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 2wih_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 0.000 177.322 177.300 0.037 0.000 1.155 -3 P CA 0.000 63.125 63.100 0.042 0.000 0.800 -3 P CB 0.000 31.736 31.700 0.061 0.000 0.726 -2 L N 0.966 122.201 121.223 0.021 0.000 2.270 -2 L HA -0.010 4.330 4.340 -0.000 0.000 0.210 -2 L C 2.204 179.061 176.870 -0.021 0.000 1.104 -2 L CA 1.135 55.983 54.840 0.013 0.000 0.804 -2 L CB -0.098 41.971 42.059 0.016 0.000 0.937 -2 L HN 0.066 nan 8.230 nan 0.000 0.450 -1 V N -3.904 115.990 119.914 -0.032 0.000 2.358 -1 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 -1 V C 2.052 178.084 176.094 -0.103 0.000 1.047 -1 V CA 1.714 63.978 62.300 -0.060 0.000 1.035 -1 V CB -0.854 30.936 31.823 -0.055 0.000 0.658 -1 V HN 0.297 nan 8.190 nan 0.000 0.452 0 D N 0.380 120.722 120.400 -0.095 0.000 2.106 0 D HA -0.176 4.464 4.640 -0.000 0.000 0.191 0 D C 2.244 178.419 176.300 -0.208 0.000 0.997 0 D CA 1.993 55.900 54.000 -0.154 0.000 0.834 0 D CB -0.327 40.441 40.800 -0.054 0.000 0.956 0 D HN 0.321 nan 8.370 nan 0.000 0.448 1 M N 0.349 119.894 119.600 -0.092 0.000 2.202 1 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 1 M C 1.920 178.168 176.300 -0.086 0.000 1.063 1 M CA 1.020 56.271 55.300 -0.082 0.000 1.097 1 M CB -0.725 31.801 32.600 -0.123 0.000 1.382 1 M HN -0.042 nan 8.290 nan 0.000 0.413 2 E N 0.498 120.635 120.200 -0.105 0.000 2.358 2 E HA -0.069 4.281 4.350 -0.000 0.000 0.195 2 E C 1.349 177.866 176.600 -0.140 0.000 1.010 2 E CA 0.777 57.121 56.400 -0.093 0.000 0.856 2 E CB -0.168 29.489 29.700 -0.072 0.000 0.795 2 E HN 0.366 nan 8.360 nan 0.000 0.504 3 N N -0.240 118.305 118.700 -0.258 0.000 2.515 3 N HA -0.050 4.690 4.740 -0.000 0.000 0.185 3 N C -0.652 174.606 175.510 -0.421 0.000 1.109 3 N CA 0.367 53.202 53.050 -0.358 0.000 0.903 3 N CB 0.008 38.206 38.487 -0.482 0.000 0.969 3 N HN 0.073 nan 8.380 nan 0.000 0.450 4 F N 0.918 120.814 119.950 -0.091 0.000 2.408 4 F HA 0.299 4.826 4.527 -0.000 0.000 0.344 4 F C 0.700 176.443 175.800 -0.095 0.000 1.112 4 F CA -1.222 56.721 58.000 -0.094 0.000 1.096 4 F CB 1.149 40.077 39.000 -0.120 0.000 1.129 4 F HN -0.218 nan 8.300 nan 0.000 0.486 5 Q N 4.018 123.906 119.800 0.146 0.000 2.331 5 Q HA 0.269 4.609 4.340 -0.000 0.000 0.257 5 Q C -0.897 175.107 176.000 0.008 0.000 0.957 5 Q CA -0.415 55.412 55.803 0.040 0.000 0.923 5 Q CB 0.809 29.557 28.738 0.018 0.000 1.212 5 Q HN 0.474 nan 8.270 nan 0.000 0.443 6 K N 3.061 123.425 120.400 -0.060 0.000 2.379 6 K HA 0.134 4.454 4.320 -0.000 0.000 0.284 6 K C 0.116 176.675 176.600 -0.068 0.000 1.044 6 K CA -0.240 55.972 56.287 -0.126 0.000 0.974 6 K CB 1.131 33.434 32.500 -0.328 0.000 0.962 6 K HN 0.510 nan 8.250 nan 0.000 0.474 7 V N 2.366 122.265 119.914 -0.024 0.000 2.484 7 V HA -0.052 4.068 4.120 -0.000 0.000 0.236 7 V C 0.378 176.498 176.094 0.043 0.000 1.062 7 V CA 0.972 63.270 62.300 -0.004 0.000 1.081 7 V CB -0.106 31.698 31.823 -0.032 0.000 0.751 7 V HN 0.939 nan 8.190 nan 0.000 0.484 8 E N -0.232 120.035 120.200 0.112 0.000 2.401 8 E HA 0.354 4.704 4.350 -0.000 0.000 0.280 8 E C -1.137 175.631 176.600 0.280 0.000 1.039 8 E CA -0.904 55.597 56.400 0.169 0.000 0.814 8 E CB 1.862 31.630 29.700 0.112 0.000 1.275 8 E HN 0.122 nan 8.360 nan 0.000 0.448 9 K N 2.122 122.682 120.400 0.266 0.000 2.379 9 K HA 0.223 4.543 4.320 -0.000 0.000 0.284 9 K C 0.632 177.270 176.600 0.064 0.000 1.044 9 K CA -0.052 56.306 56.287 0.117 0.000 0.974 9 K CB 0.384 32.916 32.500 0.053 0.000 0.962 9 K HN 0.659 nan 8.250 nan 0.000 0.474 10 I N 0.333 120.921 120.570 0.030 0.000 4.227 10 I HA 0.430 4.600 4.170 -0.000 0.000 0.334 10 I C 0.496 176.625 176.117 0.019 0.000 1.341 10 I CA -0.678 60.659 61.300 0.061 0.000 1.123 10 I CB 1.065 39.147 38.000 0.137 0.000 1.097 10 I HN 0.533 nan 8.210 nan 0.000 0.399 11 G N 0.917 109.705 108.800 -0.021 0.000 2.742 11 G HA2 0.632 4.592 3.960 -0.000 0.000 0.296 11 G HA3 0.632 4.592 3.960 -0.000 0.000 0.296 11 G C -1.975 172.916 174.900 -0.014 0.000 1.436 11 G CA -0.283 44.831 45.100 0.025 0.000 0.928 11 G HN 0.169 nan 8.290 nan 0.000 0.520 12 E N -0.678 119.524 120.200 0.003 0.000 2.392 12 E HA 0.686 5.036 4.350 -0.000 0.000 0.279 12 E C -0.226 176.229 176.600 -0.243 0.000 0.964 12 E CA -0.368 55.914 56.400 -0.197 0.000 0.777 12 E CB 2.635 32.241 29.700 -0.156 0.000 1.249 12 E HN 1.293 nan 8.360 nan 0.000 0.449 13 G N -0.108 108.340 108.800 -0.586 0.000 2.321 13 G HA2 0.054 4.014 3.960 -0.000 0.000 0.296 13 G HA3 0.054 4.014 3.960 -0.000 0.000 0.296 13 G C 0.314 174.940 174.900 -0.456 0.000 1.287 13 G CA 0.065 44.935 45.100 -0.383 0.000 0.846 13 G HN 0.389 nan 8.290 nan 0.000 0.508 14 T N 0.266 114.725 114.554 -0.157 0.000 2.737 14 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 14 T C 2.052 176.695 174.700 -0.094 0.000 1.040 14 T CA 2.858 64.907 62.100 -0.084 0.000 1.142 14 T CB -0.588 68.292 68.868 0.019 0.000 0.861 14 T HN 0.615 nan 8.240 nan 0.000 0.456 15 Y N 1.219 121.504 120.300 -0.025 0.000 2.293 15 Y HA 0.342 4.892 4.550 -0.000 0.000 0.291 15 Y C 1.387 177.269 175.900 -0.030 0.000 1.137 15 Y CA 0.190 58.276 58.100 -0.024 0.000 1.202 15 Y CB -0.621 37.825 38.460 -0.024 0.000 0.990 15 Y HN 0.322 nan 8.280 nan 0.000 0.537 16 G N -0.312 108.091 108.800 -0.662 0.000 2.233 16 G HA2 0.208 4.168 3.960 -0.000 0.000 0.162 16 G HA3 0.208 4.168 3.960 -0.000 0.000 0.162 16 G C -1.667 172.862 174.900 -0.619 0.000 1.327 16 G CA -0.430 44.422 45.100 -0.413 0.000 1.187 16 G HN 0.307 nan 8.290 nan 0.000 0.479 17 V N -0.155 119.610 119.914 -0.249 0.000 2.971 17 V HA 0.709 4.829 4.120 -0.000 0.000 0.309 17 V C -0.380 175.633 176.094 -0.135 0.000 1.130 17 V CA -0.698 61.446 62.300 -0.261 0.000 0.964 17 V CB 1.883 33.497 31.823 -0.348 0.000 1.029 17 V HN 0.984 nan 8.190 nan 0.000 0.427 18 V N 3.665 123.471 119.914 -0.181 0.000 2.448 18 V HA 0.554 4.674 4.120 -0.000 0.000 0.295 18 V C -1.239 174.688 176.094 -0.279 0.000 1.025 18 V CA -0.706 61.535 62.300 -0.098 0.000 0.859 18 V CB 1.566 33.410 31.823 0.034 0.000 0.988 18 V HN 0.762 nan 8.190 nan 0.000 0.431 19 Y N 2.245 122.607 120.300 0.102 0.000 2.409 19 Y HA 0.474 5.024 4.550 -0.000 0.000 0.339 19 Y C 0.399 176.335 175.900 0.060 0.000 1.033 19 Y CA -0.826 57.316 58.100 0.070 0.000 1.094 19 Y CB 1.694 40.179 38.460 0.043 0.000 1.210 19 Y HN 0.507 nan 8.280 nan 0.000 0.456 20 K N 2.160 122.687 120.400 0.211 0.000 2.368 20 K HA 0.640 4.960 4.320 -0.000 0.000 0.282 20 K C -0.923 175.669 176.600 -0.013 0.000 1.035 20 K CA -0.002 56.300 56.287 0.026 0.000 0.973 20 K CB 0.267 32.712 32.500 -0.092 0.000 0.957 20 K HN 0.816 nan 8.250 nan 0.000 0.474 21 A N 4.286 127.045 122.820 -0.101 0.000 2.566 21 A HA 0.574 4.894 4.320 -0.000 0.000 0.292 21 A C -1.371 176.177 177.584 -0.059 0.000 1.112 21 A CA -0.894 51.096 52.037 -0.078 0.000 0.707 21 A CB 1.556 20.482 19.000 -0.124 0.000 1.302 21 A HN 0.806 nan 8.150 nan 0.000 0.409 22 R N 1.104 121.631 120.500 0.046 0.000 2.534 22 R HA 0.294 4.634 4.340 -0.000 0.000 0.301 22 R C -0.897 175.538 176.300 0.226 0.000 0.961 22 R CA -0.708 55.440 56.100 0.080 0.000 0.871 22 R CB 1.105 31.415 30.300 0.017 0.000 1.170 22 R HN 0.832 nan 8.270 nan 0.000 0.446 23 N N 3.227 122.067 118.700 0.232 0.000 2.431 23 N HA -0.021 4.719 4.740 -0.000 0.000 0.265 23 N C 0.007 175.515 175.510 -0.002 0.000 1.184 23 N CA 0.467 53.573 53.050 0.093 0.000 0.943 23 N CB 1.015 39.538 38.487 0.060 0.000 1.080 23 N HN 0.588 nan 8.380 nan 0.000 0.477 24 K N 3.287 123.654 120.400 -0.054 0.000 2.365 24 K HA 0.008 4.328 4.320 -0.000 0.000 0.199 24 K C 1.368 177.936 176.600 -0.053 0.000 1.045 24 K CA 0.832 57.092 56.287 -0.046 0.000 0.962 24 K CB 0.395 32.861 32.500 -0.057 0.000 0.759 24 K HN 0.523 nan 8.250 nan 0.000 0.469 25 L N 0.009 121.187 121.223 -0.076 0.000 2.298 25 L HA -0.019 4.321 4.340 -0.000 0.000 0.209 25 L C 2.285 179.129 176.870 -0.043 0.000 1.084 25 L CA 1.050 55.851 54.840 -0.064 0.000 0.816 25 L CB -0.106 41.901 42.059 -0.087 0.000 0.967 25 L HN 0.260 nan 8.230 nan 0.000 0.460 26 T N -5.092 109.440 114.554 -0.036 0.000 2.990 26 T HA 0.267 4.617 4.350 -0.000 0.000 0.249 26 T C 1.508 176.207 174.700 -0.001 0.000 1.039 26 T CA 0.596 62.686 62.100 -0.016 0.000 1.036 26 T CB 0.941 69.804 68.868 -0.010 0.000 0.994 26 T HN 0.348 nan 8.240 nan 0.000 0.489 27 G N 1.566 110.368 108.800 0.003 0.000 2.199 27 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 27 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 27 G C -0.099 174.816 174.900 0.025 0.000 0.982 27 G CA 0.253 45.360 45.100 0.011 0.000 0.632 27 G HN 0.851 nan 8.290 nan 0.000 0.529 28 E N 0.767 120.991 120.200 0.040 0.000 2.480 28 E HA 0.324 4.674 4.350 -0.000 0.000 0.258 28 E C 0.533 177.167 176.600 0.057 0.000 0.984 28 E CA -0.181 56.252 56.400 0.056 0.000 0.930 28 E CB 0.477 30.222 29.700 0.075 0.000 0.936 28 E HN 0.197 nan 8.360 nan 0.000 0.466 29 V N 4.919 124.846 119.914 0.023 0.000 2.607 29 V HA 0.346 4.466 4.120 -0.000 0.000 0.289 29 V C 0.194 176.283 176.094 -0.010 0.000 1.053 29 V CA -0.350 61.916 62.300 -0.057 0.000 0.996 29 V CB 1.529 33.262 31.823 -0.150 0.000 0.995 29 V HN 0.510 nan 8.190 nan 0.000 0.476 30 V N 2.326 122.198 119.914 -0.070 0.000 3.120 30 V HA 0.769 4.889 4.120 -0.000 0.000 0.303 30 V C -0.425 175.708 176.094 0.065 0.000 1.238 30 V CA -0.546 61.773 62.300 0.032 0.000 1.008 30 V CB 2.489 34.289 31.823 -0.037 0.000 1.064 30 V HN 1.021 nan 8.190 nan 0.000 0.434 31 A N 4.360 127.301 122.820 0.202 0.000 2.249 31 A HA 0.753 5.073 4.320 -0.000 0.000 0.314 31 A C -0.844 176.832 177.584 0.154 0.000 1.290 31 A CA -0.308 51.866 52.037 0.228 0.000 0.893 31 A CB 0.420 19.577 19.000 0.262 0.000 1.165 31 A HN 0.749 nan 8.150 nan 0.000 0.530 32 L N 3.048 124.332 121.223 0.100 0.000 2.264 32 L HA 0.346 4.686 4.340 -0.000 0.000 0.287 32 L C 0.167 177.182 176.870 0.242 0.000 1.039 32 L CA -0.422 54.475 54.840 0.094 0.000 0.829 32 L CB 1.123 43.185 42.059 0.004 0.000 1.211 32 L HN 0.802 nan 8.230 nan 0.000 0.427 33 K N 5.112 125.686 120.400 0.289 0.000 2.248 33 K HA 0.215 4.535 4.320 -0.000 0.000 0.281 33 K C -0.463 176.295 176.600 0.263 0.000 1.054 33 K CA -0.514 55.933 56.287 0.268 0.000 0.903 33 K CB 0.927 33.594 32.500 0.279 0.000 1.077 33 K HN 0.341 nan 8.250 nan 0.000 0.474 34 K N 6.147 126.668 120.400 0.202 0.000 2.263 34 K HA 0.259 4.579 4.320 -0.000 0.000 0.272 34 K C -0.877 175.705 176.600 -0.029 0.000 1.033 34 K CA -0.494 55.797 56.287 0.007 0.000 0.884 34 K CB 0.614 33.183 32.500 0.115 0.000 1.107 34 K HN 0.604 nan 8.250 nan 0.000 0.460 35 I