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 1qul_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 AVVRRATGSG 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 0.000 176.572 176.600 -0.047 0.000 1.382 1 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 1 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 2 A N 2.658 125.451 122.820 -0.045 0.000 2.340 2 A HA 0.722 5.048 4.320 0.011 0.000 0.331 2 A C -0.726 176.843 177.584 -0.026 0.000 1.140 2 A CA -0.446 51.578 52.037 -0.021 0.000 0.801 2 A CB 2.032 21.033 19.000 0.002 0.000 1.234 2 A HN 0.339 nan 8.150 nan 0.000 0.469 3 S N 1.492 117.183 115.700 -0.015 0.000 2.498 3 S HA 0.597 5.073 4.470 0.011 0.000 0.324 3 S C -1.115 173.484 174.600 -0.002 0.000 1.071 3 S CA -0.454 57.735 58.200 -0.018 0.000 1.113 3 S CB -0.359 62.831 63.200 -0.018 0.000 0.976 3 S HN 0.508 nan 8.310 nan 0.000 0.462 4 L N 4.224 125.445 121.223 -0.003 0.000 2.334 4 L HA 0.708 5.054 4.340 0.011 0.000 0.273 4 L C 0.395 177.269 176.870 0.007 0.000 1.013 4 L CA -0.207 54.654 54.840 0.036 0.000 0.816 4 L CB 1.894 43.997 42.059 0.073 0.000 1.278 4 L HN 0.804 nan 8.230 nan 0.000 0.431 5 T N -1.123 113.421 114.554 -0.017 0.000 2.848 5 T HA 0.886 5.242 4.350 0.011 0.000 0.285 5 T C -0.250 174.195 174.700 -0.424 0.000 0.995 5 T CA -0.686 61.331 62.100 -0.139 0.000 0.970 5 T CB 1.726 70.529 68.868 -0.107 0.000 0.976 5 T HN 0.800 nan 8.240 nan 0.000 0.441 6 G N 0.628 109.039 108.800 -0.649 0.000 2.574 6 G HA2 0.862 4.828 3.960 0.011 0.000 0.299 6 G HA3 0.862 4.828 3.960 0.011 0.000 0.299 6 G C -1.292 173.259 174.900 -0.582 0.000 1.298 6 G CA -0.828 43.539 45.100 -1.221 0.000 0.952 6 G HN 1.262 nan 8.290 nan 0.000 0.477 7 A N -0.515 122.044 122.820 -0.434 0.000 2.547 7 A HA 1.037 5.363 4.320 0.011 0.000 0.297 7 A C 0.175 177.678 177.584 -0.135 0.000 1.056 7 A CA 0.400 52.180 52.037 -0.428 0.000 0.688 7 A CB 1.522 20.360 19.000 -0.270 0.000 1.282 7 A HN 2.510 nan 8.150 nan 0.000 0.400 8 G N -0.359 108.364 108.800 -0.127 0.000 2.470 8 G HA2 0.582 4.548 3.960 0.011 0.000 0.145 8 G HA3 0.582 4.548 3.960 0.011 0.000 0.145 8 G C 0.320 175.367 174.900 0.245 0.000 1.223 8 G CA 0.249 45.426 45.100 0.129 0.000 1.058 8 G HN 2.326 nan 8.290 nan 0.000 0.469 9 A N 0.020 123.032 122.820 0.321 0.000 2.603 9 A HA 0.434 4.761 4.320 0.011 0.000 0.235 9 A C 1.737 179.539 177.584 0.363 0.000 1.035 9 A CA 2.130 54.347 52.037 0.300 0.000 0.755 9 A CB -0.137 19.016 19.000 0.255 0.000 0.954 9 A HN 2.193 nan 8.150 nan 0.000 0.511 10 T N 0.369 115.093 114.554 0.282 0.000 3.057 10 T HA -0.043 4.313 4.350 0.011 0.000 0.254 10 T C 1.409 176.318 174.700 0.348 0.000 1.094 10 T CA 0.993 63.265 62.100 0.286 0.000 1.088 10 T CB -0.377 68.571 68.868 0.133 0.000 0.934 10 T HN 0.643 nan 8.240 nan 0.000 0.497 11 F N 4.641 124.677 119.950 0.143 0.000 2.085 11 F HA -0.041 4.493 4.527 0.011 0.000 0.299 11 F C -0.982 174.913 175.800 0.159 0.000 1.096 11 F CA 1.343 59.445 58.000 0.170 0.000 1.227 11 F CB -0.659 38.412 39.000 0.118 0.000 0.983 11 F HN 0.208 nan 8.300 nan 0.000 0.482 12 P HA 0.250 nan 4.420 nan 0.000 0.275 12 P C 1.016 177.895 177.300 -0.701 0.000 1.310 12 P CA 1.039 63.847 63.100 -0.487 0.000 0.904 12 P CB 0.255 31.420 31.700 -0.891 0.000 1.381 13 A N 2.050 124.744 122.820 -0.211 0.000 1.927 13 A HA -0.140 4.187 4.320 0.011 0.000 0.220 13 A C -0.169 177.338 177.584 -0.128 0.000 1.185 13 A CA 2.026 54.032 52.037 -0.051 0.000 0.639 13 A CB -2.227 16.954 19.000 0.302 0.000 0.820 13 A HN 0.206 nan 8.150 nan 0.000 0.451 14 P HA -0.130 nan 4.420 nan 0.000 0.216 14 P C 1.713 178.865 177.300 -0.246 0.000 1.150 14 P CA 1.401 64.393 63.100 -0.179 0.000 0.843 14 P CB -0.057 31.518 31.700 -0.208 0.000 0.787 15 V N -1.985 117.619 119.914 -0.517 0.000 2.535 15 V HA -0.183 3.944 4.120 0.011 0.000 0.246 15 V C 1.898 177.605 176.094 -0.645 0.000 1.045 15 V CA 1.508 63.345 62.300 -0.772 0.000 1.058 15 V CB -1.069 29.988 31.823 -1.278 0.000 0.689 15 V HN -0.028 nan 8.190 nan 0.000 0.461 16 Y N 0.955 120.960 120.300 -0.492 0.000 2.200 16 Y HA -0.025 4.531 4.550 0.011 0.000 0.290 16 Y C 2.653 178.598 175.900 0.075 0.000 1.137 16 Y CA 0.894 58.910 58.100 -0.140 0.000 1.163 16 Y CB -1.539 36.742 38.460 -0.299 0.000 0.988 16 Y HN 0.340 nan 8.280 nan 0.000 0.518 17 A N 0.059 122.979 122.820 0.166 0.000 1.902 17 A HA -0.214 4.113 4.320 0.011 0.000 0.217 17 A C 2.278 179.973 177.584 0.184 0.000 1.181 17 A CA 