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 2qwq_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAKRL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGKTVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLCII NEPTAAAIAY GLDKKVGAER NVLIFDLGGG DATA SEQUENCE TFDVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRKHKKDI DATA SEQUENCE SENKRAVRRL RTACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAILSGD KSE 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.928 3.960 -0.053 0.000 0.244 4 G C 0.000 174.895 174.900 -0.008 0.000 0.946 4 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 5 P HA 0.679 nan 4.420 nan 0.000 0.276 5 P C -0.449 176.856 177.300 0.008 0.000 1.244 5 P CA -0.017 63.082 63.100 -0.002 0.000 0.801 5 P CB 1.455 33.148 31.700 -0.012 0.000 1.006 6 A N 1.212 124.042 122.820 0.015 0.000 2.303 6 A HA 0.620 4.908 4.320 -0.053 0.000 0.317 6 A C 0.029 177.625 177.584 0.019 0.000 1.149 6 A CA -0.515 51.530 52.037 0.013 0.000 0.822 6 A CB 0.560 19.564 19.000 0.008 0.000 1.131 6 A HN 0.480 nan 8.150 nan 0.000 0.493 7 V N -0.519 119.403 119.914 0.013 0.000 2.994 7 V HA 0.956 5.044 4.120 -0.053 0.000 0.318 7 V C 0.335 176.430 176.094 0.002 0.000 1.085 7 V CA -0.244 62.063 62.300 0.011 0.000 0.998 7 V CB 1.488 33.319 31.823 0.013 0.000 1.063 7 V HN 1.291 nan 8.190 nan 0.000 0.447 8 G N 1.594 110.391 108.800 -0.004 0.000 2.372 8 G HA2 0.713 4.641 3.960 -0.053 0.000 0.323 8 G HA3 0.713 4.641 3.960 -0.053 0.000 0.323 8 G C -0.985 173.911 174.900 -0.006 0.000 1.152 8 G CA -0.692 44.403 45.100 -0.008 0.000 0.906 8 G HN 0.792 nan 8.290 nan 0.000 0.460 9 I N 1.784 122.351 120.570 -0.006 0.000 2.447 9 I HA 0.177 4.315 4.170 -0.053 0.000 0.287 9 I C -1.027 175.087 176.117 -0.006 0.000 1.023 9 I CA -0.847 60.452 61.300 -0.003 0.000 1.083 9 I CB 2.342 40.342 38.000 -0.000 0.000 1.245 9 I HN 0.346 nan 8.210 nan 0.000 0.434 10 D N 7.070 127.471 120.400 0.001 0.000 2.374 10 D HA 0.154 4.762 4.640 -0.053 0.000 0.240 10 D C -0.779 175.524 176.300 0.006 0.000 1.229 10 D CA -0.272 53.727 54.000 -0.002 0.000 0.895 10 D CB 0.958 41.767 40.800 0.014 0.000 1.046 10 D HN 0.263 nan 8.370 nan 0.000 0.498 11 L N 4.800 126.016 121.223 -0.011 0.000 2.302 11 L HA 0.574 4.882 4.340 -0.053 0.000 0.285 11 L C 0.212 177.081 176.870 -0.002 0.000 1.090 11 L CA -0.171 54.670 54.840 0.002 0.000 0.866 11 L CB 0.740 42.800 42.059 0.002 0.000 1.244 11 L HN 0.369 nan 8.230 nan 0.000 0.435 12 G N 2.147 110.967 108.800 0.033 0.000 2.417 12 G HA2 0.392 4.320 3.960 -0.053 0.000 0.334 12 G HA3 0.392 4.320 3.960 -0.053 0.000 0.334 12 G C 0.579 175.523 174.900 0.074 0.000 1.150 12 G CA 0.011 45.141 45.100 0.050 0.000 0.923 12 G HN 0.591 nan 8.290 nan 0.000 0.485 13 T N 0.411 115.017 114.554 0.087 0.000 2.653 13 T HA -0.238 4.080 4.350 -0.053 0.000 0.268 13 T C 2.515 177.301 174.700 0.144 0.000 1.035 13 T CA 2.666 64.841 62.100 0.125 0.000 1.154 13 T CB -0.246 68.710 68.868 0.147 0.000 0.862 13 T HN 0.781 nan 8.240 nan 0.000 0.441 14 T N -2.690 111.953 114.554 0.148 0.000 2.987 14 T HA 0.280 4.598 4.350 -0.053 0.000 0.248 14 T C 0.082 174.712 174.700 -0.117 0.000 0.997 14 T CA -0.397 61.768 62.100 0.108 0.000 1.013 14 T CB 0.123 69.088 68.868 0.161 0.000 1.077 14 T HN 0.323 nan 8.240 nan 0.000 0.483 15 Y N 0.714 121.076 120.300 0.102 0.000 2.545 15 Y HA 0.712 5.229 4.550 -0.055 0.000 0.348 15 Y C -0.257 175.671 175.900 0.046 0.000 1.002 15 Y CA -0.969 57.169 58.100 0.063 0.000 1.039 15 Y CB 2.730 41.213 38.460 0.038 0.000 1.271 15 Y HN 0.037 nan 8.280 nan 0.000 0.467 16 S N 1.002 116.819 115.700 0.195 0.000 2.566 16 S HA 0.701 5.140 4.470 -0.053 0.000 0.298 16 S C -1.600 173.062 174.600 0.103 0.000 1.083 16 S CA -0.630 57.637 58.200 0.111 0.000 0.978 16 S CB 1.808 65.045 63.200 0.062 0.000 1.073 16 S HN 0.711 nan 8.310 nan 0.000 0.491 17 C N 2.586 121.922 119.300 0.060 0.000 2.701 17 C HA 0.801 5.229 4.460 -0.053 0.000 0.336 17 C C -0.892 174.107 174.990 0.015 0.000 1.123 17 C CA -0.306 58.734 59.018 0.037 0.000 1.326 17 C CB 0.485 28.246 27.740 0.036 0.000 1.833 17 C HN 0.734 nan 8.230 nan 0.000 0.473 18 V N 5.744 125.657 119.914 -0.002 0.000 2.604 18 V HA 0.969 5.057 4.120 -0.053 0.000 0.305 18 V C 0.231 176.303 176.094 -0.038 0.000 1.043 18 V CA 0.783 63.075 62.300 -0.013 0.000 0.888 18 V CB 1.707 33.525 31.823 -0.008 0.000 0.995 18 V HN 1.270 nan 8.190 nan 0.000 0.429 19 G N 3.557 112.334 108.800 -0.039 0.000 2.605 19 G HA2 0.696 4.624 3.960 -0.053 0.000 0.296 19 G HA3 0.696 4.624 3.960 -0.053 0.000 0.296 19 G C -1.785 173.083 174.900 -0.054 0.000 1.304 19 G CA -0.597 44.459 45.100 -0.073 0.000 0.941 19 G HN 1.118 nan 8.290 nan 0.000 0.475 20 V N 0.745 120.620 119.914 -0.066 0.000 2.733 20 V HA 0.652 4.740 4.120 -0.053 0.000 0.306 20 V C -1.626 174.458 176.094 -0.018 0.000 1.084 20 V CA -1.008 61.286 62.300 -0.010 0.000 0.905 20 V CB 1.627 33.473 31.823 0.038 0.000 1.010 20 V HN 0.719 nan 8.190 nan 0.000 0.424 21 F N 6.379 126.261 119.950 -0.113 0.000 2.421 21 F HA 0.668 5.163 4.527 -0.054 0.000 0.358 21 F C -0.010 175.726 175.800 -0.107 0.000 1.115 21 F CA 0.500 58.429 58.000 -0.119 0.000 1.160 21 F CB 0.552 39.486 39.000 -0.111 0.000 1.123 21 F HN 0.622 nan 8.300 nan 0.000 0.508 22 Q N 4.787 124.204 119.800 -0.639 0.000 2.378 22 Q HA 0.168 4.476 4.340 -0.053 0.000 0.262 22 Q C -0.890 174.773 176.000 -0.561 0.000 0.978 22 Q CA -0.819 54.661 55.803 -0.538 0.000 0.918 22 Q CB 1.229 29.760 28.738 -0.346 0.000 1.415 22 Q HN 0.913 nan 8.270 nan 0.000 0.409 23 H N 1.677 120.577 119.070 -0.285 0.000 2.713 23 H HA -0.271 4.253 4.556 -0.053 0.000 0.311 23 H C 0.923 176.084 175.328 -0.278 0.000 1.175 23 H CA 1.370 57.292 56.048 -0.211 0.000 1.143 23 H CB -1.410 28.273 29.762 -0.133 0.000 1.434 23 H HN 1.112 nan 8.280 nan 0.000 0.418 24 G N -1.198 107.360 108.800 -0.405 0.000 2.253 24 G HA2 -0.337 3.591 3.960 -0.053 0.000 0.251 24 G HA3 -0.337 3.591 3.960 -0.053 0.000 0.251 24 G C 0.312 174.970 174.900 -0.403 0.000 0.998 24 G CA 0.567 45.488 45.100 -0.300 0.000 0.621 24 G HN 0.573 nan 8.290 nan 0.000 0.524 25 K N -0.264 119.830 120.400 -0.510 0.000 2.340 25 K HA 0.685 4.974 4.320 -0.053 0.000 0.244 25 K C -0.326 176.028 176.600 -0.409 0.000 0.973 25 K CA -0.907 55.202 56.287 -0.296 0.000 0.828 25 K CB 2.966 35.392 32.500 -0.125 0.000 1.226 25 K HN 0.023 nan 8.250 nan 0.000 0.437 26 V N 2.180 121.948 119.914 -0.242 0.000 2.432 26 V HA 0.119 4.207 4.120 -0.053 0.000 0.271 26 V C -0.185 175.749 176.094 -0.267 0.000 1.046 26 V CA -0.272 61.826 62.300 -0.337 0.000 0.945 26 V CB 0.906 32.214 31.823 -0.858 0.000 0.992 26 V HN 0.689 nan 8.190 nan 0.000 0.471 27 E N 5.554 125.636 120.200 -0.198 0.000 2.156 27 E HA 0.402 4.720 4.350 -0.053 0.000 0.279 27 E C -0.865 175.612 176.600 -0.204 0.000 0.965 27 E CA -0.525 55.767 56.400 -0.179 0.000 0.789 27 E CB 1.006 30.596 29.700 -0.184 0.000 1.098 27 E HN 0.455 nan 8.360 nan 0.000 0.397 28 I N 6.107 126.582 120.570 -0.159 0.000 2.325 28 I HA 0.242 4.380 4.170 -0.053 0.000 0.291 28 I C 0.056 176.057 176.117 -0.193 0.000 1.019 28 I CA -0.497 60.726 61.300 -0.129 0.000 1.302 28 I CB 0.536 38.512 38.000 -0.041 0.000 1.401 28 I HN 0.634 nan 8.210 nan 0.000 0.485 29 I N 5.519 125.963 120.570 -0.211 0.000 2.331 29 I HA 0.365 4.503 4.170 -0.053 0.000 0.292 29 I C 0.757 176.779 176.117 -0.158 0.000 0.998 29 I CA -0.384 60.740 61.300 -0.294 0.000 1.267 29 I CB 1.438 39.261 38.000 -0.296 0.000 1.386 29 I HN 0.620 nan 8.210 nan 0.000 0.476 30 A N 5.418 128.151 122.820 -0.145 0.000 2.371 30 A HA 0.373 4.661 4.320 -0.053 0.000 0.257 30 A C 0.088 177.651 177.584 -0.036 0.000 1.089 30 A CA -0.537 51.458 52.037 -0.070 0.000 0.794 30 A CB 0.114 19.081 19.000 -0.054 0.000 1.029 30 A HN 0.850 nan 8.150 nan 0.000 0.488 31 N N 0.474 119.165 118.700 -0.016 0.000 2.366 31 N HA 0.164 4.872 4.740 -0.053 0.000 0.277 31 N C 0.281 175.793 175.510 0.004 0.000 1.275 31 N CA 0.058 53.108 53.050 -0.001 0.000 0.964 31 N CB 0.152 38.641 38.487 0.003 0.000 1.167 31 N HN 0.582 nan 8.380 nan 0.000 0.568 32 D N -2.082 118.322 120.400 0.007 0.000 2.378 32 D HA -0.147 4.461 4.640 -0.053 0.000 0.222 32 D C 0.621 176.924 176.300 0.003 0.000 0.980 32 D CA 1.028 55.033 54.000 0.008 0.000 0.907 32 D CB -0.212 40.593 40.800 0.008 0.000 0.899 32 D HN 0.464 nan 8.370 nan 0.000 0.527 33 Q N -0.508 119.292 119.800 -0.000 0.000 2.319 33 Q HA 0.254 4.562 4.340 -0.053 0.000 0.202 33 Q C 1.462 177.460 176.000 -0.004 0.000 0.896 33 Q CA 0.679 56.481 55.803 -0.003 0.000 0.942 33 Q CB 0.799 29.534 28.738 -0.005 0.000 1.083 33 Q HN 0.525 nan 8.270 nan 0.000 0.510 34 G N 1.453 110.251 108.800 -0.004 0.000 2.175 34 G HA2 -0.195 3.733 3.960 -0.053 0.000 0.244 34 G HA3 -0.195 3.733 3.960 -0.053 0.000 0.244 34 G C 0.006 174.897 174.900 -0.015 0.000 0.982 34 G CA -0.212 44.882 45.100 -0.009 0.000 0.641 34 G HN 0.268 nan 8.290 nan 0.000 0.527 35 N N 0.249 118.942 118.700 -0.011 0.000 2.455 35 N HA 0.435 5.143 4.740 -0.053 0.000 0.280 35 N C 1.220 176.720 175.510 -0.017 0.000 1.055 35 N CA -0.390 52.652 53.050 -0.013 0.000 0.961 35 N CB 1.054 39.544 38.487 0.004 0.000 1.121 35 N HN 0.368 nan 8.380 nan 0.000 0.476 36 R N -0.331 120.149 120.500 -0.033 0.000 2.275 36 R HA 0.025 4.333 4.340 -0.053 0.000 0.199 36 R C 0.592 176.878 176.300 -0.023 0.000 0.989 36 R CA 0.529 56.606 56.100 -0.039 0.000 1.016 36 R CB 0.051 30.322 30.300 -0.048 0.000 0.918 36 R HN 0.617 nan 8.270 nan 0.000 0.473 37 T N -2.074 112.468 114.554 -0.019 0.000 2.932 37 T HA 0.486 4.804 4.350 -0.053 0.000 0.289 37 T C -0.244 174.552 174.700 0.161 0.000 1.039 37 T CA -0.672 61.454 62.100 0.043 0.000 1.024 37 T CB 2.670 71.500 68.868 -0.064 0.000 1.090 37 T HN -0.219 nan 8.240 nan 0.000 0.496 38 T N 3.208 117.920 114.554 0.264 0.000 2.937 38 T HA 0.510 4.828 4.350 -0.053 0.000 0.297 38 T C -2.905 171.869 174.700 0.124 0.000 0.991 38 T CA -1.011 61.200 62.100 0.185 0.000 0.990 38 T CB 1.590 70.502 68.868 0.073 0.000 0.991 38 T HN 0.444 nan 8.240 nan 0.000 0.440 39 P HA 0.062 nan 4.420 nan 0.000 0.263 39 P C -0.101 177.168 177.300 -0.052 0.000 1.175 39 P CA 0.054 62.912 63.100 -0.403 0.000 0.761 39 P CB 0.292 31.674 31.700 -0.529 0.000 0.794 40 S N 2.382 118.115 115.700 0.054 0.000 3.811 40 S HA 0.148 4.586 4.470 -0.053 0.000 0.205 40 S C -0.391 174.303 174.600 0.156 0.000 1.445 40 S CA 0.152 58.409 58.200 0.095 0.000 1.097 40 S CB -1.204 62.031 63.200 0.058 0.000 1.350 40 S HN 0.299 nan 8.310 nan 0.000 0.471 41 Y N 0.304 120.531 120.300 -0.122 0.000 2.364 41 Y HA 0.528 5.045 4.550 -0.055 0.000 0.340 41 Y C -0.068 175.727 175.900 -0.175 0.000 0.975 41 Y CA -1.300 56.734 58.100 -0.109 0.000 1.089 41 Y CB 1.418 39.810 38.460 -0.113 0.000 1.192 41 Y HN -0.008 nan 8.280 nan 0.000 0.454 42 V N 3.122 122.940 119.914 -0.159 0.000 2.444 42 V HA 0.841 4.929 4.120 -0.053 0.000 0.294 42 V C -0.391 175.454 176.094 -0.415 0.000 1.022 42 V CA -0.988 61.101 62.300 -0.351 0.000 0.850 42 V CB 1.296 32.844 31.823 -0.457 0.000 0.992 42 V HN 0.853 nan 8.190 nan 0.000 0.426 43 A N 4.791 127.318 122.820 -0.488 0.000 2.350 43 A HA 0.956 5.244 4.320 -0.053 0.000 0.324 43 A C -1.165 176.064 177.584 -0.591 0.000 1.118 43 A CA -0.402 51.437 52.037 -0.330 0.000 0.783 43 A CB 0.915 19.855 19.000 -0.101 0.000 1.236 43 A HN 0.659 nan 8.150 nan 0.000 0.457 44 F N 1.353 121.258 119.950 -0.075 0.000 2.449 44 F HA 0.556 5.051 4.527 -0.054 0.000 0.342 44 F C 1.027 176.898 175.800 0.119 0.000 1.127 44 F CA -0.286 57.678 58.000 -0.061 0.000 0.975 44 F CB 2.497 41.418 39.000 -0.132 0.000 1.146 44 F HN 0.718 nan 8.300 nan 0.000 0.444 45 T N -2.638 112.116 114.554 0.333 0.000 2.819 45 T HA 0.273 4.591 4.350 -0.053 0.000 0.271 45 T C 0.707 175.571 174.700 0.273 0.000 0.986 45 T CA -0.659 61.590 62.100 0.249 0.000 0.989 45 T CB 1.075 70.033 68.868 0.150 0.000 1.396 45 T HN 0.383 nan 8.240 nan 0.000 0.597 46 D N 0.679 121.173 120.400 0.158 0.000 2.218 46 D HA -0.005 4.603 4.640 -0.053 0.000 0.204 46 D C 1.801 178.145 176.300 0.073 0.000 0.976 46 D CA 1.951 56.009 54.000 0.096 0.000 0.853 46 D CB -0.243 40.595 40.800 0.062 0.000 0.939 46 D HN 0.811 nan 8.370 nan 0.000 0.481 47 T N -2.558 112.064 114.554 0.113 0.000 2.969 47 T HA 0.141 4.459 4.350 -0.053 0.000 0.258 47 T C 0.528 175.313 174.700 0.142 0.000 0.962 47 T CA -0.481 61.671 62.100 0.087 0.000 0.903 47 T CB 1.022 69.927 68.868 0.061 0.000 1.177 47 T HN 0.270 nan 8.240 nan 0.000 0.511 48 E N 0.586 120.926 120.200 0.234 0.000 2.390 48 E HA 0.462 4.780 4.350 -0.053 0.000 0.280 48 E C -1.449 175.289 176.600 0.230 0.000 0.992 48 E CA -1.176 55.364 56.400 0.234 0.000 0.790 48 E CB 1.878 31.635 29.700 0.095 0.000 1.248 48 E HN 0.048 nan 8.360 nan 0.000 0.447 49 R N 2.511 123.056 120.500 0.075 0.000 2.202 49 R HA 0.367 4.675 4.340 -0.053 0.000 0.334 49 R C -0.962 175.170 176.300 -0.280 0.000 1.036 49 R CA -0.398 55.501 56.100 -0.334 0.000 0.878 49 R CB 0.448 30.492 30.300 -0.426 0.000 1.067 49 R HN 0.522 nan 8.270 nan 0.000 0.457 50 L N 6.532 127.547 121.223 -0.348 0.000 2.295 50 L HA 0.523 4.831 4.340 -0.053 0.000 0.285 50 L C -0.270 176.447 176.870 -0.256 0.000 1.035 50 L CA -0.652 54.055 54.840 -0.222 0.000 0.806 50 L CB 1.666 43.639 42.059 -0.143 0.000 1.214 50 L HN 0.538 nan 8.230 nan 0.000 0.426 51 I N 1.893 122.361 120.570 -0.170 0.000 2.545 51 I HA 0.687 4.825 4.170 -0.053 0.000 0.292 51 I C 0.741 176.809 176.117 -0.082 0.000 1.040 51 I CA -0.422 60.793 61.300 -0.143 0.000 1.068 51 I CB 1.837 39.749 38.000 -0.146 