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 1vyw_1_A DATA FIRST_RESID -3 DATA SEQUENCE PLVDMENFQK VEKIGEGTYG VVYKARNKLT GEVVALKKIR LDTETEGVPS DATA SEQUENCE TAIREISLLK ELNHPNIVKL LDVIHTENKL YLVFEFLHQD LKKFMDASAL DATA SEQUENCE TGIPLPLIKS YLFQLLQGLA FCHSHRVLHR DLKPQNLLIN TEGAIKLADF DATA SEQUENCE GLARAFGVPV RTYTHEVVTL WYRAPEILLG CKYYSTAVDI WSLGCIFAEM DATA SEQUENCE VTRRALFPGD SEIDQLFRIF RTLGTPDEVV WPGVTSMPDY KPSFPKWARQ DATA SEQUENCE DFSKVVPPLD EDGRSLLSQM LHYDPNKRIS AKAALAHPFF QDVTKPVPHL DATA SEQUENCE RL 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 -3 P HA 0.000 nan 4.420 nan 0.000 0.216 -3 P C 0.000 177.316 177.300 0.026 0.000 1.155 -3 P CA 0.000 63.121 63.100 0.035 0.000 0.800 -3 P CB 0.000 31.727 31.700 0.044 0.000 0.726 -2 L N 1.065 122.300 121.223 0.021 0.000 2.552 -2 L HA 0.046 4.386 4.340 -0.000 0.000 0.227 -2 L C 2.327 179.185 176.870 -0.021 0.000 1.146 -2 L CA 0.811 55.656 54.840 0.007 0.000 0.858 -2 L CB -0.479 41.592 42.059 0.020 0.000 0.969 -2 L HN -0.024 nan 8.230 nan 0.000 0.451 -1 V N -0.732 119.167 119.914 -0.025 0.000 2.379 -1 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 -1 V C 1.897 177.946 176.094 -0.074 0.000 1.044 -1 V CA 1.691 63.964 62.300 -0.044 0.000 1.036 -1 V CB -0.495 31.305 31.823 -0.040 0.000 0.664 -1 V HN 0.367 nan 8.190 nan 0.000 0.453 0 D N -0.221 120.139 120.400 -0.066 0.000 2.117 0 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 0 D C 2.113 178.348 176.300 -0.109 0.000 0.982 0 D CA 1.022 54.962 54.000 -0.100 0.000 0.828 0 D CB -0.241 40.542 40.800 -0.029 0.000 0.967 0 D HN 0.172 nan 8.370 nan 0.000 0.464 1 M N 0.501 120.068 119.600 -0.055 0.000 2.279 1 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 1 M C 1.601 177.873 176.300 -0.045 0.000 1.062 1 M CA 1.051 56.317 55.300 -0.056 0.000 1.099 1 M CB -0.506 31.972 32.600 -0.205 0.000 1.394 1 M HN 0.027 nan 8.290 nan 0.000 0.426 2 E N 0.179 120.333 120.200 -0.077 0.000 2.274 2 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 2 E C 1.230 177.760 176.600 -0.116 0.000 0.996 2 E CA 0.527 56.882 56.400 -0.075 0.000 0.840 2 E CB -0.240 29.421 29.700 -0.066 0.000 0.772 2 E HN 0.501 nan 8.360 nan 0.000 0.491 3 N N -0.021 118.547 118.700 -0.220 0.000 2.461 3 N HA -0.027 4.713 4.740 -0.000 0.000 0.188 3 N C -0.438 174.808 175.510 -0.441 0.000 1.134 3 N CA 0.280 53.126 53.050 -0.341 0.000 0.878 3 N CB 0.038 38.254 38.487 -0.452 0.000 0.972 3 N HN -0.006 nan 8.380 nan 0.000 0.456 4 F N 0.590 120.484 119.950 -0.093 0.000 2.458 4 F HA 0.330 4.857 4.527 -0.000 0.000 0.336 4 F C 0.533 176.280 175.800 -0.089 0.000 1.114 4 F CA -1.163 56.783 58.000 -0.091 0.000 0.987 4 F CB 1.494 40.425 39.000 -0.114 0.000 1.130 4 F HN -0.239 nan 8.300 nan 0.000 0.458 5 Q N 3.766 123.656 119.800 0.150 0.000 2.325 5 Q HA 0.321 4.661 4.340 -0.000 0.000 0.262 5 Q C -1.043 174.974 176.000 0.028 0.000 0.968 5 Q CA -0.547 55.285 55.803 0.049 0.000 0.877 5 Q CB 1.025 29.776 28.738 0.022 0.000 1.253 5 Q HN 0.479 nan 8.270 nan 0.000 0.448 6 K N 3.021 123.402 120.400 -0.031 0.000 2.322 6 K HA 0.149 4.469 4.320 -0.000 0.000 0.283 6 K C 0.090 176.675 176.600 -0.025 0.000 1.042 6 K CA -0.239 56.004 56.287 -0.074 0.000 0.958 6 K CB 1.202 33.576 32.500 -0.211 0.000 0.984 6 K HN 0.495 nan 8.250 nan 0.000 0.473 7 V N 2.267 122.183 119.914 0.004 0.000 2.490 7 V HA -0.061 4.059 4.120 -0.000 0.000 0.238 7 V C 0.347 176.469 176.094 0.046 0.000 1.056 7 V CA 1.023 63.328 62.300 0.007 0.000 1.075 7 V CB -0.157 31.646 31.823 -0.033 0.000 0.746 7 V HN 0.970 nan 8.190 nan 0.000 0.479 8 E N -0.765 119.496 120.200 0.101 0.000 2.409 8 E HA 0.348 4.698 4.350 -0.000 0.000 0.280 8 E C -1.128 175.607 176.600 0.225 0.000 1.079 8 E CA -0.913 55.574 56.400 0.144 0.000 0.840 8 E CB 1.572 31.323 29.700 0.087 0.000 1.309 8 E HN 0.067 nan 8.360 nan 0.000 0.447 9 K N 1.485 122.002 120.400 0.196 0.000 2.322 9 K HA 0.264 4.584 4.320 -0.000 0.000 0.283 9 K C 0.149 176.760 176.600 0.018 0.000 1.042 9 K CA -0.058 56.260 56.287 0.051 0.000 0.958 9 K CB 0.561 33.046 32.500 -0.025 0.000 0.984 9 K HN 0.588 nan 8.250 nan 0.000 0.473 10 I N 1.917 122.477 120.570 -0.017 0.000 2.556 10 I HA 0.153 4.323 4.170 -0.000 0.000 0.251 10 I C 1.083 177.189 176.117 -0.018 0.000 1.105 10 I CA 0.459 61.775 61.300 0.026 0.000 1.436 10 I CB 0.515 38.554 38.000 0.065 0.000 1.139 10 I HN 0.789 nan 8.210 nan 0.000 0.438 11 G N -0.556 108.203 108.800 -0.068 0.000 2.608 11 G HA2 0.417 4.377 3.960 -0.000 0.000 0.291 11 G HA3 0.417 4.377 3.960 -0.000 0.000 0.291 11 G C -1.291 173.552 174.900 -0.094 0.000 1.425 11 G CA -0.308 44.756 45.100 -0.060 0.000 0.787 11 G HN -0.081 nan 8.290 nan 0.000 0.484 12 E N -1.307 118.839 120.200 -0.090 0.000 3.158 12 E HA 0.785 5.135 4.350 -0.000 0.000 0.260 12 E C 0.551 177.022 176.600 -0.215 0.000 0.630 12 E CA 0.611 56.932 56.400 -0.132 0.000 1.795 12 E CB 1.316 30.942 29.700 -0.123 0.000 1.938 12 E HN 1.842 nan 8.360 nan 0.000 0.442 13 G N -1.675 106.934 108.800 -0.320 0.000 2.357 13 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.643 13 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.643 13 G C 0.330 174.873 174.900 -0.595 0.000 1.358 13 G CA -0.090 44.645 45.100 -0.608 0.000 0.986 13 G HN 0.357 nan 8.290 nan 0.000 0.620 14 T N 0.416 114.606 114.554 -0.606 0.000 2.698 14 T HA -0.057 4.293 4.350 -0.000 0.000 0.260 14 T C 2.174 176.709 174.700 -0.275 0.000 1.044 14 T CA 2.971 64.872 62.100 -0.333 0.000 1.149 14 T CB -0.574 68.176 68.868 -0.196 0.000 0.864 14 T HN 0.864 nan 8.240 nan 0.000 0.419 15 Y N 1.967 122.251 120.300 -0.027 0.000 2.228 15 Y HA 0.185 4.735 4.550 -0.000 0.000 0.285 15 Y C 1.332 177.210 175.900 -0.036 0.000 1.178 15 Y CA 0.230 58.315 58.100 -0.026 0.000 1.202 15 Y CB -1.183 37.267 38.460 -0.016 0.000 0.974 15 Y HN 0.402 nan 8.280 nan 0.000 0.527 16 G N -1.030 107.817 108.800 0.079 0.000 2.470 16 G HA2 0.324 4.284 3.960 -0.000 0.000 0.145 16 G HA3 0.324 4.284 3.960 -0.000 0.000 0.145 16 G C -1.724 173.205 174.900 0.048 0.000 1.223 16 G CA -0.381 44.774 45.100 0.091 0.000 1.058 16 G HN 0.244 nan 8.290 nan 0.000 0.469 17 V N -0.010 119.940 119.914 0.061 0.000 2.823 17 V HA 0.740 4.860 4.120 -0.000 0.000 0.312 17 V C -0.325 175.715 176.094 -0.091 0.000 1.072 17 V CA -0.740 61.507 62.300 -0.088 0.000 0.937 17 V CB 1.820 33.486 31.823 -0.261 0.000 1.013 17 V HN 0.835 nan 8.190 nan 0.000 0.430 18 V N 3.707 123.514 119.914 -0.178 0.000 2.409 18 V HA 0.539 4.659 4.120 -0.000 0.000 0.291 18 V C -1.205 174.771 176.094 -0.196 0.000 1.020 18 V CA -0.659 61.593 62.300 -0.080 0.000 0.848 18 V CB 1.320 33.142 31.823 -0.002 0.000 0.990 18 V HN 0.756 nan 8.190 nan 0.000 0.430 19 Y N 2.317 122.664 120.300 0.079 0.000 2.468 19 Y HA 0.516 5.066 4.550 -0.000 0.000 0.342 19 Y C 0.314 176.245 175.900 0.051 0.000 1.021 19 Y CA -0.905 57.230 58.100 0.060 0.000 1.079 19 Y CB 1.697 40.184 38.460 0.046 0.000 1.226 19 Y HN 0.489 nan 8.280 nan 0.000 0.460 20 K N 1.891 122.415 120.400 0.207 0.000 2.249 20 K HA 0.772 5.092 4.320 -0.000 0.000 0.280 20 K C -1.002 175.613 176.600 0.024 0.000 1.033 20 K CA -0.148 56.181 56.287 0.070 0.000 0.946 20 K CB 0.483 32.954 32.500 -0.050 0.000 1.005 20 K HN 0.843 nan 8.250 nan 0.000 0.469 21 A N 3.855 126.655 122.820 -0.035 0.000 2.593 21 A HA 0.598 4.918 4.320 -0.000 0.000 0.290 21 A C -1.494 176.097 177.584 0.012 0.000 1.126 21 A CA -0.915 51.111 52.037 -0.019 0.000 0.695 21 A CB 1.554 20.518 19.000 -0.060 0.000 1.290 21 A HN 0.814 nan 8.150 nan 0.000 0.414 22 R N 1.077 121.636 120.500 0.098 0.000 2.561 22 R HA 0.325 4.665 4.340 -0.000 0.000 0.297 22 R C -1.180 175.246 176.300 0.209 0.000 0.969 22 R CA -0.657 55.510 56.100 0.112 0.000 0.879 22 R CB 1.203 31.517 30.300 0.025 0.000 1.178 22 R HN 0.809 nan 8.270 nan 0.000 0.445 23 N N 3.510 122.311 118.700 0.169 0.000 2.420 23 N HA 0.002 4.742 4.740 -0.000 0.000 0.262 23 N C 0.060 175.529 175.510 -0.068 0.000 1.144 23 N CA 0.370 53.402 53.050 -0.029 0.000 0.952 23 N CB 1.099 39.558 38.487 -0.046 0.000 1.081 23 N HN 0.635 nan 8.380 nan 0.000 0.480 24 K N 3.104 123.436 120.400 -0.114 0.000 2.147 24 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 24 K C 1.506 178.057 176.600 -0.082 0.000 1.049 24 K CA 1.074 57.312 56.287 -0.081 0.000 0.936 24 K CB 0.254 32.702 32.500 -0.086 0.000 0.722 24 K HN 0.531 nan 8.250 nan 0.000 0.446 25 L N 0.119 121.275 121.223 -0.112 0.000 2.209 25 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 25 L C 2.405 179.236 176.870 -0.066 0.000 1.094 25 L CA 1.206 55.992 54.840 -0.089 0.000 0.790 25 L CB -0.264 41.730 42.059 -0.109 0.000 0.932 25 L HN 0.312 nan 8.230 nan 0.000 0.447 26 T N -5.198 109.316 114.554 -0.066 0.000 2.990 26 T HA 0.263 4.613 4.350 -0.000 0.000 0.249 26 T C 1.498 176.185 174.700 -0.021 0.000 1.039 26 T CA 0.566 62.642 62.100 -0.039 0.000 1.036 26 T CB 0.913 69.760 68.868 -0.035 0.000 0.994 26 T HN 0.354 nan 8.240 nan 0.000 0.489 27 G N 1.592 110.380 108.800 -0.019 0.000 2.176 27 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.253 27 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.253 27 G C -0.116 174.789 174.900 0.010 0.000 0.979 27 G CA 0.254 45.351 45.100 -0.006 0.000 0.641 27 G HN 0.897 nan 8.290 nan 0.000 0.530 28 E N 0.715 120.928 120.200 0.023 0.000 2.415 28 E HA 0.352 4.702 4.350 -0.000 0.000 0.263 28 E C 0.414 177.051 176.600 0.062 0.000 0.995 28 E CA -0.295 56.133 56.400 0.046 0.000 0.915 28 E CB 0.553 30.291 29.700 0.063 0.000 0.951 28 E HN 0.184 nan 8.360 nan 0.000 0.449 29 V N 5.846 125.778 119.914 0.031 0.000 2.546 29 V HA 0.322 4.442 4.120 -0.000 0.000 0.284 29 V C 0.389 176.510 176.094 0.045 0.000 1.050 29 V CA -0.204 62.081 62.300 -0.024 0.000 0.981 29 V CB 0.894 32.630 31.823 -0.143 0.000 0.990 29 V HN 0.597 nan 8.190 nan 0.000 0.474 30 V N 1.734 121.670 119.914 0.037 0.000 3.182 30 V HA 1.034 5.154 4.120 -0.000 0.000 0.308 30 V C -0.427 175.747 176.094 0.134 0.000 1.240 30 V CA -0.933 61.436 62.300 0.115 0.000 1.063 30 V CB 2.029 33.888 31.823 0.061 0.000 1.076 30 V HN 1.095 nan 8.190 nan 0.000 0.446 31 A N 1.685 124.628 122.820 0.206 0.000 2.287 31 A HA 0.849 5.169 4.320 -0.000 0.000 0.317 31 A C -0.830 176.862 177.584 0.181 0.000 1.220 31 A CA -0.561 51.612 52.037 0.228 0.000 0.835 31 A CB 0.748 19.893 19.000 0.240 0.000 1.180 31 A HN 0.973 nan 8.150 nan 0.000 0.500 32 L N 2.581 123.881 121.223 0.129 0.000 2.280 32 L HA 0.401 4.741 4.340 -0.000 0.000 0.287 32 L C 0.198 177.210 176.870 0.236 0.000 1.023 32 L CA -0.461 54.449 54.840 0.116 0.000 0.819 32 L CB 1.548 43.619 42.059 0.019 0.000 1.212 32 L HN 0.772 nan 8.230 nan 0.000 0.420 33 K N 4.959 125.508 120.400 0.247 0.000 2.264 33 