034 29.676 29.700 0.016 0.000 0.755 392 E HN 0.621 nan 8.360 nan 0.000 0.453 393 I N -0.375 120.118 120.570 -0.129 0.000 2.202 393 I HA -0.221 3.953 4.170 0.007 0.000 0.242 393 I C 1.866 177.748 176.117 -0.391 0.000 1.091 393 I CA 1.086 62.157 61.300 -0.382 0.000 1.368 393 I CB -0.194 37.350 38.000 -0.760 0.000 1.058 393 I HN 0.014 nan 8.210 nan 0.000 0.410 394 F N 0.183 120.134 119.950 0.002 0.000 2.622 394 F HA 0.384 4.915 4.527 0.007 0.000 0.288 394 F C 1.555 177.360 175.800 0.008 0.000 1.120 394 F CA 0.503 58.502 58.000 -0.000 0.000 1.423 394 F CB -0.490 38.506 39.000 -0.007 0.000 1.127 394 F HN 0.130 nan 8.300 nan 0.000 0.588 395 G N 0.785 109.693 108.800 0.180 0.000 2.693 395 G HA2 -0.286 3.678 3.960 0.007 0.000 0.226 395 G HA3 -0.286 3.678 3.960 0.007 0.000 0.226 395 G C 0.204 175.176 174.900 0.119 0.000 1.354 395 G CA 0.087 45.258 45.100 0.119 0.000 0.873 395 G HN 0.130 nan 8.290 nan 0.000 0.562 396 D N 0.418 120.870 120.400 0.087 0.000 2.144 396 D HA 0.038 4.683 4.640 0.007 0.000 0.200 396 D C 1.092 177.427 176.300 0.059 0.000 0.978 396 D CA 1.408 55.452 54.000 0.072 0.000 0.833 396 D CB -0.127 40.714 40.800 0.069 0.000 0.961 396 D HN 0.383 nan 8.370 nan 0.000 0.470 397 D N 0.643 121.081 120.400 0.063 0.000 2.608 397 D HA 0.456 5.100 4.640 0.007 0.000 0.224 397 D C -0.365 175.943 176.300 0.014 0.000 1.123 397 D CA 0.125 54.149 54.000 0.039 0.000 1.030 397 D CB 0.063 40.892 40.800 0.049 0.000 1.093 397 D HN 0.038 nan 8.370 nan 0.000 0.497 398 A N 0.118 122.919 122.820 -0.032 0.000 2.610 398 A HA 0.569 4.894 4.320 0.007 0.000 0.291 398 A C -1.220 176.267 177.584 -0.162 0.000 1.086 398 A CA -0.752 51.200 52.037 -0.141 0.000 0.677 398 A CB 1.621 20.505 19.000 -0.193 0.000 1.278 398 A HN 0.377 nan 8.150 nan 0.000 0.414 399 C N 1.489 120.635 119.300 -0.256 0.000 2.379 399 C HA 0.805 5.269 4.460 0.007 0.000 0.323 399 C C -0.927 173.922 174.990 -0.235 0.000 1.262 399 C CA -0.543 58.369 59.018 -0.176 0.000 1.581 399 C CB -0.795 26.836 27.740 -0.182 0.000 2.221 399 C HN 0.683 nan 8.230 nan 0.000 0.497 400 L N 6.017 127.159 121.223 -0.135 0.000 2.322 400 L HA 0.577 4.921 4.340 0.007 0.000 0.281 400 L C -0.242 176.489 176.870 -0.231 0.000 1.014 400 L CA -0.225 54.484 54.840 -0.218 0.000 0.815 400 L CB 1.472 43.513 42.059 -0.030 0.000 1.247 400 L HN 0.634 nan 8.230 nan 0.000 0.421 401 Q N 2.997 122.494 119.800 -0.504 0.000 2.353 401 Q HA 0.563 4.908 4.340 0.007 0.000 0.268 401 Q C -1.632 173.969 176.000 -0.665 0.000 1.045 401 Q CA -0.520 55.057 55.803 -0.377 0.000 0.811 401 Q CB 2.864 31.485 28.738 -0.195 0.000 1.305 401 Q HN 0.409 nan 8.270 nan 0.000 0.447 402 F N 0.697 120.619 119.950 -0.047 0.000 2.532 402 F HA 0.354 