0.000 1.251 51 I HN 0.809 nan 8.210 nan 0.000 0.424 52 G N 4.708 113.475 108.800 -0.055 0.000 2.509 52 G HA2 -0.254 3.674 3.960 -0.053 0.000 0.256 52 G HA3 -0.254 3.674 3.960 -0.053 0.000 0.256 52 G C 0.455 175.305 174.900 -0.083 0.000 1.152 52 G CA 0.370 45.440 45.100 -0.050 0.000 0.951 52 G HN 0.586 nan 8.290 nan 0.000 0.559 53 D N 0.907 121.264 120.400 -0.071 0.000 2.097 53 D HA -0.021 4.587 4.640 -0.053 0.000 0.195 53 D C 2.870 179.121 176.300 -0.081 0.000 0.989 53 D CA 2.255 56.206 54.000 -0.082 0.000 0.827 53 D CB -0.669 40.107 40.800 -0.041 0.000 0.966 53 D HN 0.796 nan 8.370 nan 0.000 0.456 54 A N 1.307 124.092 122.820 -0.058 0.000 1.940 54 A HA -0.111 4.177 4.320 -0.053 0.000 0.219 54 A C 2.334 179.889 177.584 -0.049 0.000 1.176 54 A CA 2.287 54.295 52.037 -0.048 0.000 0.631 54 A CB -0.568 18.407 19.000 -0.041 0.000 0.814 54 A HN 0.266 nan 8.150 nan 0.000 0.446 55 A N -0.595 122.191 122.820 -0.056 0.000 1.873 55 A HA -0.115 4.173 4.320 -0.053 0.000 0.215 55 A C 2.160 179.747 177.584 0.005 0.000 1.186 55 A CA 1.777 53.799 52.037 -0.024 0.000 0.616 55 A CB -0.424 18.565 19.000 -0.018 0.000 0.823 55 A HN 0.484 nan 8.150 nan 0.000 0.442 56 K N -0.305 120.023 120.400 -0.120 0.000 2.057 56 K HA -0.163 4.125 4.320 -0.053 0.000 0.207 56 K C 1.430 177.935 176.600 -0.158 0.000 1.049 56 K CA 1.501 57.601 56.287 -0.312 0.000 0.931 56 K CB -0.212 31.912 32.500 -0.628 0.000 0.714 56 K HN 0.425 nan 8.250 nan 0.000 0.440 57 N N 1.301 119.936 118.700 -0.108 0.000 2.443 57 N HA -0.172 4.536 4.740 -0.053 0.000 0.184 57 N C 1.325 176.818 175.510 -0.027 0.000 1.037 57 N CA 1.118 54.131 53.050 -0.062 0.000 0.896 57 N CB -0.019 38.439 38.487 -0.048 0.000 0.959 57 N HN 0.459 nan 8.380 nan 0.000 0.442 58 Q N -0.682 119.112 119.800 -0.009 0.000 2.247 58 Q HA 0.239 4.547 4.340 -0.053 0.000 0.211 58 Q C 1.302 177.329 176.000 0.045 0.000 0.861 58 Q CA -0.021 55.793 55.803 0.018 0.000 0.949 58 Q CB -0.169 28.582 28.738 0.020 0.000 1.115 58 Q HN 0.007 nan 8.270 nan 0.000 0.507 59 V N 0.207 120.154 119.914 0.055 0.000 2.828 59 V HA -0.201 3.887 4.120 -0.053 0.000 0.260 59 V C 1.900 178.046 176.094 0.087 0.000 1.101 59 V CA 1.975 64.336 62.300 0.101 0.000 1.123 59 V CB -0.459 31.446 31.823 0.137 0.000 0.704 59 V HN 0.585 nan 8.190 nan 0.000 0.493 60 A N -0.764 122.088 122.820 0.054 0.000 1.935 60 A HA 0.016 4.304 4.320 -0.053 0.000 0.214 60 A C 2.059 179.676 177.584 0.054 0.000 1.178 60 A CA 1.468 53.534 52.037 0.049 0.000 0.640 60 A CB -0.341 18.675 19.000 0.027 0.000 0.825 60 A HN 0.466 nan 8.150 nan 0.000 0.447 61 M N -0.568 119.063 119.600 0.052 0.000 2.595 61 M HA 0.090 4.538 4.480 -0.053 0.000 0.248 61 M C 0.468 176.809 176.300 0.068 0.000 1.119 61 M CA 0.857 56.188 55.300 0.053 0.000 1.079 61 M CB -0.881 31.745 32.600 0.043 0.000 1.472 61 M HN 0.525 nan 8.290 nan 0.000 0.501 62 N N 0.025 118.776 118.700 0.086 0.000 2.605 62 N HA 0.143 4.851 4.740 -0.053 0.000 0.265 62 N C -2.199 173.395 175.510 0.140 0.000 1.625 62 N CA -0.868 52.246 53.050 0.107 0.000 0.862 62 N CB 0.593 39.142 38.487 0.104 0.000 1.415 62 N HN -0.132 nan 8.380 nan 0.000 0.513 63 P HA -0.114 nan 4.420 nan 0.000 0.218 63 P C 1.062 178.508 177.300 0.243 0.000 1.148 63 P CA 1.469 64.682 63.100 0.189 0.000 0.822 63 P CB -0.042 31.751 31.700 0.156 0.000 0.784 64 T N -4.470 110.206 114.554 0.204 0.000 3.067 64 T HA 0.074 4.392 4.350 -0.053 0.000 0.261 64 T C 1.336 176.186 174.700 0.250 0.000 1.110 64 T CA 0.574 62.807 62.100 0.222 0.000 1.113 64 T CB -0.614 68.349 68.868 0.158 0.000 0.917 64 T HN 0.006 nan 8.240 nan 0.000 0.499 65 N N 0.867 119.703 118.700 0.227 0.000 2.184 65 N HA 0.113 4.821 4.740 -0.053 0.000 0.206 65 N C -0.473 175.185 175.510 0.247 0.000 1.151 65 N CA 0.084 53.279 53.050 0.242 0.000 0.878 65 N CB 0.899 39.532 38.487 0.244 0.000 1.014 65 N HN 0.354 nan 8.380 nan 0.000 0.512 66 T N 1.677 116.357 114.554 0.211 0.000 2.891 66 T HA 0.316 4.634 4.350 -0.053 0.000 0.315 66 T C 0.528 175.284 174.700 0.093 0.000 1.054 66 T CA -0.364 61.830 62.100 0.157 0.000 0.958 66 T CB 1.177 70.176 68.868 0.217 0.000 1.008 66 T HN -0.224 nan 8.240 nan 0.000 0.521 67 V N 5.248 125.046 119.914 -0.193 0.000 2.732 67 V HA 0.686 4.774 4.120 -0.053 0.000 0.297 67 V C -0.060 175.706 176.094 -0.548 0.000 1.060 67 V CA -0.521 61.328 62.300 -0.753 0.000 1.038 67 V CB -0.080 31.308 31.823 -0.726 0.000 1.003 67 V HN 0.850 nan 8.190 nan 0.000 0.481 68 F N -0.212 119.251 119.950 -0.812 0.000 2.779 68 F HA 0.683 5.177 4.527 -0.054 0.000 0.316 68 F C -0.181 175.338 175.800 -0.469 0.000 1.164 68 F CA -1.275 56.282 58.000 -0.739 0.000 0.924 68 F CB 1.162 39.446 39.000 -1.193 0.000 1.348 68 F HN 0.414 nan 8.300 nan 0.000 0.467 69 D N -0.062 120.253 120.400 -0.143 0.000 2.981 69 D HA -0.172 4.436 4.640 -0.053 0.000 0.223 69 D C 1.177 177.365 176.300 -0.186 0.000 1.151 69 D CA 1.112 55.076 54.000 -0.060 0.000 0.827 69 D CB -1.085 39.770 40.800 0.091 0.000 1.101 69 D HN 0.963 nan 8.370 nan 0.000 0.426 70 A N 0.054 122.740 122.820 -0.223 0.000 2.015 70 A HA -0.186 4.102 4.320 -0.053 0.000 0.219 70 A C 2.011 179.591 177.584 -0.007 0.000 1.163 70 A CA 1.923 53.860 52.037 -0.167 0.000 0.646 70 A CB -0.239 18.660 19.000 -0.169 0.000 0.806 70 A HN 0.322 nan 8.150 nan 0.000 0.448 71 K N -0.154 120.282 120.400 0.060 0.000 2.281 71 K HA -0.141 4.147 4.320 -0.053 0.000 0.203 71 K C 1.960 178.697 176.600 0.228 0.000 1.046 71 K CA 1.290 57.679 56.287 0.170 0.000 0.938 71 K CB -0.119 32.484 32.500 0.172 0.000 0.737 71 K HN 0.489 nan 8.250 nan 0.000 0.458 72 R N -0.242 120.380 120.500 0.203 0.000 2.236 72 R HA 0.026 4.334 4.340 -0.053 0.000 0.208 72 R C 1.795 178.224 176.300 0.216 0.000 1.036 72 R CA 0.566 56.822 56.100 0.260 0.000 1.001 72 R CB 0.111 30.651 30.300 0.401 0.000 0.896 72 R HN 0.223 nan 8.270 nan 0.000 0.464 73 L N 0.261 121.573 121.223 0.148 0.000 2.513 73 L HA 0.223 4.531 4.340 -0.053 0.000 0.222 73 L C 1.011 177.918 176.870 0.062 0.000 1.096 73 L CA -0.206 54.705 54.840 0.118 0.000 0.857 73 L CB 0.365 42.475 42.059 0.085 0.000 1.026 73 L HN 0.093 nan 8.230 nan 0.000 0.469 74 I N 0.738 121.332 120.570 0.040 0.000 2.556 74 I HA 0.121 4.259 4.170 -0.053 0.000 0.284 74 I C 1.280 177.333 176.117 -0.106 0.000 1.114 74 I CA 0.846 62.144 61.300 -0.003 0.000 1.418 74 I CB 0.708 38.733 38.000 0.042 0.000 1.394 74 I HN 0.353 nan 8.210 nan 0.000 0.552 75 G N 5.949 114.696 108.800 -0.088 0.000 2.148 75 G HA2 -0.223 3.705 3.960 -0.053 0.000 0.254 75 G HA3 -0.223 3.705 3.960 -0.053 0.000 0.254 75 G C 0.198 175.043 174.900 -0.091 0.000 0.981 75 G CA -0.299 44.724 45.100 -0.128 0.000 0.670 75 G HN 0.561 nan 8.290 nan 0.000 0.528 76 R N -0.178 120.300 120.500 -0.037 0.000 2.732 76 R HA 0.593 4.901 4.340 -0.053 0.000 0.278 76 R C 0.478 176.802 176.300 0.041 0.000 0.976 76 R CA -0.879 55.219 56.100 -0.005 0.000 0.963 76 R CB 1.096 31.404 30.300 0.014 0.000 1.150 76 R HN 0.289 nan 8.270 nan 0.000 0.478 77 R N 0.597 121.124 120.500 0.046 0.000 2.531 77 R HA 0.120 4.428 4.340 -0.053 0.000 0.273 77 R C 1.097 177.478 176.300 0.135 0.000 1.070 77 R CA -0.272 55.884 56.100 0.093 0.000 1.112 77 R CB 0.432 30.775 30.300 0.071 0.000 1.049 77 R HN 0.534 nan 8.270 nan 0.000 0.508 78 F N 1.538 121.513 119.950 0.043 0.000 2.171 78 F HA -0.161 4.335 4.527 -0.051 0.000 0.300 78 F C 1.085 176.904 175.800 0.032 0.000 1.090 78 F CA 1.623 59.653 58.000 0.049 0.000 1.293 78 F CB 0.242 39.272 39.000 0.050 0.000 1.013 78 F HN 0.495 nan 8.300 nan 0.000 0.486 79 D N 0.784 121.314 120.400 0.218 0.000 2.332 79 D HA -0.018 4.590 4.640 -0.053 0.000 0.244 79 D C -0.300 176.004 176.300 0.007 0.000 1.136 79 D CA 0.369 54.431 54.000 0.104 0.000 0.884 79 D CB -0.708 40.174 40.800 0.137 0.000 0.906 79 D HN 0.276 nan 8.370 nan 0.000 0.520 80 D N -0.129 120.257 120.400 -0.024 0.000 2.351 80 D HA 0.179 4.787 4.640 -0.053 0.000 0.251 80 D C 1.317 177.572 176.300 -0.074 0.000 1.137 80 D CA -0.156 53.822 54.000 -0.036 0.000 0.879 80 D CB 1.433 42.219 40.800 -0.022 0.000 1.181 80 D HN -0.051 nan 8.370 nan 0.000 0.448 81 A N 2.650 125.436 122.820 -0.057 0.000 1.903 81 A HA -0.214 4.074 4.320 -0.053 0.000 0.219 81 A C 2.205 179.733 177.584 -0.093 0.000 1.191 81 A CA 1.478 53.472 52.037 -0.072 0.000 0.638 81 A CB -0.653 18.317 19.000 -0.050 0.000 0.823 81 A HN 0.490 nan 8.150 nan 0.000 0.451 82 V N -0.475 119.399 119.914 -0.065 0.000 2.343 82 V HA -0.243 3.845 4.120 -0.053 0.000 0.247 82 V C 2.573 178.613 176.094 -0.091 0.000 1.051 82 V CA 1.981 64.249 62.300 -0.053 0.000 1.036 82 V CB -0.768 31.055 31.823 -0.001 0.000 0.654 82 V HN 0.399 nan 8.190 nan 0.000 0.451 83 V N -0.421 119.439 119.914 -0.090 0.000 2.295 83 V HA -0.256 3.832 4.120 -0.053 0.000 0.246 83 V C 2.588 178.535 176.094 -0.244 0.000 1.049 83 V CA 1.828 64.061 62.300 -0.112 0.000 1.024 83 V CB -0.674 31.066 31.823 -0.139 0.000 0.648 83 V HN 0.530 nan 8.190 nan 0.000 0.447 84 Q N -0.544 119.093 119.800 -0.272 0.000 2.079 84 Q HA -0.143 4.165 4.340 -0.053 0.000 0.200 84 Q C 2.551 178.386 176.000 -0.275 0.000 0.974 84 Q CA 1.824 57.455 55.803 -0.286 0.000 0.840 84 Q CB -0.718 27.887 28.738 -0.221 0.000 0.898 84 Q HN 0.589 nan 8.270 nan 0.000 0.430 85 S N 1.092 116.633 115.700 -0.266 0.000 2.353 85 S HA -0.161 4.277 4.470 -0.053 0.000 0.222 85 S C 1.357 175.639 174.600 -0.531 0.000 1.035 85 S CA 1.618 59.623 58.200 -0.325 0.000 1.025 85 S CB -0.088 62.950 63.200 -0.271 0.000 0.902 85 S HN 0.279 nan 8.310 nan 0.000 0.440 86 D N 0.683 120.719 120.400 -0.607 0.000 2.183 86 D HA -0.000 4.608 4.640 -0.053 0.000 0.203 86 D C 1.951 177.422 176.300 -1.383 0.000 0.969 86 D CA 0.718 54.113 54.000 -1.010 0.000 0.842 86 D CB -0.357 39.922 40.800 -0.869 0.000 0.957 86 D HN 0.413 nan 8.370 nan 0.000 0.484 87 M N 0.459 119.518 119.600 -0.901 0.000 2.108 87 M HA -0.248 4.200 4.480 -0.053 0.000 0.257 87 M C 2.112 178.175 176.300 -0.395 0.000 1.071 87 M CA 1.444 56.426 55.300 -0.530 0.000 1.093 87 M CB -0.181 32.290 32.600 -0.215 0.000 1.345 87 M HN -0.073 nan 8.290 nan 0.000 0.403 88 K N -0.528 119.682 120.400 -0.317 0.000 2.152 88 K HA -0.229 4.059 4.320 -0.053 0.000 0.206 88 K C 1.434 178.011 176.600 -0.039 0.000 1.048 88 K CA 1.737 57.955 56.287 -0.115 0.000 0.933 88 K CB -0.097 32.383 32.500 -0.033 0.000 0.721 88 K HN 0.385 nan 8.250 nan 0.000 0.447 89 H N -1.051 117.751 119.070 -0.447 0.000 2.502 89 H HA 0.050 4.573 4.556 -0.055 0.000 0.283 89 H C -0.155 175.047 175.328 -0.211 0.000 1.015 89 H CA 0.427 56.267 56.048 -0.348 0.000 1.298 89 H CB -0.009 29.500 29.762 -0.421 0.000 1.411 89 H HN 0.199 nan 8.280 nan 0.000 0.556 90 W N 2.201 123.406 121.300 -0.157 0.000 2.316 90 W HA 0.224 4.852 4.660 -0.052 0.000 0.321 90 W C -1.377 174.925 176.519 -0.362 0.000 1.203 90 W CA -2.573 54.495 57.345 -0.461 0.000 1.214 90 W CB 0.231 28.941 29.460 -1.251 0.000 1.169 90 W HN 0.066 nan 8.180 nan 0.000 0.561 91 P HA -0.042 nan 4.420 nan 0.000 0.235 91 P C 0.151 177.507 177.300 0.092 0.000 1.177 91 P CA 0.584 63.741 63.100 0.096 0.000 0.785 91 P CB 0.108 31.944 31.700 0.227 0.000 0.885 92 F N -0.686 119.345 119.950 0.135 0.000 2.370 92 F HA 0.593 5.088 4.527 -0.053 0.000 0.324 92 F C 0.444 176.294 175.800 0.083 0.000 1.116 92 F CA -1.968 56.072 58.000 0.067 0.000 1.123 92 F CB 0.107 39.094 39.000 -0.022 0.000 1.238 92 F HN -0.333 nan 8.300 nan 0.000 0.536 93 M N 2.703 122.476 119.600 0.287 0.000 2.188 93 M HA 0.557 5.005 4.480 -0.053 0.000 0.357 93 M C -1.642 174.814 176.300 0.261 0.000 1.204 93 M CA -0.657 54.758 55.300 0.192 0.000 1.095 93 M CB 1.247 33.924 32.600 0.128 0.000 1.604 93 M HN 0.554 nan 8.290 nan 0.000 0.464 94 V N 6.339 126.399 119.914 0.243 0.000 2.357 94 V HA 0.474 4.562 4.120 -0.053 0.000 0.284 94 V C -0.156 176.127 176.094 0.315 0.000 1.018 94 V CA -0.732 61.741 62.300 0.288 0.000 0.841 94 V CB 1.194 33.220 31.823 0.338 0.000 0.991 94 V HN 0.746 nan 8.190 nan 0.000 0.437 95 V N 2.025 122.071 119.914 0.221 0.000 3.093 95 V HA 0.699 4.787 4.120 -0.053 0.000 0.320 95 V C -0.175 175.893 176.094 -0.042 0.000 1.093 95 V CA -0.896 61.465 62.300 0.102 0.000 1.016 95 V CB 2.109 33.917 31.823 -0.024 0.000 1.096 95 V HN 0.691 nan 8.190 nan 0.000 0.452 96 N N 1.709 120.135 118.700 -0.458 0.000 2.457 96 N HA 0.301 5.009 4.740 -0.053 0.000 0.250 96 N C -1.335 173.991 175.510 -0.307 0.000 0.982 96 N CA -0.085 52.535 53.050 -0.717 0.000 0.941 96 N CB 1.015 38.730 38.487 -1.286 0.000 1.120 96 N HN 0.911 nan 8.380 nan 0.000 0.505 97 D N 2.964 123.278 120.400 -0.144 0.000 2.479 97 D HA 0.382 4.990 4.640 -0.053 0.000 0.247 97 D C -0.150 176.153 176.300 0.005 0.000 1.119 97 D CA -0.327 53.638 54.000 -0.058 0.000 0.922 97 D CB -0.042 40.741 40.800 -0.028 0.000 1.014 97 D HN 0.631 nan 8.370 nan 0.000 0.510 98 A N 2.863 125.657 122.820 -0.043 0.000 2.687 98 A HA 0.064 4.352 4.320 -0.053 0.000 0.299 98 A C 1.487 179.077 177.584 0.011 0.000 1.497 98 A CA 1.472 53.499 52.037 -0.017 0.000 0.751 98 A CB -1.943 17.061 19.000 0.006 0.000 1.048 98 A HN 1.571 nan 8.150 nan 0.000 0.464 99 G N -1.939 106.863 108.800 0.002 0.000 2.141 99 G HA2 -0.213 3.715 3.960 -0.053 0.000 0.242 99 G HA3 -0.213 3.715 3.960 -0.053 0.000 0.242 99 G C -0.017 174.961 174.900 0.130 0.000 0.982 99 G CA 0.567 45.709 45.100 0.070 0.000 0.662 99 G HN 1.375 nan 8.290 nan 0.000 0.527 100 R N 0.753 121.338 120.500 0.143 0.000 2.480 100 R HA 0.430 4.738 4.340 -0.053 0.000 0.306 100 R C -2.737 173.730 176.300 0.278 0.000 0.958 100 R CA -1.957 54.271 56.100 0.213 0.000 0.861 100 R CB 2.518 