K HA 0.227 4.547 4.320 -0.000 0.000 0.277 33 K C -0.435 176.249 176.600 0.141 0.000 1.067 33 K CA -0.529 55.870 56.287 0.186 0.000 0.900 33 K CB 0.763 33.371 32.500 0.180 0.000 1.124 33 K HN 0.323 nan 8.250 nan 0.000 0.469 34 K N 5.733 126.209 120.400 0.128 0.000 2.227 34 K HA 0.279 4.599 4.320 -0.000 0.000 0.280 34 K C -0.954 175.590 176.600 -0.094 0.000 1.041 34 K CA -0.474 55.767 56.287 -0.077 0.000 0.905 34 K CB 0.641 33.200 32.500 0.098 0.000 1.068 34 K HN 0.594 nan 8.250 nan 0.000 0.470 35 I N 5.136 125.574 120.570 -0.220 0.000 2.410 35 I HA 0.304 4.474 4.170 -0.000 0.000 0.286 35 I C -0.037 175.999 176.117 -0.134 0.000 1.009 35 I CA -0.858 60.378 61.300 -0.106 0.000 1.111 35 I CB 1.695 39.648 38.000 -0.078 0.000 1.262 35 I HN 0.501 nan 8.210 nan 0.000 0.443 36 R N 5.932 126.392 120.500 -0.066 0.000 2.340 36 R HA 0.354 4.694 4.340 -0.000 0.000 0.300 36 R C 0.323 176.609 176.300 -0.024 0.000 1.069 36 R CA -0.276 55.797 56.100 -0.045 0.000 0.984 36 R CB 1.029 31.320 30.300 -0.015 0.000 1.003 36 R HN 0.639 nan 8.270 nan 0.000 0.459 37 L N 2.195 123.411 121.223 -0.011 0.000 2.700 37 L HA 0.137 4.477 4.340 -0.000 0.000 0.234 37 L C 0.175 177.056 176.870 0.019 0.000 1.156 37 L CA 0.273 55.119 54.840 0.009 0.000 0.946 37 L CB 0.234 42.312 42.059 0.033 0.000 1.216 37 L HN 0.545 nan 8.230 nan 0.000 0.493 38 D N -0.856 119.553 120.400 0.015 0.000 2.501 38 D HA 0.096 4.736 4.640 -0.000 0.000 0.226 38 D C 0.913 177.219 176.300 0.011 0.000 1.198 38 D CA 0.255 54.265 54.000 0.016 0.000 0.830 38 D CB 0.935 41.746 40.800 0.019 0.000 1.014 38 D HN 0.057 nan 8.370 nan 0.000 0.496 39 T N 0.680 115.238 114.554 0.007 0.000 3.186 39 T HA 0.030 4.380 4.350 -0.000 0.000 0.257 39 T C 1.202 175.904 174.700 0.003 0.000 1.029 39 T CA 0.013 62.114 62.100 0.003 0.000 0.916 39 T CB 0.502 69.369 68.868 -0.002 0.000 1.041 39 T HN 0.248 nan 8.240 nan 0.000 0.562 40 E N -0.582 119.623 120.200 0.007 0.000 2.058 40 E HA -0.096 4.254 4.350 -0.000 0.000 0.189 40 E C 0.433 177.040 176.600 0.012 0.000 0.942 40 E CA 0.841 57.245 56.400 0.008 0.000 1.323 40 E CB -1.265 28.440 29.700 0.008 0.000 3.151 40 E HN 0.414 nan 8.360 nan 0.000 0.878 41 T N 0.257 114.820 114.554 0.015 0.000 3.708 41 T HA -0.227 4.123 4.350 -0.000 0.000 0.375 41 T C 0.388 175.100 174.700 0.019 0.000 0.763 41 T CA 1.710 63.821 62.100 0.019 0.000 1.915 41 T CB -1.908 66.969 68.868 0.016 0.000 1.783 41 T HN 0.237 nan 8.240 nan 0.000 0.734 42 E N 0.298 120.510 120.200 0.020 0.000 2.583 42 E HA 0.501 4.851 4.350 -0.000 0.000 0.213 42 E C 1.331 177.947 176.600 0.026 0.000 0.989 42 E CA 0.998 57.410 56.400 0.020 0.000 0.991 42 E CB 0.513 30.223 29.700 0.017 0.000 1.040 42 E HN 1.251 nan 8.360 nan 0.000 0.481 43 G N -0.383 108.437 108.800 0.033 0.000 2.568 43 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.222 43 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.222 43 G C -0.546 174.376 174.900 0.038 0.000 1.321 43 G CA -0.471 44.657 45.100 0.047 0.000 0.893 43 G HN 0.157 nan 8.290 nan 0.000 0.569 44 V N 3.067 123.005 119.914 0.040 0.000 2.521 44 V HA 0.352 4.472 4.120 -0.000 0.000 0.286 44 V C -1.174 174.922 176.094 0.003 0.000 1.034 44 V CA -0.196 62.102 62.300 -0.004 0.000 1.045 44 V CB 0.903 32.713 31.823 -0.021 0.000 0.974 44 V HN 0.646 nan 8.190 nan 0.000 0.480 45 P HA 0.105 nan 4.420 nan 0.000 0.267 45 P C 0.819 178.131 177.300 0.020 0.000 1.200 45 P CA 0.151 63.262 63.100 0.018 0.000 0.772 45 P CB 0.533 32.250 31.700 0.029 0.000 0.855 46 S N 0.753 116.471 115.700 0.029 0.000 2.399 46 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 46 S C 1.800 176.421 174.600 0.036 0.000 1.022 46 S CA 1.931 60.149 58.200 0.031 0.000 0.983 46 S CB -0.983 62.239 63.200 0.036 0.000 0.803 46 S HN 0.739 nan 8.310 nan 0.000 0.480 47 T N 1.043 115.624 114.554 0.045 0.000 2.777 47 T HA 0.054 4.404 4.350 -0.000 0.000 0.266 47 T C 1.970 176.686 174.700 0.027 0.000 1.040 47 T CA 1.044 63.172 62.100 0.047 0.000 1.141 47 T CB -0.568 68.344 68.868 0.074 0.000 0.868 47 T HN 0.352 nan 8.240 nan 0.000 0.444 48 A N 2.035 124.862 122.820 0.012 0.000 1.873 48 A HA 0.086 4.406 4.320 -0.000 0.000 0.215 48 A C 2.415 179.994 177.584 -0.008 0.000 1.186 48 A CA 1.222 53.252 52.037 -0.012 0.000 0.616 48 A CB -0.757 18.220 19.000 -0.038 0.000 0.823 48 A HN 0.439 nan 8.150 nan 0.000 0.442 49 I N -0.067 120.503 120.570 -0.001 0.000 2.113 49 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 49 I C 2.630 178.755 176.117 0.013 0.000 1.064 49 I CA 1.828 63.130 61.300 0.005 0.000 1.320 49 I CB -1.281 36.728 38.000 0.014 0.000 1.028 49 I HN 0.378 nan 8.210 nan 0.000 0.406 50 R N 0.123 120.639 120.500 0.025 0.000 2.062 50 R HA -0.170 4.170 4.340 -0.000 0.000 0.229 50 R C 2.240 178.568 176.300 0.047 0.000 1.128 50 R CA 1.368 57.491 56.100 0.039 0.000 0.960 50 R CB -0.312 30.017 30.300 0.049 0.000 0.855 50 R HN 0.431 nan 8.270 nan 0.000 0.432 51 E N 1.052 121.284 120.200 0.053 0.000 2.058 51 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 51 E C 1.899 178.506 176.600 0.012 0.000 0.997 51 E CA 1.331 57.775 56.400 0.074 0.000 0.801 51 E CB -0.048 29.708 29.700 0.093 0.000 0.746 51 E HN 0.254 nan 8.360 nan 0.000 0.450 52 I N 1.016 121.580 120.570 -0.009 0.000 2.113 52 I HA -0.296 3.874 4.170 -0.000 0.000 0.238 52 I C 2.772 178.862 176.117 -0.045 0.000 1.070 52 I CA 1.485 62.756 61.300 -0.048 0.000 1.332 52 I CB -0.523 37.446 38.000 -0.052 0.000 1.044 52 I HN 0.245 nan 8.210 nan 0.000 0.402 53 S N 1.240 116.927 115.700 -0.020 0.000 2.383 53 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 53 S C 1.938 176.529 174.600 -0.015 0.000 1.030 53 S CA 1.109 59.301 58.200 -0.013 0.000 1.002 53 S CB -0.804 62.397 63.200 0.002 0.000 0.829 53 S HN 0.411 nan 8.310 nan 0.000 0.467 54 L N -0.373 120.843 121.223 -0.010 0.000 2.162 54 L HA 0.158 4.498 4.340 -0.000 0.000 0.205 54 L C 2.535 179.349 176.870 -0.092 0.000 1.086 54 L CA 0.359 55.193 54.840 -0.010 0.000 0.778 54 L CB -0.482 41.612 42.059 0.058 0.000 0.928 54 L HN 0.268 nan 8.230 nan 0.000 0.446 55 L N 1.021 122.145 121.223 -0.165 0.000 2.093 55 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 55 L C 2.611 179.383 176.870 -0.163 0.000 1.085 55 L CA 1.741 56.413 54.840 -0.279 0.000 0.755 55 L CB -0.667 41.233 42.059 -0.265 0.000 0.904 55 L HN 0.303 nan 8.230 nan 0.000 0.435 56 K N -1.165 119.171 120.400 -0.107 0.000 2.442 56 K HA -0.154 4.166 4.320 -0.000 0.000 0.198 56 K C 1.449 178.025 176.600 -0.040 0.000 1.042 56 K CA 1.380 57.622 56.287 -0.075 0.000 0.958 56 K CB -0.220 32.243 32.500 -0.062 0.000 0.766 56 K HN 0.419 nan 8.250 nan 0.000 0.474 57 E N 0.665 120.847 120.200 -0.031 0.000 2.400 57 E HA 0.138 4.488 4.350 -0.000 0.000 0.195 57 E C -0.174 176.447 176.600 0.036 0.000 1.012 57 E CA -0.061 56.349 56.400 0.016 0.000 0.875 57 E CB 0.308 30.026 29.700 0.030 0.000 0.859 57 E HN 0.269 nan 8.360 nan 0.000 0.498 58 L N 2.186 123.402 121.223 -0.011 0.000 2.272 58 L HA 0.291 4.631 4.340 -0.000 0.000 0.284 58 L C -0.189 176.684 176.870 0.005 0.000 1.045 58 L CA -0.308 54.559 54.840 0.045 0.000 0.842 58 L CB 0.592 42.631 42.059 -0.033 0.000 1.224 58 L HN -0.029 nan 8.230 nan 0.000 0.430 59 N N 3.702 122.423 118.700 0.036 0.000 2.511 59 N HA 0.268 5.008 4.740 -0.000 0.000 0.249 59 N C -1.453 173.874 175.510 -0.305 0.000 0.971 59 N CA -0.320 52.675 53.050 -0.091 0.000 0.938 59 N CB 0.937 39.398 38.487 -0.043 0.000 1.131 59 N HN 0.595 nan 8.380 nan 0.000 0.505 60 H N 3.939 122.741 119.070 -0.447 0.000 3.046 60 H HA 0.244 4.800 4.556 -0.000 0.000 0.363 60 H C -2.224 172.910 175.328 -0.323 0.000 1.203 60 H CA -1.106 54.578 56.048 -0.607 0.000 1.169 60 H CB 2.591 31.760 29.762 -0.988 0.000 1.851 60 H HN 0.342 nan 8.280 nan 0.000 0.546 61 P HA -0.078 nan 4.420 nan 0.000 0.219 61 P C 0.022 177.263 177.300 -0.098 0.000 1.146 61 P CA 1.164 64.081 63.100 -0.306 0.000 0.808 61 P CB 0.354 31.837 31.700 -0.362 0.000 0.779 62 N N -0.620 118.155 118.700 0.126 0.000 2.279 62 N HA 0.236 4.976 4.740 -0.000 0.000 0.226 62 N C 0.012 175.567 175.510 0.075 0.000 1.126 62 N CA -0.100 53.013 53.050 0.105 0.000 0.846 62 N CB 0.139 38.687 38.487 0.102 0.000 1.050 62 N HN 0.179 nan 8.380 nan 0.000 0.502 63 I N 0.447 121.059 120.570 0.070 0.000 2.533 63 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 63 I C -0.212 175.921 176.117 0.027 0.000 1.056 63 I CA -1.132 60.210 61.300 0.070 0.000 1.057 63 I CB 2.305 40.329 38.000 0.039 0.000 1.240 63 I HN -0.195 nan 8.210 nan 0.000 0.423 64 V N 7.067 127.017 119.914 0.061 0.000 2.617 64 V HA -0.002 4.118 4.120 -0.000 0.000 0.304 64 V C 0.320 176.462 176.094 0.079 0.000 1.040 64 V CA 0.340 62.675 62.300 0.060 0.000 1.149 64 V CB 0.404 32.263 31.823 0.060 0.000 0.914 64 V HN 0.639 nan 8.190 nan 0.000 0.487 65 K N 6.105 126.553 120.400 0.081 0.000 2.297 65 K HA 0.349 4.669 4.320 -0.000 0.000 0.286 65 K C -0.576 176.059 176.600 0.059 0.000 1.053 65 K CA -0.544 55.767 56.287 0.040 0.000 0.940 65 K CB 1.229 33.732 32.500 0.005 0.000 1.019 65 K HN 0.549 nan 8.250 nan 0.000 0.475 66 L N 5.398 126.571 121.223 -0.084 0.000 2.261 66 L HA 0.150 4.490 4.340 -0.000 0.000 0.289 66 L C 0.310 177.047 176.870 -0.223 0.000 1.059 66 L CA 0.309 54.943 54.840 -0.343 0.000 0.816 66 L CB 0.374 42.218 42.059 -0.359 0.000 1.191 66 L HN 0.729 nan 8.230 nan 0.000 0.431 67 L N 2.992 124.091 121.223 -0.208 0.000 2.162 67 L HA 0.265 4.605 4.340 -0.000 0.000 0.205 67 L C 0.364 177.183 176.870 -0.085 0.000 1.086 67 L CA 0.500 55.282 54.840 -0.096 0.000 0.778 67 L CB -0.090 41.953 42.059 -0.028 0.000 0.928 67 L HN 0.657 nan 8.230 nan 0.000 0.446 68 D N -2.049 118.273 120.400 -0.130 0.000 2.671 68 D HA 0.405 5.045 4.640 -0.000 0.000 0.273 68 D C -1.606 174.635 176.300 -0.099 0.000 1.264 68 D CA -0.198 53.761 54.000 -0.070 0.000 0.788 68 D CB 2.865 43.676 40.800 0.019 0.000 1.324 68 D HN -0.357 nan 8.370 nan 0.000 0.424 69 V N 1.840 121.733 119.914 -0.036 0.000 2.569 69 V HA 0.512 4.632 4.120 -0.000 0.000 0.301 69 V C -0.647 175.482 176.094 0.060 0.000 1.044 69 V CA -0.597 61.694 62.300 -0.015 0.000 0.874 69 V CB 1.640 33.444 31.823 -0.032 0.000 1.002 69 V HN 0.373 nan 8.190 nan 0.000 0.424 70 I N 4.391 125.033 120.570 0.120 0.000 2.410 70 I HA 0.464 4.634 4.170 -0.000 0.000 0.286 70 I C -0.468 175.802 176.117 0.255 0.000 1.009 70 I CA -0.334 61.072 61.300 0.175 0.000 1.111 70 I CB 1.397 39.497 38.000 0.167 0.000 1.262 70 I HN 0.563 nan 8.210 nan 0.000 0.443 71 H N 5.516 124.650 119.070 0.107 0.000 2.673 71 H HA 0.479 5.035 4.556 -0.000 0.000 0.293 71 H C -0.044 175.338 175.328 0.090 0.000 1.065 71 H CA -0.491 55.612 56.048 0.091 0.000 1.236 71 H CB 0.713 30.505 