N 4.902 125.411 120.570 -0.101 0.000 2.315 35 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 35 I C 0.494 176.553 176.117 -0.098 0.000 1.006 35 I CA -0.848 60.424 61.300 -0.046 0.000 1.265 35 I CB 1.180 39.169 38.000 -0.017 0.000 1.387 35 I HN 0.402 nan 8.210 nan 0.000 0.475 36 R N 6.755 127.218 120.500 -0.062 0.000 2.296 36 R HA 0.249 4.589 4.340 -0.000 0.000 0.323 36 R C 0.278 176.561 176.300 -0.029 0.000 1.067 36 R CA -0.082 55.987 56.100 -0.051 0.000 0.946 36 R CB 0.742 31.019 30.300 -0.038 0.000 0.991 36 R HN 0.672 nan 8.270 nan 0.000 0.448 37 L N 1.973 123.183 121.223 -0.022 0.000 2.700 37 L HA 0.140 4.480 4.340 -0.000 0.000 0.234 37 L C 0.544 177.423 176.870 0.015 0.000 1.156 37 L CA 0.204 55.047 54.840 0.004 0.000 0.946 37 L CB 0.283 42.358 42.059 0.026 0.000 1.216 37 L HN 0.382 nan 8.230 nan 0.000 0.493 38 D N -1.304 119.101 120.400 0.008 0.000 2.433 38 D HA 0.051 4.691 4.640 -0.000 0.000 0.211 38 D C 1.653 177.957 176.300 0.007 0.000 1.114 38 D CA 0.402 54.408 54.000 0.011 0.000 0.837 38 D CB 0.798 41.604 40.800 0.011 0.000 0.984 38 D HN 0.050 nan 8.370 nan 0.000 0.505 39 T N 0.131 114.686 114.554 0.002 0.000 3.085 39 T HA 0.018 4.368 4.350 -0.000 0.000 0.263 39 T C 1.385 176.086 174.700 0.002 0.000 1.127 39 T CA 0.882 62.982 62.100 -0.001 0.000 1.103 39 T CB 0.501 69.365 68.868 -0.007 0.000 0.921 39 T HN 0.231 nan 8.240 nan 0.000 0.510 40 E N -0.243 119.960 120.200 0.005 0.000 2.550 40 E HA 0.069 4.419 4.350 -0.000 0.000 0.206 40 E C 0.444 177.049 176.600 0.008 0.000 0.845 40 E CA 0.591 56.994 56.400 0.006 0.000 1.461 40 E CB 0.904 30.608 29.700 0.007 0.000 1.452 40 E HN 0.415 nan 8.360 nan 0.000 0.780 41 T N -0.160 114.401 114.554 0.011 0.000 4.221 41 T HA -0.193 4.157 4.350 -0.000 0.000 0.343 41 T C 0.160 174.869 174.700 0.015 0.000 0.755 41 T CA 1.220 63.329 62.100 0.014 0.000 1.949 41 T CB -1.950 66.925 68.868 0.011 0.000 1.874 41 T HN 0.143 nan 8.240 nan 0.000 0.890 42 E N 0.449 120.659 120.200 0.016 0.000 2.624 42 E HA 0.532 4.882 4.350 -0.000 0.000 0.210 42 E C 1.297 177.909 176.600 0.021 0.000 0.997 42 E CA 1.077 57.487 56.400 0.016 0.000 0.999 42 E CB 0.498 30.206 29.700 0.013 0.000 1.040 42 E HN 1.423 nan 8.360 nan 0.000 0.469 43 G N -0.474 108.343 108.800 0.029 0.000 2.632 43 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.224 43 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.224 43 G C -0.466 174.457 174.900 0.038 0.000 1.341 43 G CA -0.493 44.632 45.100 0.042 0.000 0.880 43 G HN 0.175 nan 8.290 nan 0.000 0.566 44 V N 3.068 123.005 119.914 0.039 0.000 2.529 44 V HA 0.312 4.432 4.120 -0.000 0.000 0.292 44 V C -1.146 174.948 176.094 -0.001 0.000 1.028 44 V CA -0.066 62.232 62.300 -0.003 0.000 1.074 44 V CB 0.755 32.552 31.823 -0.043 0.000 0.958 44 V HN 0.654 nan 8.190 nan 0.000 0.481 45 P HA 0.110 nan 4.420 nan 0.000 0.267 45 P C 0.843 178.149 177.300 0.011 0.000 1.200 45 P CA 0.141 63.247 63.100 0.011 0.000 0.772 45 P CB 0.541 32.252 31.700 0.019 0.000 0.855 46 S N 0.853 116.564 115.700 0.018 0.000 2.382 46 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 46 S C 1.829 176.443 174.600 0.023 0.000 1.027 46 S CA 1.960 60.171 58.200 0.018 0.000 0.991 46 S CB -1.064 62.149 63.200 0.021 0.000 0.823 46 S HN 0.743 nan 8.310 nan 0.000 0.469 47 T N 1.333 115.905 114.554 0.030 0.000 2.720 47 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 47 T C 1.946 176.664 174.700 0.032 0.000 1.037 47 T CA 1.192 63.312 62.100 0.033 0.000 1.144 47 T CB -0.628 68.264 68.868 0.039 0.000 0.864 47 T HN 0.367 nan 8.240 nan 0.000 0.444 48 A N 2.008 124.842 122.820 0.024 0.000 1.873 48 A HA 0.092 4.412 4.320 -0.000 0.000 0.215 48 A C 2.441 180.026 177.584 0.001 0.000 1.186 48 A CA 1.260 53.306 52.037 0.014 0.000 0.616 48 A CB -0.734 18.259 19.000 -0.011 0.000 0.823 48 A HN 0.459 nan 8.150 nan 0.000 0.442 49 I N -0.170 120.397 120.570 -0.005 0.000 2.194 49 I HA -0.270 3.900 4.170 -0.000 0.000 0.246 49 I C 2.607 178.728 176.117 0.007 0.000 1.093 49 I CA 1.771 63.068 61.300 -0.005 0.000 1.355 49 I CB -1.171 36.830 38.000 0.001 0.000 1.046 49 I HN 0.384 nan 8.210 nan 0.000 0.413 50 R N 0.121 120.633 120.500 0.020 0.000 2.075 50 R HA -0.128 4.212 4.340 -0.000 0.000 0.226 50 R C 2.226 178.552 176.300 0.043 0.000 1.114 50 R CA 1.023 57.142 56.100 0.031 0.000 0.972 50 R CB -0.212 30.111 30.300 0.038 0.000 0.869 50 R HN 0.422 nan 8.270 nan 0.000 0.437 51 E N 1.158 121.391 120.200 0.056 0.000 2.051 51 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 51 E C 1.884 178.500 176.600 0.027 0.000 0.991 51 E CA 1.200 57.651 56.400 0.084 0.000 0.799 51 E CB -0.008 29.765 29.700 0.121 0.000 0.748 51 E HN 0.242 nan 8.360 nan 0.000 0.449 52 I N 1.094 121.669 120.570 0.008 0.000 2.113 52 I HA -0.278 3.892 4.170 -0.000 0.000 0.238 52 I C 2.763 178.853 176.117 -0.045 0.000 1.070 52 I CA 1.448 62.726 61.300 -0.036 0.000 1.332 52 I CB -0.437 37.537 38.000 -0.043 0.000 1.044 52 I HN 0.231 nan 8.210 nan 0.000 0.402 53 S N 1.166 116.852 115.700 -0.024 0.000 2.382 53 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 53 S C 1.953 176.538 174.600 -0.024 0.000 1.027 53 S CA 1.020 59.207 58.200 -0.020 0.000 0.991 53 S CB -0.798 62.398 63.200 -0.007 0.000 0.823 53 S HN 0.397 nan 8.310 nan 0.000 0.469 54 L N -0.282 120.927 121.223 -0.023 0.000 2.209 54 L HA 0.139 4.479 4.340 -0.000 0.000 0.207 54 L C 2.390 179.194 176.870 -0.110 0.000 1.094 54 L CA 0.372 55.195 54.840 -0.028 0.000 0.790 54 L CB -0.391 41.684 42.059 0.028 0.000 0.932 54 L HN 0.276 nan 8.230 nan 0.000 0.447 55 L N 0.567 121.688 121.223 -0.171 0.000 2.217 55 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 55 L C 2.463 179.236 176.870 -0.162 0.000 1.107 55 L CA 1.605 56.283 54.840 -0.270 0.000 0.783 55 L CB -0.580 41.330 42.059 -0.247 0.000 0.919 55 L HN 0.299 nan 8.230 nan 0.000 0.442 56 K N -1.260 119.075 120.400 -0.108 0.000 2.432 56 K HA -0.057 4.263 4.320 -0.000 0.000 0.196 56 K C 1.294 177.873 176.600 -0.035 0.000 1.038 56 K CA 0.820 57.061 56.287 -0.076 0.000 0.986 56 K CB -0.141 32.320 32.500 -0.065 0.000 0.782 56 K HN 0.366 nan 8.250 nan 0.000 0.485 57 E N 1.125 121.312 120.200 -0.022 0.000 2.299 57 E HA 0.064 4.414 4.350 -0.000 0.000 0.193 57 E C 0.178 176.809 176.600 0.051 0.000 0.998 57 E CA 0.220 56.637 56.400 0.029 0.000 0.851 57 E CB 0.153 29.880 29.700 0.045 0.000 0.795 57 E HN 0.257 nan 8.360 nan 0.000 0.492 58 L N 2.518 123.742 121.223 0.002 0.000 2.407 58 L HA 0.255 4.595 4.340 -0.000 0.000 0.261 58 L C -0.315 176.552 176.870 -0.005 0.000 1.108 58 L CA -0.581 54.292 54.840 0.055 0.000 0.995 58 L CB -0.039 41.995 42.059 -0.042 0.000 1.349 58 L HN -0.069 nan 8.230 nan 0.000 0.423 59 N N 2.409 121.115 118.700 0.010 0.000 2.457 59 N HA 0.291 5.031 4.740 -0.000 0.000 0.250 59 N C -1.034 174.287 175.510 -0.314 0.000 0.982 59 N CA -0.184 52.802 53.050 -0.107 0.000 0.941 59 N CB 0.587 39.039 38.487 -0.058 0.000 1.120 59 N HN 0.400 nan 8.380 nan 0.000 0.505 60 H N 3.148 121.943 119.070 -0.460 0.000 3.079 60 H HA 0.271 4.827 4.556 -0.000 0.000 0.356 60 H C -2.304 172.820 175.328 -0.339 0.000 1.221 60 H CA -1.419 54.249 56.048 -0.634 0.000 1.185 60 H CB 2.282 31.421 29.762 -1.038 0.000 1.882 60 H HN 0.349 nan 8.280 nan 0.000 0.543 61 P HA -0.061 nan 4.420 nan 0.000 0.219 61 P C 0.037 177.243 177.300 -0.157 0.000 1.146 61 P CA 1.397 64.279 63.100 -0.363 0.000 0.808 61 P CB 0.266 31.714 31.700 -0.420 0.000 0.779 62 N N -1.324 117.401 118.700 0.043 0.000 2.238 62 N HA 0.213 4.953 4.740 -0.000 0.000 0.222 62 N C -0.195 175.352 175.510 0.062 0.000 1.133 62 N CA -0.066 53.027 53.050 0.072 0.000 0.854 62 N CB 0.263 38.803 38.487 0.089 0.000 1.041 62 N HN 0.123 nan 8.380 nan 0.000 0.510 63 I N 0.957 121.565 120.570 0.063 0.000 2.436 63 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 63 I C -0.183 175.955 176.117 0.035 0.000 1.010 63 I CA -1.175 60.166 61.300 0.068 0.000 1.098 63 I CB 2.169 40.200 38.000 0.053 0.000 1.266 63 I HN -0.234 nan 8.210 nan 0.000 0.434 64 V N 6.011 125.966 119.914 0.068 0.000 2.540 64 V HA -0.048 4.072 4.120 -0.000 0.000 0.297 64 V C 0.575 176.753 176.094 0.139 0.000 1.024 64 V CA 0.069 62.410 62.300 0.068 0.000 1.105 64 V CB 0.251 32.096 31.823 0.038 0.000 0.938 64 V HN 0.658 nan 8.190 nan 0.000 0.482 65 K N 4.228 124.691 120.400 0.105 0.000 2.276 65 K HA 0.349 4.669 4.320 -0.000 0.000 0.283 65 K C -0.524 176.108 176.600 0.053 0.000 1.044 65 K CA -0.721 55.595 56.287 0.048 0.000 0.944 65 K CB 0.801 33.297 32.500 -0.007 0.000 1.012 65 K HN 0.544 nan 8.250 nan 0.000 0.472 66 L N 6.335 127.481 121.223 -0.128 0.000 2.315 66 L HA 0.155 4.495 4.340 -0.000 0.000 0.283 66 L C 0.072 176.777 176.870 -0.275 0.000 1.089 66 L CA 0.484 55.038 54.840 -0.477 0.000 0.833 66 L CB 0.574 42.333 42.059 -0.500 0.000 1.170 66 L HN 0.839 nan 8.230 nan 0.000 0.442 67 L N 3.066 124.137 121.223 -0.253 0.000 2.408 67 L HA 0.372 4.712 4.340 -0.000 0.000 0.215 67 L C -0.113 176.705 176.870 -0.086 0.000 1.081 67 L CA 0.202 54.977 54.840 -0.109 0.000 0.840 67 L CB 0.087 42.124 42.059 -0.036 0.000 1.002 67 L HN 0.659 nan 8.230 nan 0.000 0.468 68 D N -1.908 118.416 120.400 -0.127 0.000 2.728 68 D HA 0.328 4.968 4.640 -0.000 0.000 0.249 68 D C -1.575 174.688 176.300 -0.062 0.000 1.225 68 D CA -0.153 53.817 54.000 -0.050 0.000 0.748 68 D CB 2.340 43.164 40.800 0.039 0.000 1.326 68 D HN -0.349 nan 8.370 nan 0.000 0.426 69 V N 2.562 122.472 119.914 -0.007 0.000 2.577 69 V HA 0.577 4.697 4.120 -0.000 0.000 0.303 69 V C -0.240 175.911 176.094 0.095 0.000 1.042 69 V CA -0.547 61.765 62.300 0.021 0.000 0.872 69 V CB 1.630 33.446 31.823 -0.011 0.000 0.998 69 V HN 0.451 nan 8.190 nan 0.000 0.423 70 I N 4.151 124.821 120.570 0.167 0.000 2.410 70 I HA 0.418 4.588 4.170 -0.000 0.000 0.286 70 I C -0.308 175.985 176.117 0.293 0.000 1.009 70 I CA -0.206 61.228 61.300 0.223 0.000 1.111 70 I CB 1.253 39.403 38.000 0.249 0.000 1.262 70 I HN 0.668 nan 8.210 nan 0.000 0.443 71 H N 5.781 124.922 119.070 0.119 0.000 2.725 71 H HA 0.355 4.911 4.556 -0.000 0.000 0.283 71 H C 0.056 175.435 175.328 0.084 0.000 1.110 71 H CA -0.607 55.495 56.048 0.089 0.000 1.289 71 H CB 0.842 30.636 29.762 0.053 0.000 1.400 71 H HN 0.738 nan 8.280 nan 0.000 0.493 72 T N -0.195 114.500 114.554 0.234 0.000 2.914 72 T HA 0.032 4.382 4.350 -0.000 0.000 0.313 72 T C 1.279 175.983 174.700 0.006 0.000 1.137 72 T CA -0.480 61.678 62.100 0.096 0.000 0.946 72 T CB 1.090 70.046 68.868 0.146 0.000 1.558 72 T HN 0.685 nan 8.240 nan 0.000 0.565 73 E N 0.217 120.420 120.200 0.005 0.000 2.072 73 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 