32.967 30.300 0.247 0.000 1.171 100 R HN 0.108 nan 8.270 nan 0.000 0.445 101 P HA 0.075 nan 4.420 nan 0.000 0.268 101 P C -0.810 176.639 177.300 0.248 0.000 1.205 101 P CA 0.093 63.407 63.100 0.357 0.000 0.771 101 P CB 1.042 32.913 31.700 0.285 0.000 0.858 102 K N 0.801 121.294 120.400 0.155 0.000 2.433 102 K HA 0.554 4.842 4.320 -0.053 0.000 0.252 102 K C -0.865 175.764 176.600 0.050 0.000 1.015 102 K CA -1.148 55.139 56.287 0.000 0.000 0.860 102 K CB 2.526 34.905 32.500 -0.202 0.000 1.359 102 K HN 0.295 nan 8.250 nan 0.000 0.452 103 V N -0.938 118.975 119.914 -0.002 0.000 2.448 103 V HA 0.430 4.518 4.120 -0.053 0.000 0.295 103 V C -0.670 175.405 176.094 -0.032 0.000 1.025 103 V CA -0.792 61.528 62.300 0.033 0.000 0.859 103 V CB 1.477 33.260 31.823 -0.067 0.000 0.988 103 V HN 0.705 nan 8.190 nan 0.000 0.431 104 Q N 2.906 122.712 119.800 0.010 0.000 2.278 104 Q HA 0.718 5.026 4.340 -0.053 0.000 0.257 104 Q C -0.676 175.312 176.000 -0.020 0.000 0.928 104 Q CA -0.480 55.291 55.803 -0.054 0.000 0.932 104 Q CB 1.942 30.662 28.738 -0.029 0.000 1.221 104 Q HN 1.118 nan 8.270 nan 0.000 0.434 105 V N 0.264 120.122 119.914 -0.094 0.000 3.130 105 V HA 0.566 4.654 4.120 -0.053 0.000 0.310 105 V C -1.092 174.979 176.094 -0.037 0.000 1.158 105 V CA -1.066 61.204 62.300 -0.051 0.000 1.029 105 V CB 2.285 34.025 31.823 -0.138 0.000 1.057 105 V HN 0.586 nan 8.190 nan 0.000 0.436 106 E N 2.197 122.426 120.200 0.048 0.000 2.115 106 E HA 0.420 4.738 4.350 -0.053 0.000 0.282 106 E C -1.663 175.056 176.600 0.198 0.000 0.987 106 E CA -0.098 56.352 56.400 0.083 0.000 0.797 106 E CB 1.390 31.142 29.700 0.087 0.000 1.086 106 E HN 0.763 nan 8.360 nan 0.000 0.397 107 Y N 2.545 122.851 120.300 0.010 0.000 2.327 107 Y HA 0.178 4.696 4.550 -0.053 0.000 0.325 107 Y C -0.176 175.769 175.900 0.075 0.000 0.999 107 Y CA -1.585 56.570 58.100 0.093 0.000 1.195 107 Y CB 0.550 39.058 38.460 0.080 0.000 1.132 107 Y HN 0.537 nan 8.280 nan 0.000 0.455 108 K N 4.624 124.981 120.400 -0.070 0.000 3.096 108 K HA -0.224 4.064 4.320 -0.053 0.000 0.266 108 K C 0.949 177.492 176.600 -0.095 0.000 1.043 108 K CA 0.940 57.117 56.287 -0.183 0.000 0.758 108 K CB -1.606 30.632 32.500 -0.437 0.000 1.260 108 K HN 1.344 nan 8.250 nan 0.000 0.481 109 G N -0.523 108.265 108.800 -0.020 0.000 2.320 109 G HA2 -0.337 3.591 3.960 -0.053 0.000 0.242 109 G HA3 -0.337 3.591 3.960 -0.053 0.000 0.242 109 G C -0.069 174.820 174.900 -0.017 0.000 1.033 109 G CA 0.589 45.682 45.100 -0.013 0.000 0.620 109 G HN 0.458 nan 8.290 nan 0.000 0.517 110 E N 1.156 121.335 120.200 -0.035 0.000 2.231 110 E HA 0.543 4.861 4.350 -0.053 0.000 0.277 110 E C -0.060 176.523 176.600 -0.029 0.000 0.999 110 E CA -0.261 56.115 56.400 -0.039 0.000 0.827 110 E CB 1.062 30.726 29.700 -0.060 0.000 1.101 110 E HN 0.122 nan 8.360 nan 0.000 0.393 111 T N 3.649 118.176 114.554 -0.045 0.000 2.916 111 T HA 0.151 4.469 4.350 -0.053 0.000 0.303 111 T C -0.073 174.550 174.700 -0.128 0.000 1.025 111 T CA -0.070 61.989 62.100 -0.069 0.000 1.142 111 T CB 0.293 69.121 68.868 -0.067 0.000 0.947 111 T HN 0.139 nan 8.240 nan 0.000 0.544 112 K N 1.763 122.046 120.400 -0.195 0.000 2.502 112 K HA 0.545 4.833 4.320 -0.053 0.000 0.257 112 K C -0.643 175.641 176.600 -0.526 0.000 0.938 112 K CA -0.719 55.337 56.287 -0.384 0.000 0.819 112 K CB 2.383 34.649 32.500 -0.390 0.000 1.333 112 K HN 0.719 nan 8.250 nan 0.000 0.434 113 S N 1.350 116.625 115.700 -0.709 0.000 2.536 113 S HA 0.827 5.265 4.470 -0.053 0.000 0.298 113 S C -0.854 173.167 174.600 -0.964 0.000 1.083 113 S CA -0.664 57.153 58.200 -0.639 0.000 0.995 113 S CB 0.825 63.785 63.200 -0.401 0.000 1.058 113 S HN 0.369 nan 8.310 nan 0.000 0.488 114 F N 0.750 120.546 119.950 -0.257 0.000 2.576 114 F HA 0.520 5.015 4.527 -0.054 0.000 0.313 114 F C -0.587 175.096 175.800 -0.194 0.000 1.078 114 F CA -1.066 56.806 58.000 -0.213 0.000 0.921 114 F CB 1.268 40.186 39.000 -0.136 0.000 1.232 114 F HN 0.561 nan 8.300 nan 0.000 0.459 115 Y N 2.300 122.694 120.300 0.157 0.000 2.314 115 Y HA 0.194 4.712 4.550 -0.054 0.000 0.334 115 Y C -1.474 174.464 175.900 0.063 0.000 1.266 115 Y CA -1.584 56.566 58.100 0.083 0.000 1.391 115 Y CB 0.150 38.646 38.460 0.061 0.000 1.306 115 Y HN 0.340 nan 8.280 nan 0.000 0.558 116 P HA -0.172 nan 4.420 nan 0.000 0.218 116 P C 1.046 178.387 177.300 0.067 0.000 1.149 116 P CA 1.679 64.831 63.100 0.086 0.000 0.817 116 P CB 0.224 31.969 31.700 0.074 0.000 0.785 117 E N 0.562 120.816 120.200 0.090 0.000 2.347 117 E HA -0.168 4.150 4.350 -0.053 0.000 0.196 117 E C 1.429 178.063 176.600 0.057 0.000 1.008 117 E CA 1.072 57.505 56.400 0.055 0.000 0.852 117 E CB -0.733 28.985 29.700 0.031 0.000 0.783 117 E HN 0.363 nan 8.360 nan 0.000 0.505 118 E N 0.874 121.136 120.200 0.104 0.000 2.112 118 E HA -0.057 4.261 4.350 -0.053 0.000 0.190 118 E C 2.275 178.861 176.600 -0.023 0.000 0.979 118 E CA 0.980 57.428 56.400 0.081 0.000 0.814 118 E CB 0.153 29.973 29.700 0.201 0.000 0.762 118 E HN 0.068 nan 8.360 nan 0.000 0.460 119 V N 0.936 120.829 119.914 -0.036 0.000 2.295 119 V HA -0.237 3.851 4.120 -0.053 0.000 0.246 119 V C 2.207 178.245 176.094 -0.094 0.000 1.049 119 V CA 1.844 64.076 62.300 -0.113 0.000 1.024 119 V CB -0.385 31.360 31.823 -0.130 0.000 0.648 119 V HN 0.186 nan 8.190 nan 0.000 0.447 120 S N 0.498 116.169 115.700 -0.049 0.000 2.423 120 S HA -0.167 4.271 4.470 -0.053 0.000 0.231 120 S C 2.219 176.804 174.600 -0.026 0.000 1.014 120 S CA 1.501 59.683 58.200 -0.029 0.000 0.965 120 S CB -0.329 62.874 63.200 0.005 0.000 0.785 120 S HN 0.820 nan 8.310 nan 0.000 0.495 121 S N 1.667 117.353 115.700 -0.024 0.000 2.402 121 S HA -0.029 4.409 4.470 -0.053 0.000 0.229 121 S C 1.816 176.388 174.600 -0.045 0.000 1.021 121 S CA 0.858 59.044 58.200 -0.022 0.000 0.974 121 S CB -0.445 62.751 63.200 -0.006 0.000 0.800 121 S HN 0.462 nan 8.310 nan 0.000 0.484 122 M N 0.869 120.420 119.600 -0.081 0.000 2.156 122 M HA 0.009 4.457 4.480 -0.053 0.000 0.264 122 M C 2.261 178.506 176.300 -0.093 0.000 1.067 122 M CA 1.106 56.339 55.300 -0.112 0.000 1.131 122 M CB -0.622 31.865 32.600 -0.188 0.000 1.368 122 M HN 0.220 nan 8.290 nan 0.000 0.416 123 V N 1.047 120.913 119.914 -0.080 0.000 2.295 123 V HA -0.254 3.834 4.120 -0.053 0.000 0.246 123 V C 2.330 178.405 176.094 -0.031 0.000 1.049 123 V CA 1.676 63.944 62.300 -0.052 0.000 1.024 123 V CB -0.677 31.124 31.823 -0.037 0.000 0.648 123 V HN 0.455 nan 8.190 nan 0.000 0.447 124 L N -0.457 120.751 121.223 -0.026 0.000 2.056 124 L HA -0.162 4.146 4.340 -0.053 0.000 0.207 124 L C 2.659 179.521 176.870 -0.014 0.000 1.078 124 L CA 1.878 56.710 54.840 -0.013 0.000 0.749 124 L CB -0.889 41.166 42.059 -0.007 0.000 0.901 124 L HN 0.355 nan 8.230 nan 0.000 0.433 125 T N -0.649 113.892 114.554 -0.022 0.000 2.720 125 T HA -0.242 4.077 4.350 -0.053 0.000 0.268 125 T C 1.888 176.576 174.700 -0.020 0.000 1.037 125 T CA 1.615 63.703 62.100 -0.021 0.000 1.144 125 T CB -0.102 68.748 68.868 -0.030 0.000 0.864 125 T HN 0.092 nan 8.240 nan 0.000 0.444 126 K N 1.121 121.503 120.400 -0.030 0.000 2.002 126 K HA -0.014 4.274 4.320 -0.053 0.000 0.209 126 K C 2.131 178.724 176.600 -0.011 0.000 1.048 126 K CA 1.352 57.623 56.287 -0.027 0.000 0.930 126 K CB -0.421 32.056 32.500 -0.038 0.000 0.714 126 K HN 0.116 nan 8.250 nan 0.000 0.438 127 M N 1.192 120.788 119.600 -0.007 0.000 2.149 127 M HA -0.129 4.319 4.480 -0.053 0.000 0.261 127 M C 2.059 178.363 176.300 0.005 0.000 1.064 127 M CA 1.637 56.938 55.300 0.002 0.000 1.102 127 M CB -1.072 31.530 32.600 0.004 0.000 1.369 127 M HN 0.227 nan 8.290 nan 0.000 0.408 128 K N 0.748 121.150 120.400 0.003 0.000 2.026 128 K HA -0.186 4.103 4.320 -0.053 0.000 0.208 128 K C 1.802 178.410 176.600 0.013 0.000 1.048 128 K CA 1.651 57.943 56.287 0.008 0.000 0.929 128 K CB -0.011 32.491 32.500 0.004 0.000 0.713 128 K HN 0.392 nan 8.250 nan 0.000 0.439 129 E N 0.539 120.744 120.200 0.009 0.000 2.153 129 E HA -0.163 4.155 4.350 -0.053 0.000 0.194 129 E C 2.042 178.656 176.600 0.024 0.000 0.988 129 E CA 1.214 57.622 56.400 0.013 0.000 0.811 129 E CB -0.072 29.631 29.700 0.004 0.000 0.746 129 E HN 0.356 nan 8.360 nan 0.000 0.466 130 I N 1.002 121.585 120.570 0.022 0.000 2.179 130 I HA -0.294 3.844 4.170 -0.053 0.000 0.242 130 I C 2.534 178.687 176.117 0.059 0.000 1.088 130 I CA 1.057 62.374 61.300 0.030 0.000 1.357 130 I CB -0.356 37.651 38.000 0.012 0.000 1.051 130 I HN 0.112 nan 8.210 nan 0.000 0.409 131 A N 0.375 123.228 122.820 0.055 0.000 1.933 131 A HA -0.220 4.068 4.320 -0.053 0.000 0.218 131 A C 2.189 179.841 177.584 0.114 0.000 1.175 131 A CA 1.680 53.773 52.037 0.093 0.000 0.628 131 A CB -0.560 18.475 19.000 0.058 0.000 0.814 131 A HN 0.469 nan 8.150 nan 0.000 0.444 132 E N -0.361 119.878 120.200 0.065 0.000 2.152 132 E HA -0.041 4.277 4.350 -0.053 0.000 0.192 132 E C 2.262 178.888 176.600 0.042 0.000 0.983 132 E CA 0.762 57.187 56.400 0.042 0.000 0.818 132 E CB -0.238 29.477 29.700 0.024 0.000 0.758 132 E HN 0.626 nan 8.360 nan 0.000 0.467 133 A N 0.729 123.586 122.820 0.061 0.000 1.930 133 A HA -0.191 4.097 4.320 -0.053 0.000 0.217 133 A C 1.993 179.629 177.584 0.087 0.000 1.175 133 A CA 1.143 53.215 52.037 0.058 0.000 0.627 133 A CB -0.558 18.477 19.000 0.058 0.000 0.815 133 A HN 0.393 nan 8.150 nan 0.000 0.443 134 Y N 0.082 120.379 120.300 -0.005 0.000 2.286 134 Y HA 0.055 4.573 4.550 -0.052 0.000 0.293 134 Y C 1.719 177.619 175.900 -0.001 0.000 1.124 134 Y CA 1.522 59.619 58.100 -0.004 0.000 1.178 134 Y CB -0.123 38.332 38.460 -0.007 0.000 1.010 134 Y HN 0.170 nan 8.280 nan 0.000 0.536 135 L N -0.738 120.424 121.223 -0.102 0.000 2.375 135 L HA 0.187 4.495 4.340 -0.053 0.000 0.215 135 L C 1.838 178.629 176.870 -0.132 0.000 1.108 135 L CA 0.780 55.511 54.840 -0.182 0.000 0.830 135 L CB -0.482 41.556 42.059 -0.035 0.000 0.959 135 L HN 0.453 nan 8.230 nan 0.000 0.457 136 G N 1.107 109.859 108.800 -0.079 0.000 2.148 136 G HA2 -0.289 3.640 3.960 -0.053 0.000 0.254 136 G HA3 -0.289 3.640 3.960 -0.053 0.000 0.254 136 G C 0.183 175.062 174.900 -0.035 0.000 0.981 136 G CA 0.834 45.900 45.100 -0.057 0.000 0.670 136 G HN 0.501 nan 8.290 nan 0.000 0.528 137 K N -1.377 119.007 120.400 -0.026 0.000 2.499 137 K HA 0.729 5.017 4.320 -0.053 0.000 0.277 137 K C -0.099 176.498 176.600 -0.005 0.000 1.025 137 K CA -0.412 55.866 56.287 -0.015 0.000 0.900 137 K CB 0.604 33.093 32.500 -0.018 0.000 1.494 137 K HN 0.403 nan 8.250 nan 0.000 0.442 138 T N -0.767 113.785 114.554 -0.002 0.000 2.907 138 T HA 0.352 4.670 4.350 -0.053 0.000 0.298 138 T C 0.146 174.848 174.700 0.004 0.000 1.017 138 T CA -0.717 61.385 62.100 0.003 0.000 1.118 138 T CB 0.921 69.791 68.868 0.002 0.000 0.948 138 T HN 0.304 nan 8.240 nan 0.000 0.531 139 V N 3.293 123.212 119.914 0.008 0.000 2.483 139 V HA 0.464 4.552 4.120 -0.053 0.000 0.295 139 V C 0.660 176.758 176.094 0.007 0.000 1.035 139 V CA -0.441 61.864 62.300 0.009 0.000 0.896 139 V CB 1.678 33.511 31.823 0.016 0.000 0.986 139 V HN 1.215 nan 8.190 nan 0.000 0.447 140 T N 1.794 116.351 114.554 0.006 0.000 3.280 140 T HA 0.140 4.458 4.350 -0.053 0.000 0.256 140 T C 0.601 175.303 174.700 0.005 0.000 0.995 140 T CA -0.210 61.893 62.100 0.005 0.000 1.144 140 T CB 0.162 69.032 68.868 0.004 0.000 1.140 140 T HN 0.522 nan 8.240 nan 0.000 0.423 141 N N 2.487 121.189 118.700 0.004 0.000 2.475 141 N HA 0.582 5.290 4.740 -0.053 0.000 0.267 141 N C -0.681 174.831 175.510 0.003 0.000 1.169 141 N CA 0.112 53.164 53.050 0.003 0.000 0.947 141 N CB 1.041 39.529 38.487 0.002 0.000 1.061 141 N HN 0.518 nan 8.380 nan 0.000 0.466 142 A N 1.599 124.420 122.820 0.002 0.000 2.549 142 A HA 0.557 4.845 4.320 -0.053 0.000 0.297 142 A C -0.877 176.705 177.584 -0.003 0.000 1.061 142 A CA -0.652 51.385 52.037 0.000 0.000 0.690 142 A CB 1.278 20.279 19.000 0.001 0.000 1.287 142 A HN 0.326 nan 8.150 nan 0.000 0.402 143 V N 1.755 121.665 119.914 -0.007 0.000 2.394 143 V HA 0.512 4.600 4.120 -0.053 0.000 0.282 143 V C -0.290 175.796 176.094 -0.013 0.000 1.031 143 V CA -0.298 61.995 62.300 -0.012 0.000 0.881 143 V CB 1.375 33.187 31.823 -0.018 0.000 0.982 143 V HN 0.680 nan 8.190 nan 0.000 0.451 144 V N 4.138 124.044 119.914 -0.014 0.000 2.628 144 V HA 0.617 4.705 4.120 -0.053 0.000 0.306 144 V C 0.291 176.364 176.094 -0.033 0.000 1.045 144 V CA -0.539 61.751 62.300 -0.017 0.000 0.905 144 V CB 2.363 34.183 31.823 -0.006 0.000 0.997 144 V HN 0.985 nan 8.190 nan 0.000 0.436 145 T N 1.217 115.740 114.554 -0.052 0.000 2.943 145 T HA 0.872 5.190 4.350 -0.053 0.000 0.284 145 T C -0.470 174.142 174.700 -0.146 0.000 1.015 145 T CA -0.602 61.444 62.100 -0.091 0.000 1.042 145 T CB 1.794 70.608 68.868 -0.091 0.000 1.055 145 T HN 1.036 nan 8.240 nan 0.000 0.500 146 V N -2.370 117.406 119.914 -0.231 0.000 3.159 146 V HA 0.777 4.865 4.120 -0.053 0.000 0.308 146 V C -3.267 172.466 176.094 -0.602 0.000 1.190 146 V CA -3.231 58.785 62.300 -0.474 0.000 1.037 146 V CB 1.426 33.051 31.823 -0.330 0.000 1.060 146 V HN 0.708 nan 8.190 nan 0.000 0.437 147 P HA 0.306 nan 4.420 nan 0.000 0.269 147 P C 0.707 177.605 177.300 -0.671 0.000 1.209 147 P CA 0.551 63.112 63.100 -0.899 0.000 0.776 147 P CB 1.024 31.836 31.700 -1.479 0.000 0.876 148 A N 2.998 125.579 122.820 -0.397 0.000 1.972 148 A HA -0.217 4.071 4.320 -0.053 0.000 0.219 148 A C 1.627 179.167 177.584 -0.074 0.000 1.169 148 A CA 1.699 53.635 52.037 -0.168 0.000 0.635 148 A CB -1.738 17.225 19.000 -0.062 0.000 0.810 148 A HN 0.755 nan 8.150 nan 0.000 0.446 149 