29.762 0.050 0.000 1.389 71 H HN 0.754 nan 8.280 nan 0.000 0.481 72 T N -0.114 114.661 114.554 0.370 0.000 2.891 72 T HA 0.116 4.466 4.350 -0.000 0.000 0.294 72 T C 1.393 176.179 174.700 0.144 0.000 1.065 72 T CA -0.295 61.927 62.100 0.203 0.000 0.936 72 T CB 0.995 69.991 68.868 0.214 0.000 1.415 72 T HN 0.625 nan 8.240 nan 0.000 0.572 73 E N 0.934 121.183 120.200 0.081 0.000 2.077 73 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 73 E C 1.288 177.938 176.600 0.082 0.000 0.989 73 E CA 1.625 58.051 56.400 0.045 0.000 0.800 73 E CB -0.101 29.620 29.700 0.034 0.000 0.746 73 E HN 0.760 nan 8.360 nan 0.000 0.452 74 N N -0.599 118.163 118.700 0.102 0.000 2.143 74 N HA 0.109 4.849 4.740 -0.000 0.000 0.229 74 N C -0.684 174.869 175.510 0.071 0.000 1.294 74 N CA -0.150 52.952 53.050 0.086 0.000 0.883 74 N CB 0.824 39.346 38.487 0.058 0.000 1.148 74 N HN -0.070 nan 8.380 nan 0.000 0.511 75 K N 0.722 121.180 120.400 0.097 0.000 2.422 75 K HA 0.474 4.794 4.320 -0.000 0.000 0.251 75 K C -1.711 174.870 176.600 -0.031 0.000 0.933 75 K CA -0.793 55.479 56.287 -0.024 0.000 0.798 75 K CB 2.793 35.274 32.500 -0.032 0.000 1.238 75 K HN -0.078 nan 8.250 nan 0.000 0.428 76 L N 3.018 124.097 121.223 -0.239 0.000 2.376 76 L HA 0.455 4.795 4.340 -0.000 0.000 0.275 76 L C -1.874 174.837 176.870 -0.266 0.000 0.987 76 L CA -0.373 54.344 54.840 -0.205 0.000 0.828 76 L CB 0.782 42.665 42.059 -0.293 0.000 1.249 76 L HN 0.492 nan 8.230 nan 0.000 0.409 77 Y N 5.133 125.424 120.300 -0.016 0.000 2.377 77 Y HA 0.652 5.202 4.550 -0.000 0.000 0.339 77 Y C -0.447 175.417 175.900 -0.060 0.000 1.011 77 Y CA -0.832 57.261 58.100 -0.012 0.000 1.093 77 Y CB 1.730 40.190 38.460 -0.000 0.000 1.201 77 Y HN 0.337 nan 8.280 nan 0.000 0.455 78 L N 4.226 125.491 121.223 0.070 0.000 2.333 78 L HA 0.637 4.976 4.340 -0.000 0.000 0.280 78 L C -0.968 175.799 176.870 -0.172 0.000 1.004 78 L CA -1.168 53.596 54.840 -0.128 0.000 0.820 78 L CB 1.564 43.526 42.059 -0.161 0.000 1.247 78 L HN 0.320 nan 8.230 nan 0.000 0.416 79 V N 3.347 123.081 119.914 -0.301 0.000 2.370 79 V HA 0.452 4.572 4.120 -0.000 0.000 0.283 79 V C -0.326 175.571 176.094 -0.328 0.000 1.023 79 V CA -0.279 61.890 62.300 -0.218 0.000 0.857 79 V CB 1.112 32.859 31.823 -0.127 0.000 0.985 79 V HN 0.403 nan 8.190 nan 0.000 0.443 80 F N 2.014 121.948 119.950 -0.026 0.000 2.556 80 F HA 0.515 5.042 4.527 -0.000 0.000 0.327 80 F C 0.793 176.603 175.800 0.016 0.000 1.059 80 F CA -1.044 56.947 58.000 -0.014 0.000 0.953 80 F CB 1.267 40.254 39.000 -0.023 0.000 1.227 80 F HN 0.631 nan 8.300 nan 0.000 0.478 81 E N 0.816 121.149 120.200 0.223 0.000 2.408 81 E HA 0.158 4.508 4.350 -0.000 0.000 0.259 81 E C -1.376 175.325 176.600 0.167 0.000 1.110 81 E CA -0.367 56.122 56.400 0.149 0.000 0.929 81 E CB 0.886 30.636 29.700 0.083 0.000 0.971 81 E HN 0.488 nan 8.360 nan 0.000 0.438 82 F N 1.878 121.824 119.950 -0.008 0.000 2.443 82 F HA 0.503 5.030 4.527 -0.000 0.000 0.335 82 F C -1.559 174.157 175.800 -0.140 0.000 1.104 82 F CA -0.982 56.981 58.000 -0.062 0.000 1.013 82 F CB 0.957 39.914 39.000 -0.071 0.000 1.136 82 F HN 0.368 nan 8.300 nan 0.000 0.470 83 L N 5.538 126.035 121.223 -1.210 0.000 2.381 83 L HA 0.360 4.700 4.340 -0.000 0.000 0.268 83 L C 0.458 176.543 176.870 -1.308 0.000 0.997 83 L CA -0.485 53.788 54.840 -0.945 0.000 0.818 83 L CB 1.985 43.777 42.059 -0.444 0.000 1.310 83 L HN 0.690 nan 8.230 nan 0.000 0.416 84 H N -0.435 118.317 119.070 -0.531 0.000 2.421 84 H HA -0.023 4.533 4.556 -0.000 0.000 0.298 84 H C 0.268 175.497 175.328 -0.166 0.000 1.087 84 H CA 1.008 56.922 56.048 -0.223 0.000 1.330 84 H CB 0.112 29.869 29.762 -0.008 0.000 1.388 84 H HN 0.450 nan 8.280 nan 0.000 0.526 85 Q N 0.290 120.040 119.800 -0.084 0.000 2.534 85 Q HA 0.236 4.576 4.340 -0.000 0.000 0.290 85 Q C -1.934 174.004 176.000 -0.103 0.000 0.991 85 Q CA -0.936 54.834 55.803 -0.054 0.000 0.783 85 Q CB 1.837 30.575 28.738 0.001 0.000 1.470 85 Q HN 0.269 nan 8.270 nan 0.000 0.406 86 D N 0.561 120.929 120.400 -0.055 0.000 2.269 86 D HA 0.254 4.894 4.640 -0.000 0.000 0.244 86 D C 0.416 176.717 176.300 0.002 0.000 0.992 86 D CA -0.726 53.236 54.000 -0.065 0.000 0.894 86 D CB 0.969 41.732 40.800 -0.062 0.000 1.248 86 D HN 0.481 nan 8.370 nan 0.000 0.468 87 L N 1.546 122.759 121.223 -0.017 0.000 2.081 87 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 87 L C 2.108 179.058 176.870 0.134 0.000 1.080 87 L CA 1.931 56.820 54.840 0.082 0.000 0.754 87 L CB -0.695 41.372 42.059 0.013 0.000 0.893 87 L HN 0.716 nan 8.230 nan 0.000 0.433 88 K N -0.503 119.935 120.400 0.063 0.000 2.032 88 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 88 K C 2.114 178.761 176.600 0.078 0.000 1.048 88 K CA 1.822 58.148 56.287 0.065 0.000 0.927 88 K CB -0.079 32.441 32.500 0.032 0.000 0.712 88 K HN 0.330 nan 8.250 nan 0.000 0.441 89 K N -0.323 120.126 120.400 0.081 0.000 2.097 89 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 89 K C 2.068 178.744 176.600 0.126 0.000 1.049 89 K CA 1.387 57.723 56.287 0.083 0.000 0.933 89 K CB -0.277 32.268 32.500 0.074 0.000 0.717 89 K HN 0.147 nan 8.250 nan 0.000 0.442 90 F N 1.834 121.790 119.950 0.010 0.000 2.146 90 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 90 F C 2.072 177.887 175.800 0.024 0.000 1.096 90 F CA 1.398 59.409 58.000 0.019 0.000 1.275 90 F CB -0.194 38.837 39.000 0.051 0.000 1.008 90 F HN -0.100 nan 8.300 nan 0.000 0.480 91 M N -0.235 119.344 119.600 -0.034 0.000 2.117 91 M HA -0.233 4.247 4.480 -0.000 0.000 0.262 91 M C 2.142 178.366 176.300 -0.127 0.000 1.065 91 M CA 1.967 57.190 55.300 -0.129 0.000 1.114 91 M CB -0.742 31.868 32.600 0.018 0.000 1.361 91 M HN 0.156 nan 8.290 nan 0.000 0.408 92 D N 0.397 120.767 120.400 -0.051 0.000 2.097 92 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 92 D C 1.794 178.047 176.300 -0.078 0.000 0.989 92 D CA 1.688 55.665 54.000 -0.039 0.000 0.827 92 D CB 0.193 40.993 40.800 -0.000 0.000 0.966 92 D HN 0.339 nan 8.370 nan 0.000 0.456 93 A N -0.148 122.612 122.820 -0.100 0.000 2.119 93 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 93 A C 2.099 179.559 177.584 -0.207 0.000 1.153 93 A CA 0.889 52.853 52.037 -0.122 0.000 0.692 93 A CB 0.016 18.968 19.000 -0.079 0.000 0.799 93 A HN 0.161 nan 8.150 nan 0.000 0.458 94 S N -0.324 115.189 115.700 -0.311 0.000 2.577 94 S HA 0.369 4.839 4.470 -0.000 0.000 0.219 94 S C 1.859 176.344 174.600 -0.192 0.000 0.962 94 S CA 0.344 58.346 58.200 -0.331 0.000 0.921 94 S CB 0.147 63.011 63.200 -0.560 0.000 0.789 94 S HN 0.716 nan 8.310 nan 0.000 0.497 95 A N 2.181 124.917 122.820 -0.139 0.000 1.884 95 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 95 A C 2.058 179.596 177.584 -0.075 0.000 1.197 95 A CA 1.722 53.704 52.037 -0.092 0.000 0.637 95 A CB -0.802 18.159 19.000 -0.064 0.000 0.827 95 A HN 0.480 nan 8.150 nan 0.000 0.450 96 L N 0.022 121.205 121.223 -0.066 0.000 2.017 96 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 96 L C 2.687 179.530 176.870 -0.045 0.000 1.073 96 L CA 3.113 57.925 54.840 -0.047 0.000 0.745 96 L CB -0.737 41.301 42.059 -0.034 0.000 0.894 96 L HN 0.596 nan 8.230 nan 0.000 0.432 97 T N -3.426 111.096 114.554 -0.053 0.000 3.031 97 T HA 0.472 4.822 4.350 -0.000 0.000 0.254 97 T C 1.044 175.712 174.700 -0.052 0.000 1.060 97 T CA 0.298 62.375 62.100 -0.039 0.000 1.135 97 T CB -0.553 68.305 68.868 -0.016 0.000 0.896 97 T HN 0.824 nan 8.240 nan 0.000 0.472 98 G N 1.198 109.946 108.800 -0.086 0.000 2.733 98 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.686 98 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.686 98 G C -0.687 174.159 174.900 -0.090 0.000 1.373 98 G CA -0.599 44.448 45.100 -0.088 0.000 0.838 98 G HN 0.650 nan 8.290 nan 0.000 0.588 99 I N 2.232 122.754 120.570 -0.080 0.000 2.371 99 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 99 I C -1.672 174.453 176.117 0.012 0.000 1.028 99 I CA -1.848 59.434 61.300 -0.030 0.000 1.345 99 I CB 1.435 39.449 38.000 0.023 0.000 1.407 99 I HN 0.229 nan 8.210 nan 0.000 0.501 100 P HA 0.021 nan 4.420 nan 0.000 0.264 100 P C 0.834 178.146 177.300 0.019 0.000 1.183 100 P CA 0.012 63.121 63.100 0.015 0.000 0.763 100 P CB 0.595 32.303 31.700 0.013 0.000 0.807 101 L N 5.000 126.240 121.223 0.028 0.000 2.081 101 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 101 L C -0.636 176.254 176.870 0.033 0.000 1.080 101 L CA 2.037 56.913 54.840 0.061 0.000 0.754 101 L CB -1.647 40.449 42.059 0.062 0.000 0.893 101 L HN 0.469 nan 8.230 nan 0.000 0.433 102 P HA -0.180 nan 4.420 nan 0.000 0.217 102 P C 1.681 178.942 177.300 -0.066 0.000 1.150 102 P CA 1.008 64.077 63.100 -0.051 0.000 0.832 102 P CB 0.097 31.765 31.700 -0.053 0.000 0.787 103 L N -0.909 120.259 121.223 -0.091 0.000 2.109 103 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 103 L C 2.093 178.803 176.870 -0.266 0.000 1.086 103 L CA 1.567 56.263 54.840 -0.239 0.000 0.760 103 L CB -1.052 40.853 42.059 -0.256 0.000 0.910 103 L HN -0.135 nan 8.230 nan 0.000 0.437 104 I N -0.379 120.163 120.570 -0.046 0.000 2.226 104 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 104 I C 2.537 178.781 176.117 0.211 0.000 1.100 104 I CA 1.570 62.947 61.300 0.128 0.000 1.374 104 I CB -0.379 37.767 38.000 0.243 0.000 1.057 104 I HN 0.324 nan 8.210 nan 0.000 0.413 105 K N 0.598 121.101 120.400 0.172 0.000 2.026 105 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 105 K C 2.373 179.136 176.600 0.272 0.000 1.048 105 K CA 1.835 58.246 56.287 0.206 0.000 0.929 105 K CB -0.136 32.299 32.500 -0.108 0.000 0.713 105 K HN 0.101 nan 8.250 nan 0.000 0.439 106 S N -0.490 115.287 115.700 0.128 0.000 2.359 106 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 106 S C 1.935 176.738 174.600 0.338 0.000 1.035 106 S CA 1.141 59.444 58.200 0.172 0.000 1.018 106 S CB -0.400 62.829 63.200 0.048 0.000 0.876 106 S HN 0.399 nan 8.310 nan 0.000 0.448 107 Y N 1.026 121.411 120.300 0.142 0.000 2.181 107 Y HA -0.003 4.547 4.550 -0.000 0.000 0.288 107 Y C 2.325 178.281 175.900 0.093 0.000 1.146 107 Y CA 0.570 58.730 58.100 0.100 0.000 1.164 107 Y CB -1.329 37.190 38.460 0.099 0.000 0.982 107 Y HN 0.296 nan 8.280 nan 0.000 0.515 108 L N -0.706 120.703 121.223 0.310 0.000 2.046 108 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 108 L C 2.276 179.226 176.870 0.134 0.000 1.077 108 L CA 1.491 56.444 54.840 0.188 0.000 0.747 108 L CB -1.261 40.867 42.059 0.115 0.000 0.896 108 L HN 0.120 nan 8.230 nan 0.000 0.432 109 F N 0.410 120.330 119.950 -0.049 0.000 2.065 109 F HA -0.301 4.226 4.527 -0.000 0.000 0.298 109 F C 2.516 178.169 175.800 -0.246 0.000 1.112 109 F CA 2.240 59.948 