73 E C 1.255 177.874 176.600 0.031 0.000 0.982 73 E CA 0.944 57.333 56.400 -0.017 0.000 0.803 73 E CB -0.001 29.696 29.700 -0.005 0.000 0.755 73 E HN 0.584 nan 8.360 nan 0.000 0.453 74 N N -0.150 118.584 118.700 0.058 0.000 2.159 74 N HA 0.105 4.845 4.740 -0.000 0.000 0.217 74 N C -0.744 174.793 175.510 0.046 0.000 1.223 74 N CA 0.103 53.185 53.050 0.053 0.000 0.896 74 N CB 1.247 39.758 38.487 0.040 0.000 1.064 74 N HN -0.083 nan 8.380 nan 0.000 0.518 75 K N 0.728 121.167 120.400 0.065 0.000 2.422 75 K HA 0.479 4.799 4.320 -0.000 0.000 0.251 75 K C -1.489 175.098 176.600 -0.022 0.000 0.933 75 K CA -0.571 55.688 56.287 -0.047 0.000 0.798 75 K CB 2.614 35.076 32.500 -0.063 0.000 1.238 75 K HN -0.157 nan 8.250 nan 0.000 0.428 76 L N 3.337 124.440 121.223 -0.199 0.000 2.343 76 L HA 0.485 4.825 4.340 -0.000 0.000 0.278 76 L C -1.877 174.843 176.870 -0.251 0.000 0.996 76 L CA -0.343 54.417 54.840 -0.132 0.000 0.831 76 L CB 0.697 42.660 42.059 -0.160 0.000 1.232 76 L HN 0.550 nan 8.230 nan 0.000 0.413 77 Y N 5.065 125.410 120.300 0.076 0.000 2.377 77 Y HA 0.655 5.205 4.550 -0.000 0.000 0.339 77 Y C -0.356 175.570 175.900 0.043 0.000 1.011 77 Y CA -0.769 57.380 58.100 0.081 0.000 1.093 77 Y CB 1.696 40.215 38.460 0.097 0.000 1.201 77 Y HN 0.350 nan 8.280 nan 0.000 0.455 78 L N 3.882 125.225 121.223 0.200 0.000 2.329 78 L HA 0.657 4.997 4.340 -0.000 0.000 0.279 78 L C -0.955 175.934 176.870 0.033 0.000 1.014 78 L CA -1.242 53.622 54.840 0.041 0.000 0.814 78 L CB 1.677 43.763 42.059 0.046 0.000 1.257 78 L HN 0.306 nan 8.230 nan 0.000 0.424 79 V N 3.146 122.974 119.914 -0.142 0.000 2.347 79 V HA 0.431 4.551 4.120 -0.000 0.000 0.280 79 V C -0.412 175.566 176.094 -0.193 0.000 1.021 79 V CA -0.237 62.004 62.300 -0.098 0.000 0.847 79 V CB 1.158 32.951 31.823 -0.050 0.000 0.990 79 V HN 0.403 nan 8.190 nan 0.000 0.444 80 F N 2.316 122.262 119.950 -0.007 0.000 2.523 80 F HA 0.468 4.995 4.527 -0.000 0.000 0.329 80 F C 0.789 176.601 175.800 0.021 0.000 1.061 80 F CA -0.928 57.072 58.000 0.001 0.000 0.967 80 F CB 1.388 40.386 39.000 -0.003 0.000 1.218 80 F HN 0.632 nan 8.300 nan 0.000 0.480 81 E N 1.494 121.825 120.200 0.219 0.000 2.436 81 E HA 0.022 4.372 4.350 -0.000 0.000 0.262 81 E C -1.339 175.359 176.600 0.164 0.000 1.063 81 E CA -0.265 56.221 56.400 0.144 0.000 0.944 81 E CB 0.760 30.503 29.700 0.072 0.000 0.950 81 E HN 0.524 nan 8.360 nan 0.000 0.444 82 F N 3.208 123.148 119.950 -0.017 0.000 2.410 82 F HA 0.409 4.936 4.527 -0.000 0.000 0.349 82 F C -1.248 174.454 175.800 -0.163 0.000 1.117 82 F CA -0.809 57.156 58.000 -0.057 0.000 1.104 82 F CB 0.667 39.647 39.000 -0.034 0.000 1.122 82 F HN 0.405 nan 8.300 nan 0.000 0.483 83 L N 5.091 125.761 121.223 -0.922 0.000 2.298 83 L HA 0.373 4.713 4.340 -0.000 0.000 0.268 83 L C 0.915 177.044 176.870 -1.235 0.000 1.010 83 L CA -0.621 53.652 54.840 -0.945 0.000 0.812 83 L CB 1.108 42.861 42.059 -0.510 0.000 1.331 83 L HN 0.577 nan 8.230 nan 0.000 0.450 84 H N -0.533 118.238 119.070 -0.499 0.000 2.520 84 H HA 0.216 4.772 4.556 -0.000 0.000 0.279 84 H C -0.129 175.074 175.328 -0.208 0.000 0.990 84 H CA 0.348 56.204 56.048 -0.319 0.000 1.288 84 H CB 0.871 30.561 29.762 -0.120 0.000 1.446 84 H HN 0.459 nan 8.280 nan 0.000 0.538 85 Q N 0.950 120.679 119.800 -0.118 0.000 2.594 85 Q HA 0.211 4.551 4.340 -0.000 0.000 0.278 85 Q C -2.037 173.901 176.000 -0.103 0.000 0.961 85 Q CA -0.747 55.022 55.803 -0.057 0.000 0.844 85 Q CB 1.699 30.440 28.738 0.006 0.000 1.475 85 Q HN 0.218 nan 8.270 nan 0.000 0.389 86 D N 1.185 121.550 120.400 -0.058 0.000 2.326 86 D HA 0.268 4.908 4.640 -0.000 0.000 0.251 86 D C 0.408 176.707 176.300 -0.002 0.000 1.023 86 D CA -0.742 53.217 54.000 -0.070 0.000 0.966 86 D CB 0.925 41.684 40.800 -0.068 0.000 1.156 86 D HN 0.492 nan 8.370 nan 0.000 0.494 87 L N 0.766 121.975 121.223 -0.024 0.000 2.201 87 L HA -0.008 4.332 4.340 -0.000 0.000 0.212 87 L C 2.032 178.983 176.870 0.135 0.000 1.105 87 L CA 1.623 56.508 54.840 0.075 0.000 0.775 87 L CB -0.723 41.337 42.059 0.002 0.000 0.913 87 L HN 0.660 nan 8.230 nan 0.000 0.440 88 K N -0.351 120.086 120.400 0.061 0.000 2.002 88 K HA -0.269 4.051 4.320 -0.000 0.000 0.209 88 K C 2.261 178.908 176.600 0.079 0.000 1.048 88 K CA 1.682 58.008 56.287 0.066 0.000 0.930 88 K CB -0.078 32.441 32.500 0.032 0.000 0.714 88 K HN 0.101 nan 8.250 nan 0.000 0.438 89 K N 0.558 121.004 120.400 0.076 0.000 2.057 89 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 89 K C 1.916 178.581 176.600 0.108 0.000 1.049 89 K CA 1.423 57.755 56.287 0.074 0.000 0.931 89 K CB -0.670 31.870 32.500 0.066 0.000 0.714 89 K HN 0.192 nan 8.250 nan 0.000 0.440 90 F N 0.838 120.792 119.950 0.006 0.000 2.069 90 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 90 F C 1.950 177.765 175.800 0.026 0.000 1.113 90 F CA 1.907 59.917 58.000 0.018 0.000 1.214 90 F CB -0.351 38.681 39.000 0.054 0.000 0.978 90 F HN 0.004 nan 8.300 nan 0.000 0.474 91 M N -0.079 119.522 119.600 0.001 0.000 2.106 91 M HA -0.255 4.225 4.480 -0.000 0.000 0.259 91 M C 1.910 178.136 176.300 -0.124 0.000 1.068 91 M CA 2.311 57.554 55.300 -0.095 0.000 1.100 91 M CB -0.670 31.959 32.600 0.049 0.000 1.351 91 M HN 0.210 nan 8.290 nan 0.000 0.404 92 D N 0.068 120.433 120.400 -0.058 0.000 2.149 92 D HA -0.068 4.572 4.640 -0.000 0.000 0.201 92 D C 1.730 177.977 176.300 -0.088 0.000 0.972 92 D CA 1.408 55.380 54.000 -0.046 0.000 0.835 92 D CB 0.161 40.959 40.800 -0.003 0.000 0.966 92 D HN 0.291 nan 8.370 nan 0.000 0.476 93 A N -0.703 122.040 122.820 -0.128 0.000 2.167 93 A HA 0.079 4.399 4.320 -0.000 0.000 0.214 93 A C 1.959 179.405 177.584 -0.231 0.000 1.151 93 A CA 0.744 52.690 52.037 -0.151 0.000 0.735 93 A CB 0.019 18.940 19.000 -0.132 0.000 0.802 93 A HN 0.167 nan 8.150 nan 0.000 0.467 94 S N -0.527 114.979 115.700 -0.323 0.000 2.557 94 S HA 0.378 4.848 4.470 -0.000 0.000 0.223 94 S C 1.809 176.298 174.600 -0.186 0.000 0.969 94 S CA 0.332 58.332 58.200 -0.334 0.000 0.927 94 S CB 0.222 63.080 63.200 -0.569 0.000 0.806 94 S HN 0.697 nan 8.310 nan 0.000 0.489 95 A N 1.814 124.553 122.820 -0.134 0.000 1.883 95 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 95 A C 2.022 179.563 177.584 -0.071 0.000 1.186 95 A CA 1.373 53.358 52.037 -0.087 0.000 0.624 95 A CB -0.693 18.270 19.000 -0.062 0.000 0.822 95 A HN 0.470 nan 8.150 nan 0.000 0.444 96 L N 0.274 121.460 121.223 -0.062 0.000 2.012 96 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 96 L C 2.670 179.514 176.870 -0.043 0.000 1.073 96 L CA 3.111 57.925 54.840 -0.044 0.000 0.748 96 L CB -0.745 41.295 42.059 -0.032 0.000 0.891 96 L HN 0.582 nan 8.230 nan 0.000 0.431 97 T N -3.464 111.060 114.554 -0.050 0.000 3.044 97 T HA 0.463 4.813 4.350 -0.000 0.000 0.255 97 T C 1.023 175.694 174.700 -0.048 0.000 1.073 97 T CA 0.290 62.367 62.100 -0.037 0.000 1.125 97 T CB -0.539 68.318 68.868 -0.019 0.000 0.908 97 T HN 0.839 nan 8.240 nan 0.000 0.480 98 G N 1.325 110.080 108.800 -0.074 0.000 2.716 98 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 98 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 98 G C -0.608 174.248 174.900 -0.074 0.000 1.337 98 G CA -0.631 44.426 45.100 -0.073 0.000 0.829 98 G HN 0.657 nan 8.290 nan 0.000 0.599 99 I N 2.797 123.330 120.570 -0.062 0.000 2.471 99 I HA 0.203 4.373 4.170 -0.000 0.000 0.286 99 I C -1.500 174.629 176.117 0.020 0.000 1.079 99 I CA -1.612 59.685 61.300 -0.005 0.000 1.398 99 I CB 0.954 39.001 38.000 0.079 0.000 1.403 99 I HN 0.248 nan 8.210 nan 0.000 0.530 100 P HA 0.004 nan 4.420 nan 0.000 0.267 100 P C 0.674 177.983 177.300 0.016 0.000 1.200 100 P CA -0.117 62.991 63.100 0.013 0.000 0.772 100 P CB 0.786 32.493 31.700 0.012 0.000 0.855 101 L N 4.850 126.086 121.223 0.021 0.000 2.083 101 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 101 L C -0.775 176.110 176.870 0.026 0.000 1.083 101 L CA 2.047 56.917 54.840 0.050 0.000 0.752 101 L CB -1.307 40.782 42.059 0.050 0.000 0.899 101 L HN 0.467 nan 8.230 nan 0.000 0.433 102 P HA -0.188 nan 4.420 nan 0.000 0.217 102 P C 1.616 178.876 177.300 -0.066 0.000 1.150 102 P CA 1.044 64.112 63.100 -0.053 0.000 0.832 102 P CB 0.046 31.713 31.700 -0.055 0.000 0.787 103 L N -0.901 120.265 121.223 -0.094 0.000 2.109 103 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 103 L C 2.115 178.811 176.870 -0.291 0.000 1.086 103 L CA 1.535 56.227 54.840 -0.246 0.000 0.760 103 L CB -1.091 40.807 42.059 -0.268 0.000 0.910 103 L HN -0.138 nan 8.230 nan 0.000 0.437 104 I N -0.387 120.146 120.570 -0.062 0.000 2.179 104 I HA -0.339 3.831 4.170 -0.000 0.000 0.242 104 I C 2.551 178.792 176.117 0.206 0.000 1.088 104 I CA 1.644 63.014 61.300 0.118 0.000 1.357 104 I CB -0.394 37.746 38.000 0.233 0.000 1.051 104 I HN 0.310 nan 8.210 nan 0.000 0.409 105 K N 0.558 121.061 120.400 0.170 0.000 2.026 105 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 105 K C 2.377 179.146 176.600 0.281 0.000 1.048 105 K CA 1.900 58.306 56.287 0.198 0.000 0.929 105 K CB -0.146 32.289 32.500 -0.108 0.000 0.713 105 K HN 0.123 nan 8.250 nan 0.000 0.439 106 S N -0.574 115.210 115.700 0.141 0.000 2.368 106 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 106 S C 1.916 176.727 174.600 0.351 0.000 1.030 106 S CA 0.997 59.312 58.200 0.192 0.000 0.999 106 S CB -0.373 62.872 63.200 0.074 0.000 0.844 106 S HN 0.383 nan 8.310 nan 0.000 0.459 107 Y N 1.108 121.488 120.300 0.133 0.000 2.145 107 Y HA -0.007 4.543 4.550 -0.000 0.000 0.286 107 Y C 2.345 178.299 175.900 0.090 0.000 1.145 107 Y CA 0.702 58.855 58.100 0.087 0.000 1.148 107 Y CB -1.344 37.163 38.460 0.079 0.000 0.981 107 Y HN 0.309 nan 8.280 nan 0.000 0.507 108 L N -0.733 120.682 121.223 0.320 0.000 2.046 108 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 108 L C 2.252 179.208 176.870 0.144 0.000 1.077 108 L CA 1.497 56.456 54.840 0.200 0.000 0.747 108 L CB -1.183 40.952 42.059 0.125 0.000 0.896 108 L HN 0.120 nan 8.230 nan 0.000 0.432 109 F N 0.261 120.209 119.950 -0.003 0.000 2.102 109 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 109 F C 2.488 178.147 175.800 -0.235 0.000 1.105 109 F CA 2.054 59.782 58.000 -0.453 0.000 1.239 109 F CB -0.382 38.415 39.000 -0.338 0.000 0.991 109 F HN 0.231 nan 8.300 nan 0.000 0.474 110 Q N 0.003 119.781 119.800 -0.037 0.000 2.124 110 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 110 Q C 2.352 178.267 176.000 -0.143 0.000 0.977 110 Q CA 1.817 57.559 55.803 -0.102 0.000 0.850 110 Q CB -0.318 28.435 28.738 0.025 0.000 0.901 110 Q HN 0.464 nan 8.270 nan 0.000 0.429 111 L N 0.223 