2.064 54.213 52.037 0.186 0.000 0.623 17 A CB -0.508 18.573 19.000 0.135 0.000 0.818 17 A HN 0.256 nan 8.150 nan 0.000 0.443 18 K N -0.923 119.548 120.400 0.118 0.000 2.057 18 K HA -0.150 4.176 4.320 0.011 0.000 0.207 18 K C 1.653 178.482 176.600 0.381 0.000 1.049 18 K CA 1.492 57.877 56.287 0.164 0.000 0.931 18 K CB -0.499 32.034 32.500 0.054 0.000 0.714 18 K HN 0.583 nan 8.250 nan 0.000 0.440 19 W N 0.756 122.220 121.300 0.274 0.000 2.335 19 W HA -0.010 4.656 4.660 0.010 0.000 0.311 19 W C 2.331 179.158 176.519 0.513 0.000 1.213 19 W CA 1.340 58.957 57.345 0.453 0.000 1.274 19 W CB -1.263 28.418 29.460 0.368 0.000 1.148 19 W HN 0.271 nan 8.180 nan 0.000 0.498 20 A N -0.043 123.145 122.820 0.613 0.000 1.877 20 A HA -0.264 4.063 4.320 0.011 0.000 0.216 20 A C 1.787 179.492 177.584 0.201 0.000 1.186 20 A CA 2.333 54.532 52.037 0.271 0.000 0.620 20 A CB -1.159 17.921 19.000 0.133 0.000 0.822 20 A HN 0.304 nan 8.150 nan 0.000 0.443 21 D N -1.171 119.360 120.400 0.217 0.000 2.104 21 D HA -0.130 4.516 4.640 0.011 0.000 0.194 21 D C 1.943 178.345 176.300 0.170 0.000 0.994 21 D CA 2.109 56.203 54.000 0.156 0.000 0.830 21 D CB -0.107 40.781 40.800 0.147 0.000 0.959 21 D HN 0.363 nan 8.370 nan 0.000 0.452 22 T N -0.981 113.742 114.554 0.283 0.000 2.746 22 T HA -0.185 4.171 4.350 0.011 0.000 0.267 22 T C 1.549 176.394 174.700 0.240 0.000 1.039 22 T CA 1.153 63.451 62.100 0.331 0.000 1.142 22 T CB -0.643 68.552 68.868 0.545 0.000 0.866 22 T HN 0.248 nan 8.240 nan 0.000 0.444 23 Y N 1.779 122.013 120.300 -0.109 0.000 2.165 23 Y HA -0.179 4.377 4.550 0.011 0.000 0.286 23 Y C 2.706 178.408 175.900 -0.331 0.000 1.155 23 Y CA 1.506 59.209 58.100 -0.663 0.000 1.164 23 Y CB -0.470 37.497 38.460 -0.822 0.000 0.978 23 Y HN 0.216 nan 8.280 nan 0.000 0.513 24 Q N -0.120 119.599 119.800 -0.136 0.000 2.079 24 Q HA -0.188 4.158 4.340 0.011 0.000 0.200 24 Q C 2.191 178.111 176.000 -0.133 0.000 0.974 24 Q CA 1.454 57.159 55.803 -0.164 0.000 0.840 24 Q CB -0.043 28.655 28.738 -0.067 0.000 0.898 24 Q HN 0.220 nan 8.270 nan 0.000 0.430 25 K N 0.165 120.535 120.400 -0.050 0.000 2.097 25 K HA -0.132 4.194 4.320 0.011 0.000 0.206 25 K C 1.788 178.363 176.600 -0.041 0.000 1.049 25 K CA 1.084 57.359 56.287 -0.019 0.000 0.933 25 K CB 0.164 32.689 32.500 0.042 0.000 0.717 25 K HN 0.296 nan 8.250 nan 0.000 0.442 26 E N -0.737 119.423 120.200 -0.067 0.000 2.190 26 E HA -0.037 4.320 4.350 0.011 0.000 0.191 26 E C 1.729 178.222 176.600 -0.178 0.000 0.978 26 E CA 1.200 57.561 56.400 -0.065 0.000 0.839 26 E CB 0.245 29.984 29.700 0.064 0.000 0.787 26 E HN 0.450 nan 8.360 nan 0.000 0.473 27 T N -4.419 109.917 114.554 -0.364 0.000 2.975 27 T HA 0.379 4.736 4.350 0.011 0.000 0.261 27 T C 1.522 176.023 174.700 -0.332 0.000 0.984 27 T CA 0.775 62.631 62.100 -0.407 0.000 0.911 27 T CB 0.901 69.327 68.868 -0.737 0.000 1.127 27 T HN 0.186 nan 8.240 nan 0.000 0.514 28 G N 2.195 110.819 108.800 -0.293 0.000 2.284 28 G HA2 -0.274 3.692 3.960 0.011 0.000 0.247 28 G HA3 -0.274 3.692 3.960 0.011 0.000 0.247 28 G C 0.091 174.861 174.900 -0.216 0.000 1.012 28 G CA -0.043 44.936 45.100 -0.203 0.000 0.618 28 G HN 0.639 nan 8.290 nan 0.000 0.521 29 N N 1.421 119.924 118.700 -0.329 0.000 2.407 29 N HA 0.303 5.049 4.740 0.011 0.000 0.250 29 N C 0.080 175.499 175.510 -0.150 0.000 1.236 29 N CA 0.700 53.612 53.050 -0.229 0.000 0.879 29 N CB 0.496 38.836 38.487 -0.246 0.000 1.088 29 N HN 0.516 nan 8.380 nan 0.000 0.450 30 K N 0.954 121.299 120.400 -0.091 0.000 2.274 30 K HA 0.490 4.816 4.320 0.011 0.000 0.262 30 K C -0.948 175.597 176.600 -0.091 0.000 0.961 30 K CA -0.665 55.576 56.287 -0.076 0.000 0.833 30 K CB 1.790 34.257 32.500 -0.055 0.000 1.102 30 K HN 0.146 nan 8.250 nan 0.000 0.436 31 V N 3.200 123.036 119.914 -0.130 0.000 2.407 31 V HA 0.227 4.353 4.120 0.011 0.000 0.291 31 V C -0.522 175.545 176.094 -0.045 0.000 1.018 31 V CA -1.002 61.196 62.300 -0.170 0.000 0.842 31 V CB 1.404 32.915 31.823 -0.520 0.000 0.996 31 V HN 0.750 nan 8.190 nan 0.000 0.426 32 N N 3.844 122.540 118.700 -0.007 0.000 2.444 32 N HA 0.271 5.017 4.740 0.011 0.000 0.262 32 N C -1.770 173.772 175.510 0.054 0.000 0.974 32 N CA -0.298 52.766 53.050 0.023 0.000 0.933 32 N CB 1.446 39.923 38.487 -0.017 0.000 1.137 32 N HN 0.664 nan 8.380 nan 0.000 0.498 33 Y N 2.667 122.975 120.300 0.013 0.000 2.328 33 Y HA 0.300 4.856 4.550 0.010 0.000 0.336 33 Y C -0.616 175.314 175.900 