Y N -3.651 116.673 120.300 0.041 0.000 2.583 149 Y HA 0.386 4.905 4.550 -0.052 0.000 0.293 149 Y C 0.311 176.339 175.900 0.213 0.000 1.157 149 Y CA -1.529 56.628 58.100 0.094 0.000 1.315 149 Y CB -0.807 37.693 38.460 0.066 0.000 1.021 149 Y HN 0.071 nan 8.280 nan 0.000 0.536 150 F N 4.313 124.088 119.950 -0.292 0.000 2.608 150 F HA 0.028 4.522 4.527 -0.054 0.000 0.380 150 F C 0.787 176.568 175.800 -0.032 0.000 1.083 150 F CA -0.861 57.057 58.000 -0.136 0.000 1.266 150 F CB -0.150 38.737 39.000 -0.188 0.000 1.076 150 F HN 0.331 nan 8.300 nan 0.000 0.574 151 N N 1.604 120.329 118.700 0.041 0.000 2.364 151 N HA 0.070 4.778 4.740 -0.053 0.000 0.264 151 N C 0.531 176.034 175.510 -0.011 0.000 1.263 151 N CA -0.382 52.675 53.050 0.012 0.000 0.959 151 N CB 0.273 38.750 38.487 -0.017 0.000 1.204 151 N HN 0.377 nan 8.380 nan 0.000 0.550 152 D N -0.546 119.851 120.400 -0.005 0.000 2.149 152 D HA -0.124 4.484 4.640 -0.053 0.000 0.198 152 D C 1.449 177.730 176.300 -0.032 0.000 0.990 152 D CA 1.485 55.481 54.000 -0.007 0.000 0.839 152 D CB -0.404 40.394 40.800 -0.003 0.000 0.948 152 D HN 0.588 nan 8.370 nan 0.000 0.460 153 S N 0.426 116.091 115.700 -0.058 0.000 2.402 153 S HA -0.133 4.305 4.470 -0.053 0.000 0.229 153 S C 1.912 176.440 174.600 -0.120 0.000 1.021 153 S CA 0.772 58.927 58.200 -0.075 0.000 0.974 153 S CB -0.097 63.059 63.200 -0.074 0.000 0.800 153 S HN 0.370 nan 8.310 nan 0.000 0.484 154 Q N 0.599 120.273 119.800 -0.209 0.000 2.096 154 Q HA 0.099 4.407 4.340 -0.053 0.000 0.197 154 Q C 2.398 178.328 176.000 -0.116 0.000 0.964 154 Q CA 0.695 56.267 55.803 -0.384 0.000 0.838 154 Q CB -0.056 28.046 28.738 -1.061 0.000 0.906 154 Q HN 0.440 nan 8.270 nan 0.000 0.444 155 R N 0.266 120.770 120.500 0.007 0.000 2.075 155 R HA -0.169 4.139 4.340 -0.053 0.000 0.232 155 R C 2.270 178.596 176.300 0.043 0.000 1.126 155 R CA 1.339 57.497 56.100 0.098 0.000 0.963 155 R CB -0.132 30.217 30.300 0.082 0.000 0.858 155 R HN 0.113 nan 8.270 nan 0.000 0.435 156 Q N 0.805 120.608 119.800 0.005 0.000 2.119 156 Q HA -0.046 4.262 4.340 -0.053 0.000 0.201 156 Q C 1.872 177.867 176.000 -0.008 0.000 0.972 156 Q CA 1.915 57.715 55.803 -0.005 0.000 0.847 156 Q CB -0.184 28.543 28.738 -0.018 0.000 0.903 156 Q HN 0.332 nan 8.270 nan 0.000 0.433 157 A N -0.911 121.898 122.820 -0.020 0.000 1.930 157 A HA -0.129 4.159 4.320 -0.053 0.000 0.217 157 A C 2.240 179.835 177.584 0.018 0.000 1.175 157 A CA 1.818 53.845 52.037 -0.017 0.000 0.627 157 A CB -0.843 18.133 19.000 -0.040 0.000 0.815 157 A HN 0.468 nan 8.150 nan 0.000 0.443 158 T N -0.394 114.192 114.554 0.054 0.000 2.821 158 T HA -0.115 4.203 4.350 -0.053 0.000 0.267 158 T C 1.963 176.688 174.700 0.042 0.000 1.046 158 T CA 1.592 63.739 62.100 0.077 0.000 1.139 158 T CB -0.136 68.816 68.868 0.140 0.000 0.871 158 T HN 0.613 nan 8.240 nan 0.000 0.454 159 K N 0.855 121.274 120.400 0.031 0.000 2.057 159 K HA -0.158 4.130 4.320 -0.053 0.000 0.207 159 K C 1.696 178.302 176.600 0.010 0.000 1.049 159 K CA 1.556 57.854 56.287 0.017 0.000 0.931 159 K CB -0.094 32.413 32.500 0.013 0.000 0.714 159 K HN 0.117 nan 8.250 nan 0.000 0.440 160 D N 0.510 120.913 120.400 0.005 0.000 2.144 160 D HA -0.138 4.470 4.640 -0.053 0.000 0.199 160 D C 1.719 178.023 176.300 0.007 0.000 0.984 160 D CA 1.278 55.278 54.000 -0.001 0.000 0.834 160 D CB -0.174 40.617 40.800 -0.015 0.000 0.955 160 D HN 0.372 nan 8.370 nan 0.000 0.465 161 A N 0.582 123.410 122.820 0.013 0.000 1.933 161 A HA -0.010 4.278 4.320 -0.053 0.000 0.218 161 A C 2.356 179.947 177.584 0.011 0.000 1.175 161 A CA 2.003 54.049 52.037 0.016 0.000 0.628 161 A CB -0.998 18.015 19.000 0.022 0.000 0.814 161 A HN 0.305 nan 8.150 nan 0.000 0.444 162 G N -0.879 107.927 108.800 0.011 0.000 2.433 162 G HA2 -0.158 3.770 3.960 -0.053 0.000 0.216 162 G HA3 -0.158 3.770 3.960 -0.053 0.000 0.216 162 G C 1.578 176.482 174.900 0.007 0.000 1.186 162 G CA 1.631 46.735 45.100 0.007 0.000 0.779 162 G HN 0.419 nan 8.290 nan 0.000 0.543 163 T N 1.534 116.092 114.554 0.007 0.000 2.737 163 T HA -0.109 4.209 4.350 -0.053 0.000 0.269 163 T C 2.336 177.042 174.700 0.010 0.000 1.040 163 T CA 1.203 63.308 62.100 0.007 0.000 1.142 163 T CB -0.175 68.697 68.868 0.006 0.000 0.861 163 T HN 0.283 nan 8.240 nan 0.000 0.456 164 I N 1.065 121.642 120.570 0.013 0.000 2.546 164 I HA -0.005 4.133 4.170 -0.053 0.000 0.255 164 I C 2.584 178.709 176.117 0.013 0.000 1.163 164 I CA 0.633 61.944 61.300 0.019 0.000 1.457 164 I CB -0.310 37.706 38.000 0.027 0.000 1.092 164 I HN 0.153 nan 8.210 nan 0.000 0.434 165 A N 0.580 123.404 122.820 0.006 0.000 2.238 165 A HA 0.312 4.600 4.320 -0.053 0.000 0.208 165 A C 1.808 179.394 177.584 0.004 0.000 1.177 165 A CA 0.718 52.756 52.037 0.001 0.000 0.804 165 A CB -0.733 18.265 19.000 -0.003 0.000 0.823 165 A HN 0.556 nan 8.150 nan 0.000 0.482 166 G N -1.314 107.490 108.800 0.007 0.000 2.137 166 G HA2 -0.203 3.725 3.960 -0.053 0.000 0.237 166 G HA3 -0.203 3.725 3.960 -0.053 0.000 0.237 166 G C -0.073 174.831 174.900 0.006 0.000 1.002 166 G CA 0.372 45.477 45.100 0.008 0.000 0.702 166 G HN 0.454 nan 8.290 nan 0.000 0.515 167 L N 0.248 121.475 121.223 0.006 0.000 2.325 167 L HA 0.452 4.760 4.340 -0.053 0.000 0.278 167 L C 0.554 177.427 176.870 0.005 0.000 1.023 167 L CA -0.910 53.933 54.840 0.005 0.000 0.811 167 L CB 1.708 43.770 42.059 0.004 0.000 1.249 167 L HN 0.258 nan 8.230 nan 0.000 0.431 168 N N 1.864 120.566 118.700 0.004 0.000 2.426 168 N HA 0.246 4.954 4.740 -0.053 0.000 0.257 168 N C -1.194 174.318 175.510 0.002 0.000 1.002 168 N CA -0.529 52.523 53.050 0.003 0.000 0.942 168 N CB 1.382 39.871 38.487 0.003 0.000 1.112 168 N HN 0.265 nan 8.380 nan 0.000 0.499 169 V N 6.177 126.092 119.914 0.002 0.000 2.353 169 V HA 0.090 4.178 4.120 -0.053 0.000 0.264 169 V C 1.668 177.763 176.094 0.000 0.000 1.049 169 V CA -0.336 61.965 62.300 0.002 0.000 0.896 169 V CB 0.921 32.746 31.823 0.004 0.000 1.025 169 V HN 0.711 nan 8.190 nan 0.000 0.475 170 L N 3.004 124.227 121.223 -0.002 0.000 2.141 170 L HA 0.021 4.330 4.340 -0.053 0.000 0.209 170 L C 0.945 177.813 176.870 -0.003 0.000 1.094 170 L CA 1.208 56.046 54.840 -0.003 0.000 0.763 170 L CB -0.030 42.026 42.059 -0.005 0.000 0.908 170 L HN 0.698 nan 8.230 nan 0.000 0.437 171 C N -0.937 118.361 119.300 -0.005 0.000 3.284 171 C HA 0.442 4.870 4.460 -0.053 0.000 0.338 171 C C -1.156 173.830 174.990 -0.007 0.000 1.237 171 C CA -0.991 58.023 59.018 -0.005 0.000 1.276 171 C CB 1.643 29.378 27.740 -0.009 0.000 1.601 171 C HN 0.037 nan 8.230 nan 0.000 0.494 172 I N 5.232 125.799 120.570 -0.005 0.000 2.330 172 I HA 0.491 4.629 4.170 -0.053 0.000 0.289 172 I C 0.175 176.279 176.117 -0.022 0.000 1.001 172 I CA 0.018 61.313 61.300 -0.008 0.000 1.193 172 I CB 0.953 38.960 38.000 0.011 0.000 1.345 172 I HN 0.656 nan 8.210 nan 0.000 0.461 173 I N 3.954 124.498 120.570 -0.043 0.000 2.910 173 I HA 0.598 4.736 4.170 -0.053 0.000 0.310 173 I C -0.223 175.835 176.117 -0.099 0.000 1.043 173 I CA -0.937 60.325 61.300 -0.064 0.000 1.053 173 I CB 1.841 39.799 38.000 -0.071 0.000 1.242 173 I HN 0.265 nan 8.210 nan 0.000 0.452 174 N N 2.591 121.220 118.700 -0.117 0.000 2.525 174 N HA 0.128 4.836 4.740 -0.053 0.000 0.271 174 N C 0.424 175.839 175.510 -0.158 0.000 1.194 174 N CA -0.188 52.772 53.050 -0.150 0.000 0.964 174 N CB 1.326 39.733 38.487 -0.133 0.000 1.126 174 N HN 0.706 nan 8.380 nan 0.000 0.452 175 E N 1.463 121.560 120.200 -0.173 0.000 2.051 175 E HA -0.137 4.181 4.350 -0.053 0.000 0.192 175 E C -0.818 175.719 176.600 -0.106 0.000 0.991 175 E CA 1.214 57.533 56.400 -0.135 0.000 0.799 175 E CB -0.517 29.095 29.700 -0.147 0.000 0.748 175 E HN 0.575 nan 8.360 nan 0.000 0.449 176 P HA -0.075 nan 4.420 nan 0.000 0.221 176 P C 1.090 178.311 177.300 -0.131 0.000 1.150 176 P CA 1.272 64.325 63.100 -0.079 0.000 0.800 176 P CB 0.081 31.746 31.700 -0.059 0.000 0.787 177 T N 0.430 114.853 114.554 -0.219 0.000 2.708 177 T HA -0.084 4.234 4.350 -0.053 0.000 0.266 177 T C 2.069 176.548 174.700 -0.368 0.000 1.037 177 T CA 1.800 63.633 62.100 -0.446 0.000 1.146 177 T CB -0.906 67.678 68.868 -0.473 0.000 0.865 177 T HN 0.062 nan 8.240 nan 0.000 0.435 178 A N 1.626 124.323 122.820 -0.205 0.000 1.903 178 A HA -0.045 4.243 4.320 -0.053 0.000 0.219 178 A C 2.633 180.197 177.584 -0.032 0.000 1.191 178 A CA 2.220 54.196 52.037 -0.103 0.000 0.638 178 A CB -1.216 17.745 19.000 -0.064 0.000 0.823 178 A HN 0.536 nan 8.150 nan 0.000 0.451 179 A N -0.542 122.269 122.820 -0.015 0.000 1.933 179 A HA 0.189 4.477 4.320 -0.053 0.000 0.218 179 A C 2.447 180.119 177.584 0.147 0.000 1.175 179 A CA 2.030 54.108 52.037 0.069 0.000 0.628 179 A CB -0.880 18.163 19.000 0.070 0.000 0.814 179 A HN 1.143 nan 8.150 nan 0.000 0.444 180 A N -0.552 122.303 122.820 0.058 0.000 2.014 180 A HA 0.090 4.378 4.320 -0.053 0.000 0.218 180 A C 2.015 179.701 177.584 0.170 0.000 1.163 180 A CA 1.209 53.321 52.037 0.125 0.000 0.652 180 A CB -0.466 18.579 19.000 0.075 0.000 0.808 180 A HN 0.489 nan 8.150 nan 0.000 0.449 181 I N -0.495 120.111 120.570 0.060 0.000 2.333 181 I HA -0.160 3.978 4.170 -0.053 0.000 0.246 181 I C 2.896 179.085 176.117 0.120 0.000 1.106 181 I CA 0.774 62.136 61.300 0.103 0.000 1.411 181 I CB -0.278 37.739 38.000 0.028 0.000 1.082 181 I HN 0.309 nan 8.210 nan 0.000 0.420 182 A N 0.373 123.250 122.820 0.095 0.000 1.958 182 A HA -0.269 4.019 4.320 -0.053 0.000 0.221 182 A C 1.928 179.358 177.584 -0.258 0.000 1.178 182 A CA 1.905 53.929 52.037 -0.021 0.000 0.642 182 A CB -1.001 17.873 19.000 -0.210 0.000 0.816 182 A HN 0.519 nan 8.150 nan 0.000 0.453 183 Y N -0.933 119.349 120.300 -0.030 0.000 2.466 183 Y HA 0.343 4.861 4.550 -0.053 0.000 0.272 183 Y C 1.799 177.717 175.900 0.030 0.000 1.169 183 Y CA 0.204 58.289 58.100 -0.025 0.000 1.285 183 Y CB -0.082 38.364 38.460 -0.024 0.000 1.078 183 Y HN 0.451 nan 8.280 nan 0.000 0.523 184 G N 0.716 109.617 108.800 0.169 0.000 2.225 184 G HA2 -0.312 3.616 3.960 -0.053 0.000 0.267 184 G HA3 -0.312 3.616 3.960 -0.053 0.000 0.267 184 G C 0.932 175.919 174.900 0.144 0.000 1.024 184 G CA 0.563 45.747 45.100 0.140 0.000 0.784 184 G HN 0.478 nan 8.290 nan 0.000 0.507 185 L N 0.086 121.425 121.223 0.193 0.000 2.549 185 L HA 0.009 4.317 4.340 -0.053 0.000 0.229 185 L C 2.127 179.046 176.870 0.081 0.000 1.158 185 L CA 1.559 56.489 54.840 0.150 0.000 0.842 185 L CB -0.228 41.947 42.059 0.193 0.000 0.952 185 L HN 0.501 nan 8.230 nan 0.000 0.452 186 D N -0.974 119.481 120.400 0.091 0.000 2.369 186 D HA -0.056 4.552 4.640 -0.053 0.000 0.211 186 D C 0.818 177.099 176.300 -0.032 0.000 1.077 186 D CA 0.141 54.114 54.000 -0.046 0.000 0.842 186 D CB 0.033 40.818 40.800 -0.025 0.000 0.947 186 D HN 0.164 nan 8.370 nan 0.000 0.509 187 K N 0.560 120.967 120.400 0.011 0.000 3.101 187 K HA 0.289 4.577 4.320 -0.053 0.000 0.229 187 K C -0.474 176.124 176.600 -0.003 0.000 1.232 187 K CA -0.182 56.108 56.287 0.007 0.000 1.210 187 K CB 0.424 32.941 32.500 0.028 0.000 1.284 187 K HN -0.085 nan 8.250 nan 0.000 0.448 188 K N 0.658 121.044 120.400 -0.024 0.000 2.507 188 K HA 0.281 4.570 4.320 -0.053 0.000 0.251 188 K C -0.717 175.857 176.600 -0.043 0.000 0.943 188 K CA -0.698 55.573 56.287 -0.028 0.000 0.794 188 K CB 2.608 35.090 32.500 -0.030 0.000 1.188 188 K HN -0.129 nan 8.250 nan 0.000 0.428 189 V N 2.360 122.253 119.914 -0.035 0.000 2.715 189 V HA 0.605 4.693 4.120 -0.053 0.000 0.299 189 V C 0.834 176.898 176.094 -0.050 0.000 1.054 189 V CA 0.631 62.908 62.300 -0.039 0.000 1.077 189 V CB 0.639 32.445 31.823 -0.028 0.000 0.972 189 V HN 1.029 nan 8.190 nan 0.000 0.484 190 G N 2.724 111.492 108.800 -0.054 0.000 2.371 190 G HA2 0.441 4.369 3.960 -0.053 0.000 0.663 190 G HA3 0.441 4.369 3.960 -0.053 0.000 0.663 190 G C -0.296 174.558 174.900 -0.076 0.000 1.311 190 G CA -0.302 44.761 45.100 -0.062 0.000 0.985 190 G HN 1.410 nan 8.290 nan 0.000 0.566 191 A N -0.144 122.630 122.820 -0.078 0.000 2.577 191 A HA 0.479 4.767 4.320 -0.053 0.000 0.233 191 A C 1.060 178.581 177.584 -0.106 0.000 1.076 191 A CA 1.277 53.267 52.037 -0.079 0.000 0.767 191 A CB -0.193 18.766 19.000 -0.068 0.000 1.017 191 A HN 1.927 nan 8.150 nan 0.000 0.511 192 E N 1.186 121.342 120.200 -0.074 0.000 2.452 192 E HA 0.201 4.519 4.350 -0.053 0.000 0.261 192 E C -0.462 176.087 176.600 -0.085 0.000 0.987 192 E CA 0.151 56.511 56.400 -0.067 0.000 0.926 192 E CB 0.383 30.068 29.700 -0.025 0.000 0.934 192 E HN 0.520 nan 8.360 nan 0.000 0.452 193 R N 3.339 123.795 120.500 -0.073 0.000 2.393 193 R HA 0.273 4.581 4.340 -0.053 0.000 0.310 193 R C -0.753 175.655 176.300 0.180 0.000 0.968 193 R CA -0.671 55.416 56.100 -0.022 0.000 0.867 193 R CB 1.062 31.320 30.300 -0.071 0.000 1.124 193 R HN 0.605 nan 8.270 nan 0.000 0.450 194 N N 1.299 120.267 118.700 0.446 0.000 2.419 194 N HA 0.234 4.942 4.740 -0.053 0.000 0.264 194 N C -1.070 174.534 175.510 0.156 0.000 1.031 194 N CA -0.401 52.782 53.050 0.221 0.000 0.951 194 N CB 1.590 40.143 38.487 0.110 0.000 1.101 194 N HN 0.134 nan 8.380 nan 0.000 0.488 195 V N 3.102 123.084 119.914 0.114 0.000 2.540 195 V HA 0.363 4.451 4.120 -0.053 0.000 0.302 195 V C -0.308 175.819 176.094 0.055 0.000 1.035 195 V CA -0.838 61.507 62.300 0.074 0.000 0.873 195 V CB 1.704 33.591 31.823 0.107 0.000 0.992 195 V HN 0.511 nan 8.190 nan 0.000 0.428 196 L N 5.804 127.032 121.223 0.007 0.000 2.296 196 L HA 0.600 4.908 4.340 -0.053 0.000 0.286 196 L C -0.714 176.176 176.870 0.033 0.000 1.023 196 L CA -0.261 54.601 54.840 0.037 