121.381 121.223 -0.109 0.000 2.056 111 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 111 L C 2.273 179.043 176.870 -0.166 0.000 1.078 111 L CA 0.870 55.633 54.840 -0.129 0.000 0.749 111 L CB -0.343 41.659 42.059 -0.095 0.000 0.901 111 L HN 0.248 nan 8.230 nan 0.000 0.433 112 L N -0.816 120.292 121.223 -0.193 0.000 2.046 112 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 112 L C 2.705 179.420 176.870 -0.258 0.000 1.077 112 L CA 1.359 56.072 54.840 -0.210 0.000 0.747 112 L CB -0.464 41.447 42.059 -0.246 0.000 0.896 112 L HN 0.330 nan 8.230 nan 0.000 0.432 113 Q N -0.439 119.149 119.800 -0.352 0.000 2.096 113 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 113 Q C 2.276 178.091 176.000 -0.309 0.000 0.982 113 Q CA 1.579 57.207 55.803 -0.291 0.000 0.850 113 Q CB -0.414 28.162 28.738 -0.271 0.000 0.901 113 Q HN 0.617 nan 8.270 nan 0.000 0.422 114 G N 0.636 109.276 108.800 -0.266 0.000 2.402 114 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 114 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 114 G C 1.329 176.085 174.900 -0.240 0.000 1.162 114 G CA 0.493 45.401 45.100 -0.319 0.000 0.777 114 G HN 0.218 nan 8.290 nan 0.000 0.539 115 L N 1.255 122.342 121.223 -0.226 0.000 2.056 115 L HA 0.245 4.585 4.340 -0.000 0.000 0.207 115 L C 3.070 179.740 176.870 -0.333 0.000 1.078 115 L CA 1.879 56.536 54.840 -0.305 0.000 0.749 115 L CB -0.650 41.233 42.059 -0.293 0.000 0.901 115 L HN 0.228 nan 8.230 nan 0.000 0.433 116 A N -1.269 121.443 122.820 -0.179 0.000 1.933 116 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 116 A C 2.250 179.836 177.584 0.004 0.000 1.175 116 A CA 1.824 53.830 52.037 -0.051 0.000 0.628 116 A CB -1.058 17.922 19.000 -0.032 0.000 0.814 116 A HN 0.492 nan 8.150 nan 0.000 0.444 117 F N 0.075 119.889 119.950 -0.227 0.000 2.113 117 F HA -0.196 4.330 4.527 -0.000 0.000 0.297 117 F C 2.569 178.327 175.800 -0.070 0.000 1.103 117 F CA 1.523 59.403 58.000 -0.201 0.000 1.248 117 F CB -0.538 38.126 39.000 -0.560 0.000 0.999 117 F HN 0.310 nan 8.300 nan 0.000 0.475 118 C N -0.069 119.271 119.300 0.066 0.000 2.393 118 C HA -0.265 4.195 4.460 -0.000 0.000 0.276 118 C C 2.716 177.850 174.990 0.240 0.000 1.215 118 C CA 1.858 60.956 59.018 0.135 0.000 1.743 118 C CB -1.705 26.114 27.740 0.132 0.000 2.044 118 C HN 0.539 nan 8.230 nan 0.000 0.464 119 H N 0.225 119.408 119.070 0.188 0.000 2.389 119 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 119 H C 2.398 177.836 175.328 0.183 0.000 1.081 119 H CA 1.414 57.628 56.048 0.276 0.000 1.345 119 H CB -0.103 29.788 29.762 0.215 0.000 1.393 119 H HN 0.586 nan 8.280 nan 0.000 0.520 120 S N 0.326 116.147 115.700 0.203 0.000 2.603 120 S HA -0.110 4.360 4.470 -0.000 0.000 0.229 120 S C 0.644 175.169 174.600 -0.126 0.000 0.972 120 S CA 0.682 58.905 58.200 0.039 0.000 0.935 120 S CB -0.172 63.025 63.200 -0.005 0.000 0.769 120 S HN 0.453 nan 8.310 nan 0.000 0.536 121 H N 1.511 120.469 119.070 -0.187 0.000 2.467 121 H HA 0.386 4.942 4.556 -0.000 0.000 0.275 121 H C 0.499 175.716 175.328 -0.185 0.000 1.131 121 H CA -0.069 55.849 56.048 -0.217 0.000 0.989 121 H CB 0.139 29.742 29.762 -0.265 0.000 1.696 121 H HN 0.521 nan 8.280 nan 0.000 0.574 122 R N -1.641 118.737 120.500 -0.204 0.000 3.516 122 R HA -0.153 4.187 4.340 -0.000 0.000 0.271 122 R C -1.532 174.641 176.300 -0.212 0.000 1.098 122 R CA 0.662 56.314 56.100 -0.747 0.000 0.732 122 R CB -3.238 26.556 30.300 -0.844 0.000 1.152 122 R HN 0.110 nan 8.270 nan 0.000 0.455 123 V N 1.366 121.449 119.914 0.282 0.000 2.384 123 V HA 0.436 4.556 4.120 -0.000 0.000 0.287 123 V C 0.641 177.095 176.094 0.599 0.000 1.020 123 V CA -0.834 61.712 62.300 0.410 0.000 0.850 123 V CB 1.702 33.713 31.823 0.313 0.000 0.987 123 V HN 0.292 nan 8.190 nan 0.000 0.436 124 L N 4.309 125.823 121.223 0.485 0.000 2.292 124 L HA 0.427 4.767 4.340 -0.000 0.000 0.284 124 L C 1.409 178.397 176.870 0.196 0.000 1.065 124 L CA -0.519 54.504 54.840 0.306 0.000 0.806 124 L CB 1.060 43.161 42.059 0.070 0.000 1.175 124 L HN 0.763 nan 8.230 nan 0.000 0.431 125 H N 4.608 123.723 119.070 0.075 0.000 2.294 125 H HA 0.022 4.578 4.556 -0.000 0.000 0.306 125 H C 0.779 176.020 175.328 -0.145 0.000 1.065 125 H CA 1.539 57.495 56.048 -0.154 0.000 1.343 125 H CB 0.554 30.145 29.762 -0.285 0.000 1.396 125 H HN 0.615 nan 8.280 nan 0.000 0.506 126 R N -0.589 119.973 120.500 0.103 0.000 3.840 126 R HA -0.157 4.183 4.340 -0.000 0.000 0.464 126 R C -0.500 175.851 176.300 0.085 0.000 0.986 126 R CA 1.106 57.219 56.100 0.023 0.000 1.305 126 R CB -1.586 28.593 30.300 -0.203 0.000 1.950 126 R HN 0.347 nan 8.270 nan 0.000 0.526 127 D N 0.523 121.070 120.400 0.246 0.000 2.837 127 D HA 0.230 4.870 4.640 -0.000 0.000 0.340 127 D C -0.476 175.918 176.300 0.158 0.000 1.451 127 D CA -0.152 53.947 54.000 0.166 0.000 0.798 127 D CB 0.334 41.144 40.800 0.017 0.000 1.169 127 D HN 0.108 nan 8.370 nan 0.000 0.449 128 L N 2.182 123.438 121.223 0.055 0.000 2.385 128 L HA 0.240 4.580 4.340 -0.000 0.000 0.281 128 L C 0.401 177.138 176.870 -0.220 0.000 1.106 128 L CA 0.326 55.041 54.840 -0.208 0.000 0.856 128 L CB 0.044 41.977 42.059 -0.209 0.000 1.186 128 L HN 0.053 nan 8.230 nan 0.000 0.453 129 K N 2.590 122.798 120.400 -0.320 0.000 2.532 129 K HA 0.491 4.811 4.320 -0.000 0.000 0.265 129 K C -2.702 173.662 176.600 -0.393 0.000 0.948 129 K CA -1.742 54.197 56.287 -0.580 0.000 0.842 129 K CB 1.731 33.975 32.500 -0.426 0.000 1.392 129 K HN -0.151 nan 8.250 nan 0.000 0.436 130 P HA -0.298 nan 4.420 nan 0.000 0.218 130 P C 1.161 178.388 177.300 -0.122 0.000 1.154 130 P CA 1.466 64.462 63.100 -0.174 0.000 0.872 130 P CB 0.186 31.850 31.700 -0.060 0.000 0.790 131 Q N -1.176 118.558 119.800 -0.110 0.000 2.364 131 Q HA -0.107 4.233 4.340 -0.000 0.000 0.207 131 Q C 0.897 176.830 176.000 -0.112 0.000 0.970 131 Q CA 0.950 56.704 55.803 -0.082 0.000 0.888 131 Q CB -0.296 28.408 28.738 -0.056 0.000 0.951 131 Q HN 0.173 nan 8.270 nan 0.000 0.469 132 N N -0.276 118.339 118.700 -0.143 0.000 2.270 132 N HA 0.152 4.892 4.740 -0.000 0.000 0.198 132 N C -0.843 174.558 175.510 -0.182 0.000 1.117 132 N CA 0.256 53.216 53.050 -0.150 0.000 0.845 132 N CB 0.503 38.916 38.487 -0.123 0.000 0.980 132 N HN 0.176 nan 8.380 nan 0.000 0.486 133 L N 1.311 122.421 121.223 -0.188 0.000 2.287 133 L HA 0.469 4.809 4.340 -0.000 0.000 0.287 133 L C -0.345 176.400 176.870 -0.208 0.000 1.022 133 L CA -0.458 54.256 54.840 -0.209 0.000 0.814 133 L CB 1.524 43.453 42.059 -0.217 0.000 1.217 133 L HN -0.236 nan 8.230 nan 0.000 0.420 134 L N 5.262 126.350 121.223 -0.224 0.000 2.334 134 L HA 0.677 5.017 4.340 -0.000 0.000 0.276 134 L C -0.242 176.458 176.870 -0.283 0.000 1.014 134 L CA -0.767 53.932 54.840 -0.236 0.000 0.815 134 L CB 2.111 44.032 42.059 -0.231 0.000 1.268 134 L HN 0.579 nan 8.230 nan 0.000 0.428 135 I N -0.344 120.059 120.570 -0.279 0.000 2.828 135 I HA 0.640 4.810 4.170 -0.000 0.000 0.302 135 I C -1.123 174.882 176.117 -0.186 0.000 1.101 135 I CA -0.733 60.396 61.300 -0.286 0.000 1.031 135 I CB 2.283 40.056 38.000 -0.377 0.000 1.231 135 I HN 0.610 nan 8.210 nan 0.000 0.427 136 N N 0.718 119.356 118.700 -0.103 0.000 2.653 136 N HA 0.382 5.122 4.740 -0.000 0.000 0.294 136 N C 0.498 176.124 175.510 0.193 0.000 1.305 136 N CA -0.148 52.959 53.050 0.096 0.000 0.827 136 N CB 0.695 39.153 38.487 -0.049 0.000 1.415 136 N HN 0.732 nan 8.380 nan 0.000 0.546 137 T N -3.532 111.225 114.554 0.338 0.000 3.085 137 T HA 0.048 4.398 4.350 -0.000 0.000 0.263 137 T C 0.660 175.408 174.700 0.081 0.000 1.127 137 T CA 0.858 63.018 62.100 0.101 0.000 1.103 137 T CB -0.402 68.452 68.868 -0.024 0.000 0.921 137 T HN 0.620 nan 8.240 nan 0.000 0.510 138 E N 0.849 121.105 120.200 0.094 0.000 2.442 138 E HA 0.335 4.685 4.350 -0.000 0.000 0.195 138 E C 1.537 178.172 176.600 0.059 0.000 1.030 138 E CA 0.227 56.665 56.400 0.063 0.000 0.869 138 E CB 0.026 29.759 29.700 0.056 0.000 0.857 138 E HN 0.664 nan 8.360 nan 0.000 0.505 139 G N 0.854 109.699 108.800 0.075 0.000 2.184 139 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.206 139 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.206 139 G C 0.265 175.261 174.900 0.160 0.000 0.995 139 G CA -0.162 45.012 45.100 0.123 0.000 0.651 139 G HN 0.417 nan 8.290 nan 0.000 0.511 140 A N -0.079 122.773 122.820 0.055 0.000 2.340 140 A HA 0.819 5.139 4.320 -0.000 0.000 0.268 140 A C 0.040 177.546 177.584 -0.130 0.000 1.100 140 A CA 0.190 52.222 52.037 -0.008 0.000 0.803 140 A CB 0.849 19.823 19.000 -0.044 0.000 1.043 140 A HN 1.415 nan 8.150 nan 0.000 0.488 141 I N 0.627 121.079 120.570 -0.197 0.000 2.647 141 I HA 0.574 4.744 4.170 -0.000 0.000 0.295 141 I C -0.995 174.992 176.117 -0.217 0.000 1.078 141 I CA -0.647 60.439 61.300 -0.357 0.000 1.048 141 I CB 1.788 39.378 38.000 -0.684 0.000 1.239 141 I HN 0.707 nan 8.210 nan 0.000 0.421 142 K N 7.371 127.648 120.400 -0.204 0.000 2.464 142 K HA 0.509 4.829 4.320 -0.000 0.000 0.253 142 K C -1.449 175.081 176.600 -0.117 0.000 0.933 142 K CA -0.843 55.369 56.287 -0.125 0.000 0.801 142 K CB 2.561 35.004 32.500 -0.095 0.000 1.271 142 K HN 0.509 nan 8.250 nan 0.000 0.430 143 L N 2.045 123.232 121.223 -0.061 0.000 2.416 143 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 143 L C 0.240 177.175 176.870 0.108 0.000 1.161 143 L CA -0.012 54.791 54.840 -0.061 0.000 0.845 143 L CB 0.671 42.705 42.059 -0.041 0.000 1.119 143 L HN 0.794 nan 8.230 nan 0.000 0.464 144 A N 1.779 124.619 122.820 0.033 0.000 2.564 144 A HA 0.577 4.897 4.320 -0.000 0.000 0.288 144 A C -0.715 176.918 177.584 0.082 0.000 1.164 144 A CA -0.413 51.680 52.037 0.093 0.000 0.712 144 A CB 1.324 20.261 19.000 -0.105 0.000 1.303 144 A HN 0.716 nan 8.150 nan 0.000 0.418 145 D N -1.471 118.935 120.400 0.010 0.000 3.437 145 D HA -0.143 4.497 4.640 -0.000 0.000 0.243 145 D C -0.893 175.327 176.300 -0.134 0.000 1.104 145 D CA 0.629 54.576 54.000 -0.089 0.000 1.009 145 D CB -1.197 39.511 40.800 -0.152 0.000 0.937 145 D HN 0.429 nan 8.370 nan 0.000 0.417 146 F N 0.317 120.166 119.950 -0.169 0.000 2.713 146 F HA 0.364 4.891 4.527 -0.000 0.000 0.294 146 F C 2.223 177.912 175.800 -0.186 0.000 1.152 146 F CA 0.234 58.090 58.000 -0.240 0.000 1.385 146 F CB 0.464 39.408 39.000 -0.094 0.000 0.981 146 F HN 0.347 nan 8.300 nan 0.000 0.514 147 G N -0.277 108.479 108.800 -0.074 0.000 2.498 147 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.219 147 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.219 147 G C 1.332 176.198 174.900 -0.056 0.000 1.119 147 G CA 0.567 45.637 45.100 -0.050 0.000 0.766 147 G HN 