0.050 0.000 0.960 33 Y CA -0.628 57.498 58.100 0.044 0.000 1.134 33 Y CB 1.121 39.701 38.460 0.199 0.000 1.166 33 Y HN 0.420 nan 8.280 nan 0.000 0.464 34 Q N 4.196 123.602 119.800 -0.656 0.000 2.331 34 Q HA 0.421 4.767 4.340 0.011 0.000 0.257 34 Q C 0.078 175.724 176.000 -0.590 0.000 0.957 34 Q CA -0.570 54.965 55.803 -0.446 0.000 0.923 34 Q CB 1.435 29.996 28.738 -0.295 0.000 1.212 34 Q HN 0.977 nan 8.270 nan 0.000 0.443 35 G N 3.279 111.943 108.800 -0.228 0.000 2.621 35 G HA2 0.318 4.285 3.960 0.011 0.000 0.306 35 G HA3 0.318 4.285 3.960 0.011 0.000 0.306 35 G C 0.542 175.436 174.900 -0.010 0.000 0.893 35 G CA -0.241 44.849 45.100 -0.015 0.000 1.486 35 G HN 0.842 nan 8.290 nan 0.000 0.477 36 I N 0.366 120.916 120.570 -0.034 0.000 4.082 36 I HA 0.548 4.724 4.170 0.011 0.000 0.337 36 I C 0.712 176.851 176.117 0.037 0.000 1.352 36 I CA -0.111 61.185 61.300 -0.007 0.000 1.097 36 I CB 0.210 38.187 38.000 -0.038 0.000 1.048 36 I HN 0.558 nan 8.210 nan 0.000 0.393 37 G N 1.195 110.041 108.800 0.076 0.000 2.697 37 G HA2 -0.175 3.791 3.960 0.011 0.000 0.686 37 G HA3 -0.175 3.791 3.960 0.011 0.000 0.686 37 G C 0.064 175.025 174.900 0.103 0.000 1.179 37 G CA -0.182 44.977 45.100 0.098 0.000 0.765 37 G HN 0.078 nan 8.290 nan 0.000 0.649 38 S N 0.440 116.210 115.700 0.117 0.000 2.382 38 S HA -0.131 4.345 4.470 0.011 0.000 0.228 38 S C 2.717 177.355 174.600 0.063 0.000 1.027 38 S CA 2.073 60.332 58.200 0.099 0.000 0.991 38 S CB -0.236 63.015 63.200 0.084 0.000 0.823 38 S HN 0.922 nan 8.310 nan 0.000 0.469 39 S N 1.237 116.973 115.700 0.060 0.000 2.368 39 S HA -0.067 4.409 4.470 0.011 0.000 0.225 39 S C 2.212 176.833 174.600 0.035 0.000 1.030 39 S CA 1.162 59.387 58.200 0.041 0.000 0.999 39 S CB -0.895 62.337 63.200 0.055 0.000 0.844 39 S HN 0.663 nan 8.310 nan 0.000 0.459 40 G N 1.247 110.070 108.800 0.038 0.000 2.408 40 G HA2 -0.010 3.957 3.960 0.011 0.000 0.217 40 G HA3 -0.010 3.957 3.960 0.011 0.000 0.217 40 G C 1.439 176.350 174.900 0.017 0.000 1.150 40 G CA 0.846 45.960 45.100 0.023 0.000 0.776 40 G HN 0.558 nan 8.290 nan 0.000 0.542 41 G N 0.568 109.387 108.800 0.031 0.000 2.440 41 G HA2 -0.175 3.792 3.960 0.011 0.000 0.218 41 G HA3 -0.175 3.792 3.960 0.011 0.000 0.218 41 G C 1.780 176.701 174.900 0.034 0.000 1.154 41 G CA 1.310 46.434 45.100 0.039 0.000 0.767 41 G HN 0.320 nan 8.290 nan 0.000 0.552 42 V N 0.687 120.618 119.914 0.027 0.000 2.295 42 V HA -0.161 3.966 4.120 0.011 0.000 0.246 42 V C 2.770 178.871 176.094 0.011 0.000 1.049 42 V CA 2.283 64.588 62.300 0.009 0.000 1.024 42 V CB -0.481 31.337 31.823 -0.008 0.000 0.648 42 V HN 0.335 nan 8.190 nan 0.000 0.447 43 K N -0.313 120.096 120.400 0.015 0.000 2.057 43 K HA -0.202 4.124 4.320 0.011 0.000 0.207 43 K C 2.317 178.931 176.600 0.024 0.000 1.049 43 K CA 1.568 57.867 56.287 0.019 0.000 0.931 43 K CB -0.220 32.291 32.500 0.019 0.000 0.714 43 K HN 0.531 nan 8.250 nan 0.000 0.440 44 Q N 0.226 120.037 119.800 0.017 0.000 2.119 44 Q HA -0.151 4.195 4.340 0.011 0.000 0.201 44 Q C 2.199 178.223 176.000 0.040 0.000 0.972 44 Q CA 0.992 56.805 55.803 0.016 0.000 0.847 44 Q CB -0.119 28.613 28.738 -0.011 0.000 0.903 44 Q HN 0.251 nan 8.270 nan 0.000 0.433 45 I N 0.856 121.451 120.570 0.042 0.000 2.353 45 I HA -0.201 3.976 4.170 0.011 0.000 0.248 45 I C 1.933 178.119 176.117 0.114 0.000 1.119 45 I CA 1.044 62.386 61.300 0.069 0.000 1.417 45 I CB -0.089 37.926 38.000 0.026 0.000 1.078 45 I HN 0.113 nan 8.210 nan 0.000 0.421 46 I N 0.533 121.142 120.570 0.065 0.000 2.361 46 I HA -0.255 3.922 4.170 0.011 0.000 0.251 46 I C 2.275 178.475 176.117 0.139 0.000 1.133 46 I CA 1.287 62.646 61.300 0.099 0.000 1.413 46 I CB -0.563 37.467 38.000 0.051 0.000 1.073 46 I HN 0.272 nan 8.210 nan 0.000 0.424 47 A N -0.012 122.866 122.820 0.098 0.000 2.238 47 A HA -0.048 4.279 4.320 0.011 0.000 0.208 47 A C 0.935 178.566 177.584 0.078 0.000 1.177 47 A CA 0.237 52.318 52.037 0.074 0.000 0.804 47 A CB -0.323 18.704 19.000 0.044 0.000 0.823 47 A HN 0.600 nan 8.150 nan 0.000 0.482 48 N N -0.642 118.136 118.700 0.129 0.000 2.747 48 N HA -0.158 4.589 4.740 0.011 0.000 0.249 48 N C 0.762 176.305 175.510 0.055 0.000 1.107 48 N CA 1.437 54.549 53.050 0.103 0.000 0.707 48 N CB -1.900 36.602 38.487 0.026 0.000 1.054 48 N HN 0.796 nan 8.380 nan 0.000 0.555 49 T N -3.488 111.093 114.554 0.044 0.000 3.086 49 T HA 0.361 4.717 4.350 0.011 0.000 0.250 49 T C 0.810 175.509 174.700 -0.003 0.000 1.074 49 T CA 0.588 62.697 62.100 0.014 0.000 0.988 49 T CB 0.286 69.157 68.868 0.004 0.000 0.988 49 T HN 0.210 nan 8.240 nan 0.000 0.530 50 V N -2.671 117.248 119.914 0.009 0.000 3.114 50 V HA 0.526 4.652 4.120 0.011 0.000 0.308 50 V C -0.244 175.870 176.094 0.034 0.000 1.168 50 V CA -1.054 61.228 62.300 -0.030 0.000 1.015 50 V CB 2.008 33.765 31.823 -0.110 0.000 1.050 50 V HN -0.097 nan 8.190 nan 0.000 0.433 51 D N 0.956 121.375 120.400 0.032 0.000 2.224 51 D HA 0.122 4.768 4.640 0.011 0.000 0.205 51 D C 0.178 176.673 176.300 0.326 0.000 0.965 51 D CA 2.097 56.202 54.000 0.174 0.000 0.852 51 D CB 0.229 41.161 40.800 0.220 0.000 0.947 51 D HN 0.683 nan 8.370 nan 0.000 0.494 52 F N -1.424 118.621 119.950 0.158 0.000 2.628 52 F HA 0.641 5.174 4.527 0.010 0.000 0.309 52 F C -0.275 175.613 175.800 0.146 0.000 1.108 52 F CA -1.389 56.710 58.000 0.164 0.000 0.971 52 F CB 1.128 40.261 39.000 0.223 0.000 1.279 52 F HN -0.205 nan 8.300 nan 0.000 0.441 53 G N 0.496 109.464 108.800 0.280 0.000 2.491 53 G HA2 0.814 4.780 3.960 0.011 0.000 0.327 53 G HA3 0.814 4.780 3.960 0.011 0.000 0.327 53 G C -1.773 173.302 174.900 0.292 0.000 1.189 53 G CA -0.718 44.492 45.100 0.184 0.000 0.956 53 G HN 1.347 nan 8.290 nan 0.000 0.491 54 A N -0.348 122.635 122.820 0.272 0.000 2.408 54 A HA 0.764 5.090 4.320 0.011 0.000 0.295 54 A C -0.598 177.123 177.584 0.227 0.000 1.040 54 A CA -0.431 51.794 52.037 0.313 0.000 0.707 54 A CB 1.820 21.176 19.000 0.593 0.000 1.235 54 A HN 1.361 nan 8.150 nan 0.000 0.418 55 S N 0.805 116.611 115.700 0.177 0.000 2.548 55 S HA 0.445 4.921 4.470 0.011 0.000 0.276 55 S C -0.344 174.350 174.600 0.157 0.000 1.129 55 S CA -0.553 57.725 58.200 0.129 0.000 0.931 55 S CB 1.166 64.402 63.200 0.060 0.000 1.068 55 S HN 0.606 nan 8.310 nan 0.000 0.480 56 D N 2.475 122.916 120.400 0.068 0.000 2.234 56 D HA 0.105 4.751 4.640 0.011 0.000 0.205 56 D C 0.898 177.287 176.300 0.148 0.000 0.962 56 D CA 0.569 54.560 54.000 -0.016 0.000 0.855 56 D CB -0.034 40.620 40.800 -0.244 0.000 0.951 56 D HN 0.580 nan 8.370 nan 0.000 0.500 57 A N 2.843 125.665 122.820 0.003 0.000 2.354 57 A HA 0.378 4.705 4.320 0.011 0.000 0.281 57 A C -2.227 175.213 177.584 -0.240 0.000 1.174 57 A CA -1.121 50.746 52.037 -0.283 0.000 0.828 57 A CB 0.399 18.958 19.000 -0.735 0.000 1.099 57 A HN -0.077 nan 8.150 nan 0.000 0.516 58 P HA 0.326 nan 4.420 nan 0.000 0.278 58 P C -0.829 176.238 177.300 -0.388 0.000 1.238 58 P CA -0.351 62.385 63.100 -0.606 0.000 0.794 58 P CB 0.913 32.167 31.700 -0.743 0.000 0.955 59 L N 2.101 123.115 121.223 -0.349 0.000 2.350 59 L HA 0.228 4.574 4.340 0.011 0.000 0.275 59 L C 1.314 178.073 176.870 -0.184 0.000 1.099 59 L CA 0.290 55.000 54.840 -0.218 0.000 0.808 59 L CB 0.547 42.507 42.059 -0.166 0.000 1.149 59 L HN 0.483 nan 8.230 nan 0.000 0.442 60 S N 0.655 116.281 115.700 -0.122 0.000 2.589 60 S HA 0.058 4.535 4.470 0.011 0.000 0.265 60 S C 0.721 175.279 174.600 -0.069 0.000 1.342 60 S CA -0.496 57.652 58.200 -0.085 0.000 1.005 60 S CB 0.520 63.688 63.200 -0.054 0.000 0.909 60 S HN 0.617 nan 8.310 nan 0.000 0.555 61 D N 0.695 121.065 120.400 -0.050 0.000 2.123 61 D HA -0.115 4.531 4.640 0.011 0.000 0.196 61 D C 1.790 178.082 176.300 -0.013 0.000 0.992 61 D CA 1.674 55.657 54.000 -0.029 0.000 0.833 61 D CB -0.343 40.445 40.800 -0.021 0.000 0.954 61 D HN 0.869 nan 8.370 nan 0.000 0.455 62 E N 0.359 120.550 120.200 -0.014 0.000 2.047 62 E HA -0.223 4.134 4.350 0.011 0.000 0.191 62 E C 1.879 178.476 176.600 -0.005 0.000 0.987 62 E CA 1.069 57.466 56.400 -0.005 0.000 0.799 62 E CB 0.135 29.832 29.700 -0.006 0.000 0.752 62 E HN -0.087 nan 8.360 nan 0.000 0.449 63 K N 0.813 121.202 120.400 -0.019 0.000 2.103 63 K HA -0.131 4.195 4.320 0.011 0.000 0.207 63 K C 2.023 178.614 176.600 -0.015 0.000 1.048 63 K CA 1.237 57.512 56.287 -0.020 0.000 0.930 63 K CB -0.411 32.065 32.500 -0.039 0.000 0.716 63 K HN 0.188 nan 8.250 nan 0.000 0.444 64 L N -0.094 121.117 121.223 -0.020 0.000 2.017 64 L HA -0.149 4.197 4.340 0.011 0.000 0.208 64 L C 2.509 179.398 176.870 0.033 0.000 1.073 64 L CA 1.423 56.261 54.840 -0.002 0.000 0.745 64 L CB -0.706 41.349 42.059 -0.007 0.000 0.894 64 L HN 0.296 nan 8.230 nan 0.000 0.432 65 A N -0.574 122.267 122.820 0.035 0.000 1.902 65 A HA -0.236 4.090 4.320 0.011 0.000 0.217 65 A C 2.220 179.831 177.584 0.045 0.000 1.181 65 A CA 1.456 53.522 52.037 0.049 0.000 0.623 