4.887 4.527 0.009 0.000 0.365 402 F C 0.830 176.605 175.800 -0.042 0.000 1.112 402 F CA -0.641 57.327 58.000 -0.054 0.000 1.082 402 F CB 1.362 40.336 39.000 -0.045 0.000 1.319 402 F HN 0.763 nan 8.300 nan 0.000 0.457 403 G N 1.550 110.384 108.800 0.057 0.000 2.572 403 G HA2 0.055 4.019 3.960 0.007 0.000 0.214 403 G HA3 0.055 4.019 3.960 0.007 0.000 0.214 403 G C 1.746 176.684 174.900 0.063 0.000 1.246 403 G CA 0.676 45.805 45.100 0.049 0.000 0.835 403 G HN 0.747 nan 8.290 nan 0.000 0.551 404 G N 0.779 109.603 108.800 0.041 0.000 2.418 404 G HA2 0.059 4.023 3.960 0.007 0.000 0.217 404 G HA3 0.059 4.023 3.960 0.007 0.000 0.217 404 G C 1.768 176.675 174.900 0.013 0.000 1.158 404 G CA 1.352 46.484 45.100 0.053 0.000 0.771 404 G HN 0.688 nan 8.290 nan 0.000 0.545 405 G N -0.548 108.205 108.800 -0.079 0.000 2.537 405 G HA2 0.004 3.968 3.960 0.007 0.000 0.220 405 G HA3 0.004 3.968 3.960 0.007 0.000 0.220 405 G C 1.472 176.429 174.900 0.095 0.000 1.111 405 G CA 1.793 46.795 45.100 -0.164 0.000 0.748 405 G HN 0.449 nan 8.290 nan 0.000 0.564 406 T N -0.306 114.345 114.554 0.161 0.000 3.174 406 T HA 0.120 4.474 4.350 0.007 0.000 0.252 406 T C 1.900 176.711 174.700 0.186 0.000 0.984 406 T CA -0.162 62.033 62.100 0.159 0.000 1.113 406 T CB 0.010 68.933 68.868 0.091 0.000 1.088 406 T HN 0.057 nan 8.240 nan 0.000 0.442 407 L N 1.613 122.925 121.223 0.148 0.000 2.610 407 L HA 0.308 4.652 4.340 0.007 0.000 0.232 407 L C 2.242 179.230 176.870 0.197 0.000 1.149 407 L CA 0.733 55.652 54.840 0.132 0.000 0.872 407 L CB -0.227 41.875 42.059 0.071 0.000 0.992 407 L HN 0.363 nan 8.230 nan 0.000 0.447 408 G N -2.902 106.085 108.800 0.312 0.000 3.088 408 G HA2 -0.090 3.874 3.960 0.007 0.000 0.217 408 G HA3 -0.090 3.874 3.960 0.007 0.000 0.217 408 G C 0.582 175.757 174.900 0.458 0.000 1.159 408 G CA -0.273 45.093 45.100 0.442 0.000 0.760 408 G HN 0.293 nan 8.290 nan 0.000 0.550 409 H N 2.046 121.313 119.070 0.328 0.000 2.928 409 H HA 0.077 4.636 4.556 0.006 0.000 0.338 409 H C -1.076 174.222 175.328 -0.050 0.000 1.047 409 H CA -1.071 54.994 56.048 0.028 0.000 1.435 409 H CB 1.996 31.783 29.762 0.041 0.000 1.428 409 H HN 0.028 nan 8.280 nan 0.000 0.590 410 P HA -0.125 nan 4.420 nan 0.000 0.222 410 P C 0.627 178.113 177.300 0.309 0.000 1.147 410 P CA 1.022 64.069 63.100 -0.090 0.000 0.790 410 P CB 0.104 31.648 31.700 -0.259 0.000 0.780 411 W N 0.381 121.837 121.300 0.260 0.000 3.239 411 W HA 0.505 5.170 4.660 0.007 0.000 0.348 411 W C 1.106 177.688 176.519 0.104 0.000 1.183 411 W CA 0.336 57.788 57.345 0.179 0.000 1.819 411 W CB -0.708 28.855 29.460 0.172 0.000 1.091 411 W HN 0.057 nan 8.180 nan 0.000 0.629 412 G N 0.991 109.980 108.800 0.316 