0.434 nan 8.290 nan 0.000 0.552 148 L N 0.038 121.180 121.223 -0.135 0.000 2.906 148 L HA 0.411 4.751 4.340 -0.000 0.000 0.255 148 L C 1.329 178.113 176.870 -0.143 0.000 1.166 148 L CA -0.510 54.260 54.840 -0.117 0.000 0.977 148 L CB 0.432 42.416 42.059 -0.126 0.000 1.313 148 L HN 0.174 nan 8.230 nan 0.000 0.549 149 A N 1.091 123.832 122.820 -0.132 0.000 2.386 149 A HA 0.606 4.926 4.320 -0.000 0.000 0.248 149 A C 0.031 177.634 177.584 0.031 0.000 1.082 149 A CA 0.121 52.126 52.037 -0.054 0.000 0.789 149 A CB 0.394 19.478 19.000 0.139 0.000 1.025 149 A HN 0.246 nan 8.150 nan 0.000 0.490 150 R N 0.009 120.554 120.500 0.074 0.000 2.626 150 R HA 0.534 4.874 4.340 -0.000 0.000 0.274 150 R C -0.706 175.699 176.300 0.176 0.000 1.031 150 R CA -0.408 55.746 56.100 0.091 0.000 0.898 150 R CB 2.091 32.419 30.300 0.045 0.000 1.222 150 R HN 0.913 nan 8.270 nan 0.000 0.455 151 A N 2.375 125.275 122.820 0.132 0.000 2.388 151 A HA 0.429 4.749 4.320 -0.000 0.000 0.257 151 A C 0.111 177.799 177.584 0.174 0.000 1.095 151 A CA -0.208 51.895 52.037 0.111 0.000 0.791 151 A CB -0.225 18.787 19.000 0.021 0.000 1.029 151 A HN 0.684 nan 8.150 nan 0.000 0.489 152 F N 0.661 120.621 119.950 0.016 0.000 2.835 152 F HA 0.464 4.991 4.527 -0.000 0.000 0.342 152 F C 1.123 176.909 175.800 -0.023 0.000 1.202 152 F CA -0.408 57.589 58.000 -0.005 0.000 1.240 152 F CB -0.277 38.724 39.000 0.002 0.000 1.005 152 F HN 0.494 nan 8.300 nan 0.000 0.507 153 G N 0.778 109.454 108.800 -0.206 0.000 2.485 153 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.221 153 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.221 153 G C 0.371 175.237 174.900 -0.057 0.000 1.115 153 G CA 1.039 46.039 45.100 -0.167 0.000 0.751 153 G HN 0.282 nan 8.290 nan 0.000 0.567 154 V N 1.170 121.075 119.914 -0.015 0.000 2.555 154 V HA 0.361 4.481 4.120 -0.000 0.000 0.302 154 V C -2.129 173.969 176.094 0.005 0.000 1.038 154 V CA -1.789 60.502 62.300 -0.015 0.000 0.887 154 V CB 2.352 34.162 31.823 -0.022 0.000 0.991 154 V HN -0.043 nan 8.190 nan 0.000 0.434 155 P HA 0.032 nan 4.420 nan 0.000 0.264 155 P C -0.690 176.554 177.300 -0.092 0.000 1.183 155 P CA 0.187 63.163 63.100 -0.205 0.000 0.763 155 P CB 0.285 31.549 31.700 -0.727 0.000 0.807 156 V N 5.204 125.164 119.914 0.077 0.000 2.432 156 V HA 0.243 4.363 4.120 -0.000 0.000 0.275 156 V C 0.985 177.323 176.094 0.407 0.000 1.043 156 V CA -0.320 62.101 62.300 0.202 0.000 0.925 156 V CB 0.698 32.632 31.823 0.184 0.000 0.985 156 V HN 0.470 nan 8.190 nan 0.000 0.466 157 R N 2.200 122.933 120.500 0.388 0.000 2.528 157 R HA 0.465 4.805 4.340 -0.000 0.000 0.271 157 R C -0.013 176.535 176.300 0.412 0.000 1.056 157 R CA -0.503 55.850 56.100 0.421 0.000 1.117 157 R CB 0.713 31.183 30.300 0.284 0.000 1.085 157 R HN 0.662 nan 8.270 nan 0.000 0.530 158 T N 1.961 116.686 114.554 0.284 0.000 2.832 158 T HA 0.151 4.501 4.350 -0.000 0.000 0.296 158 T C -1.086 173.828 174.700 0.358 0.000 0.968 158 T CA 0.119 62.397 62.100 0.298 0.000 1.107 158 T CB 0.292 69.147 68.868 -0.021 0.000 0.916 158 T HN 0.261 nan 8.240 nan 0.000 0.517 159 Y N 1.693 122.149 120.300 0.259 0.000 2.391 159 Y HA 0.330 4.880 4.550 -0.000 0.000 0.341 159 Y C 1.326 177.311 175.900 0.141 0.000 0.965 159 Y CA -1.425 56.782 58.100 0.177 0.000 1.067 159 Y CB 1.442 40.008 38.460 0.176 0.000 1.199 159 Y HN 0.663 nan 8.280 nan 0.000 0.450 160 T N 3.153 117.671 114.554 -0.060 0.000 2.788 160 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 160 T C 1.324 175.721 174.700 -0.505 0.000 1.044 160 T CA 1.876 63.810 62.100 -0.276 0.000 1.139 160 T CB -0.168 68.520 68.868 -0.300 0.000 0.867 160 T HN 0.682 nan 8.240 nan 0.000 0.454 161 H N 0.882 119.422 119.070 -0.883 0.000 2.548 161 H HA 0.194 4.750 4.556 -0.000 0.000 0.268 161 H C 0.519 175.644 175.328 -0.339 0.000 0.975 161 H CA 0.665 56.337 56.048 -0.627 0.000 1.195 161 H CB 0.402 29.723 29.762 -0.734 0.000 1.397 161 H HN 0.481 nan 8.280 nan 0.000 0.572 162 E N 1.654 121.765 120.200 -0.147 0.000 3.406 162 E HA 0.250 4.600 4.350 -0.000 0.000 0.210 162 E C -0.778 175.881 176.600 0.099 0.000 1.167 162 E CA -0.297 56.149 56.400 0.076 0.000 1.132 162 E CB 1.072 30.928 29.700 0.261 0.000 1.309 162 E HN 0.043 nan 8.360 nan 0.000 0.424 163 V N -1.904 118.050 119.914 0.066 0.000 3.001 163 V HA 0.514 4.634 4.120 -0.000 0.000 0.314 163 V C 0.624 176.774 176.094 0.093 0.000 1.099 163 V CA -1.262 61.111 62.300 0.122 0.000 0.989 163 V CB 1.434 33.326 31.823 0.114 0.000 1.040 163 V HN 0.028 nan 8.190 nan 0.000 0.434 164 V N 0.678 120.673 119.914 0.135 0.000 3.061 164 V HA 0.107 4.227 4.120 -0.000 0.000 0.306 164 V C 1.214 177.382 176.094 0.124 0.000 1.118 164 V CA 0.754 63.139 62.300 0.141 0.000 1.231 164 V CB 0.305 32.258 31.823 0.217 0.000 0.956 164 V HN 1.165 nan 8.190 nan 0.000 0.499 165 T N 2.245 116.870 114.554 0.119 0.000 2.906 165 T HA 0.044 4.394 4.350 -0.000 0.000 0.320 165 T C 0.951 175.723 174.700 0.121 0.000 1.088 165 T CA -0.231 61.912 62.100 0.071 0.000 1.120 165 T CB 0.129 69.017 68.868 0.034 0.000 1.000 165 T HN 0.598 nan 8.240 nan 0.000 0.550 166 L N 4.404 125.652 121.223 0.041 0.000 2.013 166 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 166 L C 1.942 178.955 176.870 0.238 0.000 1.073 166 L CA 1.962 56.870 54.840 0.113 0.000 0.753 166 L CB -1.027 41.090 42.059 0.097 0.000 0.890 166 L HN 0.806 nan 8.230 nan 0.000 0.432 167 W N -1.149 120.092 121.300 -0.098 0.000 2.364 167 W HA -0.193 4.467 4.660 -0.000 0.000 0.281 167 W C 1.946 178.251 176.519 -0.357 0.000 1.219 167 W CA 0.817 57.969 57.345 -0.321 0.000 1.220 167 W CB -1.105 27.959 29.460 -0.659 0.000 1.127 167 W HN 0.275 nan 8.180 nan 0.000 0.556 168 Y N -1.037 119.517 120.300 0.423 0.000 2.555 168 Y HA 0.278 4.828 4.550 -0.000 0.000 0.259 168 Y C 1.153 177.318 175.900 0.442 0.000 1.179 168 Y CA -0.734 57.605 58.100 0.398 0.000 1.230 168 Y CB -0.449 38.174 38.460 0.272 0.000 1.146 168 Y HN -0.334 nan 8.280 nan 0.000 0.526 169 R N 1.754 122.497 120.500 0.406 0.000 2.340 169 R HA 0.559 4.899 4.340 -0.000 0.000 0.300 169 R C 0.152 176.452 176.300 0.000 0.000 1.069 169 R CA -0.226 56.012 56.100 0.231 0.000 0.984 169 R CB 0.486 30.865 30.300 0.131 0.000 1.003 169 R HN 0.241 nan 8.270 nan 0.000 0.459 170 A N 6.208 128.882 122.820 -0.243 0.000 2.386 170 A HA 0.230 4.550 4.320 -0.000 0.000 0.248 170 A C -1.577 175.604 177.584 -0.672 0.000 1.082 170 A CA -1.322 50.143 52.037 -0.953 0.000 0.789 170 A CB 0.194 18.899 19.000 -0.491 0.000 1.025 170 A HN 0.714 nan 8.150 nan 0.000 0.490 171 P HA -0.171 nan 4.420 nan 0.000 0.217 171 P C 0.664 177.999 177.300 0.060 0.000 1.150 171 P CA 1.493 64.431 63.100 -0.270 0.000 0.832 171 P CB 0.117 31.756 31.700 -0.101 0.000 0.787 172 E N 0.338 120.577 120.200 0.064 0.000 2.070 172 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 172 E C 2.201 178.817 176.600 0.027 0.000 1.004 172 E CA 1.218 57.742 56.400 0.205 0.000 0.805 172 E CB -1.176 28.581 29.700 0.096 0.000 0.744 172 E HN 0.317 nan 8.360 nan 0.000 0.451 173 I N 0.254 120.769 120.570 -0.091 0.000 2.252 173 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 173 I C 2.147 178.223 176.117 -0.067 0.000 1.102 173 I CA 0.894 62.113 61.300 -0.135 0.000 1.385 173 I CB -0.251 37.666 38.000 -0.138 0.000 1.064 173 I HN 0.069 nan 8.210 nan 0.000 0.414 174 L N 0.180 121.373 121.223 -0.051 0.000 2.131 174 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 174 L C 2.161 179.041 176.870 0.017 0.000 1.092 174 L CA 1.164 55.982 54.840 -0.036 0.000 0.759 174 L CB -0.308 41.705 42.059 -0.075 0.000 0.903 174 L HN 0.271 nan 8.230 nan 0.000 0.435 175 L N -0.497 120.767 121.223 0.069 0.000 2.591 175 L HA 0.169 4.509 4.340 -0.000 0.000 0.228 175 L C 1.203 178.102 176.870 0.048 0.000 1.133 175 L CA 0.429 55.338 54.840 0.116 0.000 0.880 175 L CB -0.243 41.916 42.059 0.165 0.000 1.033 175 L HN 0.466 nan 8.230 nan 0.000 0.450 176 G N 0.318 109.120 108.800 0.004 0.000 2.142 176 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.225 176 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.225 176 G C 0.470 175.335 174.900 -0.058 0.000 1.015 176 G CA -0.055 45.028 45.100 -0.029 0.000 0.716 176 G HN 0.458 nan 8.290 nan 0.000 0.508 177 C N -0.857 118.406 119.300 -0.061 0.000 2.746 177 C HA 0.553 5.013 4.460 -0.000 0.000 0.403 177 C C 2.026 176.926 174.990 -0.151 0.000 1.270 177 C CA 0.629 59.599 59.018 -0.081 0.000 1.978 177 C CB 0.977 28.693 27.740 -0.040 0.000 2.724 177 C HN 0.620 nan 8.230 nan 0.000 0.678 178 K N 0.455 120.728 120.400 -0.212 0.000 2.067 178 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 178 K C -0.176 176.182 176.600 -0.402 0.000 1.048 178 K CA 0.946 56.995 56.287 -0.396 0.000 0.954 178 K CB -0.028 32.080 32.500 -0.654 0.000 0.737 178 K HN 0.791 nan 8.250 nan 0.000 0.444 179 Y N -0.611 119.684 120.300 -0.008 0.000 2.468 179 Y HA 0.279 4.829 4.550 -0.000 0.000 0.342 179 Y C -0.446 175.436 175.900 -0.030 0.000 1.021 179 Y CA -1.466 56.651 58.100 0.029 0.000 1.079 179 Y CB 0.666 39.158 38.460 0.055 0.000 1.226 179 Y HN -0.080 nan 8.280 nan 0.000 0.460 180 Y N 1.016 121.419 120.300 0.173 0.000 2.379 180 Y HA 0.353 4.903 4.550 -0.000 0.000 0.337 180 Y C 0.888 176.774 175.900 -0.024 0.000 1.238 180 Y CA 0.490 58.624 58.100 0.057 0.000 1.405 180 Y CB 0.943 39.422 38.460 0.032 0.000 1.310 180 Y HN 0.632 nan 8.280 nan 0.000 0.569 181 S N -1.453 114.282 115.700 0.057 0.000 2.732 181 S HA 0.254 4.724 4.470 -0.000 0.000 0.293 181 S C 0.784 175.244 174.600 -0.233 0.000 1.159 181 S CA -0.182 57.931 58.200 -0.146 0.000 0.847 181 S CB 0.980 64.127 63.200 -0.088 0.000 1.169 181 S HN 0.717 nan 8.310 nan 0.000 0.501 182 T N -1.334 112.945 114.554 -0.458 0.000 2.897 182 T HA -0.054 4.296 4.350 -0.000 0.000 0.271 182 T C 1.903 176.492 174.700 -0.186 0.000 1.084 182 T CA 1.344 63.082 62.100 -0.603 0.000 1.123 182 T CB -1.009 67.344 68.868 -0.859 0.000 0.865 182 T HN 1.044 nan 8.240 nan 0.000 0.496 183 A N 1.746 124.522 122.820 -0.073 0.000 2.067 183 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 183 A C 2.673 180.339 177.584 0.137 0.000 1.158 183 A CA 1.446 53.510 52.037 0.046 0.000 0.661 183 A CB -0.979 18.033 19.000 0.020 0.000 0.801 183 A HN 0.781 nan 8.150 nan 0.000 0.452 184 V N -2.177 117.813 119.914 0.128 0.000 2.515 184 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 184 V C 1.658 177.919 176.094 0.279 0.000 1.058 184 V CA 2.302 64.725 62.300 0.205 0.000 1.064 184 V CB -0.753 31.220 31.823 0.251 0.000 0.675 184 V HN 0.369 nan 8.190 nan 0.000 0.461 185 D N 0.481 121.031 120.400 0.250 0.000 2.149 185 D HA 