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 1qui_1_A DATA FIRST_RESID 1 DATA SEQUENCE EASLTGAGAT FPAPVYAKWA DTYQKETGNK VNYQGIGSSG GVKQIIANTV DATA SEQUENCE DFGASDAPLS DEKLAQEGLF QFPTVIGGVV LAVNIPGLKS GELVLDGKTL DATA SEQUENCE GDIYLGKIKK WDDEAIAKLN PGLKLPSQNI AVVRRAGGSG TSFVFTSYLA DATA SEQUENCE KVNEEWKNNV GTGSTVKWPI GLGGKGNDGI AAFVQRLPGA IGYVEYAYAK DATA SEQUENCE QNNLAYTKLI SADGKPVSPT EENFANAAKG ADWSKTFAQD LTNQKGEDAW DATA SEQUENCE PITSTTFILI HKDQKKPEQG TEVLKFFDWA YKTGAKQAND LDYASLPDSV DATA SEQUENCE VEQVRAAWKT NIKDSSGKPL Y 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.562 176.600 -0.063 0.000 1.382 1 E CA 0.000 56.349 56.400 -0.084 0.000 0.976 1 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 2 A N 1.920 124.702 122.820 -0.064 0.000 2.299 2 A HA 0.850 5.177 4.320 0.012 0.000 0.332 2 A C -0.558 177.000 177.584 -0.044 0.000 1.131 2 A CA -0.655 51.359 52.037 -0.038 0.000 0.844 2 A CB 2.048 21.038 19.000 -0.016 0.000 1.251 2 A HN 0.474 nan 8.150 nan 0.000 0.486 3 S N 0.218 115.900 115.700 -0.029 0.000 2.596 3 S HA 0.622 5.099 4.470 0.012 0.000 0.318 3 S C -1.285 173.306 174.600 -0.014 0.000 1.097 3 S CA -0.402 57.779 58.200 -0.030 0.000 1.080 3 S CB 0.048 63.232 63.200 -0.027 0.000 0.991 3 S HN 0.499 nan 8.310 nan 0.000 0.471 4 L N 3.761 124.972 121.223 -0.019 0.000 2.341 4 L HA 0.732 5.080 4.340 0.012 0.000 0.267 4 L C 0.175 177.041 176.870 -0.005 0.000 1.009 4 L CA -0.248 54.602 54.840 0.017 0.000 0.819 4 L CB 2.005 44.085 42.059 0.036 0.000 1.323 4 L HN 0.774 nan 8.230 nan 0.000 0.425 5 T N -1.115 113.425 114.554 -0.023 0.000 2.881 5 T HA 0.888 5.245 4.350 0.012 0.000 0.290 5 T C -0.272 174.194 174.700 -0.389 0.000 1.000 5 T CA -0.655 61.367 62.100 -0.131 0.000 0.978 5 T CB 1.739 70.546 68.868 -0.101 0.000 0.997 5 T HN 0.802 nan 8.240 nan 0.000 0.443 6 G N 0.576 109.011 108.800 -0.609 0.000 2.630 6 G HA2 0.895 4.862 3.960 0.012 0.000 0.296 6 G HA3 0.895 4.862 3.960 0.012 0.000 0.296 6 G C -1.320 173.227 174.900 -0.588 0.000 1.285 6 G CA -0.834 43.569 45.100 -1.162 0.000 0.958 6 G HN 1.294 nan 8.290 nan 0.000 0.479 7 A N -1.049 121.499 122.820 -0.453 0.000 2.566 7 A HA 1.026 5.353 4.320 0.012 0.000 0.297 7 A C 0.129 177.611 177.584 -0.170 0.000 1.059 7 A CA 0.458 52.223 52.037 -0.453 0.000 0.691 7 A CB 1.440 20.280 19.000 -0.266 0.000 1.282 7 A HN 2.541 nan 8.150 nan 0.000 0.401 8 G N -0.351 108.340 108.800 -0.182 0.000 2.366 8 G HA2 0.576 4.544 3.960 0.012 0.000 0.190 8 G HA3 0.576 4.544 3.960 0.012 0.000 0.190 8 G C 0.321 175.361 174.900 0.234 0.000 1.299 8 G CA 0.257 45.420 45.100 0.104 0.000 1.056 8 G HN 2.349 nan 8.290 nan 0.000 0.468 9 A N 0.263 123.281 122.820 0.331 0.000 2.592 9 A HA 0.413 4.740 4.320 0.012 0.000 0.250 9 A C 1.773 179.592 177.584 0.391 0.000 1.017 9 A CA 2.121 54.350 52.037 0.320 0.000 0.794 9 A CB -0.296 18.875 19.000 0.285 0.000 0.917 9 A HN 2.218 nan 8.150 nan 0.000 0.515 10 T N 0.839 115.574 114.554 0.301 0.000 3.067 10 T HA -0.078 4.279 4.350 0.012 0.000 0.261 10 T C 1.385 176.312 174.700 0.379 0.000 1.110 10 T CA 1.069 63.358 62.100 0.316 0.000 1.113 10 T CB -0.380 68.588 68.868 0.166 0.000 0.917 10 T HN 0.675 nan 8.240 nan 0.000 0.499 11 F N 4.577 124.627 119.950 0.166 0.000 2.115 11 F HA -0.010 4.525 4.527 0.013 0.000 0.300 11 F C -1.074 174.830 175.800 0.175 0.000 1.092 11 F CA 0.929 59.042 58.000 0.188 0.000 1.245 11 F CB -0.631 38.452 39.000 0.137 0.000 0.995 11 F HN 0.214 nan 8.300 nan 0.000 0.481 12 P HA 0.282 nan 4.420 nan 0.000 0.280 12 P C 0.823 177.697 177.300 -0.710 0.000 1.431 12 P CA 0.907 63.747 63.100 -0.433 0.000 1.058 12 P CB 0.320 31.571 31.700 -0.748 0.000 1.521 13 A N 1.784 124.502 122.820 -0.170 0.000 1.917 13 A HA -0.098 4.230 4.320 0.012 0.000 0.219 13 A C -0.193 177.341 177.584 -0.082 0.000 1.182 13 A CA 1.838 53.881 52.037 0.010 0.000 0.633 13 A CB -2.108 17.093 19.000 0.335 0.000 0.819 13 A HN 0.198 nan 8.150 nan 0.000 0.448 14 P HA -0.127 nan 4.420 nan 0.000 0.215 14 P C 1.794 178.958 177.300 -0.227 0.000 1.153 14 P CA 1.425 64.422 63.100 -0.173 0.000 0.853 14 P CB -0.046 31.524 31.700 -0.216 0.000 0.788 15 V N -1.874 117.750 119.914 -0.483 0.000 2.488 15 V HA -0.201 3.926 4.120 0.012 0.000 0.246 15 V C 1.915 177.651 176.094 -0.596 0.000 1.046 15 V CA 1.606 63.466 62.300 -0.732 0.000 1.053 15 V CB -1.167 29.891 31.823 -1.276 0.000 0.679 15 V HN -0.018 nan 8.190 nan 0.000 0.458 16 Y N 1.133 121.144 120.300 -0.483 0.000 2.181 16 Y HA -0.081 4.476 4.550 0.013 0.000 0.288 16 Y C 2.707 178.652 175.900 0.075 0.000 1.146 16 Y CA 1.084 59.095 58.100 -0.148 0.000 1.164 16 Y CB -1.570 36.710 38.460 -0.300 0.000 0.982 16 Y HN 0.359 nan 8.280 nan 0.000 0.515 17 A N -0.077 122.853 122.820 0.182 0.000 1.902 17 A HA -0.216 4.111 4.320 0.012 0.000 0.217 17 A C 2.288 179.982 177.584 0.183 0.000 1.181 17 A CA 2.018 54.168 52.037 0.189 0.000 0.623 17 A CB -0.530 18.552 19.000 0.137 0.000 0.818 17 A HN 0.294 nan 8.150 nan 0.000 0.443 18 K N -0.952 119.518 120.400 0.116 0.000 2.026 18 K HA -0.155 4.173 4.320 0.012 0.000 0.208 18 K C 1.692 178.508 176.600 0.361 0.000 1.048 18 K CA 1.636 58.014 56.287 0.152 0.000 0.929 18 K CB -0.429 32.093 32.500 0.036 0.000 0.713 18 K HN 0.583 nan 8.250 nan 0.000 0.439 19 W N 0.709 122.166 121.300 0.262 0.000 2.358 19 W HA 0.011 4.679 4.660 0.012 0.000 0.303 19 W C 2.299 179.096 176.519 0.464 0.000 1.208 19 W CA 1.153 58.750 57.345 0.420 0.000 1.274 19 W CB -1.194 28.465 29.460 0.331 0.000 1.138 19 W HN 0.284 nan 8.180 nan 0.000 0.515 20 A N 0.110 123.281 122.820 0.585 0.000 1.877 20 A HA -0.266 4.062 4.320 0.012 0.000 0.216 20 A C 1.790 179.493 177.584 0.198 0.000 1.186 20 A CA 2.336 54.535 52.037 0.269 0.000 0.620 20 A CB -1.133 17.960 19.000 0.154 0.000 0.822 20 A HN 0.298 nan 8.150 nan 0.000 0.443 21 D N -1.172 119.356 120.400 0.213 0.000 2.097 21 D HA -0.128 4.520 4.640 0.012 0.000 0.195 21 D C 1.928 178.328 176.300 0.166 0.000 0.989 21 D CA 2.125 56.216 54.000 0.153 0.000 0.827 21 D CB -0.125 40.761 40.800 0.144 0.000 0.966 21 D HN 0.359 nan 8.370 nan 0.000 0.456 22 T N -0.975 113.744 114.554 0.274 0.000 2.777 22 T HA -0.177 4.181 4.350 0.012 0.000 0.266 22 T C 1.551 176.366 174.700 0.191 0.000 1.040 22 T CA 1.129 63.415 62.100 0.310 0.000 1.141 22 T CB -0.675 68.504 68.868 0.519 0.000 0.868 22 T HN 0.238 nan 8.240 nan 0.000 0.444 23 Y N 1.868 122.065 120.300 -0.172 0.000 2.165 23 Y HA -0.203 4.355 4.550 0.012 0.000 0.286 23 Y C 2.706 178.410 175.900 -0.328 0.000 1.155 23 Y CA 1.519 59.228 58.100 -0.651 0.000 1.164 23 Y CB -0.506 37.536 38.460 -0.696 0.000 0.978 23 Y HN 0.226 nan 8.280 nan 0.000 0.513 24 Q N -0.098 119.613 119.800 -0.149 0.000 2.084 24 Q HA -0.188 4.160 4.340 0.012 0.000 0.202 24 Q C 2.098 178.010 176.000 -0.146 0.000 0.978 24 Q CA 1.544 57.239 55.803 -0.180 0.000 0.844 24 Q CB -0.000 28.690 28.738 -0.080 0.000 0.898 24 Q HN 0.274 nan 8.270 nan 0.000 0.426 25 K N 0.330 120.692 120.400 -0.063 0.000 2.097 25 K HA -0.135 4.192 4.320 0.012 0.000 0.206 25 K C 1.808 178.378 176.600 -0.050 0.000 1.049 25 K CA 1.201 57.471 56.287 -0.028 0.000 0.933 25 K CB 0.030 32.551 32.500 0.035 0.000 0.717 25 K HN 0.379 nan 8.250 nan 0.000 0.442 26 E N -0.291 119.865 120.200 -0.074 0.000 2.250 26 E HA -0.053 4.305 4.350 0.012 0.000 0.192 26 E C 1.731 178.231 176.600 -0.166 0.000 0.986 26 E CA 1.340 57.702 56.400 -0.063 0.000 0.849 26 E CB 0.166 29.892 29.700 0.043 0.000 0.797 26 E HN 0.464 nan 8.360 nan 0.000 0.482 27 T N -4.229 110.124 114.554 -0.336 0.000 2.975 27 T HA 0.382 4.740 4.350 0.012 0.000 0.261 27 T C 1.515 176.022 174.700 -0.321 0.000 0.984 27 T CA 0.776 62.646 62.100 -0.383 0.000 0.911 27 T CB 0.951 69.401 68.868 -0.696 0.000 1.127 27 T HN 0.214 nan 8.240 nan 0.000 0.514 28 G N 2.169 110.796 108.800 -0.287 0.000 2.268 28 G HA2 -0.262 3.706 3.960 0.012 0.000 0.240 28 G HA3 -0.262 3.706 3.960 0.012 0.000 0.240 28 G C 0.061 174.827 174.900 -0.223 0.000 1.010 28 G CA -0.075 44.903 45.100 -0.205 0.000 0.618 28 G HN 0.644 nan 8.290 nan 0.000 0.516 29 N N 1.641 120.135 118.700 -0.343 0.000 2.454 29 N HA 0.311 5.058 4.740 0.012 0.000 0.254 29 N C 0.044 175.443 175.510 -0.185 0.000 1.228 29 N CA 0.706 53.594 53.050 -0.269 0.000 0.900 29 N CB 0.486 38.772 38.487 -0.335 0.000 1.089 29 N HN 0.549 nan 8.380 nan 0.000 0.449 30 K N 1.016 121.346 120.400 -0.116 0.000 2.323 30 K HA 0.484 4.812 4.320 0.012 0.000 0.259 30 K C -0.954 175.582 176.600 -0.106 0.000 0.947 30 K CA -0.729 55.503 56.287 -0.092 0.000 0.819 30 K CB 1.877 34.339 32.500 -0.064 0.000 1.109 30 K HN 0.131 nan 8.250 nan 0.000 0.429 31 V N 3.010 122.838 119.914 -0.143 0.000 2.409 31 V HA 0.227 4.355 4.120 0.012 0.000 0.291 31 V C -0.345 175.722 176.094 -0.045 0.000 1.020 31 V CA -0.924 61.266 62.300 -0.184 0.000 0.848 31 V CB 1.371 32.869 31.823 -0.541 0.000 0.990 31 V HN 0.807 nan 8.190 nan 0.000 0.430 32 N N 3.931 122.628 118.700 -0.005 0.000 2.476 32 N HA 0.315 5.063 4.740 0.012 0.000 0.257 32 N C -1.838 173.710 175.510 0.064 0.000 0.970 32 N CA -0.357 52.709 53.050 0.027 0.000 0.938 32 N CB 1.316 39.794 38.487 -0.015 0.000 1.144 32 N HN 0.694 nan 8.380 nan 0.000 0.500 33 Y N 2.812 123.118 120.300 0.011 0.000 2.335 33 Y HA 0.286 4.843 4.550 0.012 0.000 0.338 33 Y C -0.801 175.129 175.900 0.050 0.000 0.977 33 Y CA -0.553 57.568 58.100 0.035 0.000 1.114 33 Y CB 1.268 39.845 38.460 0.194 0.000 1.182 33 Y HN 0.442 nan 8.280 nan 0.000 0.463 34 Q N 4.097 123.510 119.800 -0.645 0.000 2.340 34 Q HA 0.435 4.783 4.340 0.012 0.000 0.259 34 Q C -0.071 175.594 176.000 -0.558 0.000 0.964 34 Q CA -0.649 54.900 55.803 -0.424 0.000 0.900 34 Q CB 1.664 30.238 28.738 -0.274 0.000 1.228 34 Q HN 0.974 nan 8.270 nan 0.000 0.449 35 G N 3.131 111.810 108.800 -0.202 0.000 2.621 35 G HA2 0.323 4.290 3.960 0.012 0.000 0.306 35 G HA3 0.323 4.290 3.960 0.012 0.000 0.306 35 G C 0.520 175.413 174.900 -0.012 0.000 0.893 35 G CA -0.203 44.893 45.100 -0.008 0.000 1.486 35 G HN 0.836 nan 8.290 nan 0.000 0.477 36 I N 0.397 120.943 120.570 -0.039 0.000 4.154 36 I HA 0.559 4.737 4.170 0.012 0.000 0.334 36 I C 0.737 176.875 176.117 0.036 0.000 1.371 36 I CA -0.165 61.130 61.300 -0.009 0.000 1.110 36 I CB 0.274 38.250 38.000 -0.040 0.000 1.085 36 I HN 0.578 nan 8.210 nan 0.000 0.398 37 G N 1.079 109.922 108.800 0.072 0.000 2.640 37 G HA2 -0.152 3.816 3.960 0.012 0.000 0.686 37 G HA3 -0.152 3.816 3.960 0.012 0.000 0.686 37 G C 0.024 174.986 174.900 0.104 0.000 1.229 37 G CA -0.179 44.980 45.100 0.099 0.000 0.796 37 G HN 0.010 nan 8.290 nan 0.000 0.654 38 S N 0.347 116.121 115.700 0.123 0.000 2.382 38 S HA -0.110 4.367 4.470 0.012 0.000 0.228 38 S C 2.686 177.329 174.600 0.071 0.000 1.027 38 S CA 1.996 60.261 58.200 0.107 0.000 0.991 38 S CB -0.179 63.077 63.200 0.094 0.000 0.823 38 S HN 0.815 nan 8.310 nan 0.000 0.469 39 S N 1.022 116.764 115.700 0.071 0.000 2.356 39 S HA -0.049 4.429 4.470 0.012 0.000 0.223 39 S C 2.210 176.835 174.600 0.041 0.000 1.032 39 S CA 1.155 59.386 58.200 0.052 0.000 1.005 39 S CB -0.821 62.419 63.200 0.066 0.000 0.867 39 S HN 0.659 nan 8.310 nan 0.000 0.449 40 G N 1.197 110.023 108.800 0.043 0.000 2.418 40 G HA2 -0.054 3.914 3.960 0.012 0.000 0.217 40 G HA3 -0.054 3.914 