0.000 2.549 412 G HA2 -0.286 3.678 3.960 0.007 0.000 0.404 412 G HA3 -0.286 3.678 3.960 0.007 0.000 0.404 412 G C 0.635 175.571 174.900 0.061 0.000 1.292 412 G CA -0.137 45.050 45.100 0.145 0.000 0.935 412 G HN -0.018 nan 8.290 nan 0.000 0.512 413 N N 0.054 118.757 118.700 0.004 0.000 2.109 413 N HA 0.087 4.832 4.740 0.007 0.000 0.188 413 N C 2.780 178.230 175.510 -0.100 0.000 1.034 413 N CA 2.577 55.603 53.050 -0.039 0.000 0.846 413 N CB -0.843 37.612 38.487 -0.054 0.000 1.010 413 N HN 1.108 nan 8.380 nan 0.000 0.425 414 A N 1.807 124.554 122.820 -0.121 0.000 1.859 414 A HA -0.107 4.217 4.320 0.007 0.000 0.217 414 A C -0.163 177.329 177.584 -0.153 0.000 1.198 414 A CA 1.746 53.697 52.037 -0.143 0.000 0.629 414 A CB -1.701 17.211 19.000 -0.148 0.000 0.830 414 A HN 0.227 nan 8.150 nan 0.000 0.446 415 P HA -0.116 nan 4.420 nan 0.000 0.215 415 P C 1.773 178.730 177.300 -0.571 0.000 1.157 415 P CA 1.786 64.716 63.100 -0.283 0.000 0.868 415 P CB -0.441 31.167 31.700 -0.154 0.000 0.788 416 G N 0.031 108.468 108.800 -0.605 0.000 2.469 416 G HA2 -0.321 3.643 3.960 0.007 0.000 0.219 416 G HA3 -0.321 3.643 3.960 0.007 0.000 0.219 416 G C 1.645 176.423 174.900 -0.204 0.000 1.150 416 G CA 1.214 46.086 45.100 -0.380 0.000 0.763 416 G HN 0.352 nan 8.290 nan 0.000 0.561 417 A N 1.169 123.888 122.820 -0.169 0.000 1.855 417 A HA 0.291 4.616 4.320 0.007 0.000 0.215 417 A C 2.886 180.382 177.584 -0.148 0.000 1.191 417 A CA 2.402 54.362 52.037 -0.130 0.000 0.613 417 A CB -1.018 17.918 19.000 -0.106 0.000 0.829 417 A HN 0.914 nan 8.150 nan 0.000 0.442 418 A N 0.060 122.786 122.820 -0.157 0.000 1.873 418 A HA 0.026 4.351 4.320 0.007 0.000 0.218 418 A C 2.561 180.055 177.584 -0.150 0.000 1.193 418 A CA 2.781 54.737 52.037 -0.136 0.000 0.629 418 A CB -1.334 17.588 19.000 -0.130 0.000 0.826 418 A HN 1.251 nan 8.150 nan 0.000 0.447 419 A N 0.236 122.938 122.820 -0.196 0.000 1.881 419 A HA -0.339 3.985 4.320 0.007 0.000 0.219 419 A C 1.911 179.388 177.584 -0.178 0.000 1.215 419 A CA 2.348 54.280 52.037 -0.175 0.000 0.648 419 A CB -1.163 17.752 19.000 -0.143 0.000 0.832 419 A HN 0.732 nan 8.150 nan 0.000 0.455 420 N N -1.480 117.084 118.700 -0.227 0.000 2.188 420 N HA -0.157 4.588 4.740 0.007 0.000 0.184 420 N C 1.943 177.324 175.510 -0.216 0.000 1.018 420 N CA 1.313 54.157 53.050 -0.344 0.000 0.858 420 N CB -0.141 38.006 38.487 -0.567 0.000 0.989 420 N HN 0.465 nan 8.380 nan 0.000 0.426 421 R N 1.215 121.629 120.500 -0.143 0.000 2.073 421 R HA -0.027 4.317 4.340 0.007 0.000 0.234 421 R C 1.749 178.019 176.300 -0.050 0.000 1.134 421 R CA 1.203 57.254 56.100 -0.081 0.000 0.952 421 R CB -0.902 29.358 30.300 -0.067 0.000 0.850 421 R HN 0.016 