58.000 -0.486 0.000 1.212 109 F CB -0.500 38.267 39.000 -0.390 0.000 0.975 109 F HN 0.258 nan 8.300 nan 0.000 0.476 110 Q N -0.046 119.717 119.800 -0.062 0.000 2.079 110 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 110 Q C 2.398 178.308 176.000 -0.149 0.000 0.974 110 Q CA 1.782 57.509 55.803 -0.127 0.000 0.840 110 Q CB -0.345 28.408 28.738 0.025 0.000 0.898 110 Q HN 0.469 nan 8.270 nan 0.000 0.430 111 L N 0.327 121.489 121.223 -0.101 0.000 2.046 111 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 111 L C 2.299 179.073 176.870 -0.160 0.000 1.077 111 L CA 0.962 55.730 54.840 -0.119 0.000 0.747 111 L CB -0.391 41.619 42.059 -0.082 0.000 0.896 111 L HN 0.268 nan 8.230 nan 0.000 0.432 112 L N -0.867 120.247 121.223 -0.182 0.000 2.083 112 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 112 L C 2.710 179.435 176.870 -0.242 0.000 1.083 112 L CA 1.235 55.961 54.840 -0.189 0.000 0.752 112 L CB -0.453 41.493 42.059 -0.187 0.000 0.899 112 L HN 0.348 nan 8.230 nan 0.000 0.433 113 Q N -0.371 119.229 119.800 -0.333 0.000 2.050 113 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 113 Q C 2.311 178.107 176.000 -0.339 0.000 0.980 113 Q CA 1.536 57.161 55.803 -0.296 0.000 0.840 113 Q CB -0.407 28.152 28.738 -0.299 0.000 0.898 113 Q HN 0.611 nan 8.270 nan 0.000 0.424 114 G N 0.953 109.567 108.800 -0.310 0.000 2.421 114 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 114 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 114 G C 1.362 176.123 174.900 -0.232 0.000 1.171 114 G CA 0.553 45.437 45.100 -0.360 0.000 0.775 114 G HN 0.211 nan 8.290 nan 0.000 0.543 115 L N 1.395 122.486 121.223 -0.220 0.000 2.046 115 L HA 0.146 4.486 4.340 -0.000 0.000 0.208 115 L C 3.106 179.769 176.870 -0.345 0.000 1.077 115 L CA 2.007 56.663 54.840 -0.305 0.000 0.747 115 L CB -0.737 41.134 42.059 -0.314 0.000 0.896 115 L HN 0.248 nan 8.230 nan 0.000 0.432 116 A N -1.286 121.421 122.820 -0.188 0.000 1.940 116 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 116 A C 2.267 179.870 177.584 0.031 0.000 1.176 116 A CA 1.888 53.895 52.037 -0.050 0.000 0.631 116 A CB -1.105 17.884 19.000 -0.019 0.000 0.814 116 A HN 0.492 nan 8.150 nan 0.000 0.446 117 F N 0.165 120.002 119.950 -0.188 0.000 2.113 117 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 117 F C 2.576 178.367 175.800 -0.016 0.000 1.103 117 F CA 1.544 59.458 58.000 -0.143 0.000 1.248 117 F CB -0.559 38.169 39.000 -0.454 0.000 0.999 117 F HN 0.315 nan 8.300 nan 0.000 0.475 118 C N -0.149 119.211 119.300 0.099 0.000 2.413 118 C HA -0.243 4.217 4.460 -0.000 0.000 0.277 118 C C 2.710 177.875 174.990 0.293 0.000 1.228 118 C CA 1.710 60.835 59.018 0.178 0.000 1.731 118 C CB -1.691 26.175 27.740 0.211 0.000 2.042 118 C HN 0.535 nan 8.230 nan 0.000 0.468 119 H N 0.551 119.742 119.070 0.203 0.000 2.387 119 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 119 H C 2.391 177.831 175.328 0.187 0.000 1.090 119 H CA 1.482 57.701 56.048 0.285 0.000 1.332 119 H CB -0.138 29.755 29.762 0.220 0.000 1.386 119 H HN 0.595 nan 8.280 nan 0.000 0.516 120 S N 0.256 116.082 115.700 0.209 0.000 2.555 120 S HA -0.111 4.359 4.470 -0.000 0.000 0.230 120 S C 0.745 175.258 174.600 -0.145 0.000 0.978 120 S CA 0.771 58.993 58.200 0.036 0.000 0.934 120 S CB -0.156 63.041 63.200 -0.005 0.000 0.766 120 S HN 0.467 nan 8.310 nan 0.000 0.533 121 H N 1.426 120.387 119.070 -0.180 0.000 2.475 121 H HA 0.373 4.929 4.556 -0.000 0.000 0.276 121 H C 0.456 175.656 175.328 -0.212 0.000 1.126 121 H CA -0.089 55.824 56.048 -0.224 0.000 1.023 121 H CB 0.225 29.824 29.762 -0.272 0.000 1.669 121 H HN 0.504 nan 8.280 nan 0.000 0.573 122 R N -1.636 118.704 120.500 -0.267 0.000 3.627 122 R HA -0.151 4.189 4.340 -0.000 0.000 0.281 122 R C -1.520 174.532 176.300 -0.412 0.000 1.140 122 R CA 0.666 56.234 56.100 -0.886 0.000 0.761 122 R CB -3.224 26.559 30.300 -0.861 0.000 1.181 122 R HN 0.106 nan 8.270 nan 0.000 0.472 123 V N 1.148 121.190 119.914 0.213 0.000 2.448 123 V HA 0.469 4.589 4.120 -0.000 0.000 0.295 123 V C 0.483 176.940 176.094 0.605 0.000 1.025 123 V CA -0.820 61.714 62.300 0.389 0.000 0.859 123 V CB 1.807 33.815 31.823 0.308 0.000 0.988 123 V HN 0.295 nan 8.190 nan 0.000 0.431 124 L N 4.191 125.702 121.223 0.479 0.000 2.295 124 L HA 0.459 4.799 4.340 -0.000 0.000 0.285 124 L C 1.315 178.288 176.870 0.171 0.000 1.035 124 L CA -0.566 54.446 54.840 0.285 0.000 0.806 124 L CB 1.318 43.416 42.059 0.065 0.000 1.214 124 L HN 0.769 nan 8.230 nan 0.000 0.426 125 H N 4.668 123.771 119.070 0.054 0.000 2.294 125 H HA 0.016 4.572 4.556 -0.000 0.000 0.306 125 H C 0.788 176.025 175.328 -0.152 0.000 1.065 125 H CA 1.600 57.548 56.048 -0.165 0.000 1.343 125 H CB 0.556 30.143 29.762 -0.291 0.000 1.396 125 H HN 0.612 nan 8.280 nan 0.000 0.506 126 R N -0.462 120.091 120.500 0.088 0.000 3.922 126 R HA -0.184 4.156 4.340 -0.000 0.000 0.447 126 R C -0.526 175.821 176.300 0.079 0.000 1.035 126 R CA 1.172 57.271 56.100 -0.002 0.000 1.289 126 R CB -1.612 28.562 30.300 -0.209 0.000 1.906 126 R HN 0.361 nan 8.270 nan 0.000 0.540 127 D N 0.348 120.910 120.400 0.269 0.000 2.940 127 D HA 0.228 4.868 4.640 -0.000 0.000 0.366 127 D C -0.575 175.798 176.300 0.121 0.000 1.446 127 D CA -0.190 53.913 54.000 0.171 0.000 0.780 127 D CB 0.364 41.207 40.800 0.073 0.000 1.206 127 D HN 0.102 nan 8.370 nan 0.000 0.454 128 L N 2.114 123.328 121.223 -0.015 0.000 2.369 128 L HA 0.309 4.649 4.340 -0.000 0.000 0.279 128 L C 0.360 177.055 176.870 -0.292 0.000 1.108 128 L CA 0.294 54.978 54.840 -0.259 0.000 0.852 128 L CB 0.201 42.105 42.059 -0.258 0.000 1.169 128 L HN 0.107 nan 8.230 nan 0.000 0.452 129 K N 2.347 122.523 120.400 -0.372 0.000 2.568 129 K HA 0.437 4.757 4.320 -0.000 0.000 0.273 129 K C -2.761 173.622 176.600 -0.361 0.000 0.951 129 K CA -1.672 54.243 56.287 -0.620 0.000 0.854 129 K CB 1.522 33.734 32.500 -0.479 0.000 1.424 129 K HN -0.122 nan 8.250 nan 0.000 0.427 130 P HA -0.308 nan 4.420 nan 0.000 0.220 130 P C 1.193 178.438 177.300 -0.091 0.000 1.155 130 P CA 1.552 64.578 63.100 -0.124 0.000 0.880 130 P CB 0.177 31.866 31.700 -0.019 0.000 0.790 131 Q N -1.361 118.389 119.800 -0.084 0.000 2.170 131 Q HA -0.147 4.193 4.340 -0.000 0.000 0.203 131 Q C 0.883 176.838 176.000 -0.076 0.000 0.976 131 Q CA 1.091 56.858 55.803 -0.060 0.000 0.858 131 Q CB -0.272 28.439 28.738 -0.045 0.000 0.907 131 Q HN 0.255 nan 8.270 nan 0.000 0.433 132 N N -0.353 118.286 118.700 -0.102 0.000 2.268 132 N HA 0.138 4.878 4.740 -0.000 0.000 0.204 132 N C -0.782 174.651 175.510 -0.129 0.000 1.124 132 N CA 0.295 53.287 53.050 -0.096 0.000 0.838 132 N CB 0.487 38.934 38.487 -0.065 0.000 0.994 132 N HN 0.155 nan 8.380 nan 0.000 0.489 133 L N 1.142 122.278 121.223 -0.144 0.000 2.313 133 L HA 0.487 4.827 4.340 -0.000 0.000 0.283 133 L C -0.266 176.503 176.870 -0.168 0.000 1.013 133 L CA -0.581 54.159 54.840 -0.166 0.000 0.816 133 L CB 1.780 43.728 42.059 -0.184 0.000 1.236 133 L HN -0.238 nan 8.230 nan 0.000 0.419 134 L N 5.110 126.225 121.223 -0.182 0.000 2.325 134 L HA 0.661 5.001 4.340 -0.000 0.000 0.278 134 L C -0.220 176.508 176.870 -0.237 0.000 1.023 134 L CA -0.694 54.026 54.840 -0.200 0.000 0.811 134 L CB 1.888 43.827 42.059 -0.200 0.000 1.249 134 L HN 0.571 nan 8.230 nan 0.000 0.431 135 I N -0.266 120.164 120.570 -0.234 0.000 2.828 135 I HA 0.642 4.812 4.170 -0.000 0.000 0.302 135 I C -1.132 174.912 176.117 -0.121 0.000 1.101 135 I CA -0.738 60.417 61.300 -0.241 0.000 1.031 135 I CB 2.285 40.073 38.000 -0.352 0.000 1.231 135 I HN 0.605 nan 8.210 nan 0.000 0.427 136 N N 0.843 119.518 118.700 -0.043 0.000 2.890 136 N HA 0.377 5.117 4.740 -0.000 0.000 0.317 136 N C 0.537 176.057 175.510 0.017 0.000 1.355 136 N CA -0.130 53.004 53.050 0.139 0.000 0.803 136 N CB 0.596 39.190 38.487 0.179 0.000 1.465 136 N HN 0.733 nan 8.380 nan 0.000 0.591 137 T N -3.751 110.760 114.554 -0.072 0.000 3.035 137 T HA 0.031 4.381 4.350 -0.000 0.000 0.268 137 T C 0.671 175.346 174.700 -0.043 0.000 1.109 137 T CA 0.959 62.970 62.100 -0.147 0.000 1.119 137 T CB -0.243 68.451 68.868 -0.290 0.000 0.900 137 T HN 0.430 nan 8.240 nan 0.000 0.503 138 E N 1.296 121.500 120.200 0.006 0.000 2.358 138 E HA 0.313 4.663 4.350 -0.000 0.000 0.195 138 E C 1.661 178.281 176.600 0.033 0.000 1.010 138 E CA 0.727 57.139 56.400 0.020 0.000 0.856 138 E CB -0.442 29.277 29.700 0.033 0.000 0.795 138 E HN 0.695 nan 8.360 nan 0.000 0.504 139 G N -0.797 108.034 108.800 0.051 0.000 2.148 139 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.203 139 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.203 139 G C 0.296 175.306 174.900 0.182 0.000 0.993 139 G CA -0.059 45.111 45.100 0.116 0.000 0.661 139 G HN 0.492 nan 8.290 nan 0.000 0.518 140 A N -0.330 122.541 122.820 0.086 0.000 2.282 140 A HA 0.906 5.226 4.320 -0.000 0.000 0.319 140 A C -0.086 177.451 177.584 -0.078 0.000 1.121 140 A CA -0.189 51.870 52.037 0.036 0.000 0.836 140 A CB 1.235 20.235 19.000 -0.002 0.000 1.146 140 A HN 1.410 nan 8.150 nan 0.000 0.494 141 I N 0.073 120.555 120.570 -0.147 0.000 2.686 141 I HA 0.562 4.732 4.170 -0.000 0.000 0.295 141 I C -1.141 174.870 176.117 -0.176 0.000 1.114 141 I CA -0.631 60.484 61.300 -0.307 0.000 1.038 141 I CB 1.912 39.544 38.000 -0.612 0.000 1.238 141 I HN 0.721 nan 8.210 nan 0.000 0.420 142 K N 7.141 127.443 120.400 -0.164 0.000 2.469 142 K HA 0.539 4.859 4.320 -0.000 0.000 0.254 142 K C -1.485 175.070 176.600 -0.075 0.000 0.939 142 K CA -0.838 55.396 56.287 -0.089 0.000 0.812 142 K CB 2.591 35.056 32.500 -0.058 0.000 1.301 142 K HN 0.487 nan 8.250 nan 0.000 0.433 143 L N 1.942 123.160 121.223 -0.008 0.000 2.380 143 L HA 0.516 4.856 4.340 -0.000 0.000 0.273 143 L C 0.194 177.192 176.870 0.213 0.000 1.138 143 L CA -0.128 54.724 54.840 0.020 0.000 0.832 143 L CB 0.883 42.978 42.059 0.060 0.000 1.124 143 L HN 0.805 nan 8.230 nan 0.000 0.454 144 A N 1.604 124.515 122.820 0.153 0.000 2.524 144 A HA 0.501 4.821 4.320 -0.000 0.000 0.289 144 A C -0.590 177.121 177.584 0.213 0.000 1.248 144 A CA -0.414 51.749 52.037 0.209 0.000 0.712 144 A CB 1.294 20.268 19.000 -0.044 0.000 1.312 144 A HN 0.775 nan 8.150 nan 0.000 0.441 145 D N -1.277 119.197 120.400 0.123 0.000 2.990 145 D HA -0.132 4.508 4.640 -0.000 0.000 0.245 145 D C -0.897 175.385 176.300 -0.030 0.000 1.120 145 D CA 0.524 54.542 54.000 0.030 0.000 0.838 145 D CB -0.761 40.039 40.800 -0.001 0.000 1.000 145 D HN 0.420 nan 8.370 nan 0.000 0.420 146 F N -0.099 119.772 119.950 -0.131 0.000 2.701 146 F HA 0.275 4.802 4.527 -0.000 0.000 0.295 146 F C 2.214 177.920 175.800 -0.155 0.000 1.165 146 F CA 0.344 58.212 58.000 -0.220 0.000 1.399 146 F CB 0.375 