0.010 4.650 4.640 -0.000 0.000 0.201 185 D C 2.215 178.655 176.300 0.232 0.000 0.972 185 D CA 1.165 55.315 54.000 0.249 0.000 0.835 185 D CB -0.045 40.942 40.800 0.312 0.000 0.966 185 D HN 0.391 nan 8.370 nan 0.000 0.476 186 I N 0.501 121.224 120.570 0.254 0.000 2.286 186 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 186 I C 2.322 178.582 176.117 0.237 0.000 1.115 186 I CA 0.702 62.129 61.300 0.212 0.000 1.392 186 I CB -0.819 37.298 38.000 0.196 0.000 1.065 186 I HN 0.282 nan 8.210 nan 0.000 0.418 187 W N 1.970 123.338 121.300 0.113 0.000 2.355 187 W HA -0.210 4.450 4.660 -0.000 0.000 0.309 187 W C 2.510 179.135 176.519 0.177 0.000 1.206 187 W CA 1.677 59.099 57.345 0.128 0.000 1.284 187 W CB -0.261 29.263 29.460 0.107 0.000 1.145 187 W HN 0.078 nan 8.180 nan 0.000 0.502 188 S N 1.289 117.233 115.700 0.407 0.000 2.370 188 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 188 S C 1.723 176.423 174.600 0.167 0.000 1.033 188 S CA 1.525 59.924 58.200 0.333 0.000 1.011 188 S CB -0.699 62.660 63.200 0.266 0.000 0.852 188 S HN 0.098 nan 8.310 nan 0.000 0.457 189 L N 1.645 122.933 121.223 0.108 0.000 2.046 189 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 189 L C 2.545 179.473 176.870 0.096 0.000 1.077 189 L CA 1.710 56.590 54.840 0.068 0.000 0.747 189 L CB -1.585 40.502 42.059 0.046 0.000 0.896 189 L HN 0.380 nan 8.230 nan 0.000 0.432 190 G N -1.651 107.181 108.800 0.053 0.000 2.440 190 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 190 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 190 G C 1.721 176.596 174.900 -0.042 0.000 1.154 190 G CA 1.060 46.175 45.100 0.025 0.000 0.767 190 G HN 0.472 nan 8.290 nan 0.000 0.552 191 C N 0.309 119.546 119.300 -0.105 0.000 2.413 191 C HA 0.028 4.488 4.460 -0.000 0.000 0.277 191 C C 2.840 177.883 174.990 0.089 0.000 1.265 191 C CA 0.519 59.502 59.018 -0.058 0.000 1.752 191 C CB -0.927 26.892 27.740 0.132 0.000 1.998 191 C HN 0.473 nan 8.230 nan 0.000 0.489 192 I N -0.327 120.347 120.570 0.173 0.000 2.286 192 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 192 I C 2.442 178.672 176.117 0.188 0.000 1.104 192 I CA 1.155 62.557 61.300 0.171 0.000 1.397 192 I CB -0.588 37.455 38.000 0.073 0.000 1.072 192 I HN 0.226 nan 8.210 nan 0.000 0.417 193 F N 2.526 122.476 119.950 0.001 0.000 2.065 193 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 193 F C 2.485 178.245 175.800 -0.067 0.000 1.112 193 F CA 1.539 59.531 58.000 -0.014 0.000 1.212 193 F CB -0.883 38.086 39.000 -0.051 0.000 0.975 193 F HN 0.040 nan 8.300 nan 0.000 0.476 194 A N -0.303 122.379 122.820 -0.230 0.000 1.902 194 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 194 A C 2.290 179.718 177.584 -0.261 0.000 1.181 194 A CA 1.733 53.516 52.037 -0.424 0.000 0.623 194 A CB -1.030 17.699 19.000 -0.452 0.000 0.818 194 A HN 0.584 nan 8.150 nan 0.000 0.443 195 E N -0.767 119.359 120.200 -0.123 0.000 2.150 195 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 195 E C 2.023 178.611 176.600 -0.019 0.000 0.985 195 E CA 1.047 57.408 56.400 -0.065 0.000 0.814 195 E CB -0.170 29.563 29.700 0.054 0.000 0.752 195 E HN 0.657 nan 8.360 nan 0.000 0.466 196 M N -0.113 119.513 119.600 0.044 0.000 2.175 196 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 196 M C 2.233 178.545 176.300 0.021 0.000 1.063 196 M CA 0.906 56.258 55.300 0.087 0.000 1.119 196 M CB 0.118 32.842 32.600 0.207 0.000 1.377 196 M HN 0.087 nan 8.290 nan 0.000 0.415 197 V N 0.037 119.919 119.914 -0.053 0.000 2.379 197 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 197 V C 2.459 178.475 176.094 -0.131 0.000 1.044 197 V CA 2.240 64.474 62.300 -0.110 0.000 1.036 197 V CB -0.851 30.811 31.823 -0.268 0.000 0.664 197 V HN 0.626 nan 8.190 nan 0.000 0.453 198 T N -3.578 110.878 114.554 -0.163 0.000 3.037 198 T HA 0.104 4.454 4.350 -0.000 0.000 0.251 198 T C 1.158 175.784 174.700 -0.124 0.000 1.079 198 T CA 0.288 62.289 62.100 -0.165 0.000 1.067 198 T CB 0.063 68.798 68.868 -0.222 0.000 0.948 198 T HN 0.450 nan 8.240 nan 0.000 0.496 199 R N 0.458 120.899 120.500 -0.099 0.000 3.954 199 R HA -0.148 4.192 4.340 -0.000 0.000 0.422 199 R C -0.380 175.872 176.300 -0.081 0.000 1.091 199 R CA 1.226 57.282 56.100 -0.074 0.000 1.168 199 R CB -1.933 28.323 30.300 -0.072 0.000 1.752 199 R HN 0.712 nan 8.270 nan 0.000 0.547 200 R N -0.111 120.316 120.500 -0.121 0.000 2.750 200 R HA 0.797 5.137 4.340 -0.000 0.000 0.281 200 R C -0.294 175.888 176.300 -0.196 0.000 0.972 200 R CA -0.365 55.645 56.100 -0.149 0.000 0.912 200 R CB 1.442 31.634 30.300 -0.181 0.000 1.187 200 R HN 0.074 nan 8.270 nan 0.000 0.464 201 A N 2.744 125.424 122.820 -0.233 0.000 2.520 201 A HA 0.042 4.362 4.320 -0.000 0.000 0.235 201 A C 0.879 178.184 177.584 -0.466 0.000 1.065 201 A CA -0.417 51.418 52.037 -0.336 0.000 0.764 201 A CB 0.099 18.718 19.000 -0.634 0.000 1.002 201 A HN 0.921 nan 8.150 nan 0.000 0.502 202 L N 0.441 121.345 121.223 -0.532 0.000 2.044 202 L HA 0.076 4.416 4.340 -0.000 0.000 0.205 202 L C -0.116 176.205 176.870 -0.915 0.000 1.075 202 L CA 1.279 55.623 54.840 -0.827 0.000 0.747 202 L CB -0.081 41.312 42.059 -1.110 0.000 0.903 202 L HN 0.738 nan 8.230 nan 0.000 0.435 203 F N 0.304 120.029 119.950 -0.375 0.000 2.622 203 F HA 0.318 4.845 4.527 -0.000 0.000 0.338 203 F C -2.212 173.229 175.800 -0.598 0.000 1.334 203 F CA -2.759 55.035 58.000 -0.343 0.000 1.179 203 F CB 0.378 39.295 39.000 -0.139 0.000 1.471 203 F HN -0.075 nan 8.300 nan 0.000 0.576 204 P HA 0.195 nan 4.420 nan 0.000 0.232 204 P C 0.548 177.563 177.300 -0.475 0.000 1.814 204 P CA 0.230 62.444 63.100 -1.476 0.000 1.085 204 P CB 0.646 31.448 31.700 -1.497 0.000 1.901 205 G N 1.800 110.540 108.800 -0.102 0.000 2.539 205 G HA2 0.078 4.038 3.960 -0.000 0.000 0.258 205 G HA3 0.078 4.038 3.960 -0.000 0.000 0.258 205 G C 0.443 175.476 174.900 0.223 0.000 1.202 205 G CA -0.315 44.831 45.100 0.076 0.000 0.851 205 G HN 0.200 nan 8.290 nan 0.000 0.556 206 D N -1.011 119.450 120.400 0.102 0.000 2.327 206 D HA 0.092 4.732 4.640 -0.000 0.000 0.205 206 D C 1.353 177.677 176.300 0.041 0.000 0.989 206 D CA 1.115 55.171 54.000 0.092 0.000 0.873 206 D CB 0.556 41.386 40.800 0.050 0.000 0.955 206 D HN 0.468 nan 8.370 nan 0.000 0.515 207 S N -1.272 114.429 115.700 0.002 0.000 2.643 207 S HA 0.278 4.748 4.470 -0.000 0.000 0.270 207 S C 0.664 175.221 174.600 -0.073 0.000 1.166 207 S CA -0.789 57.389 58.200 -0.037 0.000 0.815 207 S CB 1.986 65.151 63.200 -0.059 0.000 1.139 207 S HN -0.169 nan 8.310 nan 0.000 0.472 208 E N -0.166 119.981 120.200 -0.089 0.000 2.085 208 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 208 E C 1.631 178.106 176.600 -0.208 0.000 0.994 208 E CA 1.454 57.786 56.400 -0.114 0.000 0.801 208 E CB -0.297 29.348 29.700 -0.092 0.000 0.743 208 E HN 0.543 nan 8.360 nan 0.000 0.453 209 I N 1.610 122.023 120.570 -0.262 0.000 2.353 209 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 209 I C 1.866 177.586 176.117 -0.662 0.000 1.119 209 I CA 1.476 62.477 61.300 -0.498 0.000 1.417 209 I CB -0.090 37.633 38.000 -0.462 0.000 1.078 209 I HN -0.058 nan 8.210 nan 0.000 0.421 210 D N -0.511 119.666 120.400 -0.372 0.000 2.144 210 D HA -0.267 4.373 4.640 -0.000 0.000 0.199 210 D C 2.136 178.322 176.300 -0.190 0.000 0.984 210 D CA 1.169 55.026 54.000 -0.238 0.000 0.834 210 D CB -0.055 40.686 40.800 -0.098 0.000 0.955 210 D HN 0.384 nan 8.370 nan 0.000 0.465 211 Q N -0.010 119.683 119.800 -0.178 0.000 2.050 211 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 211 Q C 2.207 178.049 176.000 -0.263 0.000 0.980 211 Q CA 1.266 56.987 55.803 -0.137 0.000 0.840 211 Q CB -0.466 28.235 28.738 -0.062 0.000 0.898 211 Q HN 0.401 nan 8.270 nan 0.000 0.424 212 L N -0.617 120.368 121.223 -0.398 0.000 2.012 212 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 212 L C 2.092 178.522 176.870 -0.732 0.000 1.073 212 L CA 1.083 55.515 54.840 -0.679 0.000 0.748 212 L CB -0.448 41.124 42.059 -0.812 0.000 0.891 212 L HN 0.285 nan 8.230 nan 0.000 0.431 213 F N 0.112 119.694 119.950 -0.613 0.000 2.259 213 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 213 F C 2.694 178.213 175.800 -0.469 0.000 1.088 213 F CA 0.869 58.609 58.000 -0.434 0.000 1.358 213 F CB -0.833 38.074 39.000 -0.155 0.000 1.040 213 F HN 0.045 nan 8.300 nan 0.000 0.505 214 R N 0.251 120.661 120.500 -0.150 0.000 2.096 214 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 214 R C 2.231 178.461 176.300 -0.116 0.000 1.127 214 R CA 1.453 57.479 56.100 -0.124 0.000 0.968 214 R CB -0.799 29.484 30.300 -0.027 0.000 0.861 214 R HN 0.308 nan 8.270 nan 0.000 0.440 215 I N 0.270 120.634 120.570 -0.343 0.000 2.202 215 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 215 I C 2.065 178.241 176.117 0.097 0.000 1.091 215 I CA 1.171 62.166 61.300 -0.509 0.000 1.368 215 I CB -0.375 37.327 38.000 -0.497 0.000 1.058 215 I HN -0.032 nan 8.210 nan 0.000 0.410 216 F N 1.126 121.095 119.950 0.032 0.000 2.161 216 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 216 F C 2.677 178.487 175.800 0.017 0.000 1.089 216 F CA 1.240 59.339 58.000 0.165 0.000 1.282 216 F CB -1.224 37.949 39.000 0.288 0.000 1.010 216 F HN 0.027 nan 8.300 nan 0.000 0.485 217 R N -0.524 119.846 120.500 -0.217 0.000 2.148 217 R HA -0.100 4.240 4.340 -0.000 0.000 0.227 217 R C 1.907 178.127 176.300 -0.134 0.000 1.103 217 R CA 1.667 57.413 56.100 -0.590 0.000 0.983 217 R CB -0.134 29.623 30.300 -0.906 0.000 0.874 217 R HN 0.192 nan 8.270 nan 0.000 0.451 218 T N -0.028 114.560 114.554 0.057 0.000 2.953 218 T HA 0.105 4.455 4.350 -0.000 0.000 0.247 218 T C 1.382 176.225 174.700 0.237 0.000 1.029 218 T CA 0.547 62.748 62.100 0.169 0.000 1.144 218 T CB 0.220 69.297 68.868 0.349 0.000 0.870 218 T HN 0.122 nan 8.240 nan 0.000 0.446 219 L N 0.576 121.975 121.223 0.294 0.000 2.640 219 L HA 0.389 4.729 4.340 -0.000 0.000 0.230 219 L C 1.018 178.107 176.870 0.366 0.000 1.123 219 L CA -0.301 54.714 54.840 0.291 0.000 0.900 219 L CB -0.166 41.995 42.059 0.170 0.000 1.146 219 L HN 0.419 nan 8.230 nan 0.000 0.484 220 G N 0.343 109.350 108.800 0.344 0.000 2.777 220 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 220 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 220 G C -0.215 174.820 174.900 0.225 0.000 1.177 220 G CA -0.792 44.482 45.100 0.289 0.000 0.775 220 G HN -0.040 nan 8.290 nan 0.000 0.613 221 T N 5.037 119.625 114.554 0.057 0.000 2.853 221 T HA 0.452 4.802 4.350 -0.000 0.000 0.298 221 T C -1.302 173.146 174.700 -0.419 0.000 0.978 221 T CA 0.278 62.122 62.100 -0.426 0.000 1.152 221 T CB 1.046 