0.000 0.812 196 L CB 0.924 43.011 42.059 0.046 0.000 1.223 196 L HN 0.475 nan 8.230 nan 0.000 0.421 197 I N 5.611 126.218 120.570 0.061 0.000 2.307 197 I HA 0.174 4.312 4.170 -0.053 0.000 0.289 197 I C -0.678 175.514 176.117 0.124 0.000 1.021 197 I CA -0.176 61.164 61.300 0.067 0.000 1.224 197 I CB 0.921 38.937 38.000 0.027 0.000 1.376 197 I HN 0.527 nan 8.210 nan 0.000 0.470 198 F N 6.663 126.630 119.950 0.029 0.000 2.334 198 F HA 0.354 4.845 4.527 -0.061 0.000 0.367 198 F C -0.117 175.770 175.800 0.145 0.000 1.115 198 F CA -0.327 57.738 58.000 0.108 0.000 1.116 198 F CB 0.521 39.605 39.000 0.140 0.000 1.230 198 F HN 0.381 nan 8.300 nan 0.000 0.484 199 D N 6.873 127.247 120.400 -0.043 0.000 2.505 199 D HA 0.267 4.875 4.640 -0.053 0.000 0.250 199 D C -1.846 174.530 176.300 0.126 0.000 1.164 199 D CA -0.374 53.662 54.000 0.060 0.000 0.870 199 D CB 1.520 42.328 40.800 0.012 0.000 1.160 199 D HN 0.527 nan 8.370 nan 0.000 0.549 200 L N 4.784 126.126 121.223 0.198 0.000 2.401 200 L HA 0.666 4.974 4.340 -0.053 0.000 0.263 200 L C 0.460 177.440 176.870 0.183 0.000 1.004 200 L CA -0.278 54.699 54.840 0.229 0.000 0.881 200 L CB 1.256 43.436 42.059 0.202 0.000 1.219 200 L HN 0.462 nan 8.230 nan 0.000 0.441 201 G N 1.951 110.844 108.800 0.154 0.000 2.928 201 G HA2 0.384 4.312 3.960 -0.053 0.000 0.163 201 G HA3 0.384 4.312 3.960 -0.053 0.000 0.163 201 G C 0.666 175.646 174.900 0.132 0.000 1.573 201 G CA 0.181 45.365 45.100 0.140 0.000 1.084 201 G HN 0.636 nan 8.290 nan 0.000 0.569 202 G N -1.516 107.373 108.800 0.149 0.000 2.762 202 G HA2 0.380 4.308 3.960 -0.053 0.000 0.209 202 G HA3 0.380 4.308 3.960 -0.053 0.000 0.209 202 G C 1.074 176.032 174.900 0.097 0.000 1.134 202 G CA 1.314 46.499 45.100 0.141 0.000 0.781 202 G HN 1.006 nan 8.290 nan 0.000 0.528 203 G N -0.384 108.485 108.800 0.115 0.000 2.599 203 G HA2 0.339 4.267 3.960 -0.053 0.000 0.196 203 G HA3 0.339 4.267 3.960 -0.053 0.000 0.196 203 G C 0.542 175.498 174.900 0.093 0.000 1.148 203 G CA 0.974 46.146 45.100 0.120 0.000 0.809 203 G HN 0.640 nan 8.290 nan 0.000 0.764 204 T N -1.938 112.675 114.554 0.097 0.000 2.908 204 T HA 0.696 5.014 4.350 -0.053 0.000 0.290 204 T C -1.582 173.212 174.700 0.158 0.000 1.034 204 T CA -0.947 61.208 62.100 0.091 0.000 1.010 204 T CB 2.685 71.605 68.868 0.087 0.000 1.068 204 T HN 0.133 nan 8.240 nan 0.000 0.481 205 F N 1.697 121.620 119.950 -0.046 0.000 2.477 205 F HA 0.597 5.098 4.527 -0.043 0.000 0.335 205 F C -1.481 174.257 175.800 -0.104 0.000 1.130 205 F CA -1.568 56.376 58.000 -0.092 0.000 0.948 205 F CB 1.399 40.342 39.000 -0.095 0.000 1.154 205 F HN 0.629 nan 8.300 nan 0.000 0.439 206 D N 5.688 125.798 120.400 -0.483 0.000 2.629 206 D HA 0.434 5.042 4.640 -0.053 0.000 0.250 206 D C -1.162 174.746 176.300 -0.654 0.000 1.126 206 D CA -0.203 53.510 54.000 -0.479 0.000 0.852 206 D CB 2.977 43.696 40.800 -0.136 0.000 1.335 206 D HN 0.246 nan 8.370 nan 0.000 0.518 207 V N 1.984 121.541 119.914 -0.594 0.000 2.409 207 V HA 0.389 4.477 4.120 -0.053 0.000 0.291 207 V C -0.292 175.715 176.094 -0.144 0.000 1.020 207 V CA -0.396 61.697 62.300 -0.345 0.000 0.848 207 V CB 1.649 33.280 31.823 -0.321 0.000 0.990 207 V HN 0.524 nan 8.190 nan 0.000 0.430 208 S N 5.861 121.527 115.700 -0.056 0.000 2.526 208 S HA 0.738 5.176 4.470 -0.053 0.000 0.293 208 S C -0.598 174.023 174.600 0.034 0.000 1.092 208 S CA -0.612 57.585 58.200 -0.006 0.000 0.980 208 S CB 2.066 65.263 63.200 -0.005 0.000 1.048 208 S HN 0.499 nan 8.310 nan 0.000 0.483 209 I N 2.706 123.307 120.570 0.052 0.000 2.412 209 I HA 0.483 4.621 4.170 -0.053 0.000 0.296 209 I C -0.977 175.189 176.117 0.083 0.000 0.987 209 I CA -0.728 60.616 61.300 0.075 0.000 1.180 209 I CB 1.225 39.275 38.000 0.083 0.000 1.340 209 I HN 0.366 nan 8.210 nan 0.000 0.455 210 L N 4.788 126.075 121.223 0.106 0.000 2.401 210 L HA 0.529 4.837 4.340 -0.053 0.000 0.266 210 L C -0.344 176.613 176.870 0.145 0.000 0.991 210 L CA -0.646 54.281 54.840 0.146 0.000 0.818 210 L CB 2.155 44.342 42.059 0.214 0.000 1.321 210 L HN 0.428 nan 8.230 nan 0.000 0.413 211 T N 3.347 117.976 114.554 0.125 0.000 2.837 211 T HA 0.663 4.981 4.350 -0.053 0.000 0.285 211 T C -0.234 174.471 174.700 0.008 0.000 0.984 211 T CA -0.119 62.026 62.100 0.074 0.000 1.049 211 T CB 0.770 69.669 68.868 0.052 0.000 0.947 211 T HN 0.305 nan 8.240 nan 0.000 0.472 212 I N 3.132 123.659 120.570 -0.071 0.000 2.439 212 I HA 0.461 4.599 4.170 -0.053 0.000 0.283 212 I C -0.181 175.819 176.117 -0.195 0.000 1.023 212 I CA -0.562 60.581 61.300 -0.262 0.000 1.100 212 I CB 1.702 39.499 38.000 -0.337 0.000 1.238 212 I HN 0.525 nan 8.210 nan 0.000 0.445 213 E N 5.423 125.505 120.200 -0.196 0.000 2.278 213 E HA 0.269 4.587 4.350 -0.053 0.000 0.272 213 E C -1.137 175.382 176.600 -0.135 0.000 0.890 213 E CA -0.444 55.874 56.400 -0.137 0.000 0.770 213 E CB 1.284 30.933 29.700 -0.085 0.000 1.212 213 E HN 0.607 nan 8.360 nan 0.000 0.415 214 D N 3.025 123.356 120.400 -0.116 0.000 2.945 214 D HA -0.193 4.415 4.640 -0.053 0.000 0.225 214 D C 0.659 176.892 176.300 -0.111 0.000 1.158 214 D CA 1.888 55.833 54.000 -0.092 0.000 0.805 214 D CB -1.318 39.444 40.800 -0.064 0.000 1.098 214 D HN 0.937 nan 8.370 nan 0.000 0.426 215 G N -1.478 107.215 108.800 -0.178 0.000 2.159 215 G HA2 -0.288 3.640 3.960 -0.053 0.000 0.256 215 G HA3 -0.288 3.640 3.960 -0.053 0.000 0.256 215 G C 0.206 174.943 174.900 -0.272 0.000 0.977 215 G CA 0.255 45.229 45.100 -0.209 0.000 0.652 215 G HN 0.481 nan 8.290 nan 0.000 0.531 216 I N 0.586 120.992 120.570 -0.272 0.000 2.359 216 I HA 0.586 4.724 4.170 -0.053 0.000 0.294 216 I C 0.088 176.031 176.117 -0.290 0.000 0.987 216 I CA -1.247 59.948 61.300 -0.175 0.000 1.225 216 I CB 0.799 38.757 38.000 -0.069 0.000 1.366 216 I HN -0.044 nan 8.210 nan 0.000 0.466 217 F N 3.839 123.794 119.950 0.009 0.000 2.443 217 F HA 0.455 4.950 4.527 -0.053 0.000 0.335 217 F C 0.593 176.401 175.800 0.014 0.000 1.104 217 F CA -0.446 57.562 58.000 0.013 0.000 1.013 217 F CB 1.611 40.619 39.000 0.012 0.000 1.136 217 F HN 0.460 nan 8.300 nan 0.000 0.470 218 E N 1.740 122.058 120.200 0.197 0.000 2.317 218 E HA 0.535 4.853 4.350 -0.053 0.000 0.270 218 E C -1.743 174.934 176.600 0.129 0.000 0.885 218 E CA -0.820 55.658 56.400 0.130 0.000 0.760 218 E CB 2.340 32.087 29.700 0.078 0.000 1.227 218 E HN 0.380 nan 8.360 nan 0.000 0.434 219 V N 5.541 125.511 119.914 0.093 0.000 2.368 219 V HA 0.120 4.208 4.120 -0.053 0.000 0.266 219 V C 0.977 177.110 176.094 0.065 0.000 1.045 219 V CA -0.399 61.946 62.300 0.076 0.000 0.899 219 V CB 0.968 32.823 31.823 0.055 0.000 1.006 219 V HN 0.646 nan 8.190 nan 0.000 0.470 220 K N 2.699 123.139 120.400 0.067 0.000 2.137 220 K HA 0.113 4.401 4.320 -0.053 0.000 0.202 220 K C 0.828 177.458 176.600 0.050 0.000 1.052 220 K CA 0.896 57.217 56.287 0.057 0.000 0.961 220 K CB 0.234 32.771 32.500 0.061 0.000 0.741 220 K HN 0.819 nan 8.250 nan 0.000 0.452 221 S N -0.658 115.072 115.700 0.049 0.000 2.567 221 S HA 0.480 4.918 4.470 -0.053 0.000 0.270 221 S C -0.650 173.969 174.600 0.032 0.000 1.152 221 S CA -0.797 57.427 58.200 0.039 0.000 0.835 221 S CB 2.072 65.295 63.200 0.039 0.000 1.115 221 S HN 0.146 nan 8.310 nan 0.000 0.459 222 T N -1.254 113.312 114.554 0.020 0.000 2.903 222 T HA 0.952 5.271 4.350 -0.053 0.000 0.299 222 T C -0.329 174.345 174.700 -0.043 0.000 1.093 222 T CA -0.320 61.779 62.100 -0.002 0.000 1.002 222 T CB 1.212 70.105 68.868 0.041 0.000 1.127 222 T HN 2.085 nan 8.240 nan 0.000 0.488 223 A N 0.137 122.892 122.820 -0.109 0.000 2.557 223 A HA 1.068 5.356 4.320 -0.053 0.000 0.292 223 A C 0.167 177.579 177.584 -0.287 0.000 1.139 223 A CA -0.174 51.773 52.037 -0.150 0.000 0.665 223 A CB 0.937 19.876 19.000 -0.101 0.000 1.285 223 A HN 2.467 nan 8.150 nan 0.000 0.433 224 G N -0.744 107.899 108.800 -0.261 0.000 2.260 224 G HA2 0.446 4.375 3.960 -0.053 0.000 0.250 224 G HA3 0.446 4.375 3.960 -0.053 0.000 0.250 224 G C -2.124 172.717 174.900 -0.097 0.000 1.340 224 G CA 0.235 45.130 45.100 -0.341 0.000 1.056 224 G HN 1.289 nan 8.290 nan 0.000 0.471 225 D N -0.312 120.076 120.400 -0.020 0.000 2.763 225 D HA 0.500 5.108 4.640 -0.053 0.000 0.235 225 D C 1.464 177.749 176.300 -0.026 0.000 1.334 225 D CA 0.458 54.478 54.000 0.032 0.000 0.950 225 D CB 1.355 42.250 40.800 0.159 0.000 1.433 225 D HN 0.718 nan 8.370 nan 0.000 0.580 226 T N -0.072 114.384 114.554 -0.163 0.000 3.113 226 T HA -0.046 4.272 4.350 -0.053 0.000 0.263 226 T C 0.694 175.113 174.700 -0.469 0.000 1.143 226 T CA 0.847 62.758 62.100 -0.314 0.000 1.090 226 T CB -0.138 68.483 68.868 -0.412 0.000 0.922 226 T HN 0.416 nan 8.240 nan 0.000 0.521 227 H N 0.248 119.344 119.070 0.044 0.000 2.674 227 H HA 0.466 4.988 4.556 -0.056 0.000 0.235 227 H C -0.669 174.684 175.328 0.041 0.000 1.330 227 H CA -0.513 55.563 56.048 0.046 0.000 1.052 227 H CB 0.319 30.094 29.762 0.022 0.000 1.954 227 H HN 0.283 nan 8.280 nan 0.000 0.566 228 L N 0.787 122.076 121.223 0.110 0.000 2.439 228 L HA 0.678 4.986 4.340 -0.053 0.000 0.270 228 L C -0.750 176.114 176.870 -0.010 0.000 0.972 228 L CA -0.214 54.656 54.840 0.050 0.000 0.836 228 L CB 1.801 43.919 42.059 0.099 0.000 1.255 228 L HN 0.504 nan 8.230 nan 0.000 0.404 229 G N 1.749 110.436 108.800 -0.188 0.000 2.489 229 G HA2 0.347 4.276 3.960 -0.053 0.000 0.305 229 G HA3 0.347 4.276 3.960 -0.053 0.000 0.305 229 G C 0.463 174.975 174.900 -0.647 0.000 1.311 229 G CA 0.012 44.964 45.100 -0.246 0.000 0.813 229 G HN 0.684 nan 8.290 nan 0.000 0.480 230 G N -0.483 108.086 108.800 -0.385 0.000 2.517 230 G HA2 -0.216 3.712 3.960 -0.053 0.000 0.222 230 G HA3 -0.216 3.712 3.960 -0.053 0.000 0.222 230 G C 1.329 176.123 174.900 -0.178 0.000 1.109 230 G CA 1.961 46.907 45.100 -0.258 0.000 0.746 230 G HN 0.825 nan 8.290 nan 0.000 0.576 231 E N 0.970 121.100 120.200 -0.116 0.000 2.085 231 E HA -0.152 4.166 4.350 -0.053 0.000 0.194 231 E C 1.897 178.460 176.600 -0.061 0.000 0.994 231 E CA 1.680 58.066 56.400 -0.022 0.000 0.801 231 E CB -0.227 29.497 29.700 0.040 0.000 0.743 231 E HN 0.452 nan 8.360 nan 0.000 0.453 232 D N -0.479 119.793 120.400 -0.213 0.000 2.178 232 D HA -0.135 4.473 4.640 -0.053 0.000 0.202 232 D C 1.665 177.975 176.300 0.017 0.000 0.974 232 D CA 0.858 54.779 54.000 -0.130 0.000 0.841 232 D CB -0.197 40.520 40.800 -0.138 0.000 0.953 232 D HN 0.301 nan 8.370 nan 0.000 0.478 233 F N 2.071 122.066 119.950 0.074 0.000 2.186 233 F HA -0.075 4.415 4.527 -0.063 0.000 0.299 233 F C 2.099 178.012 175.800 0.189 0.000 1.090 233 F CA 0.341 58.388 58.000 0.077 0.000 1.307 233 F CB -1.128 37.996 39.000 0.207 0.000 1.019 233 F HN -0.161 nan 8.300 nan 0.000 0.489 234 D N 0.347 120.949 120.400 0.338 0.000 2.133 234 D HA -0.187 4.421 4.640 -0.053 0.000 0.195 234 D C 1.891 178.302 176.300 0.185 0.000 0.997 234 D CA 1.315 55.463 54.000 0.246 0.000 0.840 234 D CB -0.613 40.285 40.800 0.162 0.000 0.947 234 D HN 0.179 nan 8.370 nan 0.000 0.452 235 N N 0.417 119.193 118.700 0.126 0.000 2.120 235 N HA -0.089 4.619 4.740 -0.053 0.000 0.188 235 N C 1.699 177.260 175.510 0.086 0.000 1.024 235 N CA 0.619 53.721 53.050 0.086 0.000 0.852 235 N CB -0.106 38.409 38.487 0.046 0.000 1.003 235 N HN 0.139 nan 8.380 nan 0.000 0.424 236 R N 0.265 120.818 120.500 0.088 0.000 2.148 236 R HA 0.057 4.365 4.340 -0.053 0.000 0.227 236 R C 2.017 178.345 176.300 0.047 0.000 1.103 236 R CA 0.614 56.734 56.100 0.034 0.000 0.983 236 R CB -0.294 29.991 30.300 -0.026 0.000 0.874 236 R HN 0.409 nan 8.270 nan 0.000 0.451 237 M N -0.296 119.387 119.600 0.137 0.000 2.160 237 M HA -0.107 4.341 4.480 -0.053 0.000 0.264 237 M C 2.289 178.725 176.300 0.226 0.000 1.073 237 M CA 1.141 56.548 55.300 0.179 0.000 1.142 237 M CB -0.254 32.553 32.600 0.346 0.000 1.358 237 M HN -0.151 nan 8.290 nan 0.000 0.422 238 V N 1.662 121.714 119.914 0.229 0.000 2.214 238 V HA -0.349 3.739 4.120 -0.053 0.000 0.247 238 V C 1.677 177.860 176.094 0.149 0.000 1.051 238 V CA 2.626 65.055 62.300 0.214 0.000 1.003 238 V CB -1.297 30.596 31.823 0.117 0.000 0.635 238 V HN 0.524 nan 8.190 nan 0.000 0.447 239 N N -0.600 118.146 118.700 0.076 0.000 2.132 239 N HA -0.276 4.432 4.740 -0.053 0.000 0.191 239 N C 1.793 177.321 175.510 0.030 0.000 1.015 239 N CA 1.568 54.639 53.050 0.036 0.000 0.864 239 N CB -0.460 38.037 38.487 0.015 0.000 1.006 239 N HN 0.688 nan 8.380 nan 0.000 0.430 240 H N -0.134 118.868 119.070 -0.114 0.000 2.319 240 H HA -0.142 4.384 4.556 -0.049 0.000 0.297 240 H C 1.265 176.483 175.328 -0.183 0.000 1.097 240 H CA 1.826 57.731 56.048 -0.239 0.000 1.285 240 H CB -0.247 29.236 29.762 -0.466 0.000 1.368 240 H HN 0.215 nan 8.280 nan 0.000 0.495 241 F N -0.593 119.391 119.950 0.057 0.000 2.335 241 F HA 0.087 4.588 4.527 -0.044 0.000 0.296 241 F C 2.498 178.241 175.800 -0.095 0.000 1.091 241 F CA 0.356 58.373 58.000 0.030 0.000 1.399 241 F CB -0.431 38.693 39.000 0.207 0.000 1.067 241 F HN 0.162 nan 8.300 nan 0.000 0.520 242 I N -0.022 120.582 120.570 0.057 0.000 2.248 242 I HA -0.368 3.770 4.170 -0.053 0.000 0.248 242 I C 2.530 178.650 176.117 0.004 0.000 1.107 242 I CA 1.418 62.689 61.300 -0.047 0.000 1.373 242 I CB -0.468 37.493 38.000 -0.065 0.000 1.055 242 I HN 0.130 nan 8.210 nan 0.000 0.418 243 A N -0.141 122.680 122.820 0.002 0.000 1.898 243 A HA -0.213 4.075 4.320 -0.053 0.000 0.214 243 A C 2.266 179.862 177.584 0.021 0.000 1.183 243 A CA 1.457 53.493 52.037 -0.002 0.000 0.622 243 A CB -0.518 18.465 19.000 -0.029 0.000 0.824 243 A HN 0.455 nan 8.150 nan 0.000 0.444 244 