65 A CB -0.468 18.555 19.000 0.039 0.000 0.818 65 A HN 0.486 nan 8.150 nan 0.000 0.443 66 Q N -0.706 119.113 119.800 0.032 0.000 2.124 66 Q HA -0.152 4.194 4.340 0.011 0.000 0.202 66 Q C 1.104 177.131 176.000 0.044 0.000 0.977 66 Q CA 1.328 57.150 55.803 0.032 0.000 0.850 66 Q CB -0.075 28.675 28.738 0.020 0.000 0.901 66 Q HN 0.587 nan 8.270 nan 0.000 0.429 67 E N -0.818 119.408 120.200 0.043 0.000 2.474 67 E HA 0.092 4.449 4.350 0.011 0.000 0.195 67 E C 0.636 177.291 176.600 0.091 0.000 1.039 67 E CA 0.440 56.874 56.400 0.057 0.000 0.881 67 E CB 0.796 30.508 29.700 0.019 0.000 0.970 67 E HN 0.437 nan 8.360 nan 0.000 0.486 68 G N 1.989 110.847 108.800 0.096 0.000 2.305 68 G HA2 -0.290 3.676 3.960 0.011 0.000 0.287 68 G HA3 -0.290 3.676 3.960 0.011 0.000 0.287 68 G C 0.088 175.071 174.900 0.139 0.000 1.036 68 G CA 0.523 45.705 45.100 0.137 0.000 0.887 68 G HN 0.188 nan 8.290 nan 0.000 0.505 69 L N -1.445 119.826 121.223 0.080 0.000 2.322 69 L HA 0.879 5.225 4.340 0.011 0.000 0.269 69 L C 0.003 176.985 176.870 0.188 0.000 1.012 69 L CA -1.415 53.462 54.840 0.061 0.000 0.815 69 L CB 1.682 43.713 42.059 -0.048 0.000 1.295 69 L HN 0.118 nan 8.230 nan 0.000 0.438 70 F N 1.437 121.447 119.950 0.100 0.000 2.532 70 F HA 0.494 5.027 4.527 0.010 0.000 0.321 70 F C -0.463 175.474 175.800 0.228 0.000 1.089 70 F CA -0.356 57.756 58.000 0.186 0.000 0.926 70 F CB 1.723 40.873 39.000 0.249 0.000 1.168 70 F HN 0.418 nan 8.300 nan 0.000 0.459 71 Q N 6.116 125.459 119.800 -0.762 0.000 2.353 71 Q HA 0.603 4.949 4.340 0.011 0.000 0.268 71 Q C -2.017 173.730 176.000 -0.422 0.000 1.045 71 Q CA -0.802 54.739 55.803 -0.437 0.000 0.811 71 Q CB 2.149 30.713 28.738 -0.289 0.000 1.305 71 Q HN 0.644 nan 8.270 nan 0.000 0.447 72 F N 1.538 121.343 119.950 -0.242 0.000 2.591 72 F HA 0.754 5.287 4.527 0.010 0.000 0.309 72 F C -2.926 172.788 175.800 -0.142 0.000 1.098 72 F CA -2.643 55.187 58.000 -0.284 0.000 0.937 72 F CB 1.283 40.178 39.000 -0.174 0.000 1.250 72 F HN 0.308 nan 8.300 nan 0.000 0.447 73 P HA 0.267 nan 4.420 nan 0.000 0.281 73 P C -0.190 177.039 177.300 -0.119 0.000 1.249 73 P CA -0.170 62.733 63.100 -0.328 0.000 0.810 73 P CB 2.245 33.739 31.700 -0.344 0.000 1.008 74 T N -0.568 113.933 114.554 -0.088 0.000 3.151 74 T HA 0.273 4.629 4.350 0.011 0.000 0.239 74 T C 0.951 175.773 174.700 0.203 0.000 0.979 74 T CA 0.565 62.764 62.100 0.164 0.000 1.194 74 T CB -0.461 68.569 68.868 0.270 0.000 0.982 74 T HN 0.444 nan 8.240 nan 0.000 0.428 75 V N -1.250 118.721 119.914 0.095 0.000 3.182 75 V HA 0.748 4.874 4.120 0.011 0.000 0.308 75 V C -1.666 174.511 176.094 0.139 0.000 1.240 75 V CA -1.734 60.635 62.300 0.115 0.000 1.063 75 V CB 2.031 33.871 31.823 0.028 0.000 1.076 75 V HN 0.386 nan 8.190 nan 0.000 0.446 76 I N 1.460 122.162 120.570 0.221 0.000 2.389 76 I HA 0.786 4.963 4.170 0.011 0.000 0.288 76 I C 0.650 176.946 176.117 0.297 0.000 0.999 76 I CA -0.143 61.317 61.300 0.267 0.000 1.129 76 I CB 1.487 39.646 38.000 0.265 0.000 1.288 76 I HN 1.024 nan 8.210 nan 0.000 0.444 77 G N 3.462 112.435 108.800 0.289 0.000 3.108 77 G HA2 0.841 4.807 3.960 0.011 0.000 0.268 77 G HA3 0.841 4.807 3.960 0.011 0.000 0.268 77 G C -0.967 173.541 174.900 -0.653 0.000 1.361 77 G CA -0.958 44.033 45.100 -0.182 0.000 1.047 77 G HN 0.731 nan 8.290 nan 0.000 0.540 78 G N -1.588 106.392 108.800 -1.367 0.000 2.682 78 G HA2 0.536 4.502 3.960 0.011 0.000 0.300 78 G HA3 0.536 4.502 3.960 0.011 0.000 0.300 78 G C -1.439 173.152 174.900 -0.515 0.000 1.391 78 G CA -0.353 44.004 45.100 -1.237 0.000 0.990 78 G HN 0.702 nan 8.290 nan 0.000 0.501 79 V N 1.706 121.646 119.914 0.043 0.000 2.432 79 V HA 0.611 4.738 4.120 0.011 0.000 0.275 79 V C 0.615 176.920 176.094 0.351 0.000 1.043 79 V CA -0.456 61.956 62.300 0.186 0.000 0.925 79 V CB 0.912 32.914 31.823 0.299 0.000 0.985 79 V HN 0.906 nan 8.190 nan 0.000 0.466 80 V N 4.138 124.192 119.914 0.234 0.000 3.046 80 V HA 0.647 4.773 4.120 0.011 0.000 0.316 80 V C -0.855 175.407 176.094 0.280 0.000 1.104 80 V CA -1.027 61.471 62.300 0.331 0.000 1.006 80 V CB 2.371 34.269 31.823 0.125 0.000 1.058 80 V HN 0.493 nan 8.190 nan 0.000 0.440 81 L N 3.073 124.503 121.223 0.344 0.000 2.272 81 L HA 0.655 5.002 4.340 0.011 0.000 0.284 81 L C 0.712 177.750 176.870 0.281 0.000 1.045 81 L CA -0.087 54.934 54.840 0.301 0.000 0.842 81 L CB 0.309 42.585 42.059 0.361 0.000 1.224 81 L HN 1.044 nan 8.230 nan 0.000 0.430 