nan 8.270 nan 0.000 0.433 422 V N 1.101 120.986 119.914 -0.048 0.000 2.287 422 V HA -0.263 3.861 4.120 0.007 0.000 0.248 422 V C 2.410 178.500 176.094 -0.007 0.000 1.053 422 V CA 2.116 64.417 62.300 0.002 0.000 1.027 422 V CB -1.133 30.692 31.823 0.004 0.000 0.646 422 V HN 0.566 nan 8.190 nan 0.000 0.447 423 A N -0.231 122.550 122.820 -0.065 0.000 1.892 423 A HA -0.247 4.078 4.320 0.007 0.000 0.218 423 A C 2.190 179.755 177.584 -0.032 0.000 1.188 423 A CA 2.381 54.374 52.037 -0.074 0.000 0.631 423 A CB -0.624 18.292 19.000 -0.141 0.000 0.822 423 A HN 0.501 nan 8.150 nan 0.000 0.447 424 L N -0.170 121.034 121.223 -0.032 0.000 2.056 424 L HA -0.106 4.238 4.340 0.007 0.000 0.207 424 L C 2.204 179.086 176.870 0.021 0.000 1.078 424 L CA 2.280 57.127 54.840 0.012 0.000 0.749 424 L CB -0.532 41.541 42.059 0.022 0.000 0.901 424 L HN 0.481 nan 8.230 nan 0.000 0.433 425 E N 0.002 120.211 120.200 0.015 0.000 2.072 425 E HA -0.204 4.151 4.350 0.007 0.000 0.191 425 E C 2.175 178.790 176.600 0.024 0.000 0.985 425 E CA 1.116 57.530 56.400 0.023 0.000 0.801 425 E CB -0.335 29.382 29.700 0.028 0.000 0.750 425 E HN 0.665 nan 8.360 nan 0.000 0.452 426 A N 1.272 124.109 122.820 0.028 0.000 1.883 426 A HA -0.223 4.101 4.320 0.007 0.000 0.217 426 A C 2.523 180.118 177.584 0.017 0.000 1.186 426 A CA 1.565 53.615 52.037 0.022 0.000 0.624 426 A CB -0.968 18.051 19.000 0.033 0.000 0.822 426 A HN 0.367 nan 8.150 nan 0.000 0.444 427 C N -1.151 118.163 119.300 0.024 0.000 2.435 427 C HA -0.031 4.433 4.460 0.007 0.000 0.279 427 C C 2.978 177.988 174.990 0.033 0.000 1.321 427 C CA 1.314 60.351 59.018 0.032 0.000 1.752 427 C CB -1.542 26.225 27.740 0.046 0.000 1.959 427 C HN 0.655 nan 8.230 nan 0.000 0.500 428 T N 0.370 114.944 114.554 0.033 0.000 2.737 428 T HA -0.238 4.116 4.350 0.007 0.000 0.265 428 T C 1.866 176.580 174.700 0.023 0.000 1.038 428 T CA 1.610 63.730 62.100 0.033 0.000 1.144 428 T CB -0.365 68.524 68.868 0.036 0.000 0.866 428 T HN 0.661 nan 8.240 nan 0.000 0.434 429 Q N 0.785 120.594 119.800 0.014 0.000 2.061 429 Q HA -0.149 4.195 4.340 0.007 0.000 0.204 429 Q C 2.509 178.511 176.000 0.002 0.000 0.984 429 Q CA 1.669 57.474 55.803 0.003 0.000 0.846 429 Q CB -0.353 28.379 28.738 -0.011 0.000 0.902 429 Q HN 0.525 nan 8.270 nan 0.000 0.421 430 A N 1.433 124.256 122.820 0.005 0.000 1.865 430 A HA -0.246 4.079 4.320 0.007 0.000 0.217 430 A C 2.188 179.780 177.584 0.013 0.000 1.191 430 A CA 1.628 53.669 52.037 0.007 0.000 0.623 430 A CB -0.861 18.146 19.000 0.013 0.000 0.826 430 A HN 0.366 nan 8.150 nan 0.000 0.444 431 R N 0.225 120.737 120.500 0.020 0.000 2.096 431 R HA -0.182 4.162 4.340 0.007 0.000 0.240 431 R C 1.902 178.213 176.300 