E N -0.992 119.221 120.200 0.022 0.000 2.038 244 E HA -0.233 4.085 4.350 -0.053 0.000 0.195 244 E C 1.782 178.484 176.600 0.168 0.000 1.000 244 E CA 1.478 57.938 56.400 0.100 0.000 0.803 244 E CB -0.328 29.503 29.700 0.217 0.000 0.750 244 E HN 0.540 nan 8.360 nan 0.000 0.448 245 F N 1.602 121.551 119.950 -0.002 0.000 2.091 245 F HA -0.252 4.242 4.527 -0.055 0.000 0.299 245 F C 2.386 178.246 175.800 0.101 0.000 1.103 245 F CA 2.136 60.133 58.000 -0.004 0.000 1.228 245 F CB -0.082 38.707 39.000 -0.351 0.000 0.984 245 F HN -0.065 nan 8.300 nan 0.000 0.477 246 K N -0.101 120.436 120.400 0.228 0.000 2.057 246 K HA -0.213 4.075 4.320 -0.053 0.000 0.207 246 K C 2.291 178.919 176.600 0.048 0.000 1.049 246 K CA 1.593 57.964 56.287 0.139 0.000 0.931 246 K CB -0.109 32.441 32.500 0.084 0.000 0.714 246 K HN 0.199 nan 8.250 nan 0.000 0.440 247 R N 0.267 120.778 120.500 0.019 0.000 2.075 247 R HA -0.060 4.248 4.340 -0.053 0.000 0.232 247 R C 2.336 178.585 176.300 -0.085 0.000 1.126 247 R CA 1.443 57.531 56.100 -0.019 0.000 0.963 247 R CB -0.035 30.259 30.300 -0.009 0.000 0.858 247 R HN 0.088 nan 8.270 nan 0.000 0.435 248 K N -0.689 119.615 120.400 -0.160 0.000 2.062 248 K HA -0.129 4.160 4.320 -0.053 0.000 0.205 248 K C 0.998 177.266 176.600 -0.553 0.000 1.051 248 K CA 1.574 57.623 56.287 -0.396 0.000 0.941 248 K CB 0.150 32.330 32.500 -0.534 0.000 0.719 248 K HN 0.337 nan 8.250 nan 0.000 0.440 249 H N -1.119 117.831 119.070 -0.201 0.000 2.874 249 H HA 0.271 4.795 4.556 -0.054 0.000 0.264 249 H C -0.480 174.813 175.328 -0.057 0.000 1.007 249 H CA -0.151 55.780 56.048 -0.194 0.000 1.207 249 H CB 0.881 30.370 29.762 -0.455 0.000 1.487 249 H HN -0.011 nan 8.280 nan 0.000 0.505 250 K N 0.937 121.377 120.400 0.067 0.000 3.162 250 K HA -0.181 4.107 4.320 -0.053 0.000 0.268 250 K C -0.967 175.715 176.600 0.136 0.000 1.062 250 K CA 0.511 56.846 56.287 0.080 0.000 0.769 250 K CB -1.142 31.389 32.500 0.052 0.000 1.274 250 K HN 0.368 nan 8.250 nan 0.000 0.478 251 K N 0.623 121.142 120.400 0.199 0.000 2.501 251 K HA 0.217 4.505 4.320 -0.053 0.000 0.252 251 K C -1.249 175.451 176.600 0.166 0.000 0.934 251 K CA -0.961 55.484 56.287 0.262 0.000 0.797 251 K CB 1.846 34.642 32.500 0.494 0.000 1.270 251 K HN 0.012 nan 8.250 nan 0.000 0.431 252 D N 2.975 123.388 120.400 0.022 0.000 2.373 252 D HA 0.160 4.768 4.640 -0.053 0.000 0.227 252 D C 0.604 176.636 176.300 -0.447 0.000 1.091 252 D CA -0.626 53.301 54.000 -0.122 0.000 0.840 252 D CB 0.729 41.491 40.800 -0.063 0.000 1.060 252 D HN 0.555 nan 8.370 nan 0.000 0.502 253 I N 0.884 121.097 120.570 -0.594 0.000 3.684 253 I HA 0.127 4.265 4.170 -0.053 0.000 0.304 253 I C 1.522 177.342 176.117 -0.495 0.000 1.278 253 I CA 0.019 60.749 61.300 -0.949 0.000 1.272 253 I CB 0.230 37.619 38.000 -1.019 0.000 1.029 253 I HN 0.124 nan 8.210 nan 0.000 0.458 254 S N 1.198 116.714 115.700 -0.307 0.000 2.383 254 S HA -0.121 4.317 4.470 -0.053 0.000 0.227 254 S C 1.914 176.438 174.600 -0.126 0.000 1.026 254 S CA 1.280 59.375 58.200 -0.175 0.000 0.981 254 S CB -0.220 62.911 63.200 -0.116 0.000 0.818 254 S HN 0.520 nan 8.310 nan 0.000 0.472 255 E N 1.730 121.862 120.200 -0.115 0.000 2.204 255 E HA -0.003 4.315 4.350 -0.053 0.000 0.195 255 E C 0.787 177.366 176.600 -0.036 0.000 0.990 255 E CA 0.325 56.695 56.400 -0.050 0.000 0.821 255 E CB -0.491 29.204 29.700 -0.007 0.000 0.750 255 E HN 0.398 nan 8.360 nan 0.000 0.477 256 N N 1.553 120.207 118.700 -0.077 0.000 2.402 256 N HA -0.019 4.689 4.740 -0.053 0.000 0.252 256 N C 0.814 176.309 175.510 -0.026 0.000 1.118 256 N CA 0.065 53.107 53.050 -0.012 0.000 0.945 256 N CB 0.560 39.078 38.487 0.053 0.000 1.147 256 N HN -0.002 nan 8.380 nan 0.000 0.495 257 K N 2.741 123.145 120.400 0.006 0.000 2.026 257 K HA -0.173 4.115 4.320 -0.053 0.000 0.208 257 K C 1.808 178.416 176.600 0.012 0.000 1.048 257 K CA 1.140 57.432 56.287 0.009 0.000 0.929 257 K CB 0.106 32.623 32.500 0.028 0.000 0.713 257 K HN 0.526 nan 8.250 nan 0.000 0.439 258 R N 0.700 121.215 120.500 0.024 0.000 2.090 258 R HA -0.063 4.245 4.340 -0.053 0.000 0.228 258 R C 2.131 178.432 176.300 0.001 0.000 1.110 258 R CA 1.348 57.461 56.100 0.022 0.000 0.973 258 R CB -0.238 30.081 30.300 0.032 0.000 0.869 258 R HN 0.121 nan 8.270 nan 0.000 0.440 259 A N 0.545 123.362 122.820 -0.005 0.000 1.902 259 A HA -0.092 4.196 4.320 -0.053 0.000 0.217 259 A C 2.229 179.750 177.584 -0.106 0.000 1.181 259 A CA 1.719 53.719 52.037 -0.061 0.000 0.623 259 A CB -0.481 18.464 19.000 -0.092 0.000 0.818 259 A HN 0.233 nan 8.150 nan 0.000 0.443 260 V N -0.286 119.573 119.914 -0.092 0.000 2.453 260 V HA -0.201 3.887 4.120 -0.053 0.000 0.247 260 V C 2.562 178.637 176.094 -0.033 0.000 1.048 260 V CA 1.938 64.192 62.300 -0.078 0.000 1.049 260 V CB -0.831 30.952 31.823 -0.067 0.000 0.672 260 V HN 0.493 nan 8.190 nan 0.000 0.457 261 R N 0.118 120.609 120.500 -0.016 0.000 2.073 261 R HA -0.111 4.197 4.340 -0.053 0.000 0.234 261 R C 2.590 178.885 176.300 -0.007 0.000 1.134 261 R CA 1.537 57.637 56.100 -0.001 0.000 0.952 261 R CB -0.356 29.953 30.300 0.014 0.000 0.850 261 R HN 0.478 nan 8.270 nan 0.000 0.433 262 R N 0.415 120.906 120.500 -0.015 0.000 2.091 262 R HA -0.160 4.148 4.340 -0.053 0.000 0.238 262 R C 2.296 178.585 176.300 -0.018 0.000 1.136 262 R CA 1.214 57.304 56.100 -0.018 0.000 0.959 262 R CB -0.501 29.788 30.300 -0.019 0.000 0.856 262 R HN 0.128 nan 8.270 nan 0.000 0.437 263 L N 1.136 122.345 121.223 -0.024 0.000 2.093 263 L HA -0.101 4.207 4.340 -0.053 0.000 0.208 263 L C 2.392 179.289 176.870 0.045 0.000 1.085 263 L CA 1.577 56.418 54.840 0.002 0.000 0.755 263 L CB -0.376 41.671 42.059 -0.021 0.000 0.904 263 L HN -0.005 nan 8.230 nan 0.000 0.435 264 R N -1.318 119.205 120.500 0.038 0.000 2.091 264 R HA -0.167 4.141 4.340 -0.053 0.000 0.238 264 R C 2.046 178.372 176.300 0.044 0.000 1.136 264 R CA 2.051 58.184 56.100 0.056 0.000 0.959 264 R CB -0.367 29.956 30.300 0.037 0.000 0.856 264 R HN 0.393 nan 8.270 nan 0.000 0.437 265 T N 0.514 115.076 114.554 0.013 0.000 2.674 265 T HA -0.137 4.181 4.350 -0.053 0.000 0.265 265 T C 1.800 176.499 174.700 -0.001 0.000 1.039 265 T CA 1.401 63.500 62.100 -0.002 0.000 1.150 265 T CB -0.409 68.446 68.868 -0.021 0.000 0.864 265 T HN 0.469 nan 8.240 nan 0.000 0.427 266 A N 0.665 123.478 122.820 -0.011 0.000 1.915 266 A HA -0.232 4.056 4.320 -0.053 0.000 0.220 266 A C 2.723 180.302 177.584 -0.008 0.000 1.198 266 A CA 2.058 54.074 52.037 -0.035 0.000 0.647 266 A CB -1.464 17.501 19.000 -0.059 0.000 0.825 266 A HN 0.652 nan 8.150 nan 0.000 0.456 267 C N -1.296 118.036 119.300 0.053 0.000 2.440 267 C HA -0.044 4.384 4.460 -0.053 0.000 0.278 267 C C 2.675 177.721 174.990 0.093 0.000 1.295 267 C CA 1.074 60.169 59.018 0.128 0.000 1.738 267 C CB -1.074 26.800 27.740 0.224 0.000 1.987 267 C HN 0.733 nan 8.230 nan 0.000 0.492 268 E N 0.705 120.948 120.200 0.072 0.000 2.106 268 E HA -0.208 4.110 4.350 -0.053 0.000 0.192 268 E C 2.416 179.029 176.600 0.020 0.000 0.984 268 E CA 0.828 57.267 56.400 0.065 0.000 0.806 268 E CB -0.212 29.528 29.700 0.066 0.000 0.750 268 E HN 0.558 nan 8.360 nan 0.000 0.458 269 R N 0.052 120.554 120.500 0.003 0.000 2.081 269 R HA -0.124 4.184 4.340 -0.053 0.000 0.235 269 R C 2.211 178.486 176.300 -0.042 0.000 1.131 269 R CA 1.382 57.470 56.100 -0.021 0.000 0.960 269 R CB -0.206 30.077 30.300 -0.027 0.000 0.856 269 R HN 0.135 nan 8.270 nan 0.000 0.436 270 A N 1.229 124.023 122.820 -0.045 0.000 1.897 270 A HA -0.166 4.122 4.320 -0.053 0.000 0.215 270 A C 2.053 179.550 177.584 -0.145 0.000 1.181 270 A CA 1.470 53.467 52.037 -0.066 0.000 0.620 270 A CB -0.492 18.492 19.000 -0.027 0.000 0.821 270 A HN 0.403 nan 8.150 nan 0.000 0.443 271 K N -0.119 120.160 120.400 -0.202 0.000 2.113 271 K HA -0.220 4.068 4.320 -0.053 0.000 0.208 271 K C 2.191 178.635 176.600 -0.260 0.000 1.047 271 K CA 1.693 57.719 56.287 -0.434 0.000 0.928 271 K CB -0.198 32.131 32.500 -0.284 0.000 0.716 271 K HN 0.486 nan 8.250 nan 0.000 0.446 272 R N -0.275 120.156 120.500 -0.115 0.000 2.066 272 R HA -0.059 4.249 4.340 -0.053 0.000 0.232 272 R C 2.442 178.699 176.300 -0.071 0.000 1.131 272 R CA 1.844 57.905 56.100 -0.066 0.000 0.955 272 R CB -0.607 29.668 30.300 -0.042 0.000 0.851 272 R HN 0.224 nan 8.270 nan 0.000 0.432 273 T N 1.997 116.507 114.554 -0.074 0.000 2.699 273 T HA -0.137 4.181 4.350 -0.053 0.000 0.268 273 T C 1.781 176.442 174.700 -0.065 0.000 1.036 273 T CA 1.227 63.292 62.100 -0.059 0.000 1.147 273 T CB -0.192 68.645 68.868 -0.051 0.000 0.862 273 T HN 0.148 nan 8.240 nan 0.000 0.446 274 L N 0.846 122.000 121.223 -0.115 0.000 2.362 274 L HA -0.029 4.279 4.340 -0.053 0.000 0.219 274 L C 2.599 179.443 176.870 -0.044 0.000 1.134 274 L CA 0.543 55.322 54.840 -0.103 0.000 0.807 274 L CB -0.407 41.512 42.059 -0.233 0.000 0.927 274 L HN 0.197 nan 8.230 nan 0.000 0.447 275 S N -0.837 114.838 115.700 -0.042 0.000 2.453 275 S HA -0.099 4.339 4.470 -0.053 0.000 0.231 275 S C 1.898 176.494 174.600 -0.006 0.000 1.005 275 S CA 1.370 59.566 58.200 -0.006 0.000 0.949 275 S CB 0.023 63.222 63.200 -0.001 0.000 0.774 275 S HN 0.652 nan 8.310 nan 0.000 0.510 276 S N -1.143 114.550 115.700 -0.011 0.000 2.728 276 S HA 0.359 4.797 4.470 -0.053 0.000 0.257 276 S C 0.356 174.953 174.600 -0.005 0.000 1.060 276 S CA -0.527 57.669 58.200 -0.007 0.000 1.126 276 S CB 0.536 63.730 63.200 -0.009 0.000 1.099 276 S HN 0.122 nan 8.310 nan 0.000 0.617 277 S N 1.539 117.235 115.700 -0.007 0.000 2.648 277 S HA 0.567 5.005 4.470 -0.053 0.000 0.305 277 S C 0.705 175.309 174.600 0.007 0.000 1.094 277 S CA -0.118 58.081 58.200 -0.001 0.000 0.983 277 S CB 1.766 64.963 63.200 -0.005 0.000 1.101 277 S HN 0.509 nan 8.310 nan 0.000 0.514 278 T N -1.358 113.205 114.554 0.015 0.000 3.069 278 T HA 0.215 4.534 4.350 -0.053 0.000 0.252 278 T C 0.062 174.783 174.700 0.036 0.000 1.053 278 T CA -0.217 61.900 62.100 0.028 0.000 0.964 278 T CB -0.233 68.652 68.868 0.028 0.000 1.005 278 T HN 0.649 nan 8.240 nan 0.000 0.532 279 Q N 0.076 119.892 119.800 0.026 0.000 2.435 279 Q HA 0.742 5.050 4.340 -0.053 0.000 0.282 279 Q C -1.949 174.061 176.000 0.018 0.000 1.020 279 Q CA -1.321 54.503 55.803 0.035 0.000 0.820 279 Q CB 1.826 30.588 28.738 0.041 0.000 1.436 279 Q HN 0.187 nan 8.270 nan 0.000 0.395 280 A N 0.871 123.706 122.820 0.024 0.000 2.454 280 A HA 0.766 5.054 4.320 -0.053 0.000 0.302 280 A C -0.985 176.601 177.584 0.003 0.000 1.079 280 A CA -0.652 51.386 52.037 0.001 0.000 0.731 280 A CB 2.270 21.257 19.000 -0.022 0.000 1.299 280 A HN 0.570 nan 8.150 nan 0.000 0.413 281 S N 0.650 116.336 115.700 -0.024 0.000 2.508 281 S HA 0.621 5.059 4.470 -0.053 0.000 0.284 281 S C -0.384 174.145 174.600 -0.119 0.000 1.192 281 S CA -0.283 57.886 58.200 -0.052 0.000 1.070 281 S CB 0.328 63.513 63.200 -0.026 0.000 1.004 281 S HN 0.471 nan 8.310 nan 0.000 0.493 282 I N 3.082 123.522 120.570 -0.216 0.000 2.404 282 I HA 0.381 4.519 4.170 -0.053 0.000 0.293 282 I C -0.360 175.468 176.117 -0.480 0.000 0.992 282 I CA -0.294 60.801 61.300 -0.342 0.000 1.149 282 I CB 1.663 39.359 38.000 -0.505 0.000 1.315 282 I HN 0.606 nan 8.210 nan 0.000 0.446 283 E N 7.537 127.420 120.200 -0.529 0.000 2.621 283 E HA 0.430 4.748 4.350 -0.053 0.000 0.263 283 E C -1.264 174.913 176.600 -0.705 0.000 1.033 283 E CA -0.233 55.571 56.400 -0.993 0.000 0.778 283 E CB 1.827 31.180 29.700 -0.577 0.000 1.426 283 E HN 0.424 nan 8.360 nan 0.000 0.394 284 I N 1.948 122.140 120.570 -0.630 0.000 2.389 284 I HA 0.256 4.394 4.170 -0.053 0.000 0.288 284 I C -0.392 175.703 176.117 -0.037 0.000 0.999 284 I CA -0.970 60.207 61.300 -0.204 0.000 1.129 284 I CB 1.382 39.366 38.000 -0.027 0.000 1.288 284 I HN 0.225 nan 8.210 nan 0.000 0.444 285 D N 4.832 125.254 120.400 0.037 0.000 2.348 285 D HA 0.033 4.641 4.640 -0.053 0.000 0.253 285 D C 0.652 177.013 176.300 0.101 0.000 1.161 285 D CA 0.376 54.453 54.000 0.129 0.000 0.876 285 D CB 1.345 42.210 40.800 0.108 0.000 1.160 285 D HN 0.595 nan 8.370 nan 0.000 0.459 286 S N 1.392 117.169 115.700 0.128 0.000 3.608 286 S HA -0.214 4.224 4.470 -0.053 0.000 0.382 286 S C 0.973 175.621 174.600 0.080 0.000 0.945 286 S CA -0.077 58.181 58.200 0.095 0.000 1.256 286 S CB -0.943 62.292 63.200 0.058 0.000 0.913 286 S HN 0.489 nan 8.310 nan 0.000 0.518 287 L N 1.662 122.953 121.223 0.113 0.000 2.017 287 L HA 0.281 4.589 4.340 -0.053 0.000 0.208 287 L C 0.425 177.324 176.870 0.049 0.000 1.073 287 L CA 2.065 56.931 54.840 0.043 0.000 0.745 287 L CB -0.026 42.032 42.059 -0.002 0.000 0.894 287 L HN 0.755 nan 8.230 nan 0.000 0.432 288 Y N 0.194 120.445 120.300 -0.082 0.000 2.330 288 Y HA 0.306 4.826 4.550 -0.051 0.000 0.324 288 Y C -0.269 175.652 175.900 0.034 0.000 1.093 288 Y CA -1.433 56.612 58.100 -0.092 0.000 1.103 288 Y CB 0.616 38.898 38.460 -0.297 0.000 1.183 288 Y HN 0.338 nan 8.280 nan 0.000 0.433 289 E N 4.219 124.154 120.200 -0.443 0.000 2.228 289 E HA -0.249 4.069 4.350 -0.053 0.000 0.213 289 E C 1.008 177.550 176.600 -0.097 0.000 1.282 289 E CA 1.127 57.330 56.400 -0.329 0.000 0.707 289 E CB -1.234 28.191 29.700 -0.458 0.000 1.150 289 E HN 1.289 nan 8.360 nan 0.000 0.362 290 G N -0.173 108.605 108.800 -0.037 0.000 2.143 290 G HA2 -0.318 3.610 3.960 -0.053 0.000 0.249 290 G HA3 -0.318 3.610 3.960 -0.053 0.000 0.249 290 G C 0.250 175.183 174.900 0.056 0.000 0.981 290 G CA 0.268 45.375 45.100 0.012 0.000 0.665 290 G HN 0.441 nan 8.290 nan 0.000 0.528 291 I N 1.385 122.015 120.570 0.099 0.000 2.321 291 I HA 0.263 