39.316 39.000 -0.097 0.000 0.996 146 F HN 0.276 nan 8.300 nan 0.000 0.513 147 G N 0.085 108.883 108.800 -0.004 0.000 2.422 147 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 147 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 147 G C 1.458 176.358 174.900 0.000 0.000 1.146 147 G CA 0.533 45.639 45.100 0.009 0.000 0.769 147 G HN 0.404 nan 8.290 nan 0.000 0.547 148 L N 0.761 121.945 121.223 -0.065 0.000 2.628 148 L HA 0.398 4.738 4.340 -0.000 0.000 0.229 148 L C 1.565 178.375 176.870 -0.101 0.000 1.137 148 L CA -0.529 54.276 54.840 -0.057 0.000 0.909 148 L CB -0.049 41.975 42.059 -0.058 0.000 1.137 148 L HN 0.205 nan 8.230 nan 0.000 0.470 149 A N 1.054 123.806 122.820 -0.114 0.000 2.406 149 A HA 0.553 4.873 4.320 -0.000 0.000 0.243 149 A C 0.167 177.772 177.584 0.035 0.000 1.082 149 A CA 0.203 52.203 52.037 -0.062 0.000 0.786 149 A CB 0.368 19.410 19.000 0.070 0.000 1.029 149 A HN 0.396 nan 8.150 nan 0.000 0.495 150 R N -0.591 119.959 120.500 0.082 0.000 2.604 150 R HA 0.529 4.869 4.340 -0.000 0.000 0.270 150 R C -0.798 175.617 176.300 0.191 0.000 1.052 150 R CA -0.374 55.793 56.100 0.112 0.000 0.902 150 R CB 2.207 32.555 30.300 0.080 0.000 1.233 150 R HN 0.972 nan 8.270 nan 0.000 0.455 151 A N 2.430 125.335 122.820 0.143 0.000 2.401 151 A HA 0.382 4.702 4.320 -0.000 0.000 0.259 151 A C -0.092 177.589 177.584 0.162 0.000 1.103 151 A CA -0.183 51.915 52.037 0.101 0.000 0.789 151 A CB -0.241 18.771 19.000 0.021 0.000 1.035 151 A HN 0.694 nan 8.150 nan 0.000 0.491 152 F N 1.206 121.174 119.950 0.030 0.000 2.908 152 F HA 0.480 5.007 4.527 -0.000 0.000 0.328 152 F C 1.110 176.906 175.800 -0.007 0.000 1.211 152 F CA -0.602 57.407 58.000 0.015 0.000 1.291 152 F CB -0.288 38.722 39.000 0.017 0.000 0.962 152 F HN 0.465 nan 8.300 nan 0.000 0.505 153 G N 0.395 109.112 108.800 -0.138 0.000 2.470 153 G HA2 0.034 3.994 3.960 -0.000 0.000 0.220 153 G HA3 0.034 3.994 3.960 -0.000 0.000 0.220 153 G C 0.236 175.115 174.900 -0.034 0.000 1.121 153 G CA 0.853 45.872 45.100 -0.134 0.000 0.766 153 G HN 0.312 nan 8.290 nan 0.000 0.553 154 V N 0.843 120.766 119.914 0.014 0.000 2.588 154 V HA 0.386 4.506 4.120 -0.000 0.000 0.304 154 V C -2.201 173.918 176.094 0.041 0.000 1.042 154 V CA -1.805 60.502 62.300 0.011 0.000 0.877 154 V CB 2.544 34.371 31.823 0.007 0.000 0.996 154 V HN -0.044 nan 8.190 nan 0.000 0.425 155 P HA -0.023 nan 4.420 nan 0.000 0.263 155 P C -0.804 176.508 177.300 0.020 0.000 1.168 155 P CA 0.333 63.349 63.100 -0.141 0.000 0.759 155 P CB 0.235 31.558 31.700 -0.627 0.000 0.782 156 V N 5.665 125.679 119.914 0.168 0.000 2.383 156 V HA 0.219 4.339 4.120 -0.000 0.000 0.275 156 V C 0.966 177.344 176.094 0.474 0.000 1.036 156 V CA -0.357 62.124 62.300 0.301 0.000 0.889 156 V CB 0.664 32.669 31.823 0.302 0.000 0.985 156 V HN 0.468 nan 8.190 nan 0.000 0.459 157 R N 2.505 123.256 120.500 0.419 0.000 2.539 157 R HA 0.341 4.681 4.340 -0.000 0.000 0.275 157 R C 0.170 176.635 176.300 0.275 0.000 1.077 157 R CA -0.358 55.942 56.100 0.332 0.000 1.097 157 R CB 0.527 30.957 30.300 0.216 0.000 1.018 157 R HN 0.633 nan 8.270 nan 0.000 0.483 158 T N 2.581 117.152 114.554 0.028 0.000 2.884 158 T HA 0.072 4.422 4.350 -0.000 0.000 0.298 158 T C -0.889 173.932 174.700 0.201 0.000 0.998 158 T CA 0.294 62.355 62.100 -0.064 0.000 1.124 158 T CB 0.190 68.883 68.868 -0.292 0.000 0.931 158 T HN 0.281 nan 8.240 nan 0.000 0.531 159 Y N 1.890 122.286 120.300 0.160 0.000 2.376 159 Y HA 0.332 4.882 4.550 -0.000 0.000 0.340 159 Y C 1.307 177.251 175.900 0.073 0.000 0.965 159 Y CA -1.381 56.791 58.100 0.121 0.000 1.078 159 Y CB 1.292 39.856 38.460 0.172 0.000 1.193 159 Y HN 0.663 nan 8.280 nan 0.000 0.452 160 T N 3.927 118.396 114.554 -0.141 0.000 2.720 160 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 160 T C 1.392 175.700 174.700 -0.654 0.000 1.037 160 T CA 2.181 64.038 62.100 -0.404 0.000 1.144 160 T CB -0.157 68.454 68.868 -0.428 0.000 0.864 160 T HN 0.694 nan 8.240 nan 0.000 0.444 161 H N 1.269 119.709 119.070 -1.049 0.000 2.306 161 H HA 0.164 4.720 4.556 -0.000 0.000 0.307 161 H C 1.054 176.113 175.328 -0.448 0.000 1.061 161 H CA 0.694 56.306 56.048 -0.726 0.000 1.359 161 H CB -0.355 28.981 29.762 -0.710 0.000 1.407 161 H HN 0.437 nan 8.280 nan 0.000 0.517 162 E N 2.356 122.362 120.200 -0.323 0.000 1.896 162 E HA 0.162 4.512 4.350 -0.000 0.000 0.276 162 E C -0.507 176.148 176.600 0.092 0.000 1.171 162 E CA -0.169 56.285 56.400 0.091 0.000 1.118 162 E CB -0.197 29.735 29.700 0.386 0.000 1.077 162 E HN 0.125 nan 8.360 nan 0.000 0.452 163 V N -1.223 118.720 119.914 0.048 0.000 3.049 163 V HA 0.355 4.475 4.120 -0.000 0.000 0.309 163 V C 0.386 176.527 176.094 0.079 0.000 1.148 163 V CA -1.403 60.953 62.300 0.093 0.000 0.990 163 V CB 1.357 33.234 31.823 0.089 0.000 1.039 163 V HN 0.073 nan 8.190 nan 0.000 0.430 164 V N 0.812 120.794 119.914 0.113 0.000 3.083 164 V HA 0.085 4.205 4.120 -0.000 0.000 0.303 164 V C 1.226 177.395 176.094 0.125 0.000 1.151 164 V CA 0.957 63.336 62.300 0.132 0.000 1.275 164 V CB 0.455 32.396 31.823 0.197 0.000 0.950 164 V HN 1.166 nan 8.190 nan 0.000 0.506 165 T N 2.810 117.444 114.554 0.134 0.000 2.940 165 T HA 0.091 4.441 4.350 -0.000 0.000 0.309 165 T C 0.960 175.739 174.700 0.132 0.000 1.056 165 T CA -0.251 61.901 62.100 0.086 0.000 1.137 165 T CB 0.160 69.063 68.868 0.059 0.000 0.976 165 T HN 0.613 nan 8.240 nan 0.000 0.547 166 L N 5.308 126.568 121.223 0.061 0.000 2.030 166 L HA -0.149 4.191 4.340 -0.000 0.000 0.222 166 L C 1.897 178.913 176.870 0.242 0.000 1.082 166 L CA 2.244 57.157 54.840 0.121 0.000 0.785 166 L CB -0.903 41.217 42.059 0.102 0.000 0.895 166 L HN 0.837 nan 8.230 nan 0.000 0.439 167 W N -1.236 120.012 121.300 -0.087 0.000 2.341 167 W HA -0.211 4.449 4.660 -0.000 0.000 0.283 167 W C 2.070 178.361 176.519 -0.380 0.000 1.215 167 W CA 1.009 58.176 57.345 -0.297 0.000 1.211 167 W CB -1.176 27.942 29.460 -0.570 0.000 1.131 167 W HN 0.315 nan 8.180 nan 0.000 0.552 168 Y N -1.122 119.424 120.300 0.410 0.000 2.555 168 Y HA 0.280 4.830 4.550 -0.000 0.000 0.259 168 Y C 1.161 177.315 175.900 0.424 0.000 1.179 168 Y CA -0.792 57.547 58.100 0.399 0.000 1.230 168 Y CB -0.475 38.149 38.460 0.274 0.000 1.146 168 Y HN -0.334 nan 8.280 nan 0.000 0.526 169 R N 1.944 122.668 120.500 0.374 0.000 2.347 169 R HA 0.487 4.827 4.340 -0.000 0.000 0.304 169 R C 0.239 176.512 176.300 -0.044 0.000 1.072 169 R CA -0.178 56.041 56.100 0.199 0.000 0.980 169 R CB 0.384 30.755 30.300 0.118 0.000 0.986 169 R HN 0.262 nan 8.270 nan 0.000 0.448 170 A N 6.653 129.321 122.820 -0.254 0.000 2.483 170 A HA 0.165 4.485 4.320 -0.000 0.000 0.238 170 A C -1.450 175.744 177.584 -0.650 0.000 1.070 170 A CA -1.180 50.299 52.037 -0.931 0.000 0.770 170 A CB 0.153 18.891 19.000 -0.437 0.000 1.008 170 A HN 0.721 nan 8.150 nan 0.000 0.497 171 P HA -0.188 nan 4.420 nan 0.000 0.216 171 P C 0.622 177.965 177.300 0.072 0.000 1.150 171 P CA 1.601 64.541 63.100 -0.266 0.000 0.837 171 P CB 0.121 31.756 31.700 -0.108 0.000 0.786 172 E N 0.235 120.492 120.200 0.095 0.000 2.118 172 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 172 E C 2.236 178.892 176.600 0.093 0.000 0.992 172 E CA 1.072 57.639 56.400 0.279 0.000 0.804 172 E CB -1.041 28.774 29.700 0.192 0.000 0.741 172 E HN 0.328 nan 8.360 nan 0.000 0.458 173 I N 0.325 120.888 120.570 -0.011 0.000 2.252 173 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 173 I C 2.126 178.228 176.117 -0.026 0.000 1.102 173 I CA 0.894 62.167 61.300 -0.045 0.000 1.385 173 I CB -0.242 37.751 38.000 -0.012 0.000 1.064 173 I HN 0.078 nan 8.210 nan 0.000 0.414 174 L N 0.260 121.468 121.223 -0.024 0.000 2.083 174 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 174 L C 2.227 179.114 176.870 0.028 0.000 1.083 174 L CA 1.256 56.082 54.840 -0.022 0.000 0.752 174 L CB -0.393 41.625 42.059 -0.068 0.000 0.899 174 L HN 0.269 nan 8.230 nan 0.000 0.433 175 L N -0.176 121.097 121.223 0.085 0.000 2.610 175 L HA 0.098 4.438 4.340 -0.000 0.000 0.232 175 L C 1.169 178.072 176.870 0.056 0.000 1.149 175 L CA 0.411 55.325 54.840 0.123 0.000 0.872 175 L CB -0.570 41.586 42.059 0.162 0.000 0.992 175 L HN 0.495 nan 8.230 nan 0.000 0.447 176 G N 0.489 109.297 108.800 0.012 0.000 2.212 176 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.255 176 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.255 176 G C 0.416 175.280 174.900 -0.061 0.000 1.062 176 G CA -0.013 45.069 45.100 -0.031 0.000 0.815 176 G HN 0.474 nan 8.290 nan 0.000 0.497 177 C N -1.257 118.009 119.300 -0.056 0.000 2.727 177 C HA 0.609 5.069 4.460 -0.000 0.000 0.401 177 C C 2.049 176.936 174.990 -0.173 0.000 1.294 177 C CA 0.351 59.325 59.018 -0.074 0.000 2.134 177 C CB 1.082 28.816 27.740 -0.010 0.000 2.724 177 C HN 0.634 nan 8.230 nan 0.000 0.677 178 K N 0.227 120.490 120.400 -0.229 0.000 2.031 178 K HA 0.027 4.347 4.320 -0.000 0.000 0.205 178 K C -0.195 176.094 176.600 -0.518 0.000 1.049 178 K CA 1.136 57.155 56.287 -0.447 0.000 0.939 178 K CB -0.036 32.064 32.500 -0.666 0.000 0.717 178 K HN 0.794 nan 8.250 nan 0.000 0.438 179 Y N -1.076 119.178 120.300 -0.077 0.000 2.524 179 Y HA 0.298 4.848 4.550 -0.000 0.000 0.344 179 Y C -0.435 175.397 175.900 -0.113 0.000 1.012 179 Y CA -1.340 56.722 58.100 -0.062 0.000 1.068 179 Y CB 0.777 39.247 38.460 0.017 0.000 1.249 179 Y HN -0.111 nan 8.280 nan 0.000 0.468 180 Y N 0.667 121.075 120.300 0.180 0.000 2.298 180 Y HA 0.481 5.031 4.550 -0.000 0.000 0.329 180 Y C 0.690 176.577 175.900 -0.022 0.000 1.293 180 Y CA 0.038 58.176 58.100 0.063 0.000 1.388 180 Y CB 1.354 39.836 38.460 0.037 0.000 1.309 180 Y HN 0.597 nan 8.280 nan 0.000 0.544 181 S N -1.963 113.785 115.700 0.080 0.000 2.638 181 S HA 0.235 4.705 4.470 -0.000 0.000 0.274 181 S C 0.565 175.028 174.600 -0.228 0.000 1.157 181 S CA -0.199 57.922 58.200 -0.133 0.000 0.826 181 S CB 0.926 64.091 63.200 -0.058 0.000 1.139 181 S HN 0.737 nan 8.310 nan 0.000 0.474 182 T N -0.849 113.437 114.554 -0.447 0.000 2.897 182 T HA -0.065 4.285 4.350 -0.000 0.000 0.271 182 T C 2.023 176.641 174.700 -0.137 0.000 1.084 182 T CA 1.453 63.223 62.100 -0.549 0.000 1.123 182 T CB -1.074 67.282 68.868 -0.855 0.000 0.865 182 T HN 1.154 nan 8.240 nan 0.000 0.496 183 A N 1.870 124.662 122.820 -0.047 0.000 2.032 183 A HA -0.004 4.316 4.320 -0.000 0.000 0.221 183 A C 2.712 180.391 177.584 0.158 0.000 1.165 183 A CA 1.903 53.982 52.037 0.070 0.000 0.645 183 A CB -1.168 17.860 19.000 0.046 0.000 0.807 183 A HN 0.892 nan 8.150 nan 0.000 0.453 184 V N -2.325 117.675 119.914 0.144 0.000 2.515 184 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 184 V C 1.639 177.889 