82 A N 4.565 127.507 122.820 0.203 0.000 2.401 82 A HA 0.604 4.930 4.320 0.011 0.000 0.259 82 A C 0.113 177.780 177.584 0.139 0.000 1.103 82 A CA -0.269 51.869 52.037 0.169 0.000 0.789 82 A CB 0.665 19.728 19.000 0.104 0.000 1.035 82 A HN 0.590 nan 8.150 nan 0.000 0.491 83 V N 0.167 120.128 119.914 0.080 0.000 3.078 83 V HA 0.708 4.835 4.120 0.011 0.000 0.311 83 V C -0.604 175.457 176.094 -0.055 0.000 1.138 83 V CA -1.086 61.221 62.300 0.013 0.000 1.007 83 V CB 2.293 34.040 31.823 -0.126 0.000 1.045 83 V HN 0.782 nan 8.190 nan 0.000 0.432 84 N N 2.114 120.772 118.700 -0.070 0.000 2.804 84 N HA 0.505 5.251 4.740 0.011 0.000 0.251 84 N C -1.365 174.048 175.510 -0.163 0.000 1.250 84 N CA -0.283 52.723 53.050 -0.074 0.000 0.820 84 N CB 0.545 39.037 38.487 0.007 0.000 1.156 84 N HN 0.840 nan 8.380 nan 0.000 0.512 85 I N 3.454 123.855 120.570 -0.281 0.000 2.382 85 I HA 0.365 4.542 4.170 0.011 0.000 0.286 85 I C -1.901 174.091 176.117 -0.209 0.000 1.002 85 I CA -1.993 59.077 61.300 -0.384 0.000 1.135 85 I CB 2.121 39.705 38.000 -0.693 0.000 1.288 85 I HN 0.177 nan 8.210 nan 0.000 0.448 86 P HA 0.067 nan 4.420 nan 0.000 0.264 86 P C 0.793 178.048 177.300 -0.076 0.000 1.193 86 P CA 0.747 63.802 63.100 -0.075 0.000 0.763 86 P CB 1.180 32.860 31.700 -0.033 0.000 0.810 87 G N 1.979 110.740 108.800 -0.064 0.000 2.454 87 G HA2 -0.252 3.715 3.960 0.011 0.000 0.225 87 G HA3 -0.252 3.715 3.960 0.011 0.000 0.225 87 G C -0.160 174.698 174.900 -0.069 0.000 1.138 87 G CA -0.157 44.910 45.100 -0.056 0.000 0.667 87 G HN 0.519 nan 8.290 nan 0.000 0.512 88 L N 2.273 123.437 121.223 -0.098 0.000 2.397 88 L HA 0.545 4.891 4.340 0.011 0.000 0.271 88 L C 1.000 177.802 176.870 -0.114 0.000 1.148 88 L CA 0.160 54.935 54.840 -0.108 0.000 0.825 88 L CB 1.238 43.207 42.059 -0.150 0.000 1.117 88 L HN 0.703 nan 8.230 nan 0.000 0.456 89 K N 0.872 121.210 120.400 -0.104 0.000 2.132 89 K HA 0.515 4.841 4.320 0.011 0.000 0.241 89 K C 0.097 176.603 176.600 -0.156 0.000 1.000 89 K CA -0.645 55.574 56.287 -0.113 0.000 0.911 89 K CB 1.111 33.557 32.500 -0.090 0.000 1.093 89 K HN 0.413 nan 8.250 nan 0.000 0.460 90 S N -0.116 115.465 115.700 -0.198 0.000 2.558 90 S HA 0.272 4.748 4.470 0.011 0.000 0.288 90 S C 1.081 175.473 174.600 -0.347 0.000 1.318 90 S CA 1.000 58.999 58.200 -0.335 0.000 1.056 90 S CB -0.703 62.240 63.200 -0.428 0.000 0.853 90 S HN 1.128 nan 8.310 nan 0.000 0.505 91 G N 3.309 111.858 108.800 -0.419 0.000 2.184 91 G HA2 -0.299 3.667 3.960 0.011 0.000 0.264 91 G HA3 -0.299 3.667 3.960 0.011 0.000 0.264 91 G C 0.637 175.498 174.900 -0.065 0.000 0.975 91 G CA 0.845 45.818 45.100 -0.212 0.000 0.642 91 G HN 0.760 nan 8.290 nan 0.000 0.536 92 E N -0.891 119.258 120.200 -0.086 0.000 2.046 92 E HA 0.157 4.513 4.350 0.011 0.000 0.190 92 E C 1.383 177.978 176.600 -0.009 0.000 0.982 92 E CA 0.383 56.756 56.400 -0.045 0.000 0.800 92 E CB 0.020 29.679 29.700 -0.069 0.000 0.756 92 E HN 0.492 nan 8.360 nan 0.000 0.449 93 L N 1.150 122.365 121.223 -0.013 0.000 2.397 93 L HA 0.172 4.519 4.340 0.011 0.000 0.271 93 L C -0.945 175.978 176.870 0.088 0.000 1.148 93 L CA -0.103 54.755 54.840 0.030 0.000 0.825 93 L CB 1.476 43.537 42.059 0.004 0.000 1.117 93 L HN -0.210 nan 8.230 nan 0.000 0.456 94 V N 6.133 126.108 119.914 0.101 0.000 2.555 94 V HA 0.508 4.635 4.120 0.011 0.000 0.302 94 V C -0.076 176.097 176.094 0.133 0.000 1.038 94 V CA -0.623 61.747 62.300 0.118 0.000 0.887 94 V CB 1.657 33.534 31.823 0.089 0.000 0.991 94 V HN 0.626 nan 8.190 nan 0.000 0.434 95 L N 3.707 125.016 121.223 0.144 0.000 2.333 95 L HA 0.697 5.043 4.340 0.011 0.000 0.263 95 L C -0.831 176.099 176.870 0.100 0.000 1.014 95 L CA -0.740 54.187 54.840 0.146 0.000 0.820 95 L CB 2.449 44.630 42.059 0.202 0.000 1.352 95 L HN 0.797 nan 8.230 nan 0.000 0.421 96 D N 0.080 120.531 120.400 0.084 0.000 2.506 96 D HA 0.299 4.946 4.640 0.011 0.000 0.254 96 D C 0.873 177.209 176.300 0.060 0.000 1.089 96 D CA -0.394 53.640 54.000 0.056 0.000 1.050 96 D CB 1.230 42.050 40.800 0.032 0.000 1.221 96 D HN 0.490 nan 8.370 nan 0.000 0.589 97 G N -0.348 108.472 108.800 0.033 0.000 2.421 97 G HA2 -0.307 3.660 3.960 0.011 0.000 0.216 97 G HA3 -0.307 3.660 3.960 0.011 0.000 0.216 97 G C 1.390 176.224 174.900 -0.109 0.000 1.171 97 G CA 1.295 46.361 45.100 -0.056 0.000 0.775 97 G HN 0.549 nan 8.290 nan 0.000 0.543 98 K N 0.445 120.799 120.400 -0.076 0.000 2.026 98 K HA -0.044 4.282 