4.402 4.170 -0.053 0.000 0.291 291 I C -0.543 175.700 176.117 0.209 0.000 0.998 291 I CA -0.866 60.503 61.300 0.116 0.000 1.227 291 I CB 1.152 39.172 38.000 0.033 0.000 1.368 291 I HN -0.102 nan 8.210 nan 0.000 0.466 292 D N 6.124 126.652 120.400 0.213 0.000 2.383 292 D HA 0.103 4.711 4.640 -0.053 0.000 0.252 292 D C -0.655 175.925 176.300 0.467 0.000 1.166 292 D CA 0.338 54.538 54.000 0.333 0.000 0.879 292 D CB 0.739 41.731 40.800 0.320 0.000 1.164 292 D HN 0.178 nan 8.370 nan 0.000 0.462 293 F N 4.090 124.198 119.950 0.264 0.000 2.325 293 F HA 0.319 4.813 4.527 -0.056 0.000 0.369 293 F C -1.408 174.419 175.800 0.045 0.000 1.095 293 F CA -0.810 57.332 58.000 0.237 0.000 1.082 293 F CB 0.066 39.230 39.000 0.272 0.000 1.289 293 F HN 0.213 nan 8.300 nan 0.000 0.462 294 Y N 3.780 123.854 120.300 -0.377 0.000 2.364 294 Y HA 0.605 5.123 4.550 -0.053 0.000 0.340 294 Y C 0.519 176.078 175.900 -0.568 0.000 0.975 294 Y CA -0.512 57.339 58.100 -0.415 0.000 1.089 294 Y CB 2.306 40.662 38.460 -0.173 0.000 1.192 294 Y HN 0.596 nan 8.280 nan 0.000 0.454 295 T N 0.715 115.005 114.554 -0.440 0.000 2.661 295 T HA 0.517 4.835 4.350 -0.053 0.000 0.305 295 T C -1.677 172.931 174.700 -0.154 0.000 1.441 295 T CA -0.588 61.322 62.100 -0.317 0.000 0.999 295 T CB 1.464 70.037 68.868 -0.491 0.000 1.650 295 T HN 0.457 nan 8.240 nan 0.000 0.489 296 S N 0.426 116.133 115.700 0.013 0.000 2.548 296 S HA 0.873 5.311 4.470 -0.053 0.000 0.286 296 S C -1.562 173.186 174.600 0.246 0.000 1.098 296 S CA -0.706 57.546 58.200 0.086 0.000 0.930 296 S CB 1.056 64.304 63.200 0.079 0.000 1.070 296 S HN 0.682 nan 8.310 nan 0.000 0.480 297 I N 2.878 123.585 120.570 0.228 0.000 2.722 297 I HA 0.496 4.634 4.170 -0.053 0.000 0.295 297 I C -0.163 176.047 176.117 0.155 0.000 1.161 297 I CA -0.413 61.047 61.300 0.267 0.000 1.032 297 I CB 2.312 40.550 38.000 0.398 0.000 1.244 297 I HN 0.803 nan 8.210 nan 0.000 0.421 298 T N 2.824 117.458 114.554 0.133 0.000 2.902 298 T HA 0.360 4.679 4.350 -0.053 0.000 0.280 298 T C 1.012 175.790 174.700 0.130 0.000 0.992 298 T CA -0.475 61.686 62.100 0.102 0.000 1.015 298 T CB 1.788 70.704 68.868 0.081 0.000 1.044 298 T HN 0.798 nan 8.240 nan 0.000 0.520 299 R N 0.537 121.109 120.500 0.119 0.000 2.062 299 R HA -0.050 4.258 4.340 -0.053 0.000 0.231 299 R C 2.592 179.001 176.300 0.181 0.000 1.136 299 R CA 1.486 57.694 56.100 0.179 0.000 0.948 299 R CB -1.130 29.243 30.300 0.122 0.000 0.845 299 R HN 0.846 nan 8.270 nan 0.000 0.430 300 A N 1.287 124.168 122.820 0.102 0.000 1.915 300 A HA -0.305 3.984 4.320 -0.053 0.000 0.220 300 A C 2.210 179.817 177.584 0.038 0.000 1.198 300 A CA 2.136 54.209 52.037 0.061 0.000 0.647 300 A CB -0.667 18.357 19.000 0.040 0.000 0.825 300 A HN 0.390 nan 8.150 nan 0.000 0.456 301 R N -1.482 119.044 120.500 0.043 0.000 2.066 301 R HA -0.088 4.220 4.340 -0.053 0.000 0.232 301 R C 1.876 178.150 176.300 -0.044 0.000 1.131 301 R CA 1.789 57.873 56.100 -0.026 0.000 0.955 301 R CB -0.789 29.493 30.300 -0.030 0.000 0.851 301 R HN 0.528 nan 8.270 nan 0.000 0.432 302 F N 1.616 121.518 119.950 -0.080 0.000 2.120 302 F HA -0.196 4.315 4.527 -0.027 0.000 0.300 302 F C 1.620 177.370 175.800 -0.084 0.000 1.095 302 F CA 2.075 60.034 58.000 -0.068 0.000 1.249 302 F CB -0.278 38.739 39.000 0.027 0.000 0.995 302 F HN 0.149 nan 8.300 nan 0.000 0.480 303 E N -0.088 120.017 120.200 -0.157 0.000 2.072 303 E HA -0.210 4.108 4.350 -0.053 0.000 0.191 303 E C 2.106 178.540 176.600 -0.277 0.000 0.985 303 E CA 1.438 57.730 56.400 -0.179 0.000 0.801 303 E CB -0.262 29.479 29.700 0.069 0.000 0.750 303 E HN 0.577 nan 8.360 nan 0.000 0.452 304 E N 0.538 120.625 120.200 -0.188 0.000 2.153 304 E HA -0.163 4.155 4.350 -0.053 0.000 0.194 304 E C 1.907 178.352 176.600 -0.257 0.000 0.988 304 E CA 0.716 57.007 56.400 -0.182 0.000 0.811 304 E CB 0.001 29.627 29.700 -0.123 0.000 0.746 304 E HN 0.232 nan 8.360 nan 0.000 0.466 305 L N 0.171 121.196 121.223 -0.329 0.000 2.478 305 L HA -0.054 4.254 4.340 -0.053 0.000 0.223 305 L C 0.956 177.582 176.870 -0.407 0.000 1.140 305 L CA 0.725 55.371 54.840 -0.322 0.000 0.842 305 L CB 0.009 41.880 42.059 -0.312 0.000 0.953 305 L HN 0.069 nan 8.230 nan 0.000 0.452 306 N N -1.386 116.925 118.700 -0.648 0.000 2.159 306 N HA 0.176 4.884 4.740 -0.053 0.000 0.217 306 N C 1.614 176.580 175.510 -0.907 0.000 1.223 306 N CA 0.423 52.901 53.050 -0.954 0.000 0.896 306 N CB 0.528 37.953 38.487 -1.771 0.000 1.064 306 N HN 0.091 nan 8.380 nan 0.000 0.518 307 A N 1.420 123.930 122.820 -0.517 0.000 1.997 307 A HA -0.256 4.032 4.320 -0.053 0.000 0.221 307 A C 1.745 179.224 177.584 -0.174 0.000 1.172 307 A CA 2.156 54.037 52.037 -0.261 0.000 0.645 307 A CB -0.390 18.520 19.000 -0.150 0.000 0.813 307 A HN 0.475 nan 8.150 nan 0.000 0.454 308 D N -0.371 119.916 120.400 -0.188 0.000 2.289 308 D HA -0.025 4.583 4.640 -0.053 0.000 0.207 308 D C 1.667 177.924 176.300 -0.072 0.000 0.966 308 D CA 0.750 54.691 54.000 -0.099 0.000 0.868 308 D CB -0.513 40.239 40.800 -0.079 0.000 0.943 308 D HN 0.496 nan 8.370 nan 0.000 0.514 309 L N -1.037 120.108 121.223 -0.130 0.000 2.249 309 L HA 0.068 4.376 4.340 -0.053 0.000 0.207 309 L C 2.151 179.066 176.870 0.075 0.000 1.090 309 L CA 0.104 54.940 54.840 -0.007 0.000 0.802 309 L CB -0.242 41.875 42.059 0.097 0.000 0.947 309 L HN -0.151 nan 8.230 nan 0.000 0.453 310 F N 0.942 120.785 119.950 -0.178 0.000 2.000 310 F HA -0.167 4.342 4.527 -0.030 0.000 0.295 310 F C 2.819 178.547 175.800 -0.119 0.000 1.159 310 F CA 1.378 59.249 58.000 -0.214 0.000 1.171 310 F CB -1.151 37.679 39.000 -0.282 0.000 0.971 310 F HN 0.011 nan 8.300 nan 0.000 0.479 311 R N 0.485 121.061 120.500 0.126 0.000 2.165 311 R HA -0.216 4.092 4.340 -0.053 0.000 0.254 311 R C 2.158 178.475 176.300 0.030 0.000 1.153 311 R CA 2.040 58.168 56.100 0.048 0.000 0.971 311 R CB -1.162 29.156 30.300 0.030 0.000 0.878 311 R HN 0.399 nan 8.270 nan 0.000 0.449 312 G N -0.600 108.219 108.800 0.031 0.000 2.559 312 G HA2 -0.204 3.724 3.960 -0.053 0.000 0.216 312 G HA3 -0.204 3.724 3.960 -0.053 0.000 0.216 312 G C 1.276 176.203 174.900 0.044 0.000 1.126 312 G CA 0.858 45.978 45.100 0.033 0.000 0.778 312 G HN 0.603 nan 8.290 nan 0.000 0.543 313 T N -0.960 113.595 114.554 0.002 0.000 3.163 313 T HA 0.151 4.469 4.350 -0.053 0.000 0.260 313 T C 2.070 176.906 174.700 0.226 0.000 1.156 313 T CA 0.278 62.349 62.100 -0.049 0.000 1.072 313 T CB -0.104 68.521 68.868 -0.405 0.000 0.937 313 T HN 0.234 nan 8.240 nan 0.000 0.528 314 L N 0.155 121.417 121.223 0.065 0.000 2.375 314 L HA 0.138 4.446 4.340 -0.053 0.000 0.215 314 L C 2.196 179.008 176.870 -0.097 0.000 1.108 314 L CA 0.423 55.187 54.840 -0.125 0.000 0.830 314 L CB -0.296 41.601 42.059 -0.269 0.000 0.959 314 L HN 0.127 nan 8.230 nan 0.000 0.457 315 D N 0.835 121.247 120.400 0.021 0.000 2.092 315 D HA -0.135 4.473 4.640 -0.053 0.000 0.193 315 D C -0.485 175.853 176.300 0.063 0.000 0.994 315 D CA 1.390 55.415 54.000 0.042 0.000 0.828 315 D CB -1.506 39.328 40.800 0.057 0.000 0.963 315 D HN 0.209 nan 8.370 nan 0.000 0.450 316 P HA -0.080 nan 4.420 nan 0.000 0.218 316 P C 1.732 179.056 177.300 0.041 0.000 1.149 316 P CA 0.603 63.744 63.100 0.069 0.000 0.817 316 P CB 0.135 31.879 31.700 0.072 0.000 0.785 317 V N 0.545 120.514 119.914 0.092 0.000 2.255 317 V HA -0.291 3.797 4.120 -0.053 0.000 0.247 317 V C 2.280 178.422 176.094 0.080 0.000 1.051 317 V CA 2.001 64.357 62.300 0.093 0.000 1.018 317 V CB -1.236 30.592 31.823 0.010 0.000 0.641 317 V HN 0.212 nan 8.190 nan 0.000 0.445 318 E N -0.192 120.029 120.200 0.034 0.000 2.085 318 E HA -0.256 4.062 4.350 -0.053 0.000 0.194 318 E C 2.339 178.990 176.600 0.086 0.000 0.994 318 E CA 1.122 57.591 56.400 0.115 0.000 0.801 318 E CB -0.238 29.529 29.700 0.113 0.000 0.743 318 E HN 0.390 nan 8.360 nan 0.000 0.453 319 K N 0.917 121.350 120.400 0.057 0.000 2.097 319 K HA -0.111 4.177 4.320 -0.053 0.000 0.206 319 K C 2.045 178.669 176.600 0.040 0.000 1.049 319 K CA 1.111 57.422 56.287 0.041 0.000 0.933 319 K CB -0.072 32.443 32.500 0.025 0.000 0.717 319 K HN 0.085 nan 8.250 nan 0.000 0.442 320 A N 1.316 124.163 122.820 0.045 0.000 1.898 320 A HA -0.092 4.196 4.320 -0.053 0.000 0.216 320 A C 2.300 179.926 177.584 0.070 0.000 1.181 320 A CA 1.005 53.070 52.037 0.046 0.000 0.620 320 A CB -0.523 18.503 19.000 0.044 0.000 0.819 320 A HN 0.274 nan 8.150 nan 0.000 0.442 321 L N -0.196 121.087 121.223 0.099 0.000 2.042 321 L HA -0.238 4.070 4.340 -0.053 0.000 0.210 321 L C 2.828 179.740 176.870 0.069 0.000 1.076 321 L CA 1.989 56.891 54.840 0.102 0.000 0.749 321 L CB -0.483 41.655 42.059 0.131 0.000 0.893 321 L HN 0.604 nan 8.230 nan 0.000 0.432 322 R N -0.690 119.846 120.500 0.060 0.000 2.189 322 R HA -0.106 4.202 4.340 -0.053 0.000 0.218 322 R C 1.255 177.577 176.300 0.036 0.000 1.074 322 R CA 1.388 57.514 56.100 0.044 0.000 0.991 322 R CB -0.320 30.003 30.300 0.039 0.000 0.883 322 R HN 0.255 nan 8.270 nan 0.000 0.457 323 D N 1.467 121.890 120.400 0.037 0.000 2.183 323 D HA 0.030 4.638 4.640 -0.053 0.000 0.205 323 D C 1.715 178.036 176.300 0.036 0.000 0.962 323 D CA 1.469 55.488 54.000 0.032 0.000 0.849 323 D CB -0.002 40.815 40.800 0.027 0.000 0.978 323 D HN 0.401 nan 8.370 nan 0.000 0.488 324 A N 0.445 123.291 122.820 0.045 0.000 2.209 324 A HA -0.049 4.239 4.320 -0.053 0.000 0.212 324 A C 0.652 178.263 177.584 0.044 0.000 1.158 324 A CA 0.327 52.393 52.037 0.048 0.000 0.742 324 A CB -0.391 18.645 19.000 0.061 0.000 0.790 324 A HN 0.198 nan 8.150 nan 0.000 0.472 325 K N -1.379 119.045 120.400 0.040 0.000 3.150 325 K HA -0.148 4.140 4.320 -0.053 0.000 0.267 325 K C -1.078 175.542 176.600 0.034 0.000 1.028 325 K CA 0.670 56.977 56.287 0.033 0.000 0.753 325 K CB -1.865 30.652 32.500 0.028 0.000 1.288 325 K HN 0.528 nan 8.250 nan 0.000 0.473 326 L N 0.045 121.292 121.223 0.040 0.000 2.401 326 L HA 0.364 4.672 4.340 -0.053 0.000 0.266 326 L C 0.060 176.951 176.870 0.033 0.000 0.991 326 L CA -1.181 53.681 54.840 0.037 0.000 0.818 326 L CB 1.897 43.986 42.059 0.050 0.000 1.321 326 L HN 0.086 nan 8.230 nan 0.000 0.413 327 D N 0.971 121.379 120.400 0.013 0.000 2.339 327 D HA 0.090 4.698 4.640 -0.053 0.000 0.245 327 D C 1.125 177.424 176.300 -0.001 0.000 1.115 327 D CA -0.351 53.644 54.000 -0.009 0.000 0.917 327 D CB 1.232 42.016 40.800 -0.026 0.000 1.192 327 D HN 0.582 nan 8.370 nan 0.000 0.428 328 K N 0.515 120.884 120.400 -0.051 0.000 2.211 328 K HA -0.170 4.118 4.320 -0.053 0.000 0.204 328 K C 1.480 178.131 176.600 0.085 0.000 1.047 328 K CA 1.555 57.824 56.287 -0.030 0.000 0.935 328 K CB -0.264 31.958 32.500 -0.463 0.000 0.728 328 K HN 0.320 nan 8.250 nan 0.000 0.452 329 S N 0.579 116.275 115.700 -0.007 0.000 2.515 329 S HA -0.084 4.354 4.470 -0.053 0.000 0.231 329 S C 1.503 176.073 174.600 -0.050 0.000 0.987 329 S CA 0.431 58.630 58.200 -0.002 0.000 0.936 329 S CB -0.143 63.040 63.200 -0.029 0.000 0.766 329 S HN 0.493 nan 8.310 nan 0.000 0.528 330 Q N 0.291 120.050 119.800 -0.069 0.000 2.320 330 Q HA 0.299 4.607 4.340 -0.053 0.000 0.201 330 Q C -0.415 175.373 176.000 -0.354 0.000 0.910 330 Q CA -0.012 55.681 55.803 -0.182 0.000 0.946 330 Q CB 0.176 28.869 28.738 -0.075 0.000 1.062 330 Q HN 0.484 nan 8.270 nan 0.000 0.503 331 I N 1.058 121.517 120.570 -0.185 0.000 2.325 331 I HA 0.068 4.206 4.170 -0.053 0.000 0.291 331 I C 0.642 176.605 176.117 -0.258 0.000 1.019 331 I CA 0.030 61.227 61.300 -0.173 0.000 1.302 331 I CB 0.880 38.907 38.000 0.046 0.000 1.401 331 I HN 0.173 nan 8.210 nan 0.000 0.485 332 H N 3.007 122.071 119.070 -0.010 0.000 2.486 332 H HA 0.204 4.728 4.556 -0.052 0.000 0.287 332 H C -0.305 174.983 175.328 -0.067 0.000 1.010 332 H CA 0.425 56.456 56.048 -0.028 0.000 1.324 332 H CB 0.595 30.348 29.762 -0.015 0.000 1.446 332 H HN 0.478 nan 8.280 nan 0.000 0.537 333 D N 0.357 120.766 120.400 0.015 0.000 2.879 333 D HA 0.336 4.944 4.640 -0.053 0.000 0.236 333 D C -0.652 175.551 176.300 -0.162 0.000 1.171 333 D CA -0.365 53.586 54.000 -0.080 0.000 0.868 333 D CB 2.940 43.708 40.800 -0.054 0.000 1.598 333 D HN 0.046 nan 8.370 nan 0.000 0.497 334 I N 1.143 121.567 120.570 -0.243 0.000 2.433 334 I HA 0.401 4.539 4.170 -0.053 0.000 0.292 334 I C -0.421 175.557 176.117 -0.231 0.000 1.001 334 I CA -1.016 60.118 61.300 -0.277 0.000 1.119 334 I CB 2.256 39.989 38.000 -0.445 0.000 1.289 334 I HN -0.087 nan 8.210 nan 0.000 0.438 335 V N 6.830 126.654 119.914 -0.148 0.000 2.531 335 V HA 0.392 4.480 4.120 -0.053 0.000 0.301 335 V C -0.144 175.949 176.094 -0.001 0.000 1.034 335 V CA -0.564 61.639 62.300 -0.162 0.000 0.865 335 V CB 2.174 33.904 31.823 -0.155 0.000 0.995 335 V HN 0.502 nan 8.190 nan 0.000 0.424 336 L N 5.649 126.877 121.223 0.007 0.000 2.260 336 L HA 0.648 4.956 4.340 -0.053 0.000 0.289 336 L C -0.740 176.214 176.870 0.139 0.000 1.057 336 L CA -0.270 54.634 54.840 0.107 0.000 0.811 336 L CB 1.482 43.576 42.059 0.059 0.000 1.184 336 L HN 0.423 nan 8.230 nan 0.000 0.429 337 V N 1.838 121.857 119.914 0.175 0.000 2.925 337 V HA 0.888 4.976 4.120 -0.053 0.000 0.311 337 V C 0.096 176.276 176.094 0.144 0.000 1.104 337 V CA -0.613 61.768 62.300 0.135 0.000 0.954 337 V CB 1.814 33.699 31.823 0.105 0.000 1.022 337 V HN 0.932 nan 8.190 nan 0.000 0.427 338 G N 2.137 111.003 108.800 0.110 0.000 2.895 338 G HA2 0.207 4.135 3.960 -0.053 0.000 0.686 338 G HA3 0.207 4.135 3.960 -0.053 0.000 0.686 338 G C 0.661 175.626 174.900 0.108 0.000 1.108 338 G CA -0.070 45.097 45.100 0.112 0.000 0.761 338 G HN 1.517 nan 