69.703 68.868 -0.352 0.000 0.914 221 T HN 0.641 nan 8.240 nan 0.000 0.539 222 P HA 0.308 nan 4.420 nan 0.000 0.275 222 P C -0.923 176.235 177.300 -0.237 0.000 1.227 222 P CA -0.444 62.349 63.100 -0.511 0.000 0.781 222 P CB 0.851 32.124 31.700 -0.710 0.000 0.906 223 D N 0.184 120.506 120.400 -0.130 0.000 2.714 223 D HA 0.176 4.816 4.640 -0.000 0.000 0.278 223 D C 0.911 177.162 176.300 -0.082 0.000 1.102 223 D CA -0.630 53.305 54.000 -0.108 0.000 1.108 223 D CB 0.186 40.944 40.800 -0.070 0.000 1.444 223 D HN 0.072 nan 8.370 nan 0.000 0.568 224 E N -0.448 119.689 120.200 -0.104 0.000 2.171 224 E HA -0.093 4.257 4.350 -0.000 0.000 0.197 224 E C 1.979 178.577 176.600 -0.003 0.000 0.997 224 E CA 0.897 57.247 56.400 -0.082 0.000 0.810 224 E CB -0.251 29.393 29.700 -0.092 0.000 0.738 224 E HN 0.390 nan 8.360 nan 0.000 0.467 225 V N 0.315 120.234 119.914 0.009 0.000 2.488 225 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 225 V C 2.458 178.602 176.094 0.083 0.000 1.046 225 V CA 0.901 63.224 62.300 0.039 0.000 1.053 225 V CB -0.263 31.575 31.823 0.025 0.000 0.679 225 V HN 0.050 nan 8.190 nan 0.000 0.458 226 V N -1.888 118.081 119.914 0.091 0.000 2.379 226 V HA -0.076 4.044 4.120 -0.000 0.000 0.245 226 V C 0.839 177.095 176.094 0.269 0.000 1.044 226 V CA 1.238 63.624 62.300 0.144 0.000 1.036 226 V CB -0.082 31.803 31.823 0.103 0.000 0.664 226 V HN 0.740 nan 8.190 nan 0.000 0.453 227 W N 1.887 123.185 121.300 -0.004 0.000 2.330 227 W HA 0.449 5.109 4.660 -0.000 0.000 0.286 227 W C -3.176 173.325 176.519 -0.030 0.000 1.019 227 W CA -3.515 53.839 57.345 0.014 0.000 1.485 227 W CB 0.451 29.904 29.460 -0.012 0.000 1.457 227 W HN 0.093 nan 8.180 nan 0.000 0.359 228 P HA 0.185 nan 4.420 nan 0.000 0.255 228 P C 0.908 178.186 177.300 -0.038 0.000 1.173 228 P CA 2.430 65.570 63.100 0.067 0.000 0.780 228 P CB 0.364 32.120 31.700 0.094 0.000 0.758 229 G N 1.601 110.272 108.800 -0.215 0.000 2.336 229 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.194 229 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.194 229 G C 0.921 175.479 174.900 -0.569 0.000 0.999 229 G CA 0.073 44.985 45.100 -0.313 0.000 0.669 229 G HN 0.327 nan 8.290 nan 0.000 0.482 230 V N 1.531 120.948 119.914 -0.829 0.000 2.278 230 V HA -0.198 3.922 4.120 -0.000 0.000 0.251 230 V C 3.147 178.627 176.094 -1.023 0.000 1.062 230 V CA 3.399 65.053 62.300 -1.077 0.000 1.038 230 V CB -1.925 29.361 31.823 -0.896 0.000 0.646 230 V HN 0.971 nan 8.190 nan 0.000 0.447 231 T N -2.502 111.420 114.554 -1.052 0.000 2.962 231 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 231 T C 1.812 176.142 174.700 -0.617 0.000 1.088 231 T CA 1.529 62.839 62.100 -1.317 0.000 1.127 231 T CB -0.336 68.100 68.868 -0.720 0.000 0.883 231 T HN 0.451 nan 8.240 nan 0.000 0.493 232 S N 0.897 116.339 115.700 -0.429 0.000 2.446 232 S HA 0.323 4.793 4.470 -0.000 0.000 0.225 232 S C 0.966 175.454 174.600 -0.187 0.000 1.016 232 S CA 0.008 58.064 58.200 -0.240 0.000 0.943 232 S CB -0.405 62.678 63.200 -0.194 0.000 0.786 232 S HN 0.530 nan 8.310 nan 0.000 0.508 233 M N 1.923 121.377 119.600 -0.243 0.000 2.246 233 M HA 0.028 4.508 4.480 -0.000 0.000 0.327 233 M C -1.650 174.622 176.300 -0.047 0.000 1.090 233 M CA -0.955 54.255 55.300 -0.151 0.000 1.087 233 M CB -0.449 32.032 32.600 -0.199 0.000 1.587 233 M HN -0.083 nan 8.290 nan 0.000 0.444 234 P HA -0.172 nan 4.420 nan 0.000 0.214 234 P C 0.339 177.644 177.300 0.008 0.000 1.163 234 P CA 1.464 64.551 63.100 -0.021 0.000 0.889 234 P CB 0.127 31.809 31.700 -0.031 0.000 0.790 235 D N -3.022 117.402 120.400 0.040 0.000 2.340 235 D HA 0.006 4.646 4.640 -0.000 0.000 0.217 235 D C 0.225 176.592 176.300 0.112 0.000 1.081 235 D CA -0.133 53.904 54.000 0.060 0.000 0.842 235 D CB -0.460 40.382 40.800 0.069 0.000 0.934 235 D HN 0.224 nan 8.370 nan 0.000 0.511 236 Y N 2.279 122.560 120.300 -0.030 0.000 2.442 236 Y HA 0.103 4.653 4.550 -0.000 0.000 0.330 236 Y C 0.120 175.751 175.900 -0.448 0.000 1.129 236 Y CA 0.021 58.049 58.100 -0.120 0.000 1.365 236 Y CB 0.456 38.849 38.460 -0.110 0.000 1.233 236 Y HN -0.353 nan 8.280 nan 0.000 0.529 237 K N 7.644 127.001 120.400 -1.738 0.000 2.270 237 K HA 0.280 4.600 4.320 -0.000 0.000 0.255 237 K C -2.274 173.542 176.600 -1.306 0.000 0.936 237 K CA -1.871 53.662 56.287 -1.257 0.000 0.809 237 K CB 1.956 33.839 32.500 -1.029 0.000 1.131 237 K HN 0.365 nan 8.250 nan 0.000 0.427 238 P HA -0.139 nan 4.420 nan 0.000 0.223 238 P C 0.936 178.096 177.300 -0.234 0.000 1.151 238 P CA 0.921 63.877 63.100 -0.240 0.000 0.787 238 P CB 0.226 31.878 31.700 -0.080 0.000 0.788 239 S N -2.076 113.466 115.700 -0.264 0.000 2.555 239 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 239 S C 0.672 175.267 174.600 -0.009 0.000 0.978 239 S CA -0.127 58.001 58.200 -0.121 0.000 0.934 239 S CB -1.223 61.933 63.200 -0.073 0.000 0.766 239 S HN -0.150 nan 8.310 nan 0.000 0.533 240 F N 3.747 123.601 119.950 -0.160 0.000 2.612 240 F HA 0.302 4.829 4.527 -0.000 0.000 0.389 240 F C -1.988 173.633 175.800 -0.299 0.000 1.055 240 F CA -2.623 55.299 58.000 -0.130 0.000 1.232 240 F CB -0.839 38.090 39.000 -0.118 0.000 1.044 240 F HN 0.083 nan 8.300 nan 0.000 0.560 241 P HA 0.006 nan 4.420 nan 0.000 0.266 241 P C -0.735 176.165 177.300 -0.667 0.000 1.195 241 P CA 0.049 62.693 63.100 -0.760 0.000 0.768 241 P CB 0.387 31.151 31.700 -1.559 0.000 0.838 242 K N 2.951 123.029 120.400 -0.536 0.000 2.296 242 K HA 0.210 4.530 4.320 -0.000 0.000 0.257 242 K C -0.452 175.981 176.600 -0.279 0.000 1.088 242 K CA -0.305 55.797 56.287 -0.308 0.000 0.980 242 K CB 0.674 33.065 32.500 -0.182 0.000 1.430 242 K HN 0.490 nan 8.250 nan 0.000 0.441 243 W N 1.149 122.408 121.300 -0.068 0.000 2.303 243 W HA 0.344 5.004 4.660 -0.000 0.000 0.334 243 W C 0.504 177.022 176.519 -0.002 0.000 1.197 243 W CA -0.881 56.451 57.345 -0.022 0.000 1.262 243 W CB 1.152 30.620 29.460 0.013 0.000 1.153 243 W HN 0.449 nan 8.180 nan 0.000 0.596 244 A N 2.877 125.853 122.820 0.260 0.000 2.302 244 A HA 0.411 4.731 4.320 -0.000 0.000 0.285 244 A C 0.222 177.913 177.584 0.179 0.000 1.105 244 A CA -0.682 51.453 52.037 0.164 0.000 0.816 244 A CB 0.388 19.457 19.000 0.115 0.000 1.067 244 A HN 0.664 nan 8.150 nan 0.000 0.489 245 R N 1.493 122.080 120.500 0.145 0.000 2.421 245 R HA 0.060 4.400 4.340 -0.000 0.000 0.305 245 R C -0.345 176.031 176.300 0.128 0.000 1.039 245 R CA -0.243 55.946 56.100 0.149 0.000 1.003 245 R CB 0.231 30.602 30.300 0.119 0.000 0.959 245 R HN 0.730 nan 8.270 nan 0.000 0.427 246 Q N 2.176 122.055 119.800 0.133 0.000 2.428 246 Q HA -0.070 4.270 4.340 -0.000 0.000 0.276 246 Q C -0.501 175.576 176.000 0.127 0.000 1.059 246 Q CA 0.371 56.235 55.803 0.103 0.000 0.923 246 Q CB 0.498 29.279 28.738 0.070 0.000 1.283 246 Q HN 0.589 nan 8.270 nan 0.000 0.447 247 D N 0.668 121.121 120.400 0.089 0.000 2.450 247 D HA -0.091 4.549 4.640 -0.000 0.000 0.247 247 D C 0.205 176.582 176.300 0.128 0.000 1.162 247 D CA 0.120 54.179 54.000 0.098 0.000 0.879 247 D CB 0.235 41.066 40.800 0.051 0.000 1.163 247 D HN 0.387 nan 8.370 nan 0.000 0.472 248 F N 2.331 122.260 119.950 -0.034 0.000 2.456 248 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 248 F C 2.476 178.229 175.800 -0.078 0.000 1.104 248 F CA 1.101 59.065 58.000 -0.060 0.000 1.435 248 F CB -0.125 38.840 39.000 -0.057 0.000 1.078 248 F HN 0.472 nan 8.300 nan 0.000 0.546 249 S N -1.099 114.615 115.700 0.023 0.000 2.453 249 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 249 S C 1.755 176.286 174.600 -0.115 0.000 1.005 249 S CA 0.681 58.848 58.200 -0.055 0.000 0.949 249 S CB -0.391 62.804 63.200 -0.007 0.000 0.774 249 S HN 0.391 nan 8.310 nan 0.000 0.510 250 K N 0.416 120.752 120.400 -0.107 0.000 2.379 250 K HA 0.271 4.591 4.320 -0.000 0.000 0.194 250 K C 1.395 177.882 176.600 -0.188 0.000 1.031 250 K CA 0.296 56.512 56.287 -0.119 0.000 1.037 250 K CB 0.236 32.694 32.500 -0.069 0.000 0.824 250 K HN 0.239 nan 8.250 nan 0.000 0.516 251 V N 0.792 120.531 119.914 -0.290 0.000 2.500 251 V HA -0.061 4.059 4.120 -0.000 0.000 0.243 251 V C 0.998 176.807 176.094 -0.475 0.000 1.039 251 V CA 0.832 62.890 62.300 -0.403 0.000 1.053 251 V CB 0.670 32.156 31.823 -0.562 0.000 0.695 251 V HN 0.111 nan 8.190 nan 0.000 0.463 252 V N -2.815 116.776 119.914 -0.539 0.000 2.320 252 V HA 0.445 4.565 4.120 -0.000 0.000 0.257 252 V C -1.991 173.917 176.094 -0.309 0.000 0.996 252 V CA -1.561 60.466 62.300 -0.455 0.000 0.928 252 V CB 0.485 31.954 31.823 -0.591 0.000 1.169 252 V HN 0.192 nan 8.190 nan 0.000 0.475 253 P HA -0.030 nan 4.420 nan 0.000 0.216 253 P C -1.306 175.922 177.300 -0.119 0.000 1.150 253 P CA 1.768 64.778 63.100 -0.150 0.000 0.843 253 P CB -0.802 30.822 31.700 -0.126 0.000 0.787 254 P HA -0.026 nan 4.420 nan 0.000 0.223 254 P C 0.216 177.479 177.300 -0.061 0.000 1.151 254 P CA 0.604 63.654 63.100 -0.084 0.000 0.787 254 P CB -0.122 31.527 31.700 -0.084 0.000 0.788 255 L N 1.732 122.894 121.223 -0.102 0.000 2.426 255 L HA 0.098 4.438 4.340 -0.000 0.000 0.271 255 L C 1.004 177.869 176.870 -0.009 0.000 1.169 255 L CA -0.132 54.671 54.840 -0.061 0.000 0.836 255 L CB -0.230 41.725 42.059 -0.173 0.000 1.112 255 L HN 0.072 nan 8.230 nan 0.000 0.465 256 D N 2.268 122.703 120.400 0.059 0.000 2.398 256 D HA -0.027 4.613 4.640 -0.000 0.000 0.264 256 D C 0.680 177.027 176.300 0.079 0.000 1.263 256 D CA -0.381 53.660 54.000 0.069 0.000 1.037 256 D CB 0.444 41.303 40.800 0.099 0.000 1.101 256 D HN 0.649 nan 8.370 nan 0.000 0.551 257 E N -0.432 119.820 120.200 0.087 0.000 2.077 257 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 257 E C 1.178 177.859 176.600 0.135 0.000 0.989 257 E CA 1.292 57.749 56.400 0.096 0.000 0.800 257 E CB 0.049 29.799 29.700 0.083 0.000 0.746 257 E HN 0.326 nan 8.360 nan 0.000 0.452 258 D N -0.368 120.147 120.400 0.191 0.000 2.117 258 D HA -0.106 4.533 4.640 -0.000 0.000 0.197 258 D C 1.840 178.215 176.300 0.127 0.000 0.987 258 D CA 1.342 55.525 54.000 0.306 0.000 0.829 258 D CB -0.661 40.377 40.800 0.396 0.000 0.961 258 D HN 0.367 nan 8.370 nan 0.000 0.460 259 G N 0.662 109.507 108.800 0.075 0.000 2.418 259 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 259 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 259 G C 1.718 176.503 174.900 -0.191 0.000 1.158 259 G CA 0.314 45.193 45.100 -0.367 0.000 0.771 259 G HN 0.211 nan 8.290 nan 0.000 0.545 260 R N 0.249 120.737 120.500 -0.021 0.000 2.096 260 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 260 R C 2.903 179.280 176.300 0.127 0.000 1.127 260 R CA 1.327 57.507 56.100 0.134 0.000 