0.018 0.000 1.139 431 R CA 2.209 58.323 56.100 0.023 0.000 0.952 431 R CB -0.839 29.479 30.300 0.031 0.000 0.854 431 R HN 0.778 nan 8.270 nan 0.000 0.436 432 N N 0.071 118.780 118.700 0.016 0.000 2.188 432 N HA -0.139 4.605 4.740 0.007 0.000 0.184 432 N C 1.342 176.856 175.510 0.007 0.000 1.018 432 N CA 0.873 53.931 53.050 0.013 0.000 0.858 432 N CB -0.050 38.444 38.487 0.012 0.000 0.989 432 N HN 0.389 nan 8.380 nan 0.000 0.426 433 E N -0.385 119.818 120.200 0.003 0.000 2.478 433 E HA -0.035 4.319 4.350 0.007 0.000 0.198 433 E C 1.089 177.690 176.600 0.002 0.000 1.046 433 E CA 0.373 56.772 56.400 -0.001 0.000 0.870 433 E CB 0.165 29.861 29.700 -0.007 0.000 0.818 433 E HN 0.520 nan 8.360 nan 0.000 0.527 434 G N 1.285 110.088 108.800 0.006 0.000 2.253 434 G HA2 -0.235 3.729 3.960 0.007 0.000 0.209 434 G HA3 -0.235 3.729 3.960 0.007 0.000 0.209 434 G C 0.214 175.119 174.900 0.009 0.000 0.997 434 G CA -0.457 44.647 45.100 0.007 0.000 0.640 434 G HN 0.078 nan 8.290 nan 0.000 0.496 435 R N 1.564 122.069 120.500 0.010 0.000 2.583 435 R HA 0.140 4.484 4.340 0.007 0.000 0.274 435 R C -0.385 175.925 176.300 0.017 0.000 0.998 435 R CA 0.268 56.375 56.100 0.013 0.000 1.081 435 R CB 0.398 30.706 30.300 0.014 0.000 0.940 435 R HN 0.404 nan 8.270 nan 0.000 0.413 436 D N 4.069 124.480 120.400 0.018 0.000 2.325 436 D HA 0.008 4.652 4.640 0.007 0.000 0.251 436 D C 0.970 177.285 176.300 0.026 0.000 1.196 436 D CA -0.112 53.900 54.000 0.019 0.000 0.866 436 D CB 0.931 41.741 40.800 0.016 0.000 1.101 436 D HN 0.439 nan 8.370 nan 0.000 0.476 437 L N 3.601 124.841 121.223 0.029 0.000 2.217 437 L HA -0.089 4.255 4.340 0.007 0.000 0.211 437 L C 2.475 179.370 176.870 0.042 0.000 1.107 437 L CA 0.723 55.586 54.840 0.038 0.000 0.783 437 L CB -0.126 41.958 42.059 0.042 0.000 0.919 437 L HN 0.484 nan 8.230 nan 0.000 0.442 438 A N -0.194 122.644 122.820 0.031 0.000 2.067 438 A HA -0.139 4.185 4.320 0.007 0.000 0.219 438 A C 2.330 179.934 177.584 0.033 0.000 1.158 438 A CA 1.287 53.342 52.037 0.030 0.000 0.661 438 A CB -0.196 18.815 19.000 0.017 0.000 0.801 438 A HN 0.355 nan 8.150 nan 0.000 0.452 439 R N -1.214 119.305 120.500 0.032 0.000 2.144 439 R HA 0.108 4.452 4.340 0.007 0.000 0.195 439 R C 1.150 177.474 176.300 0.040 0.000 1.077 439 R CA 0.659 56.778 56.100 0.032 0.000 1.120 439 R CB 0.047 30.361 30.300 0.024 0.000 1.060 439 R HN 0.485 nan 8.270 nan 0.000 0.520 440 E N 0.755 120.978 120.200 0.039 0.000 2.463 440 E HA 0.041 4.395 4.350 0.007 0.000 0.191 440 E C 1.367 178.002 176.600 0.059 0.000 1.083 440 E CA 0.170 56.596 56.400 0.044 0.000 0.872 440 E CB 0.307 30.027 29.700 0.034 0.000 0.966 440 E HN 0.404 nan 8.360 nan 0.000 0.491 441 G N 