4.320 0.011 0.000 0.208 98 K C 2.524 179.117 176.600 -0.012 0.000 1.048 98 K CA 2.073 58.326 56.287 -0.055 0.000 0.929 98 K CB -0.945 31.534 32.500 -0.036 0.000 0.713 98 K HN 0.250 nan 8.250 nan 0.000 0.439 99 T N 1.275 115.839 114.554 0.016 0.000 2.857 99 T HA -0.072 4.284 4.350 0.011 0.000 0.266 99 T C 1.582 176.325 174.700 0.071 0.000 1.048 99 T CA 1.091 63.217 62.100 0.044 0.000 1.139 99 T CB -0.274 68.629 68.868 0.058 0.000 0.874 99 T HN 0.178 nan 8.240 nan 0.000 0.455 100 L N 1.708 122.983 121.223 0.087 0.000 2.042 100 L HA 0.046 4.392 4.340 0.011 0.000 0.210 100 L C 2.512 179.462 176.870 0.134 0.000 1.076 100 L CA 2.061 56.993 54.840 0.153 0.000 0.749 100 L CB -1.167 40.991 42.059 0.165 0.000 0.893 100 L HN 0.282 nan 8.230 nan 0.000 0.432 101 G N -1.306 107.490 108.800 -0.006 0.000 2.422 101 G HA2 -0.266 3.700 3.960 0.011 0.000 0.218 101 G HA3 -0.266 3.700 3.960 0.011 0.000 0.218 101 G C 1.260 176.252 174.900 0.154 0.000 1.146 101 G CA 0.839 45.920 45.100 -0.030 0.000 0.769 101 G HN 0.436 nan 8.290 nan 0.000 0.547 102 D N 0.394 120.858 120.400 0.107 0.000 2.219 102 D HA -0.028 4.618 4.640 0.011 0.000 0.205 102 D C 2.478 178.835 176.300 0.095 0.000 0.970 102 D CA 0.314 54.375 54.000 0.101 0.000 0.851 102 D CB -0.025 40.807 40.800 0.052 0.000 0.943 102 D HN 0.382 nan 8.370 nan 0.000 0.488 103 I N -0.310 120.319 120.570 0.098 0.000 2.202 103 I HA -0.273 3.903 4.170 0.011 0.000 0.242 103 I C 1.936 178.082 176.117 0.048 0.000 1.091 103 I CA 0.883 62.194 61.300 0.019 0.000 1.368 103 I CB -0.195 37.808 38.000 0.006 0.000 1.058 103 I HN -0.041 nan 8.210 nan 0.000 0.410 104 Y N 0.520 120.918 120.300 0.163 0.000 2.421 104 Y HA -0.117 4.439 4.550 0.011 0.000 0.292 104 Y C 2.163 178.330 175.900 0.445 0.000 1.136 104 Y CA 1.084 59.375 58.100 0.319 0.000 1.255 104 Y CB -0.230 38.413 38.460 0.305 0.000 0.991 104 Y HN 0.121 nan 8.280 nan 0.000 0.552 105 L N -1.584 119.900 121.223 0.436 0.000 2.492 105 L HA 0.104 4.450 4.340 0.011 0.000 0.223 105 L C 1.840 178.800 176.870 0.150 0.000 1.132 105 L CA 0.868 55.894 54.840 0.310 0.000 0.850 105 L CB -0.416 41.785 42.059 0.237 0.000 0.966 105 L HN 0.366 nan 8.230 nan 0.000 0.454 106 G N -0.183 108.673 108.800 0.094 0.000 2.141 106 G HA2 -0.288 3.678 3.960 0.011 0.000 0.242 106 G HA3 -0.288 3.678 3.960 0.011 0.000 0.242 106 G C 0.993 175.894 174.900 0.002 0.000 0.982 106 G CA 0.468 45.580 45.100 0.019 0.000 0.662 106 G HN 0.339 nan 8.290 nan 0.000 0.527 107 K N -0.587 119.824 120.400 0.018 0.000 2.116 107 K HA 0.223 4.550 4.320 0.011 0.000 0.203 107 K C 1.121 177.707 176.600 -0.022 0.000 1.052 107 K CA 0.744 57.034 56.287 0.005 0.000 0.952 107 K CB 0.285 32.798 32.500 0.022 0.000 0.729 107 K HN 0.486 nan 8.250 nan 0.000 0.446 108 I N 2.185 122.729 120.570 -0.043 0.000 2.321 108 I HA 0.064 4.240 4.170 0.011 0.000 0.291 108 I C 0.792 176.821 176.117 -0.147 0.000 0.998 108 I CA -0.294 60.955 61.300 -0.085 0.000 1.227 108 I CB 1.383 39.330 38.000 -0.088 0.000 1.368 108 I HN -0.016 nan 8.210 nan 0.000 0.466 109 K N 4.620 124.936 120.400 -0.140 0.000 2.370 109 K HA 0.266 4.592 4.320 0.011 0.000 0.194 109 K C 0.128 176.601 176.600 -0.212 0.000 1.070 109 K CA 0.272 56.462 56.287 -0.163 0.000 0.998 109 K CB 0.524 32.968 32.500 -0.094 0.000 0.911 109 K HN 0.401 nan 8.250 nan 0.000 0.533 110 K N -0.070 120.220 120.400 -0.184 0.000 2.267 110 K HA 0.185 4.512 4.320 0.011 0.000 0.246 110 K C 0.484 176.986 176.600 -0.163 0.000 0.954 110 K CA -0.536 55.664 56.287 -0.144 0.000 0.824 110 K CB 1.047 33.531 32.500 -0.026 0.000 1.167 110 K HN -0.033 nan 8.250 nan 0.000 0.431 111 W N 1.183 122.494 121.300 0.019 0.000 2.465 111 W HA -0.135 4.531 4.660 0.010 0.000 0.268 111 W C 1.120 177.653 176.519 0.024 0.000 1.242 111 W CA 0.871 58.230 57.345 0.024 0.000 1.248 111 W CB 0.286 29.760 29.460 0.022 0.000 1.118 111 W HN 0.628 nan 8.180 nan 0.000 0.587 112 D N -0.629 119.897 120.400 0.210 0.000 2.460 112 D HA -0.005 4.641 4.640 0.011 0.000 0.229 112 D C -0.465 175.885 176.300 0.084 0.000 1.170 112 D CA -0.198 53.885 54.000 0.137 0.000 0.827 112 D CB -0.963 39.900 40.800 0.106 0.000 0.973 112 D HN 0.043 nan 8.370 nan 0.000 0.496 113 D N 0.619 121.058 120.400 0.065 0.000 2.423 113 D HA -0.076 4.570 4.640 0.011 0.000 0.238 113 D C 1.338 177.664 176.300 0.042 0.000 1.142 113 D CA -0.093 53.926 54.000 0.031 0.000 0.884 113 D CB 1.071 41.869 40.800 -0.003 0.000 1.199 113 D HN 