3.960 0.012 0.000 0.217 40 G C 1.484 176.396 174.900 0.020 0.000 1.158 40 G CA 0.931 46.047 45.100 0.026 0.000 0.771 40 G HN 0.558 nan 8.290 nan 0.000 0.545 41 G N 0.530 109.351 108.800 0.034 0.000 2.513 41 G HA2 -0.224 3.744 3.960 0.012 0.000 0.219 41 G HA3 -0.224 3.744 3.960 0.012 0.000 0.219 41 G C 1.788 176.712 174.900 0.041 0.000 1.160 41 G CA 1.415 46.541 45.100 0.043 0.000 0.767 41 G HN 0.341 nan 8.290 nan 0.000 0.571 42 V N 0.624 120.559 119.914 0.034 0.000 2.358 42 V HA -0.146 3.981 4.120 0.012 0.000 0.246 42 V C 2.785 178.891 176.094 0.020 0.000 1.047 42 V CA 2.334 64.645 62.300 0.018 0.000 1.035 42 V CB -0.441 31.383 31.823 0.001 0.000 0.658 42 V HN 0.360 nan 8.190 nan 0.000 0.452 43 K N -0.294 120.120 120.400 0.022 0.000 2.057 43 K HA -0.176 4.152 4.320 0.012 0.000 0.207 43 K C 2.317 178.936 176.600 0.031 0.000 1.049 43 K CA 1.304 57.607 56.287 0.026 0.000 0.931 43 K CB -0.214 32.300 32.500 0.023 0.000 0.714 43 K HN 0.463 nan 8.250 nan 0.000 0.440 44 Q N 0.455 120.269 119.800 0.024 0.000 2.079 44 Q HA -0.148 4.200 4.340 0.012 0.000 0.200 44 Q C 2.292 178.323 176.000 0.052 0.000 0.974 44 Q CA 1.038 56.854 55.803 0.022 0.000 0.840 44 Q CB -0.314 28.420 28.738 -0.008 0.000 0.898 44 Q HN 0.269 nan 8.270 nan 0.000 0.430 45 I N 0.997 121.600 120.570 0.056 0.000 2.315 45 I HA -0.194 3.984 4.170 0.012 0.000 0.248 45 I C 2.043 178.254 176.117 0.157 0.000 1.117 45 I CA 0.977 62.331 61.300 0.090 0.000 1.404 45 I CB -0.202 37.818 38.000 0.033 0.000 1.071 45 I HN 0.072 nan 8.210 nan 0.000 0.419 46 I N 0.336 120.964 120.570 0.097 0.000 2.394 46 I HA -0.191 3.986 4.170 0.012 0.000 0.251 46 I C 2.201 178.408 176.117 0.151 0.000 1.136 46 I CA 1.153 62.534 61.300 0.136 0.000 1.425 46 I CB -0.450 37.593 38.000 0.072 0.000 1.079 46 I HN 0.248 nan 8.210 nan 0.000 0.425 47 A N -0.130 122.751 122.820 0.103 0.000 2.238 47 A HA -0.025 4.302 4.320 0.012 0.000 0.208 47 A C 1.007 178.635 177.584 0.073 0.000 1.177 47 A CA 0.126 52.206 52.037 0.072 0.000 0.804 47 A CB -0.417 18.609 19.000 0.044 0.000 0.823 47 A HN 0.561 nan 8.150 nan 0.000 0.482 48 N N -0.515 118.262 118.700 0.129 0.000 2.693 48 N HA -0.165 4.582 4.740 0.012 0.000 0.249 48 N C 0.812 176.357 175.510 0.058 0.000 1.119 48 N CA 1.446 54.559 53.050 0.106 0.000 0.717 48 N CB -1.474 37.015 38.487 0.004 0.000 1.071 48 N HN 0.784 nan 8.380 nan 0.000 0.555 49 T N -3.176 111.406 114.554 0.047 0.000 3.169 49 T HA 0.349 4.706 4.350 0.012 0.000 0.250 49 T C 0.819 175.519 174.700 0.000 0.000 1.111 49 T CA 0.563 62.673 62.100 0.016 0.000 1.010 49 T CB 0.097 68.968 68.868 0.005 0.000 0.984 49 T HN 0.198 nan 8.240 nan 0.000 0.537 50 V N -3.461 116.462 119.914 0.016 0.000 3.216 50 V HA 0.508 4.635 4.120 0.012 0.000 0.302 50 V C -0.377 175.743 176.094 0.043 0.000 1.286 50 V CA -1.046 61.240 62.300 -0.022 0.000 1.048 50 V CB 1.838 33.600 31.823 -0.103 0.000 1.081 50 V HN -0.091 nan 8.190 nan 0.000 0.442 51 D N 0.765 121.188 120.400 0.038 0.000 2.194 51 D HA 0.147 4.794 4.640 0.012 0.000 0.204 51 D C 0.186 176.686 176.300 0.333 0.000 0.964 51 D CA 2.156 56.264 54.000 0.181 0.000 0.846 51 D CB 0.236 41.169 40.800 0.222 0.000 0.962 51 D HN 0.679 nan 8.370 nan 0.000 0.490 52 F N -1.392 118.660 119.950 0.170 0.000 2.628 52 F HA 0.644 5.178 4.527 0.012 0.000 0.309 52 F C -0.274 175.625 175.800 0.166 0.000 1.108 52 F CA -1.453 56.657 58.000 0.184 0.000 0.971 52 F CB 1.193 40.349 39.000 0.261 0.000 1.279 52 F HN -0.212 nan 8.300 nan 0.000 0.441 53 G N 0.710 109.678 108.800 0.280 0.000 2.410 53 G HA2 0.736 4.703 3.960 0.012 0.000 0.330 53 G HA3 0.736 4.703 3.960 0.012 0.000 0.330 53 G C -1.680 173.403 174.900 0.305 0.000 1.142 53 G CA -0.729 44.482 45.100 0.186 0.000 0.902 53 G HN 1.207 nan 8.290 nan 0.000 0.491 54 A N 0.430 123.437 122.820 0.310 0.000 2.353 54 A HA 0.781 5.108 4.320 0.012 0.000 0.299 54 A C -0.351 177.386 177.584 0.254 0.000 1.089 54 A CA -0.529 51.727 52.037 0.365 0.000 0.736 54 A CB 1.801 21.199 19.000 0.664 0.000 1.195 54 A HN 1.247 nan 8.150 nan 0.000 0.447 55 S N 0.964 116.780 115.700 0.194 0.000 2.541 55 S HA 0.455 4.933 4.470 0.012 0.000 0.280 55 S C -0.326 174.367 174.600 0.154 0.000 1.112 55 S CA -0.596 57.686 58.200 0.137 0.000 0.925 55 S CB 1.217 64.453 63.200 0.060 0.000 1.067 55 S HN 0.607 nan 8.310 nan 0.000 0.479 56 D N 2.362 122.803 120.400 0.068 0.000 2.249 56 D HA 0.137 4.784 4.640 0.012 0.000 0.205 56 D C 0.868 177.235 176.300 0.112 0.000 0.962 56 D CA 0.500 54.493 54.000 -0.013 0.000 0.860 56 D CB -0.041 40.614 40.800 -0.242 0.000 0.955 56 D HN 0.579 nan 8.370 nan 0.000 0.505 57 A N 2.929 125.709 122.820 -0.065 0.000 2.362 57 A HA 0.389 4.716 4.320 0.012 0.000 0.276 57 A C -2.237 175.139 177.584 -0.346 0.000 1.153 57 A CA -1.112 50.648 52.037 -0.462 0.000 0.813 57 A CB 0.414 18.851 19.000 -0.939 0.000 1.081 57 A HN -0.076 nan 8.150 nan 0.000 0.507 58 P HA 0.310 nan 4.420 nan 0.000 0.277 58 P C -0.822 176.221 177.300 -0.427 0.000 1.240 58 P CA -0.385 62.318 63.100 -0.661 0.000 0.798 58 P CB 0.869 32.057 31.700 -0.854 0.000 0.979 59 L N 1.936 122.937 121.223 -0.371 0.000 2.375 59 L HA 0.233 4.581 4.340 0.012 0.000 0.271 59 L C 1.271 178.021 176.870 -0.200 0.000 1.107 59 L CA 0.178 54.879 54.840 -0.230 0.000 0.806 59 L CB 0.409 42.366 42.059 -0.169 0.000 1.146 59 L HN 0.500 nan 8.230 nan 0.000 0.447 60 S N 0.686 116.307 115.700 -0.133 0.000 2.589 60 S HA 0.097 4.574 4.470 0.012 0.000 0.265 60 S C 0.719 175.269 174.600 -0.083 0.000 1.342 60 S CA -0.577 57.564 58.200 -0.098 0.000 1.005 60 S CB 0.546 63.708 63.200 -0.062 0.000 0.909 60 S HN 0.589 nan 8.310 nan 0.000 0.555 61 D N 0.754 121.115 120.400 -0.064 0.000 2.123 61 D HA -0.138 4.509 4.640 0.012 0.000 0.196 61 D C 1.812 178.098 176.300 -0.024 0.000 0.992 61 D CA 1.759 55.733 54.000 -0.044 0.000 0.833 61 D CB -0.406 40.374 40.800 -0.034 0.000 0.954 61 D HN 0.887 nan 8.370 nan 0.000 0.455 62 E N 0.564 120.751 120.200 -0.022 0.000 2.077 62 E HA -0.241 4.117 4.350 0.012 0.000 0.193 62 E C 1.906 178.500 176.600 -0.010 0.000 0.989 62 E CA 1.282 57.676 56.400 -0.010 0.000 0.800 62 E CB 0.103 29.797 29.700 -0.010 0.000 0.746 62 E HN -0.066 nan 8.360 nan 0.000 0.452 63 K N 0.621 121.007 120.400 -0.024 0.000 2.097 63 K HA -0.104 4.224 4.320 0.012 0.000 0.206 63 K C 2.030 178.619 176.600 -0.018 0.000 1.049 63 K CA 1.204 57.477 56.287 -0.024 0.000 0.933 63 K CB -0.317 32.157 32.500 -0.043 0.000 0.717 63 K HN 0.211 nan 8.250 nan 0.000 0.442 64 L N -0.043 121.164 121.223 -0.027 0.000 2.017 64 L HA -0.132 4.215 4.340 0.012 0.000 0.208 64 L C 2.503 179.389 176.870 0.027 0.000 1.073 64 L CA 1.378 56.212 54.840 -0.011 0.000 0.745 64 L CB -0.724 41.321 42.059 -0.022 0.000 0.894 64 L HN 0.310 nan 8.230 nan 0.000 0.432 65 A N -0.505 122.333 122.820 0.029 0.000 1.940 65 A HA -0.253 4.074 4.320 0.012 0.000 0.219 65 A C 2.191 179.802 177.584 0.045 0.000 1.176 65 A CA 1.585 53.650 52.037 0.046 0.000 0.631 65 A CB -0.479 18.544 19.000 0.037 0.000 0.814 65 A HN 0.514 nan 8.150 nan 0.000 0.446 66 Q N -0.840 118.979 119.800 0.031 0.000 2.167 66 Q HA -0.124 4.223 4.340 0.012 0.000 0.202 66 Q C 1.100 177.127 176.000 0.045 0.000 0.970 66 Q CA 1.219 57.041 55.803 0.033 0.000 0.855 66 Q CB -0.042 28.709 28.738 0.020 0.000 0.911 66 Q HN 0.582 nan 8.270 nan 0.000 0.438 67 E N -0.770 119.458 120.200 0.047 0.000 2.474 67 E HA 0.093 4.450 4.350 0.012 0.000 0.195 67 E C 0.706 177.367 176.600 0.103 0.000 1.039 67 E CA 0.460 56.899 56.400 0.066 0.000 0.881 67 E CB 0.887 30.609 29.700 0.036 0.000 0.970 67 E HN 0.437 nan 8.360 nan 0.000 0.486 68 G N 1.874 110.734 108.800 0.100 0.000 2.221 68 G HA2 -0.290 3.677 3.960 0.012 0.000 0.265 68 G HA3 -0.290 3.677 3.960 0.012 0.000 0.265 68 G C 0.120 175.106 174.900 0.143 0.000 1.041 68 G CA 0.458 45.641 45.100 0.139 0.000 0.807 68 G HN 0.191 nan 8.290 nan 0.000 0.502 69 L N -1.315 119.959 121.223 0.085 0.000 2.352 69 L HA 0.876 5.224 4.340 0.012 0.000 0.269 69 L C 0.061 177.038 176.870 0.179 0.000 1.034 69 L CA -1.354 53.524 54.840 0.063 0.000 0.806 69 L CB 1.557 43.592 42.059 -0.040 0.000 1.244 69 L HN 0.117 nan 8.230 nan 0.000 0.447 70 F N 1.475 121.483 119.950 0.096 0.000 2.540 70 F HA 0.462 4.996 4.527 0.011 0.000 0.317 70 F C -0.511 175.425 175.800 0.226 0.000 1.104 70 F CA -0.355 57.755 58.000 0.184 0.000 0.913 70 F CB 1.742 40.888 39.000 0.243 0.000 1.170 70 F HN 0.416 nan 8.300 nan 0.000 0.450 71 Q N 6.498 125.899 119.800 -0.666 0.000 2.340 71 Q HA 0.568 4.915 4.340 0.012 0.000 0.268 71 Q C -2.010 173.824 176.000 -0.276 0.000 1.031 71 Q CA -0.778 54.825 55.803 -0.333 0.000 0.804 71 Q CB 1.938 30.517 28.738 -0.266 0.000 1.286 71 Q HN 0.641 nan 8.270 nan 0.000 0.448 72 F N 1.918 121.787 119.950 -0.134 0.000 2.578 72 F HA 0.789 5.323 4.527 0.012 0.000 0.311 72 F C -2.906 172.819 175.800 -0.125 0.000 1.094 72 F CA -2.736 55.133 58.000 -0.219 0.000 0.923 72 F CB 1.254 40.185 39.000 -0.114 0.000 1.230 72 F HN 0.306 nan 8.300 nan 0.000 0.450 73 P HA 0.276 nan 4.420 nan 0.000 0.279 73 P C -0.235 176.965 177.300 -0.167 0.000 1.252 73 P CA -0.139 62.728 63.100 -0.388 0.000 0.811 73 P CB 2.218 33.649 31.700 -0.448 0.000 1.035 74 T N -1.069 113.409 114.554 -0.127 0.000 3.182 74 T HA 0.271 4.629 4.350 0.012 0.000 0.244 74 T C 0.942 175.762 174.700 0.201 0.000 0.981 74 T CA 0.538 62.727 62.100 0.150 0.000 1.182 74 T CB -0.499 68.509 68.868 0.234 0.000 1.043 74 T HN 0.426 nan 8.240 nan 0.000 0.424 75 V N -1.151 118.818 119.914 0.093 0.000 3.167 75 V HA 0.745 4.872 4.120 0.012 0.000 0.310 75 V C -1.481 174.696 176.094 0.138 0.000 1.207 75 V CA -1.713 60.660 62.300 0.122 0.000 1.059 75 V CB 1.979 33.836 31.823 0.057 0.000 1.079 75 V HN 0.408 nan 8.190 nan 0.000 0.446 76 I N 1.241 121.944 120.570 0.223 0.000 2.406 76 I HA 0.781 4.959 4.170 0.012 0.000 0.290 76 I C 0.601 176.891 176.117 0.289 0.000 0.999 76 I CA -0.158 61.297 61.300 0.258 0.000 1.124 76 I CB 1.476 39.630 38.000 0.257 0.000 1.289 76 I HN 1.028 nan 8.210 nan 0.000 0.441 77 G N 3.482 112.440 108.800 0.264 0.000 3.140 77 G HA2 0.845 4.812 3.960 0.012 0.000 0.271 77 G HA3 0.845 4.812 3.960 0.012 0.000 0.271 77 G C -1.022 173.443 174.900 -0.724 0.000 1.370 77 G CA -0.923 44.035 45.100 -0.238 0.000 1.014 77 G HN 0.750 nan 8.290 nan 0.000 0.541 78 G N -1.640 106.349 108.800 -1.352 0.000 2.706 78 G HA2 0.551 4.518 3.960 0.012 0.000 0.297 78 G HA3 0.551 4.518 3.960 0.012 0.000 0.297 78 G C -1.518 173.107 174.900 -0.458 0.000 1.403 78 G CA -0.358 44.087 45.100 -1.092 0.000 0.954 78 G HN 0.737 nan 8.290 nan 0.000 0.500 79 V N 1.351 121.305 119.914 0.066 0.000 2.439 79 V HA 0.656 4.784 4.120 0.012 0.000 0.282 79 V C 0.632 176.922 176.094 0.327 0.000 1.039 79 V CA -0.474 61.938 62.300 0.186 0.000 0.913 79 V CB 1.031 33.034 31.823 0.299 0.000 0.983 79 V HN 0.942 nan 8.190 nan 0.000 0.460 80 V N 3.630 123.675 119.914 0.218 0.000 3.113 80 V HA 0.648 4.775 4.120 0.012 0.000 0.316 80 V C -0.872 175.386 176.094 0.273 0.000 1.125 80 V CA -1.014 61.466 62.300 0.300 0.000 1.026 80 V CB 2.357 34.243 31.823 0.105 0.000 1.080 80 V HN 0.504 nan 8.190 nan 0.000 0.444 81 L N 2.861 124.283 121.223 0.331 0.000 2.264 81 L HA 0.671 5.019 4.340 0.012 0.000 0.287 81 L C 0.637 177.669 