1.899 110.740 108.800 0.068 0.000 2.672 441 G HA2 -0.367 3.597 3.960 0.007 0.000 0.218 441 G HA3 -0.367 3.597 3.960 0.007 0.000 0.218 441 G C 1.560 176.532 174.900 0.119 0.000 1.238 441 G CA 0.923 46.077 45.100 0.089 0.000 0.791 441 G HN 0.440 nan 8.290 nan 0.000 0.606 442 G N 0.314 109.204 108.800 0.150 0.000 2.469 442 G HA2 -0.243 3.721 3.960 0.007 0.000 0.220 442 G HA3 -0.243 3.721 3.960 0.007 0.000 0.220 442 G C 1.540 176.552 174.900 0.187 0.000 1.136 442 G CA 1.464 46.700 45.100 0.226 0.000 0.759 442 G HN 0.394 nan 8.290 nan 0.000 0.562 443 D N 0.094 120.564 120.400 0.116 0.000 2.097 443 D HA -0.088 4.557 4.640 0.007 0.000 0.195 443 D C 2.847 179.188 176.300 0.068 0.000 0.989 443 D CA 1.027 55.079 54.000 0.087 0.000 0.827 443 D CB -0.281 40.555 40.800 0.060 0.000 0.966 443 D HN 0.223 nan 8.370 nan 0.000 0.456 444 V N 1.829 121.777 119.914 0.056 0.000 2.295 444 V HA -0.228 3.896 4.120 0.007 0.000 0.246 444 V C 2.559 178.662 176.094 0.015 0.000 1.049 444 V CA 0.985 63.305 62.300 0.033 0.000 1.024 444 V CB -0.282 31.559 31.823 0.031 0.000 0.648 444 V HN 0.171 nan 8.190 nan 0.000 0.447 445 I N -0.033 120.536 120.570 -0.001 0.000 2.127 445 I HA -0.224 3.950 4.170 0.007 0.000 0.241 445 I C 2.685 178.732 176.117 -0.117 0.000 1.075 445 I CA 1.741 62.969 61.300 -0.120 0.000 1.334 445 I CB -1.185 36.660 38.000 -0.257 0.000 1.040 445 I HN 0.295 nan 8.210 nan 0.000 0.405 446 R N 0.347 120.849 120.500 0.003 0.000 2.091 446 R HA -0.157 4.187 4.340 0.007 0.000 0.238 446 R C 2.509 178.841 176.300 0.054 0.000 1.136 446 R CA 1.936 58.075 56.100 0.065 0.000 0.959 446 R CB -0.158 30.235 30.300 0.155 0.000 0.856 446 R HN 0.327 nan 8.270 nan 0.000 0.437 447 S N 0.450 116.183 115.700 0.056 0.000 2.359 447 S HA -0.196 4.279 4.470 0.007 0.000 0.224 447 S C 2.031 176.700 174.600 0.115 0.000 1.035 447 S CA 1.362 59.603 58.200 0.069 0.000 1.018 447 S CB -0.252 62.973 63.200 0.043 0.000 0.876 447 S HN 0.514 nan 8.310 nan 0.000 0.448 448 A N 0.528 123.408 122.820 0.101 0.000 1.969 448 A HA -0.116 4.208 4.320 0.007 0.000 0.218 448 A C 2.364 180.018 177.584 0.117 0.000 1.169 448 A CA 1.452 53.604 52.037 0.192 0.000 0.635 448 A CB -1.161 17.903 19.000 0.108 0.000 0.810 448 A HN 0.651 nan 8.150 nan 0.000 0.445 449 C N -0.301 119.001 119.300 0.003 0.000 2.440 449 C HA -0.026 4.438 4.460 0.007 0.000 0.278 449 C C 2.505 177.493 174.990 -0.003 0.000 1.295 449 C CA 0.997 59.983 59.018 -0.052 0.000 1.738 449 C CB -0.981 26.712 27.740 -0.079 0.000 1.987 449 C HN 0.590 nan 8.230 nan 0.000 0.492 450 K N 0.149 120.587 120.400 0.063 0.000 2.283 450 K HA -0.152 4.173 4.320 0.007 0.000 0.202 450 K C 1.983 178.666 176.600 0.138 0.000 1.048 450 K CA 1.273 