176.094 0.260 0.000 1.058 184 V CA 2.319 64.746 62.300 0.211 0.000 1.064 184 V CB -0.716 31.244 31.823 0.229 0.000 0.675 184 V HN 0.389 nan 8.190 nan 0.000 0.461 185 D N 0.583 121.117 120.400 0.225 0.000 2.149 185 D HA 0.000 4.640 4.640 -0.000 0.000 0.201 185 D C 2.230 178.656 176.300 0.211 0.000 0.972 185 D CA 1.244 55.375 54.000 0.219 0.000 0.835 185 D CB -0.038 40.928 40.800 0.277 0.000 0.966 185 D HN 0.405 nan 8.370 nan 0.000 0.476 186 I N 0.549 121.264 120.570 0.241 0.000 2.252 186 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 186 I C 2.361 178.610 176.117 0.221 0.000 1.102 186 I CA 0.719 62.139 61.300 0.200 0.000 1.385 186 I CB -0.920 37.196 38.000 0.193 0.000 1.064 186 I HN 0.273 nan 8.210 nan 0.000 0.414 187 W N 2.150 123.519 121.300 0.114 0.000 2.355 187 W HA -0.221 4.439 4.660 -0.000 0.000 0.309 187 W C 2.540 179.164 176.519 0.175 0.000 1.206 187 W CA 1.811 59.235 57.345 0.132 0.000 1.284 187 W CB -0.378 29.153 29.460 0.118 0.000 1.145 187 W HN 0.089 nan 8.180 nan 0.000 0.502 188 S N 1.345 117.297 115.700 0.419 0.000 2.370 188 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 188 S C 1.740 176.438 174.600 0.163 0.000 1.033 188 S CA 1.578 59.984 58.200 0.343 0.000 1.011 188 S CB -0.800 62.552 63.200 0.253 0.000 0.852 188 S HN 0.140 nan 8.310 nan 0.000 0.457 189 L N 1.739 123.020 121.223 0.097 0.000 2.046 189 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 189 L C 2.480 179.398 176.870 0.080 0.000 1.077 189 L CA 1.784 56.657 54.840 0.055 0.000 0.747 189 L CB -1.456 40.624 42.059 0.036 0.000 0.896 189 L HN 0.375 nan 8.230 nan 0.000 0.432 190 G N -1.721 107.095 108.800 0.026 0.000 2.440 190 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 190 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 190 G C 1.685 176.548 174.900 -0.061 0.000 1.154 190 G CA 1.046 46.142 45.100 -0.007 0.000 0.767 190 G HN 0.495 nan 8.290 nan 0.000 0.552 191 C N 0.307 119.545 119.300 -0.102 0.000 2.425 191 C HA 0.039 4.499 4.460 -0.000 0.000 0.277 191 C C 2.837 177.886 174.990 0.098 0.000 1.280 191 C CA 0.480 59.470 59.018 -0.047 0.000 1.744 191 C CB -0.958 26.881 27.740 0.164 0.000 1.989 191 C HN 0.475 nan 8.230 nan 0.000 0.491 192 I N -0.082 120.596 120.570 0.179 0.000 2.286 192 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 192 I C 2.441 178.667 176.117 0.181 0.000 1.104 192 I CA 1.267 62.668 61.300 0.168 0.000 1.397 192 I CB -0.562 37.480 38.000 0.070 0.000 1.072 192 I HN 0.239 nan 8.210 nan 0.000 0.417 193 F N 2.432 122.377 119.950 -0.009 0.000 2.065 193 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 193 F C 2.487 178.245 175.800 -0.070 0.000 1.112 193 F CA 1.488 59.477 58.000 -0.018 0.000 1.212 193 F CB -0.956 38.012 39.000 -0.054 0.000 0.975 193 F HN 0.038 nan 8.300 nan 0.000 0.476 194 A N -0.098 122.563 122.820 -0.265 0.000 1.908 194 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 194 A C 2.303 179.724 177.584 -0.273 0.000 1.181 194 A CA 1.856 53.625 52.037 -0.447 0.000 0.627 194 A CB -1.153 17.552 19.000 -0.491 0.000 0.818 194 A HN 0.594 nan 8.150 nan 0.000 0.445 195 E N -0.754 119.361 120.200 -0.142 0.000 2.085 195 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 195 E C 2.097 178.677 176.600 -0.035 0.000 0.994 195 E CA 1.438 57.793 56.400 -0.076 0.000 0.801 195 E CB -0.192 29.534 29.700 0.043 0.000 0.743 195 E HN 0.669 nan 8.360 nan 0.000 0.453 196 M N -0.114 119.505 119.600 0.032 0.000 2.117 196 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 196 M C 2.329 178.636 176.300 0.012 0.000 1.065 196 M CA 1.072 56.415 55.300 0.071 0.000 1.114 196 M CB -0.072 32.642 32.600 0.191 0.000 1.361 196 M HN 0.095 nan 8.290 nan 0.000 0.408 197 V N 0.179 120.066 119.914 -0.046 0.000 2.307 197 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 197 V C 2.541 178.559 176.094 -0.127 0.000 1.045 197 V CA 2.358 64.596 62.300 -0.103 0.000 1.024 197 V CB -1.100 30.569 31.823 -0.257 0.000 0.651 197 V HN 0.641 nan 8.190 nan 0.000 0.449 198 T N -3.437 111.018 114.554 -0.165 0.000 3.057 198 T HA 0.056 4.406 4.350 -0.000 0.000 0.254 198 T C 1.159 175.784 174.700 -0.125 0.000 1.094 198 T CA 0.419 62.422 62.100 -0.162 0.000 1.088 198 T CB 0.005 68.743 68.868 -0.217 0.000 0.934 198 T HN 0.490 nan 8.240 nan 0.000 0.497 199 R N 0.336 120.773 120.500 -0.104 0.000 3.919 199 R HA -0.129 4.211 4.340 -0.000 0.000 0.412 199 R C -0.391 175.858 176.300 -0.085 0.000 1.102 199 R CA 1.114 57.165 56.100 -0.082 0.000 1.082 199 R CB -1.986 28.266 30.300 -0.078 0.000 1.671 199 R HN 0.744 nan 8.270 nan 0.000 0.540 200 R N -0.533 119.895 120.500 -0.119 0.000 2.725 200 R HA 0.786 5.126 4.340 -0.000 0.000 0.277 200 R C -0.481 175.703 176.300 -0.193 0.000 0.987 200 R CA -0.345 55.669 56.100 -0.143 0.000 0.901 200 R CB 1.504 31.701 30.300 -0.171 0.000 1.207 200 R HN 0.073 nan 8.270 nan 0.000 0.463 201 A N 2.881 125.566 122.820 -0.225 0.000 2.531 201 A HA 0.089 4.409 4.320 -0.000 0.000 0.236 201 A C 0.836 178.148 177.584 -0.453 0.000 1.062 201 A CA -0.497 51.347 52.037 -0.321 0.000 0.760 201 A CB 0.133 18.782 19.000 -0.585 0.000 0.995 201 A HN 0.907 nan 8.150 nan 0.000 0.501 202 L N 0.599 121.505 121.223 -0.529 0.000 2.044 202 L HA 0.071 4.411 4.340 -0.000 0.000 0.205 202 L C -0.123 176.217 176.870 -0.883 0.000 1.075 202 L CA 1.287 55.632 54.840 -0.825 0.000 0.747 202 L CB -0.096 41.273 42.059 -1.151 0.000 0.903 202 L HN 0.741 nan 8.230 nan 0.000 0.435 203 F N 0.438 120.164 119.950 -0.374 0.000 2.660 203 F HA 0.320 4.847 4.527 -0.000 0.000 0.352 203 F C -2.128 173.290 175.800 -0.637 0.000 1.257 203 F CA -2.806 54.976 58.000 -0.364 0.000 1.200 203 F CB 0.316 39.218 39.000 -0.163 0.000 1.473 203 F HN -0.064 nan 8.300 nan 0.000 0.561 204 P HA 0.159 nan 4.420 nan 0.000 0.231 204 P C 0.573 177.521 177.300 -0.587 0.000 1.811 204 P CA 0.239 62.405 63.100 -1.557 0.000 1.051 204 P CB 0.478 31.291 31.700 -1.478 0.000 1.951 205 G N 1.821 110.489 108.800 -0.220 0.000 2.544 205 G HA2 0.024 3.984 3.960 -0.000 0.000 0.242 205 G HA3 0.024 3.984 3.960 -0.000 0.000 0.242 205 G C 0.511 175.534 174.900 0.206 0.000 1.247 205 G CA -0.305 44.813 45.100 0.029 0.000 0.840 205 G HN 0.236 nan 8.290 nan 0.000 0.578 206 D N -0.885 119.572 120.400 0.095 0.000 2.355 206 D HA 0.079 4.719 4.640 -0.000 0.000 0.206 206 D C 1.358 177.687 176.300 0.048 0.000 1.010 206 D CA 1.135 55.193 54.000 0.098 0.000 0.875 206 D CB 0.562 41.391 40.800 0.049 0.000 0.966 206 D HN 0.475 nan 8.370 nan 0.000 0.512 207 S N -1.097 114.606 115.700 0.005 0.000 2.688 207 S HA 0.278 4.748 4.470 -0.000 0.000 0.275 207 S C 0.683 175.241 174.600 -0.069 0.000 1.175 207 S CA -0.782 57.398 58.200 -0.033 0.000 0.818 207 S CB 2.182 65.347 63.200 -0.060 0.000 1.157 207 S HN -0.181 nan 8.310 nan 0.000 0.482 208 E N -0.131 120.018 120.200 -0.085 0.000 2.058 208 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 208 E C 1.688 178.166 176.600 -0.204 0.000 0.997 208 E CA 1.458 57.791 56.400 -0.111 0.000 0.801 208 E CB -0.306 29.340 29.700 -0.089 0.000 0.746 208 E HN 0.541 nan 8.360 nan 0.000 0.450 209 I N 1.787 122.200 120.570 -0.262 0.000 2.252 209 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 209 I C 1.881 177.610 176.117 -0.645 0.000 1.102 209 I CA 1.580 62.583 61.300 -0.495 0.000 1.385 209 I CB -0.161 37.545 38.000 -0.490 0.000 1.064 209 I HN -0.029 nan 8.210 nan 0.000 0.414 210 D N -0.632 119.542 120.400 -0.377 0.000 2.178 210 D HA -0.259 4.381 4.640 -0.000 0.000 0.201 210 D C 2.130 178.315 176.300 -0.192 0.000 0.980 210 D CA 1.082 54.935 54.000 -0.244 0.000 0.842 210 D CB -0.059 40.674 40.800 -0.111 0.000 0.948 210 D HN 0.379 nan 8.370 nan 0.000 0.472 211 Q N 0.030 119.720 119.800 -0.183 0.000 2.050 211 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 211 Q C 2.197 178.027 176.000 -0.284 0.000 0.980 211 Q CA 1.295 57.006 55.803 -0.154 0.000 0.840 211 Q CB -0.501 28.188 28.738 -0.082 0.000 0.898 211 Q HN 0.396 nan 8.270 nan 0.000 0.424 212 L N -0.617 120.369 121.223 -0.396 0.000 2.012 212 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 212 L C 2.122 178.513 176.870 -0.798 0.000 1.073 212 L CA 1.018 55.448 54.840 -0.684 0.000 0.748 212 L CB -0.441 41.172 42.059 -0.745 0.000 0.891 212 L HN 0.281 nan 8.230 nan 0.000 0.431 213 F N 0.175 119.735 119.950 -0.651 0.000 2.171 213 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 213 F C 2.743 178.244 175.800 -0.500 0.000 1.090 213 F CA 0.941 58.675 58.000 -0.442 0.000 1.293 213 F CB -0.899 38.011 39.000 -0.149 0.000 1.013 213 F HN 0.046 nan 8.300 nan 0.000 0.486 214 R N 0.442 120.826 120.500 -0.192 0.000 2.083 214 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 214 R C 2.325 178.502 176.300 -0.205 0.000 1.137 214 R CA 1.483 57.478 56.100 -0.175 0.000 0.951 214 R CB -1.182 29.072 30.300 -0.076 0.000 0.851 214 R HN 0.320 nan 8.270 nan 0.000 0.434 215 I N 0.280 120.592 120.570 -0.430 0.000 2.179 215 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 215 I C 2.178 178.305 176.117 0.018 0.000 1.088 215 I CA 1.222 62.178 61.300 -0.573 0.000 1.357 215 I CB -0.413 37.252 38.000 -0.560 0.000 1.051 215 I HN -0.048 nan 8.210 nan 0.000 0.409 216 F N 1.017 120.960 119.950 -0.013 0.000 2.126 216 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 216 F C 2.670 178.450 175.800 -0.033 0.000 1.096 216 F CA 1.231 59.302 58.000 0.118 0.000 1.255 216 F CB -1.257 37.883 39.000 0.234 0.000 0.997 216 F HN 0.009 nan 8.300 nan 0.000 0.479 217 R N -0.464 119.856 120.500 -0.300 0.000 2.193 217 R HA -0.123 4.216 4.340 -0.000 0.000 0.229 217 R C 1.768 177.960 176.300 -0.181 0.000 1.110 217 R CA 1.746 57.446 56.100 -0.667 0.000 0.988 217 R CB -0.157 29.560 30.300 -0.972 0.000 0.871 217 R HN 0.239 nan 8.270 nan 0.000 0.458 218 T N -0.234 114.328 114.554 0.013 0.000 3.004 218 T HA 0.118 4.468 4.350 -0.000 0.000 0.243 218 T C 1.440 176.265 174.700 0.208 0.000 1.020 218 T CA 0.443 62.617 62.100 0.123 0.000 1.145 218 T CB 0.218 69.251 68.868 0.276 0.000 0.876 218 T HN 0.115 nan 8.240 nan 0.000 0.449 219 L N 0.573 121.962 121.223 0.278 0.000 2.585 219 L HA 0.393 4.733 4.340 -0.000 0.000 0.226 219 L C 1.065 178.162 176.870 0.378 0.000 1.113 219 L CA -0.170 54.855 54.840 0.309 0.000 0.876 219 L CB -0.216 41.968 42.059 0.209 0.000 1.072 219 L HN 0.435 nan 8.230 nan 0.000 0.468 220 G N 0.265 109.285 108.800 0.367 0.000 2.788 220 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 220 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 220 G C -0.276 174.777 174.900 0.256 0.000 1.147 220 G CA -0.873 44.414 45.100 0.312 0.000 0.755 220 G HN -0.076 nan 8.290 nan 0.000 0.634 221 T N 5.109 119.709 114.554 0.077 0.000 2.817 221 T HA 0.456 