176.870 0.270 0.000 1.039 81 L CA -0.082 54.933 54.840 0.292 0.000 0.829 81 L CB 0.447 42.714 42.059 0.346 0.000 1.211 81 L HN 1.058 nan 8.230 nan 0.000 0.427 82 A N 4.534 127.473 122.820 0.199 0.000 2.401 82 A HA 0.628 4.956 4.320 0.012 0.000 0.259 82 A C 0.025 177.685 177.584 0.126 0.000 1.103 82 A CA -0.318 51.816 52.037 0.162 0.000 0.789 82 A CB 0.788 19.852 19.000 0.107 0.000 1.035 82 A HN 0.562 nan 8.150 nan 0.000 0.491 83 V N 0.113 120.065 119.914 0.063 0.000 2.962 83 V HA 0.730 4.857 4.120 0.012 0.000 0.313 83 V C -0.646 175.407 176.094 -0.069 0.000 1.099 83 V CA -1.074 61.223 62.300 -0.006 0.000 0.971 83 V CB 2.221 33.961 31.823 -0.138 0.000 1.028 83 V HN 0.788 nan 8.190 nan 0.000 0.430 84 N N 2.478 121.130 118.700 -0.080 0.000 2.746 84 N HA 0.515 5.262 4.740 0.012 0.000 0.250 84 N C -1.306 174.104 175.510 -0.167 0.000 1.146 84 N CA -0.410 52.591 53.050 -0.080 0.000 0.828 84 N CB 0.472 38.958 38.487 -0.002 0.000 1.158 84 N HN 0.841 nan 8.380 nan 0.000 0.519 85 I N 3.936 124.345 120.570 -0.269 0.000 2.420 85 I HA 0.340 4.517 4.170 0.012 0.000 0.282 85 I C -1.980 174.014 176.117 -0.204 0.000 1.019 85 I CA -1.987 59.095 61.300 -0.363 0.000 1.130 85 I CB 2.043 39.664 38.000 -0.633 0.000 1.262 85 I HN 0.211 nan 8.210 nan 0.000 0.454 86 P HA 0.025 nan 4.420 nan 0.000 0.264 86 P C 0.752 178.005 177.300 -0.078 0.000 1.193 86 P CA 0.660 63.713 63.100 -0.078 0.000 0.763 86 P CB 0.891 32.566 31.700 -0.041 0.000 0.810 87 G N 1.133 109.892 108.800 -0.068 0.000 2.136 87 G HA2 -0.202 3.765 3.960 0.012 0.000 0.242 87 G HA3 -0.202 3.765 3.960 0.012 0.000 0.242 87 G C -0.460 174.396 174.900 -0.073 0.000 0.989 87 G CA -0.159 44.906 45.100 -0.059 0.000 0.682 87 G HN 0.539 nan 8.290 nan 0.000 0.522 88 L N 0.380 121.543 121.223 -0.100 0.000 2.401 88 L HA 0.704 5.051 4.340 0.012 0.000 0.266 88 L C 0.361 177.161 176.870 -0.118 0.000 0.991 88 L CA -0.949 53.822 54.840 -0.114 0.000 0.818 88 L CB 1.753 43.716 42.059 -0.160 0.000 1.321 88 L HN 0.320 nan 8.230 nan 0.000 0.413 89 K N 0.583 120.917 120.400 -0.111 0.000 2.245 89 K HA 0.585 4.912 4.320 0.012 0.000 0.234 89 K C -0.253 176.245 176.600 -0.171 0.000 1.021 89 K CA -0.678 55.534 56.287 -0.126 0.000 0.898 89 K CB 1.433 33.873 32.500 -0.101 0.000 1.163 89 K HN 0.373 nan 8.250 nan 0.000 0.459 90 S N -0.709 114.854 115.700 -0.229 0.000 2.516 90 S HA 0.328 4.806 4.470 0.012 0.000 0.282 90 S C 0.993 175.376 174.600 -0.362 0.000 1.286 90 S CA 1.147 59.109 58.200 -0.397 0.000 1.066 90 S CB -0.807 62.045 63.200 -0.580 0.000 0.884 90 S HN 0.966 nan 8.310 nan 0.000 0.491 91 G N 4.078 112.684 108.800 -0.324 0.000 2.195 91 G HA2 -0.201 3.766 3.960 0.012 0.000 0.246 91 G HA3 -0.201 3.766 3.960 0.012 0.000 0.246 91 G C 0.673 175.556 174.900 -0.028 0.000 0.984 91 G CA 0.484 45.519 45.100 -0.109 0.000 0.633 91 G HN 0.683 nan 8.290 nan 0.000 0.525 92 E N -0.721 119.444 120.200 -0.058 0.000 2.072 92 E HA 0.111 4.469 4.350 0.012 0.000 0.190 92 E C 1.299 177.902 176.600 0.004 0.000 0.982 92 E CA 0.534 56.917 56.400 -0.028 0.000 0.803 92 E CB 0.212 29.881 29.700 -0.052 0.000 0.755 92 E HN 0.483 nan 8.360 nan 0.000 0.453 93 L N 1.545 122.770 121.223 0.002 0.000 2.349 93 L HA 0.117 4.465 4.340 0.012 0.000 0.275 93 L C -0.701 176.228 176.870 0.097 0.000 1.115 93 L CA -0.117 54.748 54.840 0.042 0.000 0.820 93 L CB 1.288 43.355 42.059 0.013 0.000 1.135 93 L HN -0.283 nan 8.230 nan 0.000 0.445 94 V N 6.493 126.471 119.914 0.107 0.000 2.448 94 V HA 0.497 4.625 4.120 0.012 0.000 0.295 94 V C -0.066 176.107 176.094 0.132 0.000 1.025 94 V CA -0.505 61.867 62.300 0.119 0.000 0.859 94 V CB 1.587 33.464 31.823 0.090 0.000 0.988 94 V HN 0.641 nan 8.190 nan 0.000 0.431 95 L N 4.161 125.468 121.223 0.140 0.000 2.333 95 L HA 0.728 5.076 4.340 0.012 0.000 0.263 95 L C -0.804 176.122 176.870 0.094 0.000 1.014 95 L CA -0.731 54.192 54.840 0.138 0.000 0.820 95 L CB 2.408 44.581 42.059 0.190 0.000 1.352 95 L HN 0.749 nan 8.230 nan 0.000 0.421 96 D N -0.083 120.364 120.400 0.078 0.000 2.414 96 D HA 0.272 4.920 4.640 0.012 0.000 0.241 96 D C 0.827 177.162 176.300 0.058 0.000 1.008 96 D CA -0.423 53.608 54.000 0.052 0.000 1.001 96 D CB 1.505 42.322 40.800 0.028 0.000 1.277 96 D HN 0.499 nan 8.370 nan 0.000 0.538 97 G N 0.038 108.863 108.800 0.042 0.000 2.440 97 G HA2 -0.341 3.627 3.960 0.012 0.000 0.218 97 G HA3 -0.341 3.627 3.960 0.012 0.000 0.218 97 G C 1.374 176.203 174.900 -0.118 0.000 1.154 97 G CA 1.448 46.522 45.100 -0.042 0.000 0.767 97 G HN 0.589 nan 8.290 nan 0.000 0.552 98 K N 0.350 120.698 120.400 -0.087 0.000 2.063 98 K HA -0.061 4.267 4.320 0.012 0.000 0.208 98 K C 2.485 179.069 176.600 -0.026 0.000 1.048 98 K CA 2.085 58.330 56.287 -0.069 0.000 0.928 98 K CB -0.734 31.739 32.500 -0.045 0.000 0.713 98 K HN 0.256 nan 8.250 nan 0.000 0.442 99 T N 1.232 115.790 114.554 0.007 0.000 2.857 99 T HA -0.079 4.278 4.350 0.012 0.000 0.266 99 T C 1.550 176.289 174.700 0.065 0.000 1.048 99 T CA 1.079 63.202 62.100 0.037 0.000 1.139 99 T CB -0.268 68.633 68.868 0.055 0.000 0.874 99 T HN 0.143 nan 8.240 nan 0.000 0.455 100 L N 1.831 123.103 121.223 0.081 0.000 2.012 100 L HA 0.076 4.424 4.340 0.012 0.000 0.210 100 L C 2.573 179.503 176.870 0.101 0.000 1.073 100 L CA 2.052 56.981 54.840 0.147 0.000 0.748 100 L CB -1.291 40.853 42.059 0.141 0.000 0.891 100 L HN 0.292 nan 8.230 nan 0.000 0.431 101 G N -1.259 107.503 108.800 -0.064 0.000 2.440 101 G HA2 -0.286 3.682 3.960 0.012 0.000 0.218 101 G HA3 -0.286 3.682 3.960 0.012 0.000 0.218 101 G C 1.280 176.242 174.900 0.103 0.000 1.154 101 G CA 0.899 45.932 45.100 -0.112 0.000 0.767 101 G HN 0.431 nan 8.290 nan 0.000 0.552 102 D N 0.385 120.834 120.400 0.081 0.000 2.178 102 D HA -0.031 4.617 4.640 0.012 0.000 0.202 102 D C 2.505 178.857 176.300 0.086 0.000 0.974 102 D CA 0.306 54.360 54.000 0.089 0.000 0.841 102 D CB -0.102 40.724 40.800 0.043 0.000 0.953 102 D HN 0.369 nan 8.370 nan 0.000 0.478 103 I N -0.191 120.425 120.570 0.078 0.000 2.179 103 I HA -0.291 3.886 4.170 0.012 0.000 0.242 103 I C 1.907 178.034 176.117 0.016 0.000 1.088 103 I CA 0.973 62.272 61.300 -0.002 0.000 1.357 103 I CB -0.155 37.839 38.000 -0.009 0.000 1.051 103 I HN -0.007 nan 8.210 nan 0.000 0.409 104 Y N 0.278 120.654 120.300 0.127 0.000 2.421 104 Y HA -0.090 4.468 4.550 0.013 0.000 0.292 104 Y C 2.132 178.290 175.900 0.431 0.000 1.136 104 Y CA 0.972 59.237 58.100 0.276 0.000 1.255 104 Y CB -0.184 38.397 38.460 0.202 0.000 0.991 104 Y HN 0.117 nan 8.280 nan 0.000 0.552 105 L N -1.396 120.080 121.223 0.421 0.000 2.554 105 L HA 0.094 4.442 4.340 0.012 0.000 0.226 105 L C 1.781 178.751 176.870 0.167 0.000 1.137 105 L CA 0.829 55.871 54.840 0.337 0.000 0.863 105 L CB -0.462 41.758 42.059 0.268 0.000 0.985 105 L HN 0.393 nan 8.230 nan 0.000 0.451 106 G N 0.056 108.917 108.800 0.102 0.000 2.148 106 G HA2 -0.320 3.647 3.960 0.012 0.000 0.254 106 G HA3 -0.320 3.647 3.960 0.012 0.000 0.254 106 G C 0.980 175.883 174.900 0.005 0.000 0.981 106 G CA 0.576 45.690 45.100 0.023 0.000 0.670 106 G HN 0.378 nan 8.290 nan 0.000 0.528 107 K N -0.763 119.649 120.400 0.020 0.000 2.243 107 K HA 0.284 4.611 4.320 0.012 0.000 0.201 107 K C 0.943 177.529 176.600 -0.024 0.000 1.051 107 K CA 0.614 56.905 56.287 0.006 0.000 0.970 107 K CB 0.425 32.940 32.500 0.024 0.000 0.755 107 K HN 0.490 nan 8.250 nan 0.000 0.465 108 I N 1.992 122.532 120.570 -0.051 0.000 2.355 108 I HA 0.087 4.264 4.170 0.012 0.000 0.288 108 I C 0.653 176.673 176.117 -0.162 0.000 0.999 108 I CA -0.346 60.897 61.300 -0.095 0.000 1.163 108 I CB 1.527 39.468 38.000 -0.099 0.000 1.316 108 I HN -0.054 nan 8.210 nan 0.000 0.454 109 K N 4.929 125.237 120.400 -0.153 0.000 2.360 109 K HA 0.293 4.621 4.320 0.012 0.000 0.196 109 K C 0.015 176.474 176.600 -0.235 0.000 1.049 109 K CA 0.009 56.188 56.287 -0.179 0.000 1.049 109 K CB 0.611 33.049 32.500 -0.103 0.000 0.881 109 K HN 0.380 nan 8.250 nan 0.000 0.542 110 K N 0.013 120.275 120.400 -0.231 0.000 2.385 110 K HA 0.183 4.511 4.320 0.012 0.000 0.248 110 K C 0.139 176.596 176.600 -0.239 0.000 0.955 110 K CA -0.592 55.577 56.287 -0.197 0.000 0.816 110 K CB 1.037 33.509 32.500 -0.047 0.000 1.250 110 K HN -0.028 nan 8.250 nan 0.000 0.434 111 W N 1.289 122.599 121.300 0.017 0.000 2.611 111 W HA -0.125 4.543 4.660 0.012 0.000 0.251 111 W C 0.942 177.474 176.519 0.022 0.000 1.265 111 W CA 0.797 58.155 57.345 0.022 0.000 1.295 111 W CB 0.315 29.787 29.460 0.020 0.000 1.129 111 W HN 0.625 nan 8.180 nan 0.000 0.630 112 D N -1.003 119.514 120.400 0.195 0.000 2.463 112 D HA 0.004 4.652 4.640 0.012 0.000 0.224 112 D C -0.498 175.847 176.300 0.075 0.000 1.174 112 D CA -0.315 53.766 54.000 0.134 0.000 0.829 112 D CB -0.909 39.955 40.800 0.107 0.000 0.993 112 D HN 0.005 nan 8.370 nan 0.000 0.497 113 D N 0.927 121.355 120.400 0.046 0.000 2.472 113 D HA -0.081 4.566 4.640 0.012 0.000 0.237 113 D C 1.399 177.720 176.300 0.035 0.000 1.141 113 D CA 0.060 54.071 54.000 0.017 0.000 0.875 113 D CB 1.029 41.818 40.800 -0.019 0.000 1.192 113 D HN 0.145 nan 8.370 nan 0.000 0.450 114 E N 2.824 123.039 120.200 0.025 0.000 2.169 114 E HA -0.347 4.010 4.350 0.012 0.000 0.202 114 E C 1.697 178.316 176.600 0.032 0.000 1.016 114 E CA 1.502 57.919 56.400 0.028 0.000 0.817 114 E CB -0.100 29.612 29.700 0.019 0.000 0.736 114 E HN 0.612 nan 8.360 nan 0.000 0.462 115 A N 0.577 123.414 122.820 0.028 0.000 1.902 115 A HA -0.150 4.178 4.320 0.012 0.000 0.217 115 A C 2.142 179.757 177.584 0.052 0.000 1.181 115 A CA 1.496 53.552 52.037 0.032 0.000 0.623 115 A CB -0.469 18.545 19.000 0.022 0.000 0.818 115 A HN 0.366 nan 8.150 nan 0.000 0.443 116 I N -0.601 120.010 120.570 0.069 0.000 2.500 116 I HA -0.134 4.043 4.170 0.012 0.000 0.252 116 I C 2.876 179.053 176.117 0.100 0.000 1.142 116 I CA 0.704 62.070 61.300 0.110 0.000 1.451 116 I CB -0.262 37.840 38.000 0.170 0.000 1.093 116 I HN 0.325 nan 8.210 nan 0.000 0.430 117 A N 1.301 124.170 122.820 0.081 0.000 1.883 117 A HA -0.231 4.096 4.320 0.012 0.000 0.217 117 A C 2.299 179.915 177.584 0.054 0.000 1.186 117 A CA 1.678 53.755 52.037 0.066 0.000 0.624 117 A CB -0.461 18.572 19.000 0.054 0.000 0.822 117 A HN 0.315 nan 8.150 nan 0.000 0.444 118 K N -0.564 119.864 120.400 0.047 0.000 2.147 118 K HA -0.031 4.297 4.320 0.012 0.000 0.205 118 K C 1.585 178.210 176.600 0.041 0.000 1.049 118 K CA 1.269 57.579 56.287 0.038 0.000 0.936 118 K CB -0.313 32.206 32.500 0.032 0.000 0.722 118 K HN 0.489 nan 8.250 nan 0.000 0.446 119 L N 0.493 121.748 121.223 0.053 0.000 2.446 119 L HA -0.007 4.341 4.340 0.012 0.000 0.219 119 L C 0.387 177.291 176.870 0.056 0.000 1.116 119 L CA 0.411 55.284 54.840 0.055 0.000 0.844 119 L CB 0.050 42.150 42.059 0.068 0.000 0.970 119 L HN 0.113 nan 8.230 nan 0.000 0.457 120 N N -0.153 118.582 118.700 0.059 0.000 2.844 120 N HA 0.183 4.930 4.740 0.012 0.000 0.268 120 N C -2.084 173.452 175.510 0.043 0.000 1.574 120 N CA -0.875 52.207 53.050 0.053 0.000 0.838 120 N CB 1.409 39.934 38.487 0.063 0.000 1.177 120 N HN -0.091 nan 8.380 nan 0.000 0.495 121 P HA -0.110 nan 4.420 nan 0.000 0.214 121 P C 1.544 178.858 177.300 0.024 0.000 1.163 121 P CA 1.236 64.353 63.100 0.028 0.000 0.889 121 P CB 0.206 31.920 