57.611 56.287 0.085 0.000 0.948 450 K CB -0.208 32.349 32.500 0.094 0.000 0.742 450 K HN 0.835 nan 8.250 nan 0.000 0.458 451 W N 0.993 122.286 121.300 -0.012 0.000 2.588 451 W HA 0.142 4.807 4.660 0.007 0.000 0.277 451 W C -0.033 176.483 176.519 -0.005 0.000 1.221 451 W CA 0.204 57.544 57.345 -0.008 0.000 1.355 451 W CB 0.342 29.793 29.460 -0.014 0.000 1.083 451 W HN -0.195 nan 8.180 nan 0.000 0.581 452 S N 1.677 117.035 115.700 -0.571 0.000 2.474 452 S HA 0.324 4.798 4.470 0.007 0.000 0.321 452 S C -1.567 172.847 174.600 -0.309 0.000 1.080 452 S CA -1.509 56.287 58.200 -0.674 0.000 1.106 452 S CB 1.609 64.450 63.200 -0.598 0.000 0.984 452 S HN -0.214 nan 8.310 nan 0.000 0.464 453 P HA -0.090 nan 4.420 nan 0.000 0.215 453 P C 0.802 178.042 177.300 -0.100 0.000 1.153 453 P CA 1.151 64.241 63.100 -0.017 0.000 0.853 453 P CB 0.238 32.021 31.700 0.138 0.000 0.788 454 E N -0.764 119.363 120.200 -0.121 0.000 2.047 454 E HA -0.130 4.224 4.350 0.007 0.000 0.191 454 E C 1.850 178.299 176.600 -0.251 0.000 0.987 454 E CA 0.657 56.897 56.400 -0.267 0.000 0.799 454 E CB -1.263 28.347 29.700 -0.149 0.000 0.752 454 E HN 0.076 nan 8.360 nan 0.000 0.449 455 L N 0.651 121.746 121.223 -0.213 0.000 2.083 455 L HA -0.067 4.277 4.340 0.007 0.000 0.209 455 L C 1.999 178.738 176.870 -0.218 0.000 1.083 455 L CA 2.022 56.747 54.840 -0.192 0.000 0.752 455 L CB -0.961 40.990 42.059 -0.181 0.000 0.899 455 L HN 0.114 nan 8.230 nan 0.000 0.433 456 A N -0.431 122.258 122.820 -0.218 0.000 1.877 456 A HA -0.091 4.233 4.320 0.007 0.000 0.216 456 A C 2.480 179.914 177.584 -0.251 0.000 1.186 456 A CA 1.845 53.773 52.037 -0.181 0.000 0.620 456 A CB -1.194 17.739 19.000 -0.112 0.000 0.822 456 A HN 0.561 nan 8.150 nan 0.000 0.443 457 A N -0.145 122.416 122.820 -0.432 0.000 1.940 457 A HA 0.094 4.419 4.320 0.007 0.000 0.219 457 A C 2.489 179.667 177.584 -0.677 0.000 1.176 457 A CA 2.304 53.947 52.037 -0.657 0.000 0.631 457 A CB -0.981 17.208 19.000 -1.351 0.000 0.814 457 A HN 1.055 nan 8.150 nan 0.000 0.446 458 A N -1.076 121.429 122.820 -0.525 0.000 1.873 458 A HA -0.146 4.178 4.320 0.007 0.000 0.215 458 A C 2.321 179.781 177.584 -0.207 0.000 1.186 458 A CA 1.581 53.385 52.037 -0.388 0.000 0.616 458 A CB -1.324 17.688 19.000 0.019 0.000 0.823 458 A HN 0.594 nan 8.150 nan 0.000 0.442 459 C N -0.754 118.464 119.300 -0.137 0.000 2.413 459 C HA -0.108 4.357 4.460 0.007 0.000 0.276 459 C C 2.706 177.866 174.990 0.283 0.000 1.248 459 C CA 1.247 60.319 59.018 0.090 0.000 1.742 459 C CB -1.083 26.609 27.740 -0.081 0.000 2.017 459 C HN 0.649 nan 8.230 nan 0.000 0.481 460 E N 0.659 120.855 120.200 -0.008 0.000 2.058 460 E HA -0.172 4.182 4.350 0.007 0.000 0.194 460 