4.806 4.350 -0.000 0.000 0.295 221 T C -1.187 173.310 174.700 -0.339 0.000 0.958 221 T CA 0.269 62.131 62.100 -0.397 0.000 1.157 221 T CB 1.097 69.751 68.868 -0.356 0.000 0.898 221 T HN 0.658 nan 8.240 nan 0.000 0.536 222 P HA 0.276 nan 4.420 nan 0.000 0.275 222 P C -0.924 176.269 177.300 -0.178 0.000 1.228 222 P CA -0.454 62.416 63.100 -0.383 0.000 0.786 222 P CB 0.878 32.192 31.700 -0.643 0.000 0.927 223 D N 0.201 120.551 120.400 -0.082 0.000 2.553 223 D HA 0.184 4.824 4.640 -0.000 0.000 0.249 223 D C 0.983 177.247 176.300 -0.059 0.000 1.062 223 D CA -0.656 53.300 54.000 -0.073 0.000 1.085 223 D CB 0.281 41.054 40.800 -0.044 0.000 1.350 223 D HN 0.102 nan 8.370 nan 0.000 0.575 224 E N -0.363 119.783 120.200 -0.090 0.000 2.130 224 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 224 E C 2.027 178.630 176.600 0.006 0.000 0.998 224 E CA 0.850 57.205 56.400 -0.074 0.000 0.806 224 E CB -0.279 29.368 29.700 -0.090 0.000 0.738 224 E HN 0.383 nan 8.360 nan 0.000 0.459 225 V N 0.479 120.404 119.914 0.018 0.000 2.453 225 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 225 V C 2.450 178.600 176.094 0.095 0.000 1.048 225 V CA 1.058 63.386 62.300 0.048 0.000 1.049 225 V CB -0.256 31.587 31.823 0.034 0.000 0.672 225 V HN 0.061 nan 8.190 nan 0.000 0.457 226 V N -2.093 117.887 119.914 0.110 0.000 2.407 226 V HA -0.049 4.071 4.120 -0.000 0.000 0.245 226 V C 0.783 177.053 176.094 0.293 0.000 1.041 226 V CA 1.097 63.498 62.300 0.169 0.000 1.040 226 V CB -0.027 31.880 31.823 0.141 0.000 0.671 226 V HN 0.725 nan 8.190 nan 0.000 0.455 227 W N 2.103 123.416 121.300 0.021 0.000 2.387 227 W HA 0.470 5.130 4.660 -0.000 0.000 0.285 227 W C -3.176 173.338 176.519 -0.009 0.000 1.011 227 W CA -3.608 53.760 57.345 0.039 0.000 1.576 227 W CB 0.489 29.961 29.460 0.020 0.000 1.540 227 W HN 0.089 nan 8.180 nan 0.000 0.383 228 P HA 0.166 nan 4.420 nan 0.000 0.258 228 P C 0.888 178.182 177.300 -0.011 0.000 1.172 228 P CA 2.655 65.808 63.100 0.088 0.000 0.762 228 P CB 0.542 32.309 31.700 0.112 0.000 0.764 229 G N 2.147 110.845 108.800 -0.169 0.000 2.232 229 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.226 229 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.226 229 G C 1.055 175.658 174.900 -0.495 0.000 0.996 229 G CA 0.115 45.063 45.100 -0.253 0.000 0.626 229 G HN 0.494 nan 8.290 nan 0.000 0.509 230 V N 2.059 121.508 119.914 -0.775 0.000 2.324 230 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 230 V C 3.092 178.650 176.094 -0.894 0.000 1.060 230 V CA 4.207 65.875 62.300 -1.053 0.000 1.042 230 V CB -0.655 30.521 31.823 -1.078 0.000 0.650 230 V HN 1.211 nan 8.190 nan 0.000 0.450 231 T N -3.294 110.679 114.554 -0.968 0.000 3.051 231 T HA -0.068 4.282 4.350 -0.000 0.000 0.269 231 T C 1.639 175.887 174.700 -0.754 0.000 1.127 231 T CA 1.516 62.767 62.100 -1.414 0.000 1.107 231 T CB -0.280 68.059 68.868 -0.882 0.000 0.898 231 T HN 0.499 nan 8.240 nan 0.000 0.517 232 S N 0.608 116.025 115.700 -0.472 0.000 2.517 232 S HA 0.386 4.856 4.470 -0.000 0.000 0.214 232 S C 0.742 175.227 174.600 -0.191 0.000 0.991 232 S CA -0.297 57.745 58.200 -0.263 0.000 0.906 232 S CB -0.284 62.795 63.200 -0.201 0.000 0.789 232 S HN 0.522 nan 8.310 nan 0.000 0.513 233 M N 2.034 121.500 119.600 -0.224 0.000 2.252 233 M HA 0.090 4.570 4.480 -0.000 0.000 0.333 233 M C -1.583 174.695 176.300 -0.038 0.000 1.111 233 M CA -1.369 53.855 55.300 -0.126 0.000 1.140 233 M CB -0.272 32.237 32.600 -0.152 0.000 1.538 233 M HN -0.111 nan 8.290 nan 0.000 0.448 234 P HA -0.225 nan 4.420 nan 0.000 0.217 234 P C 0.247 177.552 177.300 0.008 0.000 1.162 234 P CA 1.534 64.622 63.100 -0.021 0.000 0.901 234 P CB 0.092 31.772 31.700 -0.034 0.000 0.793 235 D N -3.298 117.128 120.400 0.043 0.000 2.342 235 D HA 0.012 4.652 4.640 -0.000 0.000 0.221 235 D C 0.294 176.670 176.300 0.127 0.000 1.101 235 D CA -0.131 53.912 54.000 0.072 0.000 0.837 235 D CB -0.325 40.524 40.800 0.082 0.000 0.938 235 D HN 0.243 nan 8.370 nan 0.000 0.508 236 Y N 2.150 122.432 120.300 -0.030 0.000 2.346 236 Y HA 0.165 4.715 4.550 -0.000 0.000 0.330 236 Y C -0.099 175.515 175.900 -0.477 0.000 1.178 236 Y CA -0.044 57.984 58.100 -0.120 0.000 1.331 236 Y CB 0.570 38.956 38.460 -0.123 0.000 1.253 236 Y HN -0.363 nan 8.280 nan 0.000 0.529 237 K N 7.807 127.064 120.400 -1.906 0.000 2.426 237 K HA 0.247 4.567 4.320 -0.000 0.000 0.254 237 K C -2.162 173.635 176.600 -1.338 0.000 0.936 237 K CA -1.910 53.560 56.287 -1.362 0.000 0.801 237 K CB 2.082 33.867 32.500 -1.191 0.000 1.139 237 K HN 0.403 nan 8.250 nan 0.000 0.424 238 P HA -0.173 nan 4.420 nan 0.000 0.225 238 P C 0.812 177.979 177.300 -0.223 0.000 1.148 238 P CA 1.111 64.094 63.100 -0.196 0.000 0.779 238 P CB 0.271 31.948 31.700 -0.038 0.000 0.780 239 S N -1.977 113.563 115.700 -0.267 0.000 2.603 239 S HA 0.007 4.477 4.470 -0.000 0.000 0.220 239 S C 0.696 175.280 174.600 -0.026 0.000 0.967 239 S CA -0.463 57.660 58.200 -0.128 0.000 0.920 239 S CB -1.081 62.070 63.200 -0.081 0.000 0.773 239 S HN -0.195 nan 8.310 nan 0.000 0.529 240 F N 3.493 123.337 119.950 -0.176 0.000 2.607 240 F HA 0.351 4.878 4.527 -0.000 0.000 0.374 240 F C -1.902 173.704 175.800 -0.322 0.000 1.104 240 F CA -2.540 55.366 58.000 -0.157 0.000 1.296 240 F CB -0.763 38.138 39.000 -0.165 0.000 1.085 240 F HN 0.070 nan 8.300 nan 0.000 0.584 241 P HA 0.032 nan 4.420 nan 0.000 0.269 241 P C -0.644 176.261 177.300 -0.659 0.000 1.215 241 P CA -0.130 62.513 63.100 -0.761 0.000 0.780 241 P CB 0.498 31.245 31.700 -1.589 0.000 0.898 242 K N 2.654 122.729 120.400 -0.542 0.000 2.290 242 K HA 0.199 4.519 4.320 -0.000 0.000 0.250 242 K C -0.463 175.976 176.600 -0.268 0.000 1.092 242 K CA -0.101 56.001 56.287 -0.308 0.000 1.006 242 K CB 0.363 32.750 32.500 -0.188 0.000 1.549 242 K HN 0.518 nan 8.250 nan 0.000 0.436 243 W N 0.900 122.156 121.300 -0.074 0.000 2.313 243 W HA 0.339 4.999 4.660 -0.000 0.000 0.328 243 W C 0.568 177.087 176.519 0.001 0.000 1.197 243 W CA -0.896 56.434 57.345 -0.025 0.000 1.235 243 W CB 1.068 30.533 29.460 0.008 0.000 1.158 243 W HN 0.380 nan 8.180 nan 0.000 0.578 244 A N 3.193 126.174 122.820 0.270 0.000 2.302 244 A HA 0.448 4.768 4.320 -0.000 0.000 0.285 244 A C 0.181 177.874 177.584 0.182 0.000 1.105 244 A CA -0.677 51.461 52.037 0.169 0.000 0.816 244 A CB 0.473 19.546 19.000 0.121 0.000 1.067 244 A HN 0.668 nan 8.150 nan 0.000 0.489 245 R N 1.197 121.787 120.500 0.150 0.000 2.442 245 R HA 0.115 4.455 4.340 -0.000 0.000 0.291 245 R C -0.453 175.926 176.300 0.131 0.000 1.069 245 R CA -0.253 55.941 56.100 0.156 0.000 1.022 245 R CB 0.329 30.710 30.300 0.135 0.000 0.976 245 R HN 0.740 nan 8.270 nan 0.000 0.443 246 Q N 2.157 122.039 119.800 0.136 0.000 2.340 246 Q HA 0.021 4.361 4.340 -0.000 0.000 0.249 246 Q C -0.727 175.355 176.000 0.137 0.000 0.957 246 Q CA -0.079 55.786 55.803 0.102 0.000 0.882 246 Q CB 1.017 29.791 28.738 0.060 0.000 1.235 246 Q HN 0.577 nan 8.270 nan 0.000 0.439 247 D N 0.510 120.968 120.400 0.098 0.000 2.417 247 D HA -0.038 4.602 4.640 -0.000 0.000 0.250 247 D C 0.338 176.733 176.300 0.158 0.000 1.166 247 D CA 0.057 54.127 54.000 0.116 0.000 0.881 247 D CB 0.295 41.133 40.800 0.064 0.000 1.164 247 D HN 0.307 nan 8.370 nan 0.000 0.467 248 F N 2.048 121.974 119.950 -0.039 0.000 2.202 248 F HA -0.173 4.354 4.527 -0.000 0.000 0.301 248 F C 2.648 178.399 175.800 -0.082 0.000 1.082 248 F CA 1.453 59.411 58.000 -0.068 0.000 1.313 248 F CB -0.552 38.405 39.000 -0.071 0.000 1.024 248 F HN 0.511 nan 8.300 nan 0.000 0.495 249 S N -0.985 114.764 115.700 0.081 0.000 2.469 249 S HA -0.168 4.302 4.470 -0.000 0.000 0.238 249 S C 1.760 176.323 174.600 -0.063 0.000 0.998 249 S CA 0.970 59.169 58.200 -0.002 0.000 0.957 249 S CB -0.441 62.770 63.200 0.017 0.000 0.764 249 S HN 0.429 nan 8.310 nan 0.000 0.514 250 K N 0.226 120.585 120.400 -0.068 0.000 2.352 250 K HA 0.273 4.593 4.320 -0.000 0.000 0.194 250 K C 1.554 178.057 176.600 -0.162 0.000 1.038 250 K CA 0.389 56.621 56.287 -0.093 0.000 1.023 250 K CB 0.218 32.685 32.500 -0.055 0.000 0.840 250 K HN 0.239 nan 8.250 nan 0.000 0.519 251 V N 0.948 120.714 119.914 -0.247 0.000 2.535 251 V HA -0.072 4.048 4.120 -0.000 0.000 0.246 251 V C 1.062 176.907 176.094 -0.416 0.000 1.045 251 V CA 0.955 63.033 62.300 -0.370 0.000 1.058 251 V CB 0.531 32.013 31.823 -0.568 0.000 0.689 251 V HN 0.125 nan 8.190 nan 0.000 0.461 252 V N -3.474 116.188 119.914 -0.420 0.000 2.464 252 V HA 0.430 4.550 4.120 -0.000 0.000 0.255 252 V C -1.923 174.025 176.094 -0.244 0.000 0.946 252 V CA -1.426 60.649 62.300 -0.376 0.000 0.988 252 V CB 0.436 31.957 31.823 -0.504 0.000 1.210 252 V HN 0.190 nan 8.190 nan 0.000 0.523 253 P HA -0.114 nan 4.420 nan 0.000 0.218 253 P C -0.931 176.315 177.300 -0.090 0.000 1.154 253 P CA 2.179 65.209 63.100 -0.116 0.000 0.872 253 P CB -0.771 30.868 31.700 -0.102 0.000 0.790 254 P HA 0.003 nan 4.420 nan 0.000 0.237 254 P C 0.229 177.507 177.300 -0.038 0.000 1.178 254 P CA 0.531 63.595 63.100 -0.061 0.000 0.766 254 P CB 0.026 31.690 31.700 -0.061 0.000 0.876 255 L N 2.331 123.513 121.223 -0.068 0.000 2.417 255 L HA 0.168 4.508 4.340 -0.000 0.000 0.268 255 L C 0.950 177.832 176.870 0.019 0.000 1.158 255 L CA -0.103 54.721 54.840 -0.026 0.000 0.819 255 L CB 0.237 42.222 42.059 -0.123 0.000 1.112 255 L HN 0.016 nan 8.230 nan 0.000 0.458 256 D N 1.795 122.243 120.400 0.080 0.000 2.478 256 D HA 0.027 4.667 4.640 -0.000 0.000 0.269 256 D C 0.629 176.983 176.300 0.090 0.000 1.232 256 D CA -0.463 53.587 54.000 0.083 0.000 1.059 256 D CB 0.461 41.326 40.800 0.108 0.000 1.104 256 D HN 0.640 nan 8.370 nan 0.000 0.566 257 E N -0.325 119.928 120.200 0.088 0.000 2.070 257 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 257 E C 1.152 177.828 176.600 0.126 0.000 1.004 257 E CA 1.586 58.039 56.400 0.089 0.000 0.805 257 E CB 0.038 29.783 29.700 0.075 0.000 0.744 257 E HN 0.350 nan 8.360 nan 0.000 0.451 258 D N -0.487 120.025 120.400 0.187 0.000 2.117 258 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 258 D C 1.857 178.239 176.300 0.137 0.000 0.987 258 D CA 1.342 55.525 54.000 0.304 0.000 0.829 258 D CB -0.694 40.343 40.800 0.395 0.000 0.961 258 D HN 0.384 nan 8.370 nan 0.000 0.460 259 G N 0.851 109.711 108.800 0.099 0.000 2.421 259 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 259 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 259 G C 1.721 176.513 174.900 -0.181 0.000 1.171 259 G CA 0.372 45.283 45.100 -0.315 0.000 0.775 259 G HN 0.216 nan 8.290 nan 0.000 0.543 260 R N 0.229 120.718 120.500 -0.018 0.000 2.096 260 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 260 R C 2.905 179.244 176.300 0.065 