31.700 0.024 0.000 0.790 122 G N -1.198 107.615 108.800 0.022 0.000 2.776 122 G HA2 -0.007 3.960 3.960 0.012 0.000 0.209 122 G HA3 -0.007 3.960 3.960 0.012 0.000 0.209 122 G C 0.350 175.259 174.900 0.016 0.000 1.145 122 G CA -0.077 45.033 45.100 0.017 0.000 0.791 122 G HN 0.200 nan 8.290 nan 0.000 0.530 123 L N 0.408 121.644 121.223 0.022 0.000 2.326 123 L HA 0.302 4.650 4.340 0.012 0.000 0.278 123 L C 0.274 177.158 176.870 0.024 0.000 1.092 123 L CA -0.388 54.464 54.840 0.021 0.000 0.810 123 L CB 1.483 43.558 42.059 0.027 0.000 1.153 123 L HN -0.050 nan 8.230 nan 0.000 0.439 124 K N 4.282 124.691 120.400 0.015 0.000 2.265 124 K HA 0.279 4.606 4.320 0.012 0.000 0.242 124 K C -1.063 175.549 176.600 0.020 0.000 1.137 124 K CA -0.738 55.559 56.287 0.017 0.000 1.082 124 K CB 0.310 32.814 32.500 0.008 0.000 1.731 124 K HN 0.259 nan 8.250 nan 0.000 0.392 125 L N 4.203 125.452 121.223 0.042 0.000 2.367 125 L HA 0.233 4.580 4.340 0.012 0.000 0.275 125 L C -1.652 175.266 176.870 0.081 0.000 1.129 125 L CA -2.121 52.760 54.840 0.068 0.000 0.839 125 L CB -0.342 41.789 42.059 0.118 0.000 1.133 125 L HN 0.381 nan 8.230 nan 0.000 0.453 126 P HA 0.185 nan 4.420 nan 0.000 0.276 126 P C -0.469 176.915 177.300 0.141 0.000 1.244 126 P CA -0.565 62.590 63.100 0.092 0.000 0.801 126 P CB 0.797 32.537 31.700 0.067 0.000 1.006 127 S N -0.542 115.220 115.700 0.104 0.000 3.324 127 S HA 0.173 4.650 4.470 0.012 0.000 0.229 127 S C 0.423 175.088 174.600 0.107 0.000 1.417 127 S CA -0.528 57.729 58.200 0.096 0.000 1.211 127 S CB -0.618 62.618 63.200 0.060 0.000 1.157 127 S HN 0.482 nan 8.310 nan 0.000 0.491 128 Q N 1.724 121.631 119.800 0.177 0.000 2.227 128 Q HA 0.385 4.733 4.340 0.012 0.000 0.245 128 Q C -0.688 175.425 176.000 0.189 0.000 0.926 128 Q CA -0.354 55.571 55.803 0.203 0.000 0.895 128 Q CB 0.628 29.533 28.738 0.279 0.000 1.230 128 Q HN 0.577 nan 8.270 nan 0.000 0.450 129 N N 2.127 120.899 118.700 0.120 0.000 2.530 129 N HA 0.273 5.021 4.740 0.012 0.000 0.273 129 N C -0.733 174.780 175.510 0.005 0.000 1.173 129 N CA -0.239 52.822 53.050 0.018 0.000 0.967 129 N CB 0.697 39.192 38.487 0.013 0.000 1.109 129 N HN 0.523 nan 8.380 nan 0.000 0.453 130 I N 1.688 122.125 120.570 -0.222 0.000 2.352 130 I HA 0.205 4.382 4.170 0.012 0.000 0.290 130 I C 0.107 176.156 176.117 -0.113 0.000 1.036 130 I CA -0.431 60.674 61.300 -0.325 0.000 1.336 130 I CB 0.813 38.400 38.000 -0.689 0.000 1.407 130 I HN 0.529 nan 8.210 nan 0.000 0.497 131 A N 7.562 130.394 122.820 0.020 0.000 2.444 131 A HA 0.505 4.833 4.320 0.012 0.000 0.332 131 A C -0.235 177.294 177.584 -0.093 0.000 1.430 131 A CA -0.436 51.586 52.037 -0.025 0.000 0.975 131 A CB 0.158 19.179 19.000 0.034 0.000 1.147 131 A HN 0.481 nan 8.150 nan 0.000 0.524 132 V N 3.263 123.065 119.914 -0.186 0.000 2.555 132 V HA 0.265 4.393 4.120 0.012 0.000 0.286 132 V C 0.187 176.102 176.094 -0.299 0.000 1.044 132 V CA 0.039 62.165 62.300 -0.290 0.000 1.026 132 V CB 1.236 32.800 31.823 -0.432 0.000 0.981 132 V HN 0.565 nan 8.190 nan 0.000 0.480 133 V N 6.088 125.838 119.914 -0.273 0.000 2.604 133 V HA 0.816 4.944 4.120 0.012 0.000 0.305 133 V C -0.219 175.701 176.094 -0.289 0.000 1.043 133 V CA -0.823 61.253 62.300 -0.373 0.000 0.888 133 V CB 2.043 33.613 31.823 -0.421 0.000 0.995 133 V HN 1.093 nan 8.190 nan 0.000 0.429 134 R N 2.793 123.040 120.500 -0.422 0.000 2.831 134 R HA 0.687 5.034 4.340 0.012 0.000 0.266 134 R C -0.895 175.104 176.300 -0.501 0.000 1.051 134 R CA -1.051 54.723 56.100 -0.543 0.000 0.943 134 R CB 0.665 30.386 30.300 -0.966 0.000 1.228 134 R HN 0.360 nan 8.270 nan 0.000 0.467 135 R N 0.234 120.516 120.500 -0.363 0.000 2.491 135 R HA 0.331 4.679 4.340 0.012 0.000 0.283 135 R C 0.651 176.937 176.300 -0.022 0.000 1.072 135 R CA 0.446 56.476 56.100 -0.117 0.000 1.048 135 R CB 1.034 31.392 30.300 0.097 0.000 0.983 135 R HN 0.921 nan 8.270 nan 0.000 0.450 136 A N 3.315 126.142 122.820 0.011 0.000 1.854 136 A HA 0.053 4.380 4.320 0.012 0.000 0.214 136 A C 1.214 178.882 177.584 0.139 0.000 1.192 136 A CA 1.573 53.650 52.037 0.067 0.000 0.611 136 A CB -0.362 18.672 19.000 0.055 0.000 0.832 136 A HN 0.705 nan 8.150 nan 0.000 0.442 137 G N -1.742 107.136 108.800 0.131 0.000 2.857 137 G HA2 0.455 4.423 3.960 0.012 0.000 0.217 137 G HA3 0.455 4.423 3.960 0.012 0.000 0.217 137 G C 0.346 175.358 174.900 0.188 0.000 1.357 137 G CA -0.187 45.001 45.100 0.147 0.000 1.033 137 G HN 0.764 nan 8.290 nan 0.000 0.571 138 G N -0.469 108.424 108.800 0.156 0.000 2.334 138 G HA2 0.403 4.371 3.960 0.012 0.000 0.261 138 G HA3 0.403 4.371 3.960 0.012 0.000 0.261 138 G C 0.009 175.014 174.900 0.176 0.000 1.257 138 G CA 0.813 46.012 45.100 0.166 0.000 0.935 138 G HN 0.906 nan 8.290 nan 0.000 0.480 139 S N 1.272 117.111 115.700 0.232 0.000 2.619 139 S HA 0.562 5.040 4.470 0.012 0.000 0.280 139 S C 1.268 176.038 174.600 0.284 0.000 1.150 139 S CA 0.121 58.468 58.200 0.246 0.000 0.978 139 S CB 1.546 64.914 63.200 0.280 0.000 1.041 139 S HN 0.835 nan 8.310 nan 0.000 0.485 140 G N 2.587 111.525 108.800 0.230 0.000 2.422 140 G HA2 -0.090 3.877 3.960 0.012 0.000 0.218 140 G HA3 -0.090 3.877 3.960 0.012 0.000 0.218 140 G C 1.103 176.185 174.900 0.304 0.000 1.140 140 G CA 1.451 46.687 45.100 0.225 0.000 0.775 140 G HN 0.727 nan 8.290 nan 0.000 0.545 141 T N 1.099 115.847 114.554 0.324 0.000 2.777 141 T HA -0.083 4.275 4.350 0.012 0.000 0.266 141 T C 2.801 177.768 174.700 0.446 0.000 1.040 141 T CA 1.439 63.785 62.100 0.411 0.000 1.141 141 T CB -0.219 68.911 68.868 0.437 0.000 0.868 141 T HN 0.247 nan 8.240 nan 0.000 0.444 142 S N 0.975 116.979 115.700 0.506 0.000 2.382 142 S HA -0.033 4.445 4.470 0.012 0.000 0.228 142 S C 1.603 176.427 174.600 0.374 0.000 1.027 142 S CA 0.776 59.292 58.200 0.527 0.000 0.991 142 S CB -0.450 63.145 63.200 0.659 0.000 0.823 142 S HN 0.541 nan 8.310 nan 0.000 0.469 143 F N 2.185 122.268 119.950 0.223 0.000 2.102 143 F HA -0.115 4.420 4.527 0.013 0.000 0.298 143 F C 2.301 178.174 175.800 0.122 0.000 1.105 143 F CA 1.491 59.577 58.000 0.143 0.000 1.239 143 F CB -0.539 38.524 39.000 0.106 0.000 0.991 143 F HN 0.085 nan 8.300 nan 0.000 0.474 144 V N -0.038 119.934 119.914 0.098 0.000 2.548 144 V HA -0.175 3.952 4.120 0.012 0.000 0.249 144 V C 2.148 178.248 176.094 0.010 0.000 1.055 144 V CA 1.851 64.144 62.300 -0.011 0.000 1.065 144 V CB -1.000 30.915 31.823 0.152 0.000 0.681 144 V HN 0.420 nan 8.190 nan 0.000 0.462 145 F N 2.967 122.843 119.950 -0.124 0.000 2.113 145 F HA -0.101 4.434 4.527 0.012 0.000 0.297 145 F C 2.710 178.351 175.800 -0.264 0.000 1.103 145 F CA 2.623 60.475 58.000 -0.247 0.000 1.248 145 F CB -0.904 37.748 39.000 -0.580 0.000 0.999 145 F HN 0.412 nan 8.300 nan 0.000 0.475 146 T N -2.918 111.505 114.554 -0.219 0.000 2.915 146 T HA -0.118 4.240 4.350 0.012 0.000 0.269 146 T C 2.176 176.708 174.700 -0.281 0.000 1.071 146 T CA 1.415 63.362 62.100 -0.255 0.000 1.132 146 T CB -0.771 68.111 68.868 0.024 0.000 0.878 146 T HN 0.220 nan 8.240 nan 0.000 0.479 147 S N 0.506 115.999 115.700 -0.344 0.000 2.368 147 S HA 0.008 4.486 4.470 0.012 0.000 0.224 147 S C 1.545 175.995 174.600 -0.249 0.000 1.029 147 S CA 0.949 58.949 58.200 -0.335 0.000 0.988 147 S CB -0.573 62.367 63.200 -0.432 0.000 0.838 147 S HN 0.688 nan 8.310 nan 0.000 0.462 148 Y N 2.448 122.536 120.300 -0.353 0.000 2.114 148 Y HA -0.056 4.501 4.550 0.012 0.000 0.284 148 Y C 1.860 177.505 175.900 -0.426 0.000 1.143 148 Y CA 1.297 59.190 58.100 -0.345 0.000 1.135 148 Y CB -0.587 37.671 38.460 -0.336 0.000 0.980 148 Y HN 0.125 nan 8.280 nan 0.000 0.499 149 L N -0.048 120.695 121.223 -0.800 0.000 2.042 149 L HA -0.253 4.094 4.340 0.012 0.000 0.210 149 L C 2.769 179.289 176.870 -0.583 0.000 1.076 149 L CA 1.278 55.542 54.840 -0.958 0.000 0.749 149 L CB -1.135 39.993 42.059 -1.551 0.000 0.893 149 L HN 0.381 nan 8.230 nan 0.000 0.432 150 A N -0.040 122.591 122.820 -0.313 0.000 1.972 150 A HA -0.209 4.119 4.320 0.012 0.000 0.219 150 A C 2.321 179.800 177.584 -0.175 0.000 1.169 150 A CA 1.580 53.571 52.037 -0.076 0.000 0.635 150 A CB -0.301 18.681 19.000 -0.030 0.000 0.810 150 A HN 0.344 nan 8.150 nan 0.000 0.446 151 K N -0.554 119.674 120.400 -0.287 0.000 2.155 151 K HA -0.033 4.294 4.320 0.012 0.000 0.203 151 K C 1.529 177.948 176.600 -0.303 0.000 1.052 151 K CA 1.501 57.627 56.287 -0.268 0.000 0.948 151 K CB -0.052 32.275 32.500 -0.290 0.000 0.728 151 K HN 0.540 nan 8.250 nan 0.000 0.448 152 V N -2.324 117.323 119.914 -0.445 0.000 3.578 152 V HA 0.210 4.338 4.120 0.012 0.000 0.290 152 V C 0.034 175.973 176.094 -0.257 0.000 1.376 152 V CA -0.404 61.667 62.300 -0.381 0.000 1.083 152 V CB 0.037 31.527 31.823 -0.555 0.000 0.911 152 V HN 0.122 nan 8.190 nan 0.000 0.433 153 N N 1.158 119.730 118.700 -0.215 0.000 2.577 153 N HA 0.207 4.954 4.740 0.012 0.000 0.275 153 N C 0.542 176.042 175.510 -0.017 0.000 1.091 153 N CA -0.064 52.927 53.050 -0.097 0.000 0.843 153 N CB 2.301 40.734 38.487 -0.090 0.000 1.295 153 N HN 0.387 nan 8.380 nan 0.000 0.530 154 E N 2.060 122.245 120.200 -0.025 0.000 2.085 154 E HA -0.229 4.129 4.350 0.012 0.000 0.194 154 E C 1.011 177.616 176.600 0.008 0.000 0.994 154 E CA 1.325 57.715 56.400 -0.016 0.000 0.801 154 E CB 0.293 29.976 29.700 -0.027 0.000 0.743 154 E HN 0.722 nan 8.360 nan 0.000 0.453 155 E N -0.050 120.167 120.200 0.028 0.000 2.106 155 E HA -0.195 4.162 4.350 0.012 0.000 0.192 155 E C 1.813 178.441 176.600 0.047 0.000 0.984 155 E CA 0.998 57.414 56.400 0.027 0.000 0.806 155 E CB -0.306 29.419 29.700 0.041 0.000 0.750 155 E HN 0.483 nan 8.360 nan 0.000 0.458 156 W N 2.107 123.353 121.300 -0.090 0.000 2.355 156 W HA -0.193 4.474 4.660 0.012 0.000 0.309 156 W C 2.069 178.511 176.519 -0.130 0.000 1.206 156 W CA 1.664 58.945 57.345 -0.108 0.000 1.284 156 W CB -0.237 29.137 29.460 -0.142 0.000 1.145 156 W HN 0.020 nan 8.180 nan 0.000 0.502 157 K N 0.467 120.939 120.400 0.121 0.000 2.032 157 K HA -0.239 4.089 4.320 0.012 0.000 0.209 157 K C 1.620 178.165 176.600 -0.091 0.000 1.048 157 K CA 2.075 58.368 56.287 0.011 0.000 0.927 157 K CB -0.416 32.081 32.500 -0.005 0.000 0.712 157 K HN 0.007 nan 8.250 nan 0.000 0.441 158 N N 0.499 119.148 118.700 -0.084 0.000 2.354 158 N HA -0.064 4.683 4.740 0.012 0.000 0.179 158 N C 1.034 176.458 175.510 -0.142 0.000 1.021 158 N CA 0.876 53.867 53.050 -0.098 0.000 0.887 158 N CB -0.050 38.397 38.487 -0.068 0.000 0.974 158 N HN 0.355 nan 8.380 nan 0.000 0.437 159 N N -0.349 118.231 118.700 -0.200 0.000 2.407 159 N HA 0.004 4.752 4.740 0.012 0.000 0.182 159 N C 1.421 176.709 175.510 -0.371 0.000 1.079 159 N CA 0.312 53.219 53.050 -0.238 0.000 0.882 159 N CB 1.192 39.567 38.487 -0.188 0.000 1.106 159 N HN 0.058 nan 8.380 nan 0.000 0.461 160 V N -0.535 119.015 119.914 -0.607 0.000 3.359 160 V HA 0.400 4.528 4.120 0.012 0.000 0.245 160 V C 0.865 176.579 176.094 -0.633 0.000 1.247 160 V CA 1.152 62.974 62.300 -0.797 0.000 1.145 160 V CB 0.093 31.129 31.823 -1.311 0.000 0.906 160 V HN 0.316 nan 8.190 nan 0.000 0.464 161 G N 0.760 109.238 108.800 -0.537 0.000 2.642 161 G HA2 -0.160 3.807 3.960 0.012 0.000 0.231 161 G HA3 -0.160 3.807 3.960 0.012 0.000 0.231 161 G C -0.156 174.679 174.900 -0.108 0.000 1.338 161 G CA -0.077 44.877 45.100 -0.243 0.000 0.883 161 G HN 0.888 nan 8.290 nan 0.000 0.570 162 T N 0.357 114.870 114.554 -0.068 0.000 2.918 162 T HA 0.863 5.221 4.350 0.012 0.000 0.286 162 T C 0.567 175.261 174.700 -0.011 0.000 1.026 162 T CA 0.830 62.899 62.100 -0.052 0.000 1.031 162 T CB 1.602 70.408 68.868 -0.103 0.000 1.046 162 T HN 2.294 nan 8.240 nan 0.000 0.479 163 G N 0.151 108.980 108.800 0.047 0.000 2.325 163 G HA2 0.334 4.302 3.960 0.012 0.000 0.297 163 G HA3 0.334 4.302 3.960 0.012 0.000 0.297 163 G C 0.354 175.421 174.900 0.279 0.000 1.448 163 G CA -0.556 44.656 45.100 0.186 0.000 0.838 163 G HN 0.463 nan 8.290 nan 0.000 0.579 164 S N -0.908 114.975 115.700 0.304 0.000 2.461 164 S HA 0.227 4.705 4.470 0.012 0.000 0.228 164 S C 0.871 175.634 174.600 0.273 0.000 1.005 164 S CA 1.371 59.752 58.200 0.302 0.000 0.942 164 S CB 0.081 63.404 63.200 0.205 0.000 0.776 164 S HN 0.744 nan 8.310 nan 0.000 0.514 165 T N 1.569 116.236 114.554 0.189 0.000 2.916 165 T HA 0.626 4.983 4.350 0.012 0.000 0.298 165 T C -0.724 173.980 174.700 0.006 0.000 1.031 165 T CA -0.615 61.590 62.100 0.175 0.000 0.993 165 T CB 1.963 70.918 68.868 0.144 0.000 1.045 165 T HN 0.090 nan 8.240 nan 0.000 0.454 166 V N 0.232 120.038 119.914 -0.179 0.000 3.181 166 V HA 0.712 4.839 4.120 0.012 0.000 0.308 166 V C -0.784 175.056 176.094 -0.424 0.000 1.214 166 V CA -1.445 60.618 62.300 -0.395 0.000 1.053 166 V CB 2.152 33.585 31.823 -0.650 0.000 1.069 166 V HN 0.781 nan 8.190 nan 0.000 0.441 167 K N 1.429 121.624 120.400 -0.343 0.000 2.219 167 K HA 0.280 4.607 4.320 0.012 0.000 0.280 167 K C -1.178 175.301 176.600 -0.201 0.000 1.104 167 K CA -0.415 55.765 56.287 -0.178 0.000 0.925 167 K CB 0.118 32.541 32.500 -0.129 0.000 1.261 167 K HN 0.709 nan 8.250 nan 0.000 0.445 168 W N 5.795 127.121 121.300 0.043 0.000 2.381 168 W HA 0.131 4.798 4.660 0.012 0.000 0.321 168 W C -1.352 175.200 176.519 0.056 0.000 1.407 168 W CA -1.771 55.638 57.345 0.106 0.000 1.274 168 W CB 0.407 29.990 29.460 0.205 0.000 1.310 168 W HN 0.634 nan 8.180 nan 0.000 0.551 169 P HA -0.152 nan 4.420 nan 0.000 0.216 169 P C -0.389 177.011 177.300 0.167 0.000 1.150 169 P CA 1.698 64.886 63.100 0.146 0.000 0.837 169 P CB 0.125 31.907 31.700 0.137 0.000 0.786 170 I N -6.877 113.830 120.570 0.228 0.000 3.229 170 I HA 0.757 4.935 4.170 0.012 0.000 0.313 170 I C -0.374 175.797 176.117 0.088 0.000 1.317 170 I CA -0.978 60.393 61.300 0.118 0.000 0.940 170 I CB 1.213 39.237 38.000 0.040 0.000 1.315 170 I HN -0.015 nan 8.210 nan 0.000 0.484 171 G N 1.097 109.883 108.800 -0.023 0.000 2.525 171 G HA2 0.188 4.155 3.960 0.012 0.000 0.685 171 G HA3 0.188 4.155 3.960 0.012 0.000 0.685 171 G C -1.421 173.384 174.900 -0.159 0.000 1.285 171 G CA -1.100 43.922 45.100 -0.130 0.000 0.849 171 G HN 0.774 nan 8.290 nan 0.000 0.653 172 L N 0.811 121.868 121.223 -0.276 0.000 2.375 172 L HA 0.657 5.005 4.340 0.012 0.000 0.271 172 L C 1.394 178.068 176.870 -0.328 0.000 1.107 172 L CA -0.263 54.395 54.840 -0.304 0.000 0.806 172 L CB 1.238 42.953 42.059 -0.575 0.000 1.146 172 L HN 0.888 nan 8.230 nan 0.000 0.447 173 G N 0.610 109.323 108.800 -0.145 0.000 2.356 173 G HA2 0.558 4.526 3.960 0.012 0.000 0.298 173 G HA3 0.558 4.526 3.960 0.012 0.000 0.298 173 G C -0.301 174.608 174.900 0.016 0.000 1.145 173 G CA -0.274 44.767 45.100 -0.098 0.000 0.850 173 G HN 0.762 nan 8.290 nan 0.000 0.487 174 G N 0.564 109.346 108.800 -0.030 0.000 2.482 174 G HA2 0.554 4.522 3.960 0.012 0.000 0.317 174 G HA3 0.554 4.522 3.960 0.012 0.000 0.317 174 G C -0.814 174.094 174.900 0.012 0.000 1.241 174 G CA -0.800 44.352 45.100 0.086 0.000 0.967 174 G HN 0.621 nan 8.290 nan 0.000 0.482 175 K N 1.250 121.668 120.400 0.030 0.000 2.253 175 K HA 0.552 4.880 4.320 0.012 0.000 0.277 175 K C 0.595 177.184 176.600 -0.019 0.000 1.053 175 K CA 0.532 56.825 56.287 0.010 0.000 0.892 175 K CB 0.509 33.022 32.500 0.021 0.000 1.102 175 K HN 1.371 nan 8.250 nan 0.000 0.469 176 G N 3.126 111.908 108.800 -0.030 0.000 2.846 176 G HA2 -0.256 3.712 3.960 0.012 0.000 0.660 176 G HA3 -0.256 3.712 3.960 0.012 0.000 0.660 176 G C 0.286 175.077 174.900 -0.181 0.000 1.464 176 G CA -0.378 44.684 45.100 -0.065 0.000 0.891 176 G HN 0.764 nan 8.290 nan 0.000 0.552 177 N N 0.718 119.216 118.700 -0.337 0.000 2.166 177 N HA -0.137 4.610 4.740 0.012 0.000 0.186 177 N C 2.077 177.234 175.510 -0.588 0.000 1.019 177 N CA 1.939 54.594 53.050 -0.657 0.000 0.856 177 N CB -0.179 37.496 38.487 -1.353 0.000 0.993 177 N HN 0.799 nan 8.380 nan 0.000 0.426 178 D N -0.211 119.962 120.400 -0.378 0.000 2.144 178 D HA -0.108 4.539 4.640 0.012 0.000 0.200 178 D C 1.893 178.170 176.300 -0.038 0.000 0.978 178 D CA 1.138 55.108 54.000 -0.050 0.000 0.833 178 D CB -0.907 39.952 40.800 0.098 0.000 0.961 178 D HN 0.165 nan 8.370 nan 0.000 0.470 179 G N 1.081 109.848 108.800 -0.055 0.000 2.408 179 G HA2 -0.132 3.836 3.960 0.012 0.000 0.217 179 G HA3 -0.132 3.836 3.960 0.012 0.000 0.217 179 G C 1.922 176.841 174.900 0.031 0.000 1.150 179 G CA 0.497 45.594 45.100 -0.006 0.000 0.776 179 G HN 0.299 nan 8.290 nan 0.000 0.542 180 I N 1.230 121.763 120.570 -0.061 0.000 2.252 180 I HA -0.140 4.037 4.170 0.012 0.000 0.245 180 I C 3.319 179.429 176.117 -0.012 0.000 1.102 180 I CA 0.861 62.114 61.300 -0.078 0.000 1.385 180 I CB -0.336 37.497 38.000 -0.278 0.000 1.064 180 I HN 0.248 nan 8.210 nan 0.000 0.414 181 A N 1.126 123.927 122.820 -0.031 0.000 1.892 181 A HA -0.263 4.065 4.320 0.012 0.000 0.218 181 A C 2.561 180.174 177.584 0.047 0.000 1.188 181 A CA 2.286 54.336 52.037 0.022 0.000 0.631 181 A CB -0.930 18.108 19.000 0.063 0.000 0.822 181 A HN 0.453 nan 8.150 nan 0.000 0.447 182 A N -1.685 121.159 122.820 0.040 0.000 1.902 182 A HA -0.024 4.303 4.320 0.012 0.000 0.217 182 A C 2.018 179.627 177.584 0.041 0.000 1.181 182 A CA 1.645 53.692 52.037 0.017 0.000 0.623 182 A CB -0.696 18.288 19.000 -0.027 0.000 0.818 182 A HN 0.480 nan 8.150 nan 0.000 0.443 183 F N 0.216 120.142 119.950 -0.041 0.000 2.102 183 F HA -0.150 4.384 4.527 0.012 0.000 0.298 183 F C 2.516 178.302 175.800 -0.023 0.000 1.105 183 F CA 1.623 59.602 58.000 -0.037 0.000 1.239 183 F CB -0.496 38.471 39.000 -0.056 0.000 0.991 183 F HN 0.034 nan 8.300 nan 0.000 0.474 184 V N -0.214 119.834 119.914 0.223 0.000 2.332 184 V HA -0.353 3.775 4.120 0.012 0.000 0.248 184 V C 2.347 178.497 176.094 0.092 0.000 1.055 184 V CA 2.236 64.609 62.300 0.123 0.000 1.038 184 V CB -0.769 31.096 31.823 0.070 0.000 0.651 184 V HN 0.395 nan 8.190 nan 0.000 0.450 185 Q N 0.270 120.112 119.800 0.071 0.000 2.226 185 Q HA -0.219 4.129 4.340 0.012 0.000 0.204 185 Q C 2.275 178.294 176.000 0.031 0.000 0.975 185 Q CA 1.700 57.524 55.803 0.036 0.000 0.866 185 Q CB 0.049 28.799 28.738 0.021 0.000 0.915 185 Q HN 0.801 nan 8.270 nan 0.000 0.440 186 R N -1.089 119.439 120.500 0.047 0.000 2.365 186 R HA 0.213 4.561 4.340 0.012 0.000 0.223 186 R C -0.068 176.273 176.300 0.069 0.000 0.899 186 R CA -0.080 56.037 56.100 0.028 0.000 1.059 186 R CB 0.348 30.630 30.300 -0.031 0.000 1.086 186 R HN 0.061 nan 8.270 nan 0.000 0.522 187 L N 2.900 124.197 121.223 0.125 0.000 2.295 187 L HA 0.533 4.880 4.340 0.012 0.000 0.281 187 L C -2.509 174.421 176.870 0.101 0.000 1.018 187 L CA -2.473 52.449 54.840 0.136 0.000 0.841 187 L CB 1.913 44.099 42.059 0.212 0.000 1.218 187 L HN -0.173 nan 8.230 nan 0.000 0.424 188 P HA 0.128 nan 4.420 nan 0.000 0.267 188 P C 0.809 178.175 177.300 0.111 0.000 1.209 188 P CA 0.526 63.664 63.100 0.064 0.000 0.763 188 P CB 0.984 32.714 31.700 0.049 0.000 0.816 189 G N 2.178 111.051 108.800 0.122 0.000 2.175 189 G HA2 -0.132 3.836 3.960 0.012 0.000 0.244 189 G HA3 -0.132 3.836 3.960 0.012 0.000 0.244 189 G C 0.389 175.551 174.900 0.436 0.000 0.982 189 G CA -0.099 45.195 45.100 0.323 0.000 0.641 189 G HN 0.811 nan 8.290 nan 0.000 0.527 190 A N -0.188 122.767 122.820 0.226 0.000 2.371 190 A HA 0.755 5.082 4.320 0.012 0.000 0.257 190 A C 0.166 177.896 177.584 0.243 0.000 1.089 190 A CA 0.431 52.578 52.037 0.184 0.000 0.794 190 A CB 0.701 19.763 19.000 0.103 0.000 1.029 190 A HN 1.473 nan 8.150 nan 0.000 0.488 191 I N 1.072 121.776 120.570 0.223 0.000 2.533 191 I HA 0.716 4.894 4.170 0.012 0.000 0.290 191 I C 0.010 176.219 176.117 0.153 0.000 1.056 191 I CA -0.239 61.224 61.300 0.271 0.000 1.057 191 I CB 1.946 40.207 38.000 0.435 0.000 1.240 191 I HN 0.746 nan 8.210 nan 0.000 0.423 192 G N 5.677 114.555 108.800 0.130 0.000 2.706 192 G HA2 0.483 4.451 3.960 0.012 0.000 0.297 192 G HA3 0.483 4.451 3.960 0.012 0.000 0.297 192 G C -1.925 172.959 174.900 -0.027 0.000 1.403 192 G CA -0.569 44.528 45.100 -0.005 0.000 0.954 192 G HN 0.628 nan 8.290 nan 0.000 0.500 193 Y N 0.430 120.608 120.300 -0.203 0.000 2.326 193 Y HA 0.732 5.289 4.550 0.012 0.000 0.337 193 Y C 0.069 175.853 175.900 -0.193 0.000 1.023 193 Y CA -1.651 56.259 58.100 -0.317 0.000 1.143 193 Y CB 1.362 39.272 38.460 -0.916 0.000 1.183 193 Y HN 0.582 nan 8.280 nan 0.000 0.485 194 V N 0.035 119.932 119.914 -0.029 0.000 3.114 194 V HA 0.511 4.639 4.120 0.012 0.000 0.308 194 V C -0.444 175.656 176.094 0.010 0.000 1.168 194 V CA -1.260 60.999 62.300 -0.070 0.000 1.015 194 V CB 1.982 33.762 31.823 -0.073 0.000 1.050 194 V HN 0.843 nan 8.190 nan 0.000 0.433 195 E N 0.910 121.097 120.200 -0.022 0.000 2.392 195 E HA 0.062 4.419 4.350 0.012 0.000 0.264 195 E C 0.380 176.927 176.600 -0.088 0.000 1.024 195 E CA 0.044 56.342 56.400 -0.170 0.000 0.903 195 E CB 0.798 30.287 29.700 -0.351 0.000 0.963 195 E HN 0.877 nan 8.360 nan 0.000 0.432 196 Y N 4.363 124.437 120.300 -0.377 0.000 2.096 196 Y HA -0.362 4.196 4.550 0.012 0.000 0.278 196 Y C 1.990 177.725 175.900 -0.274 0.000 1.192 196 Y CA 2.713 60.615 58.100 -0.329 0.000 1.143 196 Y CB -0.620 37.652 38.460 -0.313 0.000 0.963 196 Y HN 0.645 nan 8.280 nan 0.000 0.505 197 A N -0.969 121.584 122.820 -0.446 0.000 1.986 197 A HA -0.254 4.073 4.320 0.012 0.000 0.220 197 A C 2.000 179.321 177.584 -0.440 0.000 1.171 197 A CA 1.937 53.657 52.037 -0.527 0.000 0.640 197 A CB -1.420 17.272 19.000 -0.515 0.000 0.811 197 A HN 0.680 nan 8.150 nan 0.000 0.451 198 Y N -0.566 119.584 120.300 -0.250 0.000 2.373 198 Y HA 0.056 4.613 4.550 0.012 0.000 0.293 198 Y C 2.750 178.558 175.900 -0.153 0.000 1.129 198 Y CA 0.701 58.704 58.100 -0.160 0.000 1.226 198 Y CB -0.284 38.110 38.460 -0.110 0.000 1.000 198 Y HN 0.342 nan 8.280 nan 0.000 0.549 199 A N 0.132 122.921 122.820 -0.052 0.000 1.855 199 A HA -0.141 4.187 4.320 0.012 0.000 0.213 199 A C 2.164 179.679 177.584 -0.114 0.000 1.195 199 A CA 1.546 53.562 52.037 -0.035 0.000 0.610 199 A CB -0.519 18.500 19.000 0.031 0.000 0.837 199 A HN 0.339 nan 8.150 nan 0.000 0.444 200 K N -0.683 119.517 120.400 -0.334 0.000 2.032 200 K HA -0.187 4.140 4.320 0.012 0.000 0.209 200 K C 2.071 178.554 176.600 -0.195 0.000 1.048 200 K CA 1.615 57.714 56.287 -0.313 0.000 0.927 200 K CB -0.112 32.032 32.500 -0.594 0.000 0.712 200 K HN 0.363 nan 8.250 nan 0.000 0.441 201 Q N 0.265 119.937 119.800 -0.213 0.000 2.291 201 Q HA -0.055 4.292 4.340 0.012 0.000 0.205 201 Q C 0.880 176.826 176.000 -0.090 0.000 0.970 201 Q CA 0.908 56.620 55.803 -0.152 