E C 2.154 178.654 176.600 -0.166 0.000 0.997 460 E CA 1.582 57.939 56.400 -0.071 0.000 0.801 460 E CB -0.156 29.454 29.700 -0.150 0.000 0.746 460 E HN 0.493 nan 8.360 nan 0.000 0.450 461 V N -0.433 119.252 119.914 -0.382 0.000 2.591 461 V HA -0.141 3.983 4.120 0.007 0.000 0.249 461 V C 1.488 177.270 176.094 -0.520 0.000 1.053 461 V CA 1.068 63.015 62.300 -0.588 0.000 1.068 461 V CB -0.301 30.915 31.823 -1.012 0.000 0.689 461 V HN 0.337 nan 8.190 nan 0.000 0.462 462 W N -0.030 121.210 121.300 -0.101 0.000 2.966 462 W HA 0.363 5.029 4.660 0.010 0.000 0.406 462 W C 1.767 178.138 176.519 -0.247 0.000 1.027 462 W CA -0.981 56.207 57.345 -0.261 0.000 1.930 462 W CB -0.245 28.847 29.460 -0.613 0.000 1.144 462 W HN 0.266 nan 8.180 nan 0.000 0.626 463 K N 1.177 121.563 120.400 -0.022 0.000 2.032 463 K HA -0.195 4.129 4.320 0.007 0.000 0.209 463 K C 1.538 177.891 176.600 -0.412 0.000 1.048 463 K CA 1.595 57.654 56.287 -0.379 0.000 0.927 463 K CB 0.289 32.645 32.500 -0.240 0.000 0.712 463 K HN -0.171 nan 8.250 nan 0.000 0.441 464 E N 0.465 120.534 120.200 -0.218 0.000 2.427 464 E HA -0.038 4.316 4.350 0.007 0.000 0.196 464 E C 0.262 176.779 176.600 -0.139 0.000 1.028 464 E CA 0.310 56.603 56.400 -0.179 0.000 0.864 464 E CB 0.117 29.740 29.700 -0.128 0.000 0.813 464 E HN 0.279 nan 8.360 nan 0.000 0.514 465 I N 2.112 122.634 120.570 -0.079 0.000 2.379 465 I HA 0.131 4.305 4.170 0.007 0.000 0.290 465 I C 0.548 176.670 176.117 0.008 0.000 1.063 465 I CA 0.215 61.494 61.300 -0.036 0.000 1.351 465 I CB -0.029 38.025 38.000 0.090 0.000 1.410 465 I HN -0.246 nan 8.210 nan 0.000 0.505 466 K N 5.312 125.576 120.400 -0.227 0.000 2.480 466 K HA 0.593 4.917 4.320 0.007 0.000 0.258 466 K C -1.474 174.839 176.600 -0.480 0.000 0.990 466 K CA -0.663 55.529 56.287 -0.158 0.000 0.857 466 K CB 2.595 35.045 32.500 -0.083 0.000 1.384 466 K HN 0.164 nan 8.250 nan 0.000 0.446 467 F N 1.588 121.578 119.950 0.067 0.000 2.564 467 F HA 0.330 4.863 4.527 0.011 0.000 0.368 467 F C -0.479 175.309 175.800 -0.020 0.000 1.127 467 F CA -0.507 57.508 58.000 0.025 0.000 1.170 467 F CB 1.387 40.470 39.000 0.137 0.000 1.397 467 F HN 0.311 nan 8.300 nan 0.000 0.493 468 E N 1.814 121.912 120.200 -0.170 0.000 2.314 468 E HA 0.680 5.034 4.350 0.007 0.000 0.272 468 E C -1.215 175.119 176.600 -0.444 0.000 0.884 468 E CA -0.622 55.704 56.400 -0.123 0.000 0.753 468 E CB 2.526 32.179 29.700 -0.078 0.000 1.213 468 E HN 0.218 nan 8.360 nan 0.000 0.432 469 F N 0.000 119.990 119.950 0.067 0.000 2.286 469 F HA 0.000 4.532 4.527 0.009 0.000 0.279 469 F CA 0.000 58.032 58.000 0.053 0.000 1.383 469 F CB 0.000 39.037 39.000 0.062 0.000 1.145 469 F HN 0.000 nan 8.300 nan 0.000 0.574