8.290 nan 0.000 0.611 339 G N 0.146 108.993 108.800 0.078 0.000 2.470 339 G HA2 0.061 3.989 3.960 -0.053 0.000 0.220 339 G HA3 0.061 3.989 3.960 -0.053 0.000 0.220 339 G C 1.961 176.922 174.900 0.103 0.000 1.121 339 G CA 1.927 47.057 45.100 0.050 0.000 0.766 339 G HN 1.285 nan 8.290 nan 0.000 0.553 340 S N 0.500 116.300 115.700 0.167 0.000 2.453 340 S HA -0.101 4.337 4.470 -0.053 0.000 0.231 340 S C 2.511 177.229 174.600 0.196 0.000 1.005 340 S CA 1.488 59.837 58.200 0.249 0.000 0.949 340 S CB -0.312 63.111 63.200 0.371 0.000 0.774 340 S HN 0.690 nan 8.310 nan 0.000 0.510 341 T N 0.436 115.097 114.554 0.178 0.000 3.155 341 T HA 0.060 4.378 4.350 -0.053 0.000 0.264 341 T C 1.298 176.039 174.700 0.068 0.000 1.160 341 T CA 0.379 62.569 62.100 0.152 0.000 1.075 341 T CB -0.309 68.682 68.868 0.205 0.000 0.921 341 T HN 0.319 nan 8.240 nan 0.000 0.533 342 R N 0.176 120.715 120.500 0.064 0.000 2.299 342 R HA 0.303 4.611 4.340 -0.053 0.000 0.197 342 R C 0.317 176.624 176.300 0.012 0.000 0.971 342 R CA 0.148 56.268 56.100 0.032 0.000 1.030 342 R CB -0.176 30.144 30.300 0.034 0.000 0.932 342 R HN 0.462 nan 8.270 nan 0.000 0.477 343 I N 2.578 123.149 120.570 0.000 0.000 2.363 343 I HA 0.056 4.194 4.170 -0.053 0.000 0.292 343 I C -1.497 174.552 176.117 -0.113 0.000 1.075 343 I CA -2.046 59.236 61.300 -0.029 0.000 1.333 343 I CB 1.392 39.336 38.000 -0.093 0.000 1.415 343 I HN -0.223 nan 8.210 nan 0.000 0.502 344 P HA -0.270 nan 4.420 nan 0.000 0.217 344 P C 1.531 178.746 177.300 -0.142 0.000 1.158 344 P CA 1.345 64.400 63.100 -0.076 0.000 0.887 344 P CB 0.213 31.895 31.700 -0.030 0.000 0.792 345 K N -0.395 119.880 120.400 -0.209 0.000 2.009 345 K HA -0.146 4.142 4.320 -0.053 0.000 0.210 345 K C 1.956 178.334 176.600 -0.370 0.000 1.049 345 K CA 1.478 57.601 56.287 -0.274 0.000 0.929 345 K CB -1.250 31.083 32.500 -0.277 0.000 0.714 345 K HN -0.102 nan 8.250 nan 0.000 0.440 346 I N 1.491 121.700 120.570 -0.602 0.000 2.121 346 I HA -0.402 3.736 4.170 -0.053 0.000 0.243 346 I C 2.314 178.279 176.117 -0.254 0.000 1.047 346 I CA 1.756 62.811 61.300 -0.409 0.000 1.308 346 I CB -1.438 36.371 38.000 -0.318 0.000 1.015 346 I HN 0.418 nan 8.210 nan 0.000 0.410 347 Q N 0.142 119.824 119.800 -0.196 0.000 1.956 347 Q HA -0.291 4.017 4.340 -0.053 0.000 0.208 347 Q C 2.292 178.217 176.000 -0.125 0.000 0.998 347 Q CA 2.405 58.123 55.803 -0.142 0.000 0.855 347 Q CB -0.244 28.438 28.738 -0.094 0.000 0.928 347 Q HN 0.238 nan 8.270 nan 0.000 0.418 348 K N 0.806 121.144 120.400 -0.102 0.000 2.059 348 K HA -0.181 4.107 4.320 -0.053 0.000 0.212 348 K C 1.791 178.361 176.600 -0.050 0.000 1.050 348 K CA 1.531 57.779 56.287 -0.064 0.000 0.927 348 K CB -0.511 31.956 32.500 -0.054 0.000 0.714 348 K HN 0.188 nan 8.250 nan 0.000 0.447 349 L N -0.124 121.050 121.223 -0.081 0.000 2.201 349 L HA -0.135 4.173 4.340 -0.053 0.000 0.212 349 L C 2.206 179.063 176.870 -0.020 0.000 1.105 349 L CA 0.475 55.287 54.840 -0.047 0.000 0.775 349 L CB -0.343 41.669 42.059 -0.079 0.000 0.913 349 L HN 0.215 nan 8.230 nan 0.000 0.440 350 L N -0.770 120.395 121.223 -0.096 0.000 2.127 350 L HA -0.108 4.200 4.340 -0.053 0.000 0.203 350 L C 2.442 179.422 176.870 0.183 0.000 1.080 350 L CA 1.508 56.316 54.840 -0.054 0.000 0.768 350 L CB -0.454 41.363 42.059 -0.404 0.000 0.924 350 L HN 0.163 nan 8.230 nan 0.000 0.444 351 Q N -0.469 119.371 119.800 0.067 0.000 1.993 351 Q HA -0.228 4.080 4.340 -0.053 0.000 0.202 351 Q C 1.756 177.832 176.000 0.126 0.000 0.984 351 Q CA 2.050 57.912 55.803 0.099 0.000 0.837 351 Q CB -0.059 28.690 28.738 0.019 0.000 0.902 351 Q HN 0.519 nan 8.270 nan 0.000 0.423 352 D N 0.052 120.499 120.400 0.079 0.000 2.157 352 D HA -0.228 4.380 4.640 -0.053 0.000 0.191 352 D C 1.544 177.891 176.300 0.077 0.000 1.004 352 D CA 1.186 55.223 54.000 0.062 0.000 0.854 352 D CB -0.523 40.304 40.800 0.046 0.000 0.936 352 D HN 0.249 nan 8.370 nan 0.000 0.446 353 F N 0.155 120.086 119.950 -0.032 0.000 2.161 353 F HA -0.150 4.347 4.527 -0.050 0.000 0.300 353 F C 1.588 177.253 175.800 -0.225 0.000 1.089 353 F CA 1.100 59.023 58.000 -0.128 0.000 1.282 353 F CB -0.227 38.686 39.000 -0.145 0.000 1.010 353 F HN -0.163 nan 8.300 nan 0.000 0.485 354 F N 1.194 121.147 119.950 0.004 0.000 2.663 354 F HA 0.209 4.704 4.527 -0.054 0.000 0.299 354 F C 0.508 176.254 175.800 -0.091 0.000 1.143 354 F CA -0.057 57.894 58.000 -0.082 0.000 1.387 354 F CB -1.258 37.752 39.000 0.015 0.000 1.019 354 F HN -0.034 nan 8.300 nan 0.000 0.523 355 N N 0.541 119.241 118.700 0.001 0.000 2.725 355 N HA -0.208 4.500 4.740 -0.053 0.000 0.251 355 N C 1.084 176.606 175.510 0.019 0.000 1.031 355 N CA 0.470 53.511 53.050 -0.016 0.000 0.720 355 N CB -1.147 37.305 38.487 -0.058 0.000 0.930 355 N HN 0.605 nan 8.380 nan 0.000 0.543 356 G N -0.663 108.160 108.800 0.038 0.000 2.179 356 G HA2 -0.415 3.513 3.960 -0.053 0.000 0.260 356 G HA3 -0.415 3.513 3.960 -0.053 0.000 0.260 356 G C 0.154 175.070 174.900 0.027 0.000 0.977 356 G CA 0.574 45.690 45.100 0.026 0.000 0.641 356 G HN 0.637 nan 8.290 nan 0.000 0.533 357 K N 0.906 121.337 120.400 0.050 0.000 2.489 357 K HA 0.295 4.583 4.320 -0.053 0.000 0.278 357 K C 0.534 177.125 176.600 -0.015 0.000 1.000 357 K CA -0.011 56.290 56.287 0.022 0.000 1.012 357 K CB 0.263 32.785 32.500 0.036 0.000 0.903 357 K HN 0.277 nan 8.250 nan 0.000 0.485 358 E N 2.854 123.035 120.200 -0.033 0.000 2.373 358 E HA 0.116 4.434 4.350 -0.053 0.000 0.267 358 E C -1.137 175.408 176.600 -0.091 0.000 1.032 358 E CA -0.318 56.053 56.400 -0.049 0.000 0.889 358 E CB 0.524 30.203 29.700 -0.035 0.000 0.984 358 E HN 0.297 nan 8.360 nan 0.000 0.425 359 L N 4.354 125.520 121.223 -0.095 0.000 2.307 359 L HA 0.296 4.604 4.340 -0.053 0.000 0.284 359 L C -0.345 176.443 176.870 -0.136 0.000 1.023 359 L CA -0.389 54.370 54.840 -0.135 0.000 0.810 359 L CB 1.423 43.413 42.059 -0.116 0.000 1.231 359 L HN 0.489 nan 8.230 nan 0.000 0.423 360 N N 4.022 122.586 118.700 -0.225 0.000 2.406 360 N HA 0.068 4.776 4.740 -0.053 0.000 0.265 360 N C 0.403 175.803 175.510 -0.183 0.000 1.203 360 N CA 0.160 53.007 53.050 -0.339 0.000 0.945 360 N CB 0.594 38.584 38.487 -0.829 0.000 1.165 360 N HN 0.615 nan 8.380 nan 0.000 0.485 361 K N -1.708 118.705 120.400 0.022 0.000 2.608 361 K HA 0.054 4.342 4.320 -0.053 0.000 0.209 361 K C 1.072 177.747 176.600 0.124 0.000 1.369 361 K CA -0.275 56.070 56.287 0.096 0.000 1.029 361 K CB -0.052 32.463 32.500 0.026 0.000 1.139 361 K HN 0.159 nan 8.250 nan 0.000 0.623 362 S N 0.961 116.752 115.700 0.152 0.000 2.493 362 S HA -0.026 4.412 4.470 -0.053 0.000 0.243 362 S C 0.765 175.369 174.600 0.007 0.000 0.991 362 S CA 0.265 58.510 58.200 0.076 0.000 0.957 362 S CB -0.718 62.529 63.200 0.077 0.000 0.756 362 S HN 0.358 nan 8.310 nan 0.000 0.521 363 I N 2.491 123.056 120.570 -0.008 0.000 2.362 363 I HA 0.245 4.383 4.170 -0.053 0.000 0.289 363 I C -0.717 175.376 176.117 -0.039 0.000 0.994 363 I CA -0.902 60.314 61.300 -0.140 0.000 1.158 363 I CB 1.069 38.779 38.000 -0.484 0.000 1.315 363 I HN -0.039 nan 8.210 nan 0.000 0.451 364 N N 8.428 127.113 118.700 -0.025 0.000 2.236 364 N HA -0.078 4.630 4.740 -0.053 0.000 0.274 364 N C -1.789 173.729 175.510 0.014 0.000 1.339 364 N CA -0.578 52.472 53.050 -0.000 0.000 0.845 364 N CB 0.260 38.744 38.487 -0.004 0.000 1.091 364 N HN 0.365 nan 8.380 nan 0.000 0.489 365 P HA -0.118 nan 4.420 nan 0.000 0.218 365 P C 0.633 177.965 177.300 0.052 0.000 1.149 365 P CA 1.079 64.217 63.100 0.064 0.000 0.817 365 P CB 0.211 31.959 31.700 0.080 0.000 0.785 366 D N -0.715 119.701 120.400 0.027 0.000 2.363 366 D HA -0.101 4.507 4.640 -0.053 0.000 0.226 366 D C 1.128 177.437 176.300 0.015 0.000 1.020 366 D CA 0.702 54.709 54.000 0.012 0.000 0.892 366 D CB -0.625 40.149 40.800 -0.043 0.000 0.900 366 D HN 0.278 nan 8.370 nan 0.000 0.531 367 E N -0.292 119.922 120.200 0.024 0.000 2.511 367 E HA 0.299 4.617 4.350 -0.053 0.000 0.209 367 E C 1.795 178.440 176.600 0.074 0.000 0.986 367 E CA 0.206 56.632 56.400 0.043 0.000 0.974 367 E CB 0.565 30.292 29.700 0.045 0.000 1.030 367 E HN 0.246 nan 8.360 nan 0.000 0.490 368 A N 1.181 124.029 122.820 0.046 0.000 1.902 368 A HA -0.148 4.140 4.320 -0.053 0.000 0.217 368 A C 2.389 180.016 177.584 0.072 0.000 1.181 368 A CA 1.190 53.244 52.037 0.029 0.000 0.623 368 A CB -0.605 18.422 19.000 0.046 0.000 0.818 368 A HN 0.104 nan 8.150 nan 0.000 0.443 369 V N -0.142 119.805 119.914 0.056 0.000 2.295 369 V HA -0.255 3.833 4.120 -0.053 0.000 0.246 369 V C 3.056 179.178 176.094 0.046 0.000 1.049 369 V CA 2.012 64.332 62.300 0.034 0.000 1.024 369 V CB -1.350 30.476 31.823 0.005 0.000 0.648 369 V HN 0.614 nan 8.190 nan 0.000 0.447 370 A N -1.116 121.737 122.820 0.055 0.000 1.902 370 A HA -0.263 4.025 4.320 -0.053 0.000 0.217 370 A C 2.144 179.767 177.584 0.065 0.000 1.181 370 A CA 1.989 54.052 52.037 0.043 0.000 0.623 370 A CB -0.806 18.213 19.000 0.032 0.000 0.818 370 A HN 0.595 nan 8.150 nan 0.000 0.443 371 Y N 0.690 120.974 120.300 -0.026 0.000 2.040 371 Y HA -0.224 4.294 4.550 -0.053 0.000 0.275 371 Y C 2.586 178.475 175.900 -0.020 0.000 1.171 371 Y CA 1.907 59.991 58.100 -0.026 0.000 1.123 371 Y CB -0.835 37.590 38.460 -0.058 0.000 0.963 371 Y HN 0.249 nan 8.280 nan 0.000 0.493 372 G N -0.959 107.977 108.800 0.228 0.000 2.408 372 G HA2 -0.212 3.717 3.960 -0.053 0.000 0.217 372 G HA3 -0.212 3.717 3.960 -0.053 0.000 0.217 372 G C 1.807 176.728 174.900 0.034 0.000 1.150 372 G CA 0.909 46.084 45.100 0.125 0.000 0.776 372 G HN 0.621 nan 8.290 nan 0.000 0.542 373 A N 1.141 123.970 122.820 0.015 0.000 1.933 373 A HA 0.252 4.540 4.320 -0.053 0.000 0.218 373 A C 2.784 180.359 177.584 -0.016 0.000 1.175 373 A CA 2.194 54.224 52.037 -0.011 0.000 0.628 373 A CB -0.672 18.320 19.000 -0.013 0.000 0.814 373 A HN 0.729 nan 8.150 nan 0.000 0.444 374 A N -0.541 122.269 122.820 -0.017 0.000 1.873 374 A HA 0.013 4.301 4.320 -0.053 0.000 0.215 374 A C 2.228 179.797 177.584 -0.024 0.000 1.186 374 A CA 1.717 53.741 52.037 -0.021 0.000 0.616 374 A CB -0.969 17.993 19.000 -0.063 0.000 0.823 374 A HN 0.377 nan 8.150 nan 0.000 0.442 375 V N -0.209 119.672 119.914 -0.055 0.000 2.287 375 V HA -0.302 3.786 4.120 -0.053 0.000 0.248 375 V C 2.768 178.775 176.094 -0.144 0.000 1.053 375 V CA 2.453 64.668 62.300 -0.141 0.000 1.027 375 V CB -0.757 31.028 31.823 -0.063 0.000 0.646 375 V HN 0.664 nan 8.190 nan 0.000 0.447 376 Q N -0.045 119.712 119.800 -0.071 0.000 2.167 376 Q HA -0.058 4.250 4.340 -0.053 0.000 0.202 376 Q C 2.118 178.084 176.000 -0.055 0.000 0.970 376 Q CA 1.785 57.553 55.803 -0.059 0.000 0.855 376 Q CB -0.566 28.150 28.738 -0.037 0.000 0.911 376 Q HN 0.631 nan 8.270 nan 0.000 0.438 377 A N -0.074 122.721 122.820 -0.043 0.000 1.930 377 A HA -0.028 4.260 4.320 -0.053 0.000 0.217 377 A C 2.217 179.783 177.584 -0.029 0.000 1.175 377 A CA 1.646 53.668 52.037 -0.026 0.000 0.627 377 A CB -0.955 18.040 19.000 -0.009 0.000 0.815 377 A HN 0.455 nan 8.150 nan 0.000 0.443 378 A N 0.095 122.884 122.820 -0.052 0.000 1.873 378 A HA -0.061 4.227 4.320 -0.053 0.000 0.215 378 A C 2.108 179.636 177.584 -0.094 0.000 1.186 378 A CA 1.468 53.468 52.037 -0.061 0.000 0.616 378 A CB -0.604 18.311 19.000 -0.142 0.000 0.823 378 A HN 0.480 nan 8.150 nan 0.000 0.442 379 I N -0.199 120.290 120.570 -0.135 0.000 2.208 379 I HA -0.247 3.891 4.170 -0.053 0.000 0.245 379 I C 1.941 178.026 176.117 -0.053 0.000 1.097 379 I CA 1.156 62.395 61.300 -0.101 0.000 1.363 379 I CB -0.291 37.650 38.000 -0.098 0.000 1.051 379 I HN 0.253 nan 8.210 nan 0.000 0.413 380 L N -0.257 120.942 121.223 -0.041 0.000 2.622 380 L HA -0.058 4.250 4.340 -0.053 0.000 0.233 380 L C 2.129 178.989 176.870 -0.016 0.000 1.156 380 L CA 0.368 55.194 54.840 -0.023 0.000 0.866 380 L CB -0.340 41.709 42.059 -0.017 0.000 0.980 380 L HN 0.177 nan 8.230 nan 0.000 0.448 381 S N -0.628 115.061 115.700 -0.018 0.000 2.444 381 S HA 0.247 4.685 4.470 -0.053 0.000 0.223 381 S C 1.386 175.981 174.600 -0.008 0.000 1.054 381 S CA 0.744 58.939 58.200 -0.008 0.000 0.947 381 S CB 0.729 63.928 63.200 -0.002 0.000 0.850 381 S HN 0.494 nan 8.310 nan 0.000 0.527 382 G N 1.608 110.400 108.800 -0.013 0.000 2.147 382 G HA2 -0.108 3.820 3.960 -0.053 0.000 0.128 382 G HA3 -0.108 3.820 3.960 -0.053 0.000 0.128 382 G C -0.228 174.676 174.900 0.006 0.000 1.026 382 G CA 0.088 45.184 45.100 -0.007 0.000 0.693 382 G HN 0.365 nan 8.290 nan 0.000 0.499 383 D N 0.116 120.523 120.400 0.011 0.000 2.340 383 D HA 0.159 4.767 4.640 -0.053 0.000 0.220 383 D C 0.852 177.195 176.300 0.071 0.000 1.039 383 D CA 0.716 54.753 54.000 0.062 0.000 0.866 383 D CB 0.623 41.491 40.800 0.113 0.000 0.913 383 D HN 0.553 nan 8.370 nan 0.000 0.523 384 K N 0.404 120.785 120.400 -0.031 0.000 2.652 384 K HA 0.314 4.602 4.320 -0.053 0.000 0.249 384 K C -0.999 175.571 176.600 -0.051 0.000 0.986 384 K CA -0.304 55.934 56.287 -0.081 0.000 0.867 384 K CB 1.790 34.097 32.500 -0.322 0.000 1.201 384 K HN -0.219 nan 8.250 nan 0.000 0.450 385 S N 2.640 118.334 115.700 -0.009 0.000 2.713 385 S HA 0.457 4.895 4.470 -0.053 0.000 0.296 385 S C -0.782 173.816 174.600 -0.002 0.000 1.114 385 S CA -0.106 58.091 58.200 -0.005 0.000 0.997 385 S CB 0.620 63.825 63.200 0.009 0.000 1.249 385 S HN 0.784 nan 8.310 nan 0.000 0.534 386 E N 0.000 120.201 120.200 0.002 0.000 2.725 386 E HA 0.000 4.318 4.350 -0.053 0.000 0.291 386 E CA 0.000 56.403 56.400 0.004 0.000 0.976 386 E CB 0.000 29.708 29.700 0.013 0.000 0.812 386 E HN 0.000 nan 8.360 nan 0.000 0.440