0.000 0.876 201 Q CB -0.029 28.596 28.738 -0.187 0.000 0.935 201 Q HN 0.394 nan 8.270 nan 0.000 0.455 202 N N 1.025 119.685 118.700 -0.066 0.000 2.230 202 N HA 0.022 4.770 4.740 0.012 0.000 0.202 202 N C -0.501 174.992 175.510 -0.027 0.000 1.119 202 N CA -0.060 52.972 53.050 -0.029 0.000 0.851 202 N CB 0.410 38.899 38.487 0.004 0.000 0.990 202 N HN 0.197 nan 8.380 nan 0.000 0.497 203 N N 0.920 119.597 118.700 -0.039 0.000 2.727 203 N HA -0.182 4.566 4.740 0.012 0.000 0.249 203 N C -0.660 174.835 175.510 -0.024 0.000 1.048 203 N CA 0.630 53.659 53.050 -0.034 0.000 0.714 203 N CB -1.561 36.904 38.487 -0.036 0.000 0.959 203 N HN 0.376 nan 8.380 nan 0.000 0.544 204 L N 0.156 121.378 121.223 -0.001 0.000 2.357 204 L HA 0.607 4.955 4.340 0.012 0.000 0.273 204 L C 1.151 178.023 176.870 0.004 0.000 1.080 204 L CA -0.701 54.146 54.840 0.011 0.000 0.803 204 L CB 1.113 43.200 42.059 0.045 0.000 1.174 204 L HN 0.153 nan 8.230 nan 0.000 0.443 205 A N 2.475 125.262 122.820 -0.055 0.000 2.371 205 A HA 0.551 4.879 4.320 0.012 0.000 0.257 205 A C -0.902 176.646 177.584 -0.059 0.000 1.089 205 A CA -0.105 51.830 52.037 -0.169 0.000 0.794 205 A CB 0.208 19.108 19.000 -0.167 0.000 1.029 205 A HN 0.617 nan 8.150 nan 0.000 0.488 206 Y N -0.735 119.582 120.300 0.029 0.000 2.634 206 Y HA 0.785 5.343 4.550 0.013 0.000 0.340 206 Y C 0.317 176.270 175.900 0.088 0.000 1.058 206 Y CA -0.696 57.450 58.100 0.076 0.000 1.081 206 Y CB 0.648 39.177 38.460 0.114 0.000 1.295 206 Y HN 0.722 nan 8.280 nan 0.000 0.487 207 T N -1.379 113.407 114.554 0.386 0.000 2.936 207 T HA 0.597 4.954 4.350 0.012 0.000 0.282 207 T C -0.606 174.357 174.700 0.438 0.000 1.003 207 T CA -1.004 61.282 62.100 0.309 0.000 1.005 207 T CB 1.462 70.490 68.868 0.267 0.000 1.097 207 T HN 0.704 nan 8.240 nan 0.000 0.532 208 K N 0.359 120.958 120.400 0.333 0.000 2.109 208 K HA 0.742 5.069 4.320 0.012 0.000 0.243 208 K C -0.608 176.171 176.600 0.299 0.000 1.006 208 K CA -0.829 55.688 56.287 0.383 0.000 0.917 208 K CB 0.850 33.495 32.500 0.242 0.000 1.081 208 K HN 0.477 nan 8.250 nan 0.000 0.468 209 L N 1.227 122.557 121.223 0.179 0.000 2.359 209 L HA 0.516 4.864 4.340 0.012 0.000 0.256 209 L C -0.792 176.036 176.870 -0.069 0.000 1.026 209 L CA -1.365 53.441 54.840 -0.058 0.000 0.828 209 L CB 1.841 43.632 42.059 -0.448 0.000 1.406 209 L HN 0.598 nan 8.230 nan 0.000 0.413 210 I N -0.435 120.101 120.570 -0.056 0.000 2.353 210 I HA 0.453 4.631 4.170 0.012 0.000 0.293 210 I C 0.533 176.605 176.117 -0.075 0.000 0.992 210 I CA 0.227 61.505 61.300 -0.035 0.000 1.268 210 I CB 1.674 39.674 38.000 0.001 0.000 1.387 210 I HN 0.636 nan 8.210 nan 0.000 0.478 211 S N 4.933 120.595 115.700 -0.064 0.000 2.596 211 S HA 0.423 4.901 4.470 0.012 0.000 0.260 211 S C 1.421 176.003 174.600 -0.031 0.000 1.336 211 S CA -0.150 58.011 58.200 -0.066 0.000 0.993 211 S CB 0.950 64.132 63.200 -0.030 0.000 0.923 211 S HN 1.087 nan 8.310 nan 0.000 0.567 212 A N 0.398 123.204 122.820 -0.023 0.000 2.019 212 A HA -0.063 4.264 4.320 0.012 0.000 0.219 212 A C 1.575 179.151 177.584 -0.014 0.000 1.164 212 A CA 1.601 53.630 52.037 -0.012 0.000 0.644 212 A CB -0.939 18.056 19.000 -0.009 0.000 0.805 212 A HN 0.829 nan 8.150 nan 0.000 0.449 213 D N -1.262 119.132 120.400 -0.010 0.000 2.363 213 D HA 0.238 4.886 4.640 0.012 0.000 0.220 213 D C 1.326 177.623 176.300 -0.005 0.000 0.994 213 D CA 1.172 55.168 54.000 -0.006 0.000 0.890 213 D CB -0.032 40.768 40.800 -0.001 0.000 0.906 213 D HN 0.604 nan 8.370 nan 0.000 0.530 214 G N 0.512 109.308 108.800 -0.007 0.000 2.132 214 G HA2 -0.226 3.742 3.960 0.012 0.000 0.228 214 G HA3 -0.226 3.742 3.960 0.012 0.000 0.228 214 G C 0.140 175.042 174.900 0.003 0.000 1.000 214 G CA -0.221 44.877 45.100 -0.003 0.000 0.693 214 G HN 0.136 nan 8.290 nan 0.000 0.515 215 K N -0.001 120.402 120.400 0.004 0.000 2.259 215 K HA 0.552 4.879 4.320 0.012 0.000 0.249 215 K C -2.911 173.701 176.600 0.020 0.000 0.942 215 K CA -2.123 54.172 56.287 0.014 0.000 0.816 215 K CB 2.414 34.924 32.500 0.016 0.000 1.155 215 K HN -0.038 nan 8.250 nan 0.000 0.428 216 P HA 0.107 nan 4.420 nan 0.000 0.276 216 P C -0.680 176.665 177.300 0.076 0.000 1.235 216 P CA -0.454 62.678 63.100 0.053 0.000 0.772 216 P CB 0.780 32.515 31.700 0.058 0.000 0.871 217 V N 0.261 120.246 119.914 0.119 0.000 2.962 217 V HA 0.673 4.800 4.120 0.012 0.000 0.313 217 V C -0.254 176.036 176.094 0.327 0.000 1.099 217 V CA -0.749 61.661 62.300 0.183 0.000 0.971 217 V CB 2.169 34.110 31.823 0.196 0.000 1.028 217 V HN 0.279 nan 8.190 nan 0.000 0.430 218 S N 3.324 119.146 115.700 0.205 0.000 2.578 218 S HA 0.649 5.127 4.470 0.012 0.000 0.283 218 S C -2.626 171.850 174.600 -0.206 0.000 1.195 218 S CA -1.064 57.198 58.200 0.104 0.000 1.050 218 S CB 1.612 64.820 63.200 0.014 0.000 1.012 218 S HN 0.883 nan 8.310 nan 0.000 0.511 219 P HA 0.220 nan 4.420 nan 0.000 0.286 219 P C -0.730 175.678 177.300 -1.487 0.000 1.321 219 P CA -0.197 61.949 63.100 -1.590 0.000 0.790 219 P CB 0.391 30.876 31.700 -2.025 0.000 0.897 220 T N -0.918 112.742 114.554 -1.490 0.000 2.865 220 T HA 0.218 4.576 4.350 0.012 0.000 0.294 220 T C 0.988 174.739 174.700 -1.582 0.000 1.119 220 T CA -0.642 60.725 62.100 -1.222 0.000 1.007 220 T CB 1.833 70.344 68.868 -0.594 0.000 1.225 220 T HN 0.244 nan 8.240 nan 0.000 0.515 221 E N 0.571 120.242 120.200 -0.881 0.000 2.085 221 E HA -0.204 4.154 4.350 0.012 0.000 0.194 221 E C 1.371 177.760 176.600 -0.351 0.000 0.994 221 E CA 1.824 57.917 56.400 -0.511 0.000 0.801 221 E CB -0.122 29.478 29.700 -0.167 0.000 0.743 221 E HN 0.754 nan 8.360 nan 0.000 0.453 222 E N 0.501 120.518 120.200 -0.305 0.000 2.106 222 E HA -0.099 4.258 4.350 0.012 0.000 0.192 222 E C 1.811 178.327 176.600 -0.140 0.000 0.984 222 E CA 1.068 57.374 56.400 -0.156 0.000 0.806 222 E CB -0.135 29.494 29.700 -0.119 0.000 0.750 222 E HN 0.250 nan 8.360 nan 0.000 0.458 223 N N -0.273 118.258 118.700 -0.282 0.000 2.331 223 N HA -0.068 4.680 4.740 0.012 0.000 0.180 223 N C 1.149 176.705 175.510 0.078 0.000 1.019 223 N CA 0.655 53.628 53.050 -0.128 0.000 0.881 223 N CB -0.109 38.290 38.487 -0.146 0.000 0.972 223 N HN 0.111 nan 8.380 nan 0.000 0.435 224 F N 1.372 121.319 119.950 -0.005 0.000 2.113 224 F HA 0.094 4.629 4.527 0.013 0.000 0.297 224 F C 2.419 178.276 175.800 0.094 0.000 1.103 224 F CA 0.242 58.275 58.000 0.055 0.000 1.248 224 F CB -1.294 37.689 39.000 -0.029 0.000 0.999 224 F HN -0.018 nan 8.300 nan 0.000 0.475 225 A N 0.521 123.484 122.820 0.240 0.000 1.908 225 A HA -0.221 4.107 4.320 0.012 0.000 0.218 225 A C 2.179 179.857 177.584 0.158 0.000 1.181 225 A CA 1.948 54.096 52.037 0.184 0.000 0.627 225 A CB -0.894 18.176 19.000 0.116 0.000 0.818 225 A HN 0.343 nan 8.150 nan 0.000 0.445 226 N N 0.511 119.282 118.700 0.119 0.000 2.104 226 N HA -0.136 4.611 4.740 0.012 0.000 0.190 226 N C 1.835 177.413 175.510 0.114 0.000 1.024 226 N CA 1.604 54.713 53.050 0.097 0.000 0.853 226 N CB -0.645 37.883 38.487 0.070 0.000 1.008 226 N HN 0.478 nan 8.380 nan 0.000 0.424 227 A N 0.426 123.338 122.820 0.153 0.000 2.024 227 A HA 0.029 4.357 4.320 0.012 0.000 0.220 227 A C 2.059 179.711 177.584 0.114 0.000 1.164 227 A CA 1.832 53.951 52.037 0.137 0.000 0.643 227 A CB -0.419 18.693 19.000 0.188 0.000 0.806 227 A HN 0.334 nan 8.150 nan 0.000 0.451 228 A N -1.065 121.847 122.820 0.153 0.000 2.308 228 A HA 0.207 4.534 4.320 0.012 0.000 0.217 228 A C 1.754 179.422 177.584 0.138 0.000 1.216 228 A CA 0.501 52.630 52.037 0.154 0.000 0.864 228 A CB -0.137 19.051 19.000 0.315 0.000 0.902 228 A HN 0.453 nan 8.150 nan 0.000 0.499 229 K N -0.136 120.336 120.400 0.121 0.000 2.152 229 K HA -0.138 4.190 4.320 0.012 0.000 0.206 229 K C 1.681 178.317 176.600 0.060 0.000 1.048 229 K CA 1.290 57.641 56.287 0.107 0.000 0.933 229 K CB -0.187 32.362 32.500 0.082 0.000 0.721 229 K HN 0.453 nan 8.250 nan 0.000 0.447 230 G N 0.646 109.455 108.800 0.015 0.000 2.985 230 G HA2 0.132 4.100 3.960 0.012 0.000 0.209 230 G HA3 0.132 4.100 3.960 0.012 0.000 0.209 230 G C 0.220 175.059 174.900 -0.101 0.000 1.165 230 G CA 0.025 45.110 45.100 -0.026 0.000 0.776 230 G HN 0.255 nan 8.290 nan 0.000 0.541 231 A N 0.529 123.229 122.820 -0.201 0.000 2.409 231 A HA 0.433 4.760 4.320 0.012 0.000 0.262 231 A C -0.360 176.959 177.584 -0.442 0.000 1.113 231 A CA -0.296 51.459 52.037 -0.470 0.000 0.790 231 A CB 0.504 18.932 19.000 -0.953 0.000 1.046 231 A HN 0.067 nan 8.150 nan 0.000 0.496 232 D N 2.534 122.748 120.400 -0.310 0.000 2.564 232 D HA 0.219 4.866 4.640 0.012 0.000 0.226 232 D C 0.574 176.839 176.300 -0.059 0.000 1.149 232 D CA -0.384 53.543 54.000 -0.122 0.000 0.994 232 D CB -0.267 40.492 40.800 -0.069 0.000 1.029 232 D HN 0.609 nan 8.370 nan 0.000 0.517 233 W N 1.356 122.695 121.300 0.065 0.000 2.350 233 W HA -0.224 4.442 4.660 0.011 0.000 0.289 233 W C 2.610 179.146 176.519 0.029 0.000 1.215 233 W CA 0.921 58.327 57.345 0.101 0.000 1.236 233 W CB -0.308 29.240 29.460 0.147 0.000 1.130 233 W HN 0.381 nan 8.180 nan 0.000 0.541 234 S N 0.177 116.010 115.700 0.222 0.000 2.419 234 S HA -0.231 4.246 4.470 0.012 0.000 0.235 234 S C 1.659 176.268 174.600 0.015 0.000 1.019 234 S CA 1.511 59.769 58.200 0.096 0.000 0.982 234 S CB -0.346 62.897 63.200 0.071 0.000 0.789 234 S HN 0.345 nan 8.310 nan 0.000 0.490 235 K N 0.758 121.166 120.400 0.014 0.000 2.067 235 K HA 0.126 4.454 4.320 0.012 0.000 0.203 235 K C 0.590 177.151 176.600 -0.065 0.000 1.048 235 K CA 1.229 57.499 56.287 -0.028 0.000 0.954 235 K CB 0.165 32.648 32.500 -0.028 0.000 0.737 235 K HN 0.392 nan 8.250 nan 0.000 0.444 236 T N -1.979 112.550 114.554 -0.041 0.000 2.893 236 T HA 0.233 4.590 4.350 0.012 0.000 0.337 236 T C -0.735 174.055 174.700 0.149 0.000 1.587 236 T CA -0.789 61.266 62.100 -0.074 0.000 1.066 236 T CB 0.291 69.137 68.868 -0.036 0.000 1.414 236 T HN -0.056 nan 8.240 nan 0.000 0.488 237 F N 1.968 122.080 119.950 0.270 0.000 2.456 237 F HA 0.371 4.905 4.527 0.013 0.000 0.298 237 F C 2.187 178.320 175.800 0.555 0.000 1.104 237 F CA 0.427 58.729 58.000 0.504 0.000 1.435 237 F CB -0.428 38.805 39.000 0.389 0.000 1.078 237 F HN 0.686 nan 8.300 nan 0.000 0.546 238 A N 1.221 124.277 122.820 0.393 0.000 3.077 238 A HA 0.148 4.476 4.320 0.012 0.000 0.255 238 A C 0.422 178.122 177.584 0.193 0.000 1.728 238 A CA -0.264 51.904 52.037 0.218 0.000 1.383 238 A CB -0.964 18.006 19.000 -0.051 0.000 1.097 238 A HN 0.033 nan 8.150 nan 0.000 0.634 239 Q N 0.921 120.865 119.800 0.241 0.000 2.288 239 Q HA 0.136 4.484 4.340 0.012 0.000 0.254 239 Q C -0.785 175.262 176.000 0.079 0.000 0.932 239 Q CA -0.089 55.713 55.803 -0.002 0.000 0.902 239 Q CB 1.458 29.942 28.738 -0.422 0.000 1.203 239 Q HN 0.589 nan 8.270 nan 0.000 0.415 240 D N 2.821 123.236 120.400 0.025 0.000 2.313 240 D HA 0.175 4.823 4.640 0.012 0.000 0.239 240 D C -0.109 176.202 176.300 0.019 0.000 1.142 240 D CA -0.226 53.807 54.000 0.056 0.000 0.847 240 D CB 0.506 41.324 40.800 0.030 0.000 1.082 240 D HN 0.429 nan 8.370 nan 0.000 0.480 241 L N 3.203 124.460 121.223 0.056 0.000 2.818 241 L HA 0.163 4.511 4.340 0.012 0.000 0.243 241 L C 0.812 177.716 176.870 0.056 0.000 1.185 241 L CA -0.257 54.614 54.840 0.051 0.000 0.988 241 