0.968 260 R CB -0.469 29.945 30.300 0.190 0.000 0.861 260 R HN 0.420 nan 8.270 nan 0.000 0.440 261 S N 1.056 116.801 115.700 0.074 0.000 2.348 261 S HA -0.137 4.333 4.470 -0.000 0.000 0.221 261 S C 1.933 176.554 174.600 0.034 0.000 1.033 261 S CA 1.063 59.326 58.200 0.106 0.000 1.010 261 S CB -0.196 63.171 63.200 0.277 0.000 0.891 261 S HN 0.210 nan 8.310 nan 0.000 0.442 262 L N 1.367 122.444 121.223 -0.244 0.000 2.012 262 L HA 0.043 4.383 4.340 -0.000 0.000 0.210 262 L C 2.203 179.024 176.870 -0.081 0.000 1.073 262 L CA 1.797 56.395 54.840 -0.403 0.000 0.748 262 L CB -1.018 40.539 42.059 -0.836 0.000 0.891 262 L HN 0.481 nan 8.230 nan 0.000 0.431 263 L N -1.219 120.016 121.223 0.021 0.000 2.093 263 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 263 L C 2.448 179.365 176.870 0.078 0.000 1.085 263 L CA 1.852 56.768 54.840 0.127 0.000 0.755 263 L CB -0.765 41.351 42.059 0.095 0.000 0.904 263 L HN 0.283 nan 8.230 nan 0.000 0.435 264 S N -0.535 115.143 115.700 -0.036 0.000 2.359 264 S HA -0.246 4.224 4.470 -0.000 0.000 0.224 264 S C 1.832 176.391 174.600 -0.068 0.000 1.035 264 S CA 1.650 59.678 58.200 -0.286 0.000 1.018 264 S CB -0.346 62.617 63.200 -0.395 0.000 0.876 264 S HN 0.603 nan 8.310 nan 0.000 0.448 265 Q N 0.184 120.004 119.800 0.033 0.000 2.230 265 Q HA 0.119 4.459 4.340 -0.000 0.000 0.202 265 Q C 1.936 178.005 176.000 0.114 0.000 0.963 265 Q CA 0.863 56.738 55.803 0.119 0.000 0.866 265 Q CB -0.248 28.566 28.738 0.127 0.000 0.931 265 Q HN 0.554 nan 8.270 nan 0.000 0.452 266 M N -0.227 119.419 119.600 0.077 0.000 2.562 266 M HA -0.014 4.466 4.480 -0.000 0.000 0.257 266 M C 1.031 177.366 176.300 0.058 0.000 1.099 266 M CA 0.925 56.274 55.300 0.081 0.000 1.099 266 M CB 0.429 33.068 32.600 0.066 0.000 1.427 266 M HN 0.139 nan 8.290 nan 0.000 0.489 267 L N -1.669 119.555 121.223 0.002 0.000 3.014 267 L HA 0.207 4.547 4.340 -0.000 0.000 0.263 267 L C 0.178 177.100 176.870 0.086 0.000 1.207 267 L CA -0.429 54.358 54.840 -0.088 0.000 1.017 267 L CB -0.387 41.505 42.059 -0.278 0.000 1.360 267 L HN 0.144 nan 8.230 nan 0.000 0.560 268 H N -0.977 118.104 119.070 0.019 0.000 3.094 268 H HA -0.099 4.457 4.556 -0.000 0.000 0.320 268 H C 0.759 176.064 175.328 -0.039 0.000 1.000 268 H CA 0.755 56.794 56.048 -0.014 0.000 1.413 268 H CB 0.594 30.351 29.762 -0.008 0.000 1.405 268 H HN 0.027 nan 8.280 nan 0.000 0.586 269 Y N 1.324 121.586 120.300 -0.064 0.000 2.145 269 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 269 Y C 1.309 176.640 175.900 -0.948 0.000 1.145 269 Y CA 1.691 59.576 58.100 -0.358 0.000 1.148 269 Y CB -0.079 38.269 38.460 -0.186 0.000 0.981 269 Y HN 0.661 nan 8.280 nan 0.000 0.507 270 D N 0.351 120.493 120.400 -0.429 0.000 2.339 270 D HA 0.042 4.682 4.640 -0.000 0.000 0.256 270 D C -1.967 174.152 176.300 -0.302 0.000 1.214 270 D CA -2.085 51.533 54.000 -0.637 0.000 0.877 270 D CB 1.272 42.017 40.800 -0.092 0.000 1.111 270 D HN 0.021 nan 8.370 nan 0.000 0.478 271 P HA -0.118 nan 4.420 nan 0.000 0.216 271 P C 0.896 178.166 177.300 -0.050 0.000 1.150 271 P CA 0.849 63.882 63.100 -0.112 0.000 0.837 271 P CB 0.275 31.949 31.700 -0.044 0.000 0.786 272 N N -0.758 117.927 118.700 -0.026 0.000 2.381 272 N HA -0.105 4.635 4.740 -0.000 0.000 0.182 272 N C 1.387 176.863 175.510 -0.056 0.000 1.025 272 N CA 0.993 54.035 53.050 -0.013 0.000 0.888 272 N CB -0.182 38.319 38.487 0.024 0.000 0.965 272 N HN 0.187 nan 8.380 nan 0.000 0.438 273 K N 0.694 121.023 120.400 -0.117 0.000 2.354 273 K HA 0.099 4.419 4.320 -0.000 0.000 0.194 273 K C 0.587 177.008 176.600 -0.298 0.000 1.045 273 K CA -0.195 55.932 56.287 -0.265 0.000 1.026 273 K CB 0.509 32.730 32.500 -0.465 0.000 0.866 273 K HN 0.123 nan 8.250 nan 0.000 0.530 274 R N 1.743 122.169 120.500 -0.124 0.000 2.570 274 R HA 0.067 4.407 4.340 -0.000 0.000 0.277 274 R C 0.121 176.428 176.300 0.012 0.000 1.039 274 R CA -0.005 56.098 56.100 0.005 0.000 1.065 274 R CB 0.158 30.505 30.300 0.079 0.000 0.964 274 R HN 0.049 nan 8.270 nan 0.000 0.428 275 I N 3.657 124.256 120.570 0.049 0.000 2.692 275 I HA -0.057 4.113 4.170 -0.000 0.000 0.284 275 I C 0.287 176.457 176.117 0.088 0.000 1.159 275 I CA 0.383 61.723 61.300 0.066 0.000 1.423 275 I CB 0.778 38.840 38.000 0.103 0.000 1.380 275 I HN 0.848 nan 8.210 nan 0.000 0.580 276 S N 5.853 121.604 115.700 0.086 0.000 2.603 276 S HA 0.351 4.821 4.470 -0.000 0.000 0.268 276 S C 1.109 175.784 174.600 0.125 0.000 1.317 276 S CA -0.167 58.098 58.200 0.108 0.000 1.012 276 S CB 1.672 64.929 63.200 0.096 0.000 0.926 276 S HN 0.824 nan 8.310 nan 0.000 0.539 277 A N 1.913 124.821 122.820 0.147 0.000 1.908 277 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 277 A C 2.178 179.800 177.584 0.063 0.000 1.181 277 A CA 1.890 53.981 52.037 0.092 0.000 0.627 277 A CB -0.974 18.060 19.000 0.057 0.000 0.818 277 A HN 0.961 nan 8.150 nan 0.000 0.445 278 K N -0.418 120.028 120.400 0.077 0.000 2.026 278 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 278 K C 2.127 178.777 176.600 0.084 0.000 1.048 278 K CA 1.315 57.639 56.287 0.062 0.000 0.929 278 K CB -0.323 32.219 32.500 0.070 0.000 0.713 278 K HN 0.377 nan 8.250 nan 0.000 0.439 279 A N 0.830 123.711 122.820 0.102 0.000 1.968 279 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 279 A C 2.254 179.948 177.584 0.183 0.000 1.169 279 A CA 1.530 53.640 52.037 0.122 0.000 0.638 279 A CB -0.557 18.505 19.000 0.104 0.000 0.812 279 A HN 0.474 nan 8.150 nan 0.000 0.446 280 A N 0.052 122.987 122.820 0.193 0.000 1.902 280 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 280 A C 2.056 179.875 177.584 0.391 0.000 1.181 280 A CA 1.421 53.634 52.037 0.293 0.000 0.623 280 A CB -0.635 18.502 19.000 0.229 0.000 0.818 280 A HN 0.474 nan 8.150 nan 0.000 0.443 281 L N -1.058 120.276 121.223 0.184 0.000 2.261 281 L HA -0.203 4.137 4.340 -0.000 0.000 0.216 281 L C 2.658 179.721 176.870 0.322 0.000 1.114 281 L CA 0.935 55.838 54.840 0.104 0.000 0.777 281 L CB -0.328 41.692 42.059 -0.065 0.000 0.910 281 L HN 0.469 nan 8.230 nan 0.000 0.440 282 A N -2.510 120.489 122.820 0.297 0.000 2.267 282 A HA -0.023 4.297 4.320 -0.000 0.000 0.213 282 A C 0.953 178.715 177.584 0.297 0.000 1.192 282 A CA -0.196 51.996 52.037 0.257 0.000 0.851 282 A CB -0.422 18.674 19.000 0.159 0.000 0.881 282 A HN 0.292 nan 8.150 nan 0.000 0.494 283 H N 1.423 120.690 119.070 0.328 0.000 2.972 283 H HA 0.054 4.610 4.556 -0.000 0.000 0.343 283 H C -1.547 173.925 175.328 0.240 0.000 1.054 283 H CA -0.818 55.391 56.048 0.268 0.000 1.412 283 H CB 1.176 31.104 29.762 0.277 0.000 1.385 283 H HN 0.091 nan 8.280 nan 0.000 0.600 284 P HA -0.176 nan 4.420 nan 0.000 0.225 284 P C 1.563 179.020 177.300 0.261 0.000 1.148 284 P CA 0.723 63.911 63.100 0.147 0.000 0.779 284 P CB -0.235 31.473 31.700 0.013 0.000 0.780 285 F N 0.644 120.796 119.950 0.337 0.000 2.192 285 F HA -0.147 4.380 4.527 -0.000 0.000 0.301 285 F C 1.401 177.026 175.800 -0.291 0.000 1.079 285 F CA 1.425 59.357 58.000 -0.113 0.000 1.303 285 F CB -0.684 38.019 39.000 -0.495 0.000 1.024 285 F HN -0.253 nan 8.300 nan 0.000 0.494 286 F N -0.074 119.916 119.950 0.066 0.000 2.692 286 F HA 0.140 4.667 4.527 -0.000 0.000 0.303 286 F C 2.031 177.706 175.800 -0.208 0.000 1.114 286 F CA -0.003 57.896 58.000 -0.169 0.000 1.361 286 F CB -0.939 38.063 39.000 0.003 0.000 1.063 286 F HN -0.037 nan 8.300 nan 0.000 0.550 287 Q N 1.378 121.181 119.800 0.005 0.000 2.077 287 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 287 Q C 1.421 177.371 176.000 -0.083 0.000 0.989 287 Q CA 2.194 57.987 55.803 -0.016 0.000 0.853 287 Q CB -0.187 28.545 28.738 -0.010 0.000 0.907 287 Q HN 0.501 nan 8.270 nan 0.000 0.418 288 D N -1.149 119.169 120.400 -0.137 0.000 2.463 288 D HA 0.035 4.675 4.640 -0.000 0.000 0.224 288 D C -0.024 176.169 176.300 -0.178 0.000 1.174 288 D CA -0.197 53.720 54.000 -0.138 0.000 0.829 288 D CB -0.120 40.605 40.800 -0.126 0.000 0.993 288 D HN 0.106 nan 8.370 nan 0.000 0.497 289 V N 1.829 121.599 119.914 -0.240 0.000 2.872 289 V HA 0.222 4.342 4.120 -0.000 0.000 0.307 289 V C 0.474 176.444 176.094 -0.207 0.000 1.072 289 V CA 0.744 62.879 62.300 -0.274 0.000 1.148 289 V CB 1.020 32.539 31.823 -0.507 0.000 0.954 289 V HN 0.561 nan 8.190 nan 0.000 0.490 290 T N 3.173 117.644 114.554 -0.139 0.000 2.693 290 T HA 0.487 4.837 4.350 -0.000 0.000 0.278 290 T C -0.492 174.182 174.700 -0.042 0.000 0.994 290 T CA -0.807 61.243 62.100 -0.083 0.000 1.033 290 T CB 1.532 70.362 68.868 -0.064 0.000 1.342 290 T HN 0.649 nan 8.240 nan 0.000 0.538 291 K N 1.922 122.313 120.400 -0.016 0.000 2.679 291 K HA 0.411 4.731 4.320 -0.000 0.000 0.188 291 K C -2.672 173.930 176.600 0.003 0.000 1.055 291 K CA -1.710 54.585 56.287 0.014 0.000 1.006 291 K CB 0.411 32.933 32.500 0.036 0.000 1.317 291 K HN 0.399 nan 8.250 nan 0.000 0.584 292 P HA -0.012 nan 4.420 nan 0.000 0.272 292 P C -0.623 176.673 177.300 -0.007 0.000 1.230 292 P CA -0.624 62.463 63.100 -0.022 0.000 0.788 292 P CB 0.734 32.405 31.700 -0.047 0.000 0.949 293 V N -1.171 118.749 119.914 0.010 0.000 2.532 293 V HA 0.650 4.770 4.120 -0.000 0.000 0.295 293 V C -2.265 173.855 176.094 0.044 0.000 1.041 293 V CA -2.192 60.126 62.300 0.029 0.000 0.926 293 V CB 0.874 32.720 31.823 0.038 0.000 0.992 293 V HN 0.457 nan 8.190 nan 0.000 0.457 294 P HA 0.199 nan 4.420 nan 0.000 0.274 294 P C -0.703 176.731 177.300 0.223 0.000 1.237 294 P CA -0.184 62.985 63.100 0.116 0.000 0.793 294 P CB 0.391 32.020 31.700 -0.118 0.000 0.977 295 H N 2.494 121.690 119.070 0.211 0.000 2.969 295 H HA 0.264 4.820 4.556 -0.000 0.000 0.269 295 H C -0.477 175.003 175.328 0.253 0.000 1.223 295 H CA -0.575 55.574 56.048 0.168 0.000 1.400 295 H CB -0.241 29.593 29.762 0.120 0.000 1.500 295 H HN 0.250 nan 8.280 nan 0.000 0.486 296 L N 5.799 127.151 121.223 0.216 0.000 2.315 296 L HA 0.213 4.553 4.340 -0.000 0.000 0.283 296 L C 0.198 177.075 176.870 0.012 0.000 1.089 296 L CA -0.546 54.362 54.840 0.113 0.000 0.833 296 L CB 0.474 42.578 42.059 0.076 0.000 1.170 296 L HN 0.561 nan 8.230 nan 0.000 0.442 297 R N 4.407 124.833 120.500 -0.123 0.000 2.288 297 R HA 0.495 4.835 4.340 -0.000 0.000 0.330 297 R C -0.495 175.813 176.300 0.013 0.000 1.069 297 R CA 0.254 56.306 56.100 -0.080 0.000 0.941 297 R CB 0.190 30.410 30.300 -0.134 0.000 0.998 297 R HN 0.490 nan 8.270 nan 0.000 0.452 298 L N 0.000 121.247 121.223 0.041 0.000 2.949 298 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 298 L CA 0.000 54.867 54.840 0.046 0.000 0.813 298 L CB 0.000 42.085 42.059 0.043 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502