0.000 1.127 260 R CA 1.321 57.487 56.100 0.110 0.000 0.968 260 R CB -0.502 29.896 30.300 0.162 0.000 0.861 260 R HN 0.424 nan 8.270 nan 0.000 0.440 261 S N 1.100 116.814 115.700 0.024 0.000 2.348 261 S HA -0.135 4.335 4.470 -0.000 0.000 0.221 261 S C 1.937 176.510 174.600 -0.044 0.000 1.033 261 S CA 1.066 59.292 58.200 0.042 0.000 1.010 261 S CB -0.180 63.152 63.200 0.220 0.000 0.891 261 S HN 0.216 nan 8.310 nan 0.000 0.442 262 L N 1.417 122.446 121.223 -0.323 0.000 2.017 262 L HA 0.055 4.395 4.340 -0.000 0.000 0.208 262 L C 2.217 179.007 176.870 -0.133 0.000 1.073 262 L CA 1.815 56.364 54.840 -0.485 0.000 0.745 262 L CB -1.046 40.481 42.059 -0.888 0.000 0.894 262 L HN 0.472 nan 8.230 nan 0.000 0.432 263 L N -0.522 120.692 121.223 -0.015 0.000 2.017 263 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 263 L C 2.744 179.686 176.870 0.119 0.000 1.073 263 L CA 2.227 57.136 54.840 0.115 0.000 0.745 263 L CB -0.945 41.156 42.059 0.068 0.000 0.894 263 L HN 0.592 nan 8.230 nan 0.000 0.432 264 S N -1.607 114.113 115.700 0.033 0.000 2.399 264 S HA -0.239 4.231 4.470 -0.000 0.000 0.231 264 S C 1.858 176.418 174.600 -0.068 0.000 1.022 264 S CA 1.191 59.249 58.200 -0.237 0.000 0.983 264 S CB -0.674 62.099 63.200 -0.712 0.000 0.803 264 S HN 0.680 nan 8.310 nan 0.000 0.480 265 Q N 0.296 120.101 119.800 0.009 0.000 2.230 265 Q HA 0.171 4.511 4.340 -0.000 0.000 0.202 265 Q C 2.128 178.192 176.000 0.107 0.000 0.963 265 Q CA 1.138 57.002 55.803 0.100 0.000 0.866 265 Q CB -0.307 28.492 28.738 0.101 0.000 0.931 265 Q HN 0.624 nan 8.270 nan 0.000 0.452 266 M N -0.166 119.472 119.600 0.063 0.000 2.492 266 M HA -0.029 4.451 4.480 -0.000 0.000 0.262 266 M C 1.044 177.364 176.300 0.034 0.000 1.090 266 M CA 0.954 56.292 55.300 0.064 0.000 1.110 266 M CB 0.360 32.986 32.600 0.043 0.000 1.407 266 M HN 0.151 nan 8.290 nan 0.000 0.470 267 L N -1.163 120.051 121.223 -0.015 0.000 2.910 267 L HA 0.180 4.519 4.340 -0.000 0.000 0.252 267 L C 0.578 177.492 176.870 0.073 0.000 1.195 267 L CA -0.398 54.363 54.840 -0.132 0.000 1.003 267 L CB -0.314 41.585 42.059 -0.268 0.000 1.328 267 L HN 0.179 nan 8.230 nan 0.000 0.540 268 H N -0.267 118.825 119.070 0.036 0.000 3.001 268 H HA -0.083 4.473 4.556 -0.000 0.000 0.334 268 H C 0.485 175.813 175.328 -0.001 0.000 1.034 268 H CA 0.893 56.946 56.048 0.008 0.000 1.420 268 H CB 0.891 30.659 29.762 0.009 0.000 1.405 268 H HN 0.080 nan 8.280 nan 0.000 0.593 269 Y N 1.632 121.930 120.300 -0.005 0.000 2.114 269 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 269 Y C 1.476 176.851 175.900 -0.876 0.000 1.143 269 Y CA 1.520 59.454 58.100 -0.277 0.000 1.135 269 Y CB -0.101 38.291 38.460 -0.112 0.000 0.980 269 Y HN 0.601 nan 8.280 nan 0.000 0.499 270 D N 1.515 121.670 120.400 -0.407 0.000 2.363 270 D HA -0.005 4.635 4.640 -0.000 0.000 0.263 270 D C -1.697 174.420 176.300 -0.304 0.000 1.258 270 D CA -1.691 51.917 54.000 -0.655 0.000 0.907 270 D CB 1.062 41.789 40.800 -0.121 0.000 1.107 270 D HN 0.104 nan 8.370 nan 0.000 0.495 271 P HA -0.156 nan 4.420 nan 0.000 0.219 271 P C 0.790 178.066 177.300 -0.041 0.000 1.146 271 P CA 0.811 63.853 63.100 -0.097 0.000 0.808 271 P CB 0.433 32.113 31.700 -0.034 0.000 0.779 272 N N -0.149 118.536 118.700 -0.026 0.000 2.396 272 N HA -0.078 4.662 4.740 -0.000 0.000 0.180 272 N C 1.451 176.928 175.510 -0.056 0.000 1.028 272 N CA 0.918 53.962 53.050 -0.011 0.000 0.893 272 N CB -0.091 38.412 38.487 0.026 0.000 0.967 272 N HN 0.214 nan 8.380 nan 0.000 0.440 273 K N 0.759 121.085 120.400 -0.124 0.000 2.361 273 K HA 0.094 4.414 4.320 -0.000 0.000 0.194 273 K C 0.631 177.046 176.600 -0.308 0.000 1.032 273 K CA -0.182 55.942 56.287 -0.272 0.000 1.048 273 K CB 0.465 32.674 32.500 -0.485 0.000 0.842 273 K HN 0.125 nan 8.250 nan 0.000 0.526 274 R N 1.782 122.204 120.500 -0.130 0.000 2.522 274 R HA 0.079 4.419 4.340 -0.000 0.000 0.284 274 R C 0.253 176.562 176.300 0.014 0.000 1.032 274 R CA -0.036 56.067 56.100 0.005 0.000 1.049 274 R CB 0.127 30.483 30.300 0.094 0.000 0.956 274 R HN 0.055 nan 8.270 nan 0.000 0.422 275 I N 3.200 123.798 120.570 0.046 0.000 2.948 275 I HA -0.110 4.060 4.170 -0.000 0.000 0.290 275 I C 0.289 176.460 176.117 0.091 0.000 1.226 275 I CA 0.666 62.007 61.300 0.067 0.000 1.413 275 I CB 0.689 38.748 38.000 0.097 0.000 1.352 275 I HN 0.839 nan 8.210 nan 0.000 0.597 276 S N 5.476 121.234 115.700 0.096 0.000 2.687 276 S HA 0.516 4.986 4.470 -0.000 0.000 0.283 276 S C 0.870 175.548 174.600 0.131 0.000 1.170 276 S CA -0.238 58.034 58.200 0.120 0.000 1.008 276 S CB 1.723 64.989 63.200 0.110 0.000 1.026 276 S HN 0.796 nan 8.310 nan 0.000 0.541 277 A N 1.492 124.400 122.820 0.147 0.000 1.902 277 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 277 A C 2.146 179.774 177.584 0.073 0.000 1.181 277 A CA 1.804 53.893 52.037 0.086 0.000 0.623 277 A CB -0.956 18.060 19.000 0.027 0.000 0.818 277 A HN 0.946 nan 8.150 nan 0.000 0.443 278 K N -0.353 120.101 120.400 0.090 0.000 2.009 278 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 278 K C 2.141 178.801 176.600 0.101 0.000 1.049 278 K CA 1.424 57.760 56.287 0.081 0.000 0.929 278 K CB -0.345 32.207 32.500 0.087 0.000 0.714 278 K HN 0.370 nan 8.250 nan 0.000 0.440 279 A N 0.729 123.617 122.820 0.114 0.000 1.969 279 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 279 A C 2.231 179.931 177.584 0.193 0.000 1.169 279 A CA 1.578 53.695 52.037 0.134 0.000 0.635 279 A CB -0.553 18.515 19.000 0.113 0.000 0.810 279 A HN 0.495 nan 8.150 nan 0.000 0.445 280 A N -0.031 122.909 122.820 0.200 0.000 1.933 280 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 280 A C 2.052 179.890 177.584 0.423 0.000 1.175 280 A CA 1.383 53.595 52.037 0.291 0.000 0.628 280 A CB -0.591 18.545 19.000 0.228 0.000 0.814 280 A HN 0.470 nan 8.150 nan 0.000 0.444 281 L N -0.979 120.393 121.223 0.247 0.000 2.261 281 L HA -0.185 4.155 4.340 -0.000 0.000 0.216 281 L C 2.684 179.768 176.870 0.357 0.000 1.114 281 L CA 0.883 55.842 54.840 0.198 0.000 0.777 281 L CB -0.289 41.776 42.059 0.011 0.000 0.910 281 L HN 0.456 nan 8.230 nan 0.000 0.440 282 A N -2.438 120.566 122.820 0.308 0.000 2.238 282 A HA -0.040 4.280 4.320 -0.000 0.000 0.210 282 A C 0.972 178.729 177.584 0.289 0.000 1.179 282 A CA -0.149 52.044 52.037 0.259 0.000 0.827 282 A CB -0.479 18.620 19.000 0.165 0.000 0.856 282 A HN 0.294 nan 8.150 nan 0.000 0.488 283 H N 1.384 120.638 119.070 0.307 0.000 2.897 283 H HA 0.056 4.612 4.556 -0.000 0.000 0.347 283 H C -1.520 173.931 175.328 0.206 0.000 1.068 283 H CA -0.738 55.449 56.048 0.232 0.000 1.426 283 H CB 1.179 31.069 29.762 0.213 0.000 1.410 283 H HN 0.108 nan 8.280 nan 0.000 0.597 284 P HA -0.166 nan 4.420 nan 0.000 0.228 284 P C 1.482 178.899 177.300 0.194 0.000 1.151 284 P CA 0.639 63.783 63.100 0.074 0.000 0.770 284 P CB -0.212 31.457 31.700 -0.051 0.000 0.786 285 F N 0.909 120.996 119.950 0.227 0.000 2.171 285 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 285 F C 1.405 177.021 175.800 -0.306 0.000 1.090 285 F CA 1.294 59.212 58.000 -0.138 0.000 1.293 285 F CB -0.731 37.978 39.000 -0.485 0.000 1.013 285 F HN -0.268 nan 8.300 nan 0.000 0.486 286 F N 0.333 120.319 119.950 0.061 0.000 2.693 286 F HA 0.125 4.652 4.527 -0.000 0.000 0.303 286 F C 2.062 177.742 175.800 -0.199 0.000 1.143 286 F CA 0.051 57.943 58.000 -0.180 0.000 1.389 286 F CB -1.118 37.850 39.000 -0.054 0.000 1.060 286 F HN 0.030 nan 8.300 nan 0.000 0.535 287 Q N 1.798 121.590 119.800 -0.012 0.000 2.112 287 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 287 Q C 0.942 176.895 176.000 -0.077 0.000 0.987 287 Q CA 2.333 58.122 55.803 -0.022 0.000 0.858 287 Q CB -0.280 28.446 28.738 -0.020 0.000 0.905 287 Q HN 0.522 nan 8.270 nan 0.000 0.420 288 D N -1.673 118.648 120.400 -0.131 0.000 2.501 288 D HA 0.115 4.755 4.640 -0.000 0.000 0.226 288 D C -0.199 175.997 176.300 -0.174 0.000 1.198 288 D CA -0.359 53.560 54.000 -0.134 0.000 0.830 288 D CB -0.029 40.699 40.800 -0.119 0.000 1.014 288 D HN 0.087 nan 8.370 nan 0.000 0.496 289 V N 1.258 121.033 119.914 -0.231 0.000 2.788 289 V HA 0.285 4.405 4.120 -0.000 0.000 0.307 289 V C 0.479 176.446 176.094 -0.211 0.000 1.069 289 V CA 1.055 63.192 62.300 -0.272 0.000 1.173 289 V CB 0.763 32.274 31.823 -0.520 0.000 0.925 289 V HN 0.655 nan 8.190 nan 0.000 0.492 290 T N 3.205 117.672 114.554 -0.145 0.000 2.716 290 T HA 0.484 4.834 4.350 -0.000 0.000 0.286 290 T C -0.540 174.132 174.700 -0.047 0.000 1.052 290 T CA -0.848 61.200 62.100 -0.087 0.000 1.024 290 T CB 1.598 70.424 68.868 -0.068 0.000 1.349 290 T HN 0.636 nan 8.240 nan 0.000 0.525 291 K N 1.843 122.231 120.400 -0.020 0.000 2.679 291 K HA 0.423 4.743 4.320 -0.000 0.000 0.188 291 K C -2.639 173.958 176.600 -0.004 0.000 1.055 291 K CA -1.674 54.619 56.287 0.009 0.000 1.006 291 K CB 0.280 32.800 32.500 0.034 0.000 1.317 291 K HN 0.397 nan 8.250 nan 0.000 0.584 292 P HA 0.024 nan 4.420 nan 0.000 0.272 292 P C -0.782 176.504 177.300 -0.022 0.000 1.240 292 P CA -0.687 62.394 63.100 -0.031 0.000 0.791 292 P CB 0.757 32.426 31.700 -0.052 0.000 0.978 293 V N -1.873 118.035 119.914 -0.010 0.000 2.547 293 V HA 0.676 4.795 4.120 -0.000 0.000 0.299 293 V C -2.237 173.863 176.094 0.010 0.000 1.040 293 V CA -2.172 60.128 62.300 -0.000 0.000 0.913 293 V CB 0.999 32.823 31.823 0.002 0.000 0.992 293 V HN 0.477 nan 8.190 nan 0.000 0.449 294 P HA 0.241 nan 4.420 nan 0.000 0.276 294 P C -0.890 176.508 177.300 0.163 0.000 1.252 294 P CA -0.273 62.859 63.100 0.053 0.000 0.802 294 P CB 0.612 32.177 31.700 -0.224 0.000 1.035 295 H N 1.804 120.985 119.070 0.186 0.000 2.787 295 H HA 0.344 4.900 4.556 -0.000 0.000 0.275 295 H C -0.568 174.902 175.328 0.237 0.000 1.183 295 H CA -0.649 55.491 56.048 0.154 0.000 1.290 295 H CB -0.234 29.610 29.762 0.136 0.000 1.438 295 H HN 0.220 nan 8.280 nan 0.000 0.487 296 L N 5.546 126.922 121.223 0.255 0.000 2.281 296 L HA 0.266 4.606 4.340 -0.000 0.000 0.285 296 L C 0.223 177.158 176.870 0.108 0.000 1.074 296 L CA -0.709 54.215 54.840 0.141 0.000 0.817 296 L CB 0.825 42.905 42.059 0.034 0.000 1.168 296 L HN 0.580 nan 8.230 nan 0.000 0.434 297 R N 4.224 124.735 120.500 0.020 0.000 2.891 297 R HA 0.367 4.707 4.340 -0.000 0.000 0.248 297 R C -0.277 176.060 176.300 0.062 0.000 1.439 297 R CA 0.080 56.190 56.100 0.016 0.000 1.288 297 R CB -0.373 29.893 30.300 -0.055 0.000 1.212 297 R HN 0.504 nan 8.270 nan 0.000 0.605 298 L N 0.000 121.271 121.223 0.081 0.000 2.949 298 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 298 L CA 0.000 54.893 54.840 0.088 0.000 0.813 298 L CB 0.000 42.120 42.059 0.101 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502