L CB 0.123 42.241 42.059 0.098 0.000 1.292 241 L HN 0.379 nan 8.230 nan 0.000 0.519 242 T N -3.627 110.955 114.554 0.046 0.000 2.882 242 T HA 0.231 4.589 4.350 0.012 0.000 0.287 242 T C 0.729 175.465 174.700 0.060 0.000 0.992 242 T CA -0.474 61.658 62.100 0.053 0.000 1.076 242 T CB 1.301 70.219 68.868 0.084 0.000 0.961 242 T HN 0.179 nan 8.240 nan 0.000 0.490 243 N N 1.711 120.460 118.700 0.082 0.000 2.705 243 N HA -0.165 4.582 4.740 0.012 0.000 0.255 243 N C -0.550 174.971 175.510 0.018 0.000 1.008 243 N CA 0.521 53.619 53.050 0.080 0.000 0.742 243 N CB -0.706 37.846 38.487 0.108 0.000 0.906 243 N HN 0.669 nan 8.380 nan 0.000 0.541 244 Q N 0.428 120.232 119.800 0.007 0.000 2.259 244 Q HA 0.268 4.615 4.340 0.012 0.000 0.246 244 Q C 0.447 176.448 176.000 0.002 0.000 0.920 244 Q CA -0.060 55.745 55.803 0.003 0.000 0.895 244 Q CB 0.864 29.610 28.738 0.013 0.000 1.220 244 Q HN 0.300 nan 8.270 nan 0.000 0.439 245 K N 0.160 120.559 120.400 -0.002 0.000 2.168 245 K HA 0.607 4.934 4.320 0.012 0.000 0.258 245 K C 0.183 176.787 176.600 0.008 0.000 1.010 245 K CA 0.076 56.362 56.287 -0.001 0.000 0.929 245 K CB 0.671 33.167 32.500 -0.006 0.000 0.998 245 K HN 0.836 nan 8.250 nan 0.000 0.479 246 G N 1.006 109.812 108.800 0.009 0.000 2.362 246 G HA2 -0.081 3.887 3.960 0.012 0.000 0.656 246 G HA3 -0.081 3.887 3.960 0.012 0.000 0.656 246 G C -1.605 173.307 174.900 0.020 0.000 1.376 246 G CA -1.023 44.087 45.100 0.016 0.000 0.971 246 G HN 0.450 nan 8.290 nan 0.000 0.636 247 E N 0.869 121.082 120.200 0.021 0.000 2.344 247 E HA 0.450 4.808 4.350 0.012 0.000 0.270 247 E C 0.542 177.160 176.600 0.030 0.000 1.021 247 E CA 0.760 57.173 56.400 0.022 0.000 0.887 247 E CB 0.378 30.088 29.700 0.018 0.000 0.997 247 E HN 0.529 nan 8.360 nan 0.000 0.429 248 D N 1.785 122.205 120.400 0.034 0.000 2.751 248 D HA -0.225 4.423 4.640 0.012 0.000 0.233 248 D C -0.962 175.383 176.300 0.076 0.000 1.149 248 D CA 1.134 55.163 54.000 0.048 0.000 0.682 248 D CB -1.289 39.527 40.800 0.027 0.000 1.068 248 D HN 0.426 nan 8.370 nan 0.000 0.429 249 A N 0.637 123.502 122.820 0.074 0.000 2.343 249 A HA 0.222 4.549 4.320 0.012 0.000 0.305 249 A C 0.438 178.100 177.584 0.130 0.000 1.308 249 A CA -0.511 51.586 52.037 0.100 0.000 0.949 249 A CB 0.159 19.194 19.000 0.058 0.000 1.148 249 A HN 0.381 nan 8.150 nan 0.000 0.545 250 W N 6.655 127.975 121.300 0.034 0.000 2.347 250 W HA 0.068 4.736 4.660 0.012 0.000 0.333 250 W C -1.828 174.700 176.519 0.015 0.000 1.383 250 W CA -1.304 56.068 57.345 0.046 0.000 1.283 250 W CB 0.964 30.538 29.460 0.189 0.000 1.253 250 W HN 0.609 nan 8.180 nan 0.000 0.563 251 P HA -0.079 nan 4.420 nan 0.000 0.229 251 P C 0.433 177.344 177.300 -0.647 0.000 1.160 251 P CA 1.291 64.024 63.100 -0.611 0.000 0.777 251 P CB 0.356 31.692 31.700 -0.607 0.000 0.814 252 I N 0.185 120.279 120.570 -0.793 0.000 2.692 252 I HA 0.232 4.410 4.170 0.012 0.000 0.285 252 I C -0.136 176.084 176.117 0.171 0.000 1.191 252 I CA -0.228 60.893 61.300 -0.299 0.000 1.128 252 I CB 0.581 38.417 38.000 -0.272 0.000 1.585 252 I HN -0.275 nan 8.210 nan 0.000 0.558 253 T N 1.723 116.376 114.554 0.166 0.000 2.945 253 T HA 0.592 4.949 4.350 0.012 0.000 0.286 253 T C -0.271 174.535 174.700 0.177 0.000 1.025 253 T CA -0.592 61.641 62.100 0.222 0.000 1.039 253 T CB 2.251 71.283 68.868 0.273 0.000 1.068 253 T HN 0.405 nan 8.240 nan 0.000 0.497 254 S N 0.271 116.092 115.700 0.201 0.000 2.543 254 S HA 0.537 5.015 4.470 0.012 0.000 0.274 254 S C -0.434 174.235 174.600 0.116 0.000 1.149 254 S CA -0.654 57.630 58.200 0.140 0.000 0.866 254 S CB 1.860 65.076 63.200 0.026 0.000 1.111 254 S HN 0.743 nan 8.310 nan 0.000 0.457 255 T N 1.246 115.823 114.554 0.039 0.000 2.867 255 T HA 0.756 5.114 4.350 0.012 0.000 0.286 255 T C -0.327 174.138 174.700 -0.392 0.000 1.022 255 T CA 0.085 62.129 62.100 -0.093 0.000 0.933 255 T CB 1.304 70.133 68.868 -0.065 0.000 1.280 255 T HN 0.764 nan 8.240 nan 0.000 0.566 256 T N 0.369 114.568 114.554 -0.593 0.000 2.932 256 T HA 0.621 4.979 4.350 0.012 0.000 0.318 256 T C -1.937 172.366 174.700 -0.663 0.000 1.265 256 T CA -0.601 61.184 62.100 -0.525 0.000 1.036 256 T CB 0.421 69.134 68.868 -0.259 0.000 1.209 256 T HN 0.378 nan 8.240 nan 0.000 0.484 257 F N 3.048 122.948 119.950 -0.085 0.000 2.538 257 F HA 0.734 5.268 4.527 0.013 0.000 0.325 257 F C 0.163 175.811 175.800 -0.254 0.000 1.066 257 F CA -1.224 56.660 58.000 -0.194 0.000 0.946 257 F CB 1.271 40.173 39.000 -0.164 0.000 1.199 257 F HN 0.266 nan 8.300 nan 0.000 0.473 258 I N 3.203 123.519 120.570 -0.424 0.000 2.441 258 I HA 0.393 4.571 4.170 0.012 0.000 0.295 258 I C -0.637 175.272 176.117 -0.345 0.000 0.994 258 I CA -0.694 60.283 61.300 -0.539 0.000 1.144 258 I CB 1.602 38.758 38.000 -1.406 0.000 1.314 258 I HN 0.421 nan 8.210 nan 0.000 0.445 259 L N 7.274 128.476 121.223 -0.034 0.000 2.313 259 L HA 0.631 4.979 4.340 0.012 0.000 0.283 259 L C -0.223 176.738 176.870 0.152 0.000 1.013 259 L CA -0.531 54.336 54.840 0.045 0.000 0.816 259 L CB 1.639 43.711 42.059 0.021 0.000 1.236 259 L HN 0.499 nan 8.230 nan 0.000 0.419 260 I N -2.359 118.341 120.570 0.217 0.000 2.865 260 I HA 0.503 4.681 4.170 0.012 0.000 0.302 260 I C -0.459 175.750 176.117 0.153 0.000 1.140 260 I CA -0.915 60.528 61.300 0.239 0.000 1.021 260 I CB 1.971 40.179 38.000 0.347 0.000 1.233 260 I HN 0.422 nan 8.210 nan 0.000 0.427 261 H N 3.087 122.275 119.070 0.197 0.000 2.732 261 H HA 0.236 4.798 4.556 0.011 0.000 0.351 261 H C 0.129 175.549 175.328 0.154 0.000 1.090 261 H CA 0.079 56.222 56.048 0.158 0.000 1.431 261 H CB 1.924 31.754 29.762 0.113 0.000 1.447 261 H HN 0.629 nan 8.280 nan 0.000 0.582 262 K N 0.816 121.372 120.400 0.261 0.000 2.116 262 K HA -0.082 4.245 4.320 0.012 0.000 0.203 262 K C 0.283 176.963 176.600 0.135 0.000 1.052 262 K CA 0.752 57.148 56.287 0.180 0.000 0.952 262 K CB 0.275 32.878 32.500 0.171 0.000 0.729 262 K HN 0.424 nan 8.250 nan 0.000 0.446 263 D N 1.914 122.404 120.400 0.149 0.000 2.467 263 D HA 0.020 4.668 4.640 0.012 0.000 0.220 263 D C -0.714 175.633 176.300 0.078 0.000 1.103 263 D CA -0.123 53.932 54.000 0.092 0.000 0.886 263 D CB 0.476 41.320 40.800 0.073 0.000 1.025 263 D HN -0.109 nan 8.370 nan 0.000 0.514 264 Q N 2.970 122.811 119.800 0.068 0.000 2.323 264 Q HA 0.063 4.411 4.340 0.012 0.000 0.257 264 Q C 1.191 177.204 176.000 0.022 0.000 1.022 264 Q CA -0.045 55.791 55.803 0.055 0.000 0.919 264 Q CB 1.515 30.287 28.738 0.056 0.000 1.220 264 Q HN 0.587 nan 8.270 nan 0.000 0.427 265 K N 1.356 121.755 120.400 -0.001 0.000 2.305 265 K HA 0.018 4.346 4.320 0.012 0.000 0.199 265 K C 0.109 176.710 176.600 0.001 0.000 1.047 265 K CA 0.829 57.111 56.287 -0.009 0.000 0.976 265 K CB 0.430 32.911 32.500 -0.031 0.000 0.765 265 K HN 0.162 nan 8.250 nan 0.000 0.474 266 K N 2.079 122.485 120.400 0.011 0.000 2.724 266 K HA 0.194 4.521 4.320 0.012 0.000 0.198 266 K C -2.269 174.346 176.600 0.025 0.000 1.099 266 K CA -1.673 54.623 56.287 0.016 0.000 1.025 266 K CB 1.542 34.054 32.500 0.020 0.000 1.509 266 K HN -0.051 nan 8.250 nan 0.000 0.564 267 P HA -0.234 nan 4.420 nan 0.000 0.218 267 P C 0.386 177.697 177.300 0.018 0.000 1.146 267 P CA 1.533 64.644 63.100 0.020 0.000 0.813 267 P CB 0.436 32.144 31.700 0.014 0.000 0.778 268 E N 0.103 120.312 120.200 0.016 0.000 2.072 268 E HA -0.180 4.177 4.350 0.012 0.000 0.191 268 E C 2.358 178.971 176.600 0.023 0.000 0.985 268 E CA 0.979 57.387 56.400 0.014 0.000 0.801 268 E CB -1.029 28.677 29.700 0.009 0.000 0.750 268 E HN 0.219 nan 8.360 nan 0.000 0.452 269 Q N 0.417 120.236 119.800 0.032 0.000 2.050 269 Q HA -0.054 4.293 4.340 0.012 0.000 0.202 269 Q C 2.485 178.524 176.000 0.065 0.000 0.980 269 Q CA 1.771 57.605 55.803 0.051 0.000 0.840 269 Q CB -0.920 27.855 28.738 0.061 0.000 0.898 269 Q HN 0.473 nan 8.270 nan 0.000 0.424 270 G N 0.162 108.997 108.800 0.058 0.000 2.440 270 G HA2 -0.254 3.713 3.960 0.012 0.000 0.218 270 G HA3 -0.254 3.713 3.960 0.012 0.000 0.218 270 G C 1.497 176.393 174.900 -0.006 0.000 1.154 270 G CA 1.483 46.610 45.100 0.045 0.000 0.767 270 G HN 0.341 nan 8.290 nan 0.000 0.552 271 T N 0.899 115.452 114.554 -0.000 0.000 2.746 271 T HA -0.057 4.301 4.350 0.012 0.000 0.267 271 T C 2.234 176.934 174.700 -0.000 0.000 1.039 271 T CA 1.346 63.442 62.100 -0.007 0.000 1.142 271 T CB -0.107 68.766 68.868 0.009 0.000 0.866 271 T HN 0.232 nan 8.240 nan 0.000 0.444 272 E N 0.702 120.916 120.200 0.023 0.000 2.204 272 E HA -0.026 4.331 4.350 0.012 0.000 0.194 272 E C 2.425 179.054 176.600 0.048 0.000 0.989 272 E CA 0.474 56.901 56.400 0.046 0.000 0.824 272 E CB -0.391 29.336 29.700 0.046 0.000 0.756 272 E HN 0.321 nan 8.360 nan 0.000 0.477 273 V N 1.594 121.537 119.914 0.049 0.000 2.307 273 V HA -0.220 3.907 4.120 0.012 0.000 0.245 273 V C 2.501 178.600 176.094 0.008 0.000 1.045 273 V CA 1.238 63.592 62.300 0.090 0.000 1.024 273 V CB -0.477 31.465 31.823 0.199 0.000 0.651 273 V HN 0.211 nan 8.190 nan 0.000 0.449 274 L N -0.472 120.637 121.223 -0.190 0.000 2.046 274 L HA -0.221 4.127 4.340 0.012 0.000 0.208 274 L C 2.602 179.299 176.870 -0.289 0.000 1.077 274 L CA 1.787 56.280 54.840 -0.577 0.000 0.747 274 L CB -0.687 40.901 42.059 -0.787 0.000 0.896 274 L HN 0.308 nan 8.230 nan 0.000 0.432 275 K N -0.547 119.821 120.400 -0.053 0.000 2.097 275 K HA -0.212 4.116 4.320 0.012 0.000 0.206 275 K C 2.065 178.675 176.600 0.017 0.000 1.049 275 K CA 1.506 57.839 56.287 0.077 0.000 0.933 275 K CB -0.296 32.286 32.500 0.137 0.000 0.717 275 K HN 0.111 nan 8.250 nan 0.000 0.442 276 F N 1.032 120.777 119.950 -0.342 0.000 2.102 276 F HA -0.169 4.365 4.527 0.012 0.000 0.298 276 F C 1.707 177.069 175.800 -0.730 0.000 1.105 276 F CA 1.359 58.821 58.000 -0.897 0.000 1.239 276 F CB -0.400 37.997 39.000 -1.006 0.000 0.991 276 F HN -0.138 nan 8.300 nan 0.000 0.474 277 F N 0.746 120.379 119.950 -0.528 0.000 2.234 277 F HA -0.104 4.431 4.527 0.013 0.000 0.299 277 F C 2.365 177.891 175.800 -0.456 0.000 1.087 277 F CA 1.652 59.264 58.000 -0.647 0.000 1.340 277 F CB -1.029 37.824 39.000 -0.245 0.000 1.031 277 F HN 0.035 nan 8.300 nan 0.000 0.500 278 D N -1.010 119.449 120.400 0.098 0.000 2.117 278 D HA -0.245 4.403 4.640 0.012 0.000 0.198 278 D C 2.053 178.417 176.300 0.106 0.000 0.982 278 D CA 1.091 55.268 54.000 0.295 0.000 0.828 278 D CB -0.407 40.646 40.800 0.422 0.000 0.967 278 D HN 0.373 nan 8.370 nan 0.000 0.464 279 W N 1.292 122.460 121.300 -0.220 0.000 2.363 279 W HA -0.114 4.553 4.660 0.012 0.000 0.296 279 W C 2.126 178.365 176.519 -0.467 0.000 1.212 279 W CA 2.209 59.411 57.345 -0.239 0.000 1.260 279 W CB -0.299 29.066 29.460 -0.160 0.000 1.131 279 W HN -0.006 nan 8.180 nan 0.000 0.530 280 A N -0.561 121.902 122.820 -0.594 0.000 1.933 280 A HA -0.191 4.137 4.320 0.012 0.000 0.218 280 A C 1.703 178.719 177.584 -0.947 0.000 1.175 280 A CA 1.633 52.872 52.037 -1.331 0.000 0.628 280 A CB -1.304 16.445 19.000 -2.085 0.000 0.814 280 A HN 0.496 nan 8.150 nan 0.000 0.444 281 Y N 0.061 120.068 120.300 -0.489 0.000 2.263 281 Y HA -0.049 4.508 4.550 0.012 0.000 0.292 281 Y C 2.343 178.078 175.900 -0.275 0.000 1.130 281 Y CA 1.377 59.298 58.100 -0.297 0.000 1.179 281 Y CB -0.337 38.011 38.460 -0.187 0.000 0.998 281 Y HN 0.254 nan 8.280 nan 0.000 0.532 282 K N -0.888 119.443 120.400 -0.115 0.000 2.103 282 K HA -0.075 4.252 4.320 0.012 0.000 0.204 282 K C 1.741 178.171 176.600 -0.283 0.000 1.052 282 K CA 1.847 58.047 56.287 -0.145 0.000 0.945 282 K CB -0.147 32.298 32.500 -0.092 0.000 0.722 282 K HN 0.393 nan 8.250 nan 0.000 0.443 283 T N -4.078 110.137 114.554 -0.566 0.000 3.058 283 T HA 0.133 4.491 4.350 0.012 0.000 0.278 283 T C 1.370 175.675 174.700 -0.659 0.000 0.974 283 T CA 0.010 61.729 62.100 -0.636 0.000 0.893 283 T CB 0.978 69.319 68.868 -0.878 0.000 1.138 283 T HN 0.112 nan 8.240 nan 0.000 0.529 284 G N 0.481 108.853 108.800 -0.713 0.000 3.233 284 G HA2 0.495 4.462 3.960 0.012 0.000 0.227 284 G HA3 0.495 4.462 3.960 0.012 0.000 0.227 284 G C 1.376 176.381 174.900 0.174 0.000 1.175 284 G CA 0.387 45.252 45.100 -0.392 0.000 0.781 284 G HN 0.598 nan 8.290 nan 0.000 0.542 285 A N 1.420 124.265 122.820 0.042 0.000 1.877 285 A HA -0.036 4.291 4.320 0.012 0.000 0.216 285 A C 2.171 179.830 177.584 0.125 0.000 1.186 285 A CA 2.155 54.266 52.037 0.123 0.000 0.620 285 A CB -0.266 18.764 19.000 0.050 0.000 0.822 285 A HN 0.348 nan 8.150 nan 0.000 0.443 286 K N 0.092 120.536 120.400 0.074 0.000 2.097 286 K HA -0.159 4.168 4.320 0.012 0.000 0.206 286 K C 2.069 178.727 176.600 0.098 0.000 1.049 286 K CA 1.987 58.314 56.287 0.068 0.000 0.933 286 K CB -0.341 32.182 32.500 0.038 0.000 0.717 286 K HN 0.630 nan 8.250 nan 0.000 0.442 287 Q N -0.597 119.294 119.800 0.152 0.000 2.119 287 Q HA -0.029 4.318 4.340 0.012 0.000 0.201 287 Q C 2.124 178.173 176.000 0.081 0.000 0.972 287 Q CA 1.242 57.134 55.803 0.148 0.000 0.847 287 Q CB -0.140 28.753 28.738 0.259 0.000 0.903 287 Q HN 0.460 nan 8.270 nan 0.000 0.433 288 A N 1.648 124.542 122.820 0.125 0.000 1.873 288 A HA -0.202 4.125 4.320 0.012 0.000 0.215 288 A C 1.665 179.339 177.584 0.150 0.000 1.186 288 A CA 1.587 53.657 52.037 0.055 0.000 0.616 288 A CB -0.683 18.398 19.000 0.135 0.000 0.823 288 A HN 0.398 nan 8.150 nan 0.000 0.442 289 N N -0.018 118.757 118.700 0.125 0.000 2.120 289 N HA -0.156 4.592 4.740 0.012 0.000 0.188 289 N C 0.934 176.478 175.510 0.058 0.000 1.024 289 N CA 1.198 54.302 53.050 0.089 0.000 0.852 289 N CB -0.239 38.288 38.487 0.068 0.000 1.003 289 N HN 0.380 nan 8.380 nan 0.000 0.424 290 D N 0.548 120.979 120.400 0.051 0.000 2.221 290 D HA -0.086 4.561 4.640 0.012 0.000 0.204 290 D C 1.132 177.437 176.300 0.009 0.000 0.982 290 D CA 0.749 54.765 54.000 0.026 0.000 0.857 290 D CB -0.014 40.803 40.800 0.028 0.000 0.934 290 D HN 0.137 nan 8.370 nan 0.000 0.475 291 L N 0.673 121.917 121.223 0.035 0.000 2.653 291 L HA 0.078 4.425 4.340 0.012 0.000 0.231 291 L C -0.124 176.704 176.870 -0.070 0.000 1.153 291 L CA 0.368 55.212 54.840 0.006 0.000 0.933 291 L CB -0.551 41.575 42.059 0.112 0.000 1.175 291 L HN -0.044 nan 8.230 nan 0.000 0.473 292 D N -1.161 119.234 120.400 -0.008 0.000 2.907 292 D HA -0.279 4.368 4.640 0.012 0.000 0.226 292 D C -0.359 175.920 176.300 -0.034 0.000 1.141 292 D CA 0.726 54.725 54.000 -0.002 0.000 0.779 292 D CB -1.406 39.466 40.800 0.120 0.000 1.095 292 D HN 0.247 nan 8.370 nan 0.000 0.430 293 Y N 0.234 120.572 120.300 0.064 0.000 2.387 293 Y HA 0.562 5.119 4.550 0.013 0.000 0.336 293 Y C 0.840 176.803 175.900 0.106 0.000 1.067 293 Y CA -0.611 57.531 58.100 0.070 0.000 1.114 293 Y CB 1.498 39.924 38.460 -0.057 0.000 1.208 293 Y HN 0.059 nan 8.280 nan 0.000 0.458 294 A N 1.927 124.924 122.820 0.294 0.000 2.304 294 A HA 0.611 4.939 4.320 0.012 0.000 0.301 294 A C -0.174 177.525 177.584 0.192 0.000 1.132 294 A CA -0.609 51.554 52.037 0.210 0.000 0.819 294 A CB 0.267 19.392 19.000 0.207 0.000 1.094 294 A HN 0.715 nan 8.150 nan 0.000 0.492 295 S N 0.671 116.459 115.700 0.146 0.000 2.617 295 S HA 0.434 4.912 4.470 0.012 0.000 0.269 295 S C 0.038 174.675 174.600 0.062 0.000 1.292 295 S CA -0.498 57.778 58.200 0.125 0.000 1.010 295 S CB 0.432 63.692 63.200 0.099 0.000 0.944 295 S HN 0.498 nan 8.310 nan 0.000 0.536 296 L N 2.607 123.825 121.223 -0.008 0.000 2.436 296 L HA 0.385 4.733 4.340 0.012 0.000 0.265 296 L C -2.026 174.748 176.870 -0.159 0.000 1.168 296 L CA -1.739 53.005 54.840 -0.161 0.000 0.815 296 L CB -0.874 40.978 42.059 -0.345 0.000 1.109 296 L HN 0.400 nan 8.230 nan 0.000 0.462 297 P HA 0.116 nan 4.420 nan 0.000 0.272 297 P C 0.014 177.207 177.300 -0.177 0.000 1.223 297 P CA -0.316 62.717 63.100 -0.112 0.000 0.784 297 P CB 0.511 32.185 31.700 -0.044 0.000 0.923 298 D N 0.401 120.725 120.400 -0.126 0.000 2.190 298 D HA -0.170 4.477 4.640 0.012 0.000 0.200 298 D C 1.782 177.985 176.300 -0.163 0.000 0.992 298 D CA 1.919 55.830 54.000 -0.148 0.000 0.854 298 D CB -0.530 40.215 40.800 -0.093 0.000 0.936 298 D HN 0.438 nan 8.370 nan 0.000 0.462 299 S N -0.076 115.555 115.700 -0.114 0.000 2.399 299 S HA -0.109 4.368 4.470 0.012 0.000 0.231 299 S C 2.183 176.707 174.600 -0.127 0.000 1.022 299 S CA 0.847 58.996 58.200 -0.084 0.000 0.983 299 S CB -0.518 62.672 63.200 -0.017 0.000 0.803 299 S HN 0.134 nan 8.310 nan 0.000 0.480 300 V N 2.073 121.848 119.914 -0.232 0.000 2.488 300 V HA -0.055 4.072 4.120 0.012 0.000 0.246 300 V C 2.740 178.586 176.094 -0.413 0.000 1.046 300 V CA 1.253 63.360 62.300 -0.321 0.000 1.053 300 V CB -0.688 30.737 31.823 -0.663 0.000 0.679 300 V HN 0.588 nan 8.190 nan 0.000 0.458 301 V N -0.466 119.139 119.914 -0.516 0.000 2.427 301 V HA -0.161 3.967 4.120 0.012 0.000 0.248 301 V C 2.413 178.188 176.094 -0.531 0.000 1.051 301 V CA 1.960 63.810 62.300 -0.750 0.000 1.048 301 V CB -0.503 30.712 31.823 -1.014 0.000 0.666 301 V HN 0.501 nan 8.190 nan 0.000 0.456 302 E N 0.241 120.252 120.200 -0.314 0.000 2.110 302 E HA -0.250 4.108 4.350 0.012 0.000 0.193 302 E C 2.241 178.744 176.600 -0.162 0.000 0.988 302 E CA 1.860 58.141 56.400 -0.198 0.000 0.804 302 E CB -0.332 29.301 29.700 -0.112 0.000 0.745 302 E HN 0.798 nan 8.360 nan 0.000 0.458 303 Q N 0.150 119.879 119.800 -0.117 0.000 2.079 303 Q HA -0.099 4.249 4.340 0.012 0.000 0.200 303 Q C 2.304 178.302 176.000 -0.004 0.000 0.974 303 Q CA 1.125 56.936 55.803 0.013 0.000 0.840 303 Q CB 0.153 28.995 28.738 0.173 0.000 0.898 303 Q HN 0.095 nan 8.270 nan 0.000 0.430 304 V N 0.691 120.467 119.914 -0.229 0.000 2.343 304 V HA -0.288 3.839 4.120 0.012 0.000 0.247 304 V C 2.182 177.746 176.094 -0.883 0.000 1.051 304 V CA 1.837 63.824 62.300 -0.522 0.000 1.036 304 V CB -0.479 30.803 31.823 -0.901 0.000 0.654 304 V HN 0.314 nan 8.190 nan 0.000 0.451 305 R N 0.083 120.126 120.500 -0.762 0.000 2.073 305 R HA -0.144 4.204 4.340 0.012 0.000 0.234 305 R C 2.452 178.679 176.300 -0.121 0.000 1.134 305 R CA 1.552 57.351 56.100 -0.501 0.000 0.952 305 R CB -0.639 29.566 30.300 -0.157 0.000 0.850 305 R HN 0.537 nan 8.270 nan 0.000 0.433 306 A N 1.104 123.878 122.820 -0.077 0.000 1.933 306 A HA -0.112 4.215 4.320 0.012 0.000 0.218 306 A C 2.323 179.920 177.584 0.021 0.000 1.175 306 A CA 1.707 53.755 52.037 0.017 0.000 0.628 306 A CB -0.566 18.442 19.000 0.014 0.000 0.814 306 A HN 0.415 nan 8.150 nan 0.000 0.444 307 A N -1.720 121.092 122.820 -0.013 0.000 2.014 307 A HA -0.064 4.264 4.320 0.012 0.000 0.218 307 A C 1.908 179.405 177.584 -0.145 0.000 1.163 307 A CA 1.178 53.225 52.037 0.018 0.000 0.652 307 A CB -0.651 18.516 19.000 0.277 0.000 0.808 307 A HN 0.708 nan 8.150 nan 0.000 0.449 308 W N 0.710 121.810 121.300 -0.333 0.000 2.355 308 W HA -0.067 4.598 4.660 0.009 0.000 0.309 308 W C 2.100 178.510 176.519 -0.182 0.000 1.206 308 W CA 1.317 58.393 57.345 -0.449 0.000 1.284 308 W CB -0.778 28.333 29.460 -0.582 0.000 1.145 308 W HN 0.354 nan 8.180 nan 0.000 0.502 309 K N -0.981 119.569 120.400 0.249 0.000 2.147 309 K HA -0.117 4.210 4.320 0.012 0.000 0.205 309 K C 1.824 178.478 176.600 0.091 0.000 1.049 309 K CA 1.878 58.290 56.287 0.208 0.000 0.936 309 K CB -0.481 32.144 32.500 0.208 0.000 0.722 309 K HN 0.019 nan 8.250 nan 0.000 0.446 310 T N 0.600 115.186 114.554 0.052 0.000 3.009 310 T HA 0.036 4.394 4.350 0.012 0.000 0.258 310 T C 1.388 176.093 174.700 0.009 0.000 1.063 310 T CA 0.729 62.847 62.100 0.031 0.000 1.139 310 T CB 0.040 68.930 68.868 0.037 0.000 0.890 310 T HN 0.250 nan 8.240 nan 0.000 0.471 311 N N 0.253 118.920 118.700 -0.055 0.000 2.407 311 N HA 0.134 4.882 4.740 0.012 0.000 0.182 311 N C -0.285 175.189 175.510 -0.059 0.000 1.079 311 N CA 0.233 53.243 53.050 -0.067 0.000 0.882 311 N CB 0.794 39.183 38.487 -0.164 0.000 1.106 311 N HN 0.241 nan 8.380 nan 0.000 0.461 312 I N 2.425 122.941 120.570 -0.089 0.000 2.297 312 I HA 0.290 4.468 4.170 0.012 0.000 0.291 312 I C -0.023 176.092 176.117 -0.003 0.000 1.033 312 I CA 0.049 61.318 61.300 -0.051 0.000 1.253 312 I CB 0.658 38.580 38.000 -0.129 0.000 1.396 312 I HN -0.154 nan 8.210 nan 0.000 0.476 313 K N 3.681 124.093 120.400 0.021 0.000 2.480 313 K HA 0.419 4.746 4.320 0.012 0.000 0.258 313 K C -0.832 175.785 176.600 0.029 0.000 0.990 313 K CA -0.899 55.404 56.287 0.026 0.000 0.857 313 K CB 2.072 34.590 32.500 0.029 0.000 1.384 313 K HN 0.542 nan 8.250 nan 0.000 0.446 314 D N -0.802 119.612 120.400 0.023 0.000 2.451 314 D HA 0.007 4.654 4.640 0.012 0.000 0.259 314 D C 0.708 177.021 176.300 0.021 0.000 1.201 314 D CA -0.562 53.450 54.000 0.021 0.000 1.028 314 D CB 0.676 41.485 40.800 0.015 0.000 1.095 314 D HN 0.401 nan 8.370 nan 0.000 0.539 315 S N -1.296 114.414 115.700 0.017 0.000 2.584 315 S HA -0.095 4.382 4.470 0.012 0.000 0.240 315 S C 1.029 175.638 174.600 0.015 0.000 0.975 315 S CA 0.280 58.490 58.200 0.016 0.000 0.949 315 S CB -0.566 62.640 63.200 0.011 0.000 0.761 315 S HN 0.346 nan 8.310 nan 0.000 0.536 316 S N 0.440 116.148 115.700 0.014 0.000 2.575 316 S HA 0.518 4.995 4.470 0.012 0.000 0.237 316 S C 1.284 175.893 174.600 0.015 0.000 0.975 316 S CA 0.007 58.215 58.200 0.013 0.000 0.960 316 S CB 0.186 63.392 63.200 0.010 0.000 0.822 316 S HN 0.945 nan 8.310 nan 0.000 0.472 317 G N 2.167 110.978 108.800 0.019 0.000 2.166 317 G HA2 -0.271 3.697 3.960 0.012 0.000 0.260 317 G HA3 -0.271 3.697 3.960 0.012 0.000 0.260 317 G C 0.091 175.003 174.900 0.019 0.000 0.986 317 G CA 0.141 45.254 45.100 0.021 0.000 0.683 317 G HN 0.380 nan 8.290 nan 0.000 0.527 318 K N 1.462 121.872 120.400 0.017 0.000 2.276 318 K HA 0.343 4.670 4.320 0.012 0.000 0.285 318 K C -2.057 174.554 176.600 0.018 0.000 1.062 318 K CA -1.899 54.397 56.287 0.015 0.000 0.918 318 K CB 1.404 33.910 32.500 0.011 0.000 1.055 318 K HN 0.144 nan 8.250 nan 0.000 0.477 319 P HA 0.013 nan 4.420 nan 0.000 0.269 319 P C 0.220 177.538 177.300 0.030 0.000 1.209 319 P CA 0.041 63.160 63.100 0.032 0.000 0.776 319 P CB 0.724 32.450 31.700 0.043 0.000 0.876 320 L N 0.832 122.078 121.223 0.039 0.000 2.667 320 L HA 0.265 4.613 4.340 0.012 0.000 0.232 320 L C 0.542 177.465 176.870 0.089 0.000 1.138 320 L CA 0.194 55.054 54.840 0.034 0.000 0.921 320 L CB -0.322 41.740 42.059 0.005 0.000 1.180 320 L HN 0.424 nan 8.230 nan 0.000 0.487 321 Y N 0.000 120.277 120.300 -0.039 0.000 2.660 321 Y HA 0.000 4.556 4.550 0.010 0.000 0.201 321 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 321 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 321 Y HN 0.000 nan 8.280 nan 0.000 0.758