0.101 nan 8.370 nan 0.000 0.438 114 E N 2.319 122.537 120.200 0.030 0.000 2.097 114 E HA -0.312 4.044 4.350 0.011 0.000 0.196 114 E C 1.690 178.310 176.600 0.035 0.000 1.000 114 E CA 1.307 57.725 56.400 0.031 0.000 0.804 114 E CB -0.122 29.590 29.700 0.021 0.000 0.740 114 E HN 0.595 nan 8.360 nan 0.000 0.454 115 A N 0.645 123.484 122.820 0.032 0.000 1.969 115 A HA -0.110 4.216 4.320 0.011 0.000 0.218 115 A C 2.092 179.708 177.584 0.055 0.000 1.169 115 A CA 1.111 53.169 52.037 0.036 0.000 0.635 115 A CB -0.384 18.633 19.000 0.028 0.000 0.810 115 A HN 0.335 nan 8.150 nan 0.000 0.445 116 I N -0.769 119.844 120.570 0.071 0.000 2.584 116 I HA -0.115 4.061 4.170 0.011 0.000 0.255 116 I C 2.858 179.034 176.117 0.099 0.000 1.145 116 I CA 0.738 62.103 61.300 0.109 0.000 1.462 116 I CB -0.280 37.820 38.000 0.168 0.000 1.102 116 I HN 0.318 nan 8.210 nan 0.000 0.433 117 A N 1.099 123.967 122.820 0.081 0.000 1.902 117 A HA -0.173 4.154 4.320 0.011 0.000 0.217 117 A C 2.287 179.903 177.584 0.052 0.000 1.181 117 A CA 1.381 53.458 52.037 0.066 0.000 0.623 117 A CB -0.304 18.729 19.000 0.055 0.000 0.818 117 A HN 0.174 nan 8.150 nan 0.000 0.443 118 K N -0.177 120.251 120.400 0.046 0.000 2.097 118 K HA -0.034 4.292 4.320 0.011 0.000 0.206 118 K C 1.755 178.379 176.600 0.040 0.000 1.049 118 K CA 1.040 57.350 56.287 0.038 0.000 0.933 118 K CB -0.557 31.962 32.500 0.032 0.000 0.717 118 K HN 0.547 nan 8.250 nan 0.000 0.442 119 L N 0.897 122.150 121.223 0.051 0.000 2.395 119 L HA -0.062 4.285 4.340 0.011 0.000 0.218 119 L C 0.449 177.352 176.870 0.055 0.000 1.130 119 L CA 0.594 55.467 54.840 0.054 0.000 0.826 119 L CB -0.026 42.074 42.059 0.069 0.000 0.941 119 L HN 0.118 nan 8.230 nan 0.000 0.451 120 N N -0.719 118.014 118.700 0.056 0.000 2.757 120 N HA 0.165 4.911 4.740 0.011 0.000 0.296 120 N C -1.995 173.539 175.510 0.040 0.000 1.874 120 N CA -0.853 52.227 53.050 0.050 0.000 0.885 120 N CB 1.110 39.634 38.487 0.061 0.000 1.242 120 N HN -0.082 nan 8.380 nan 0.000 0.488 121 P HA -0.183 nan 4.420 nan 0.000 0.219 121 P C 1.553 178.867 177.300 0.023 0.000 1.161 121 P CA 1.571 64.687 63.100 0.027 0.000 0.909 121 P CB 0.187 31.900 31.700 0.023 0.000 0.793 122 G N -1.545 107.267 108.800 0.021 0.000 2.572 122 G HA2 -0.009 3.957 3.960 0.011 0.000 0.216 122 G HA3 -0.009 3.957 3.960 0.011 0.000 0.216 122 G C 0.471 175.380 174.900 0.015 0.000 1.133 122 G CA -0.030 45.080 45.100 0.016 0.000 0.791 122 G HN 0.188 nan 8.290 nan 0.000 0.538 123 L N 0.374 121.609 121.223 0.019 0.000 2.397 123 L HA 0.267 4.614 4.340 0.011 0.000 0.271 123 L C 0.538 177.420 176.870 0.020 0.000 1.148 123 L CA -0.322 54.528 54.840 0.016 0.000 0.825 123 L CB 1.192 43.262 42.059 0.018 0.000 1.117 123 L HN -0.038 nan 8.230 nan 0.000 0.456 124 K N 3.668 124.076 120.400 0.013 0.000 2.257 124 K HA 0.276 4.602 4.320 0.011 0.000 0.270 124 K C -0.999 175.613 176.600 0.020 0.000 1.098 124 K CA -0.761 55.536 56.287 0.017 0.000 0.943 124 K CB 0.387 32.892 32.500 0.009 0.000 1.316 124 K HN 0.308 nan 8.250 nan 0.000 0.447 125 L N 5.948 127.196 121.223 0.041 0.000 2.349 125 L HA 0.377 4.723 4.340 0.011 0.000 0.275 125 L C -1.723 175.191 176.870 0.073 0.000 1.115 125 L CA -2.276 52.602 54.840 0.063 0.000 0.820 125 L CB 0.246 42.370 42.059 0.108 0.000 1.135 125 L HN 0.585 nan 8.230 nan 0.000 0.445 126 P HA 0.182 nan 4.420 nan 0.000 0.279 126 P C -0.139 177.240 177.300 0.133 0.000 1.252 126 P CA -0.489 62.662 63.100 0.085 0.000 0.811 126 P CB 0.872 32.608 31.700 0.060 0.000 1.035 127 S N -0.773 114.986 115.700 0.100 0.000 2.767 127 S HA 0.075 4.551 4.470 0.011 0.000 0.253 127 S C 0.613 175.280 174.600 0.112 0.000 1.082 127 S CA -0.439 57.819 58.200 0.096 0.000 1.148 127 S CB -0.707 62.529 63.200 0.061 0.000 0.808 127 S HN 0.472 nan 8.310 nan 0.000 0.466 128 Q N 2.219 122.126 119.800 0.178 0.000 2.327 128 Q HA 0.251 4.597 4.340 0.011 0.000 0.254 128 Q C -0.388 175.726 176.000 0.191 0.000 0.952 128 Q CA -0.022 55.905 55.803 0.207 0.000 0.884 128 Q CB 0.347 29.253 28.738 0.281 0.000 1.224 128 Q HN 0.580 nan 8.270 nan 0.000 0.422 129 N N 3.086 121.849 118.700 0.106 0.000 2.492 129 N HA 0.137 4.883 4.740 0.011 0.000 0.260 129 N C -0.546 174.960 175.510 -0.006 0.000 1.215 129 N CA -0.171 52.887 53.050 0.013 0.000 0.923 129 N CB 0.564 39.058 38.487 0.012 0.000 1.092 129 N HN 0.540 nan 8.380 nan 0.000 0.448 130 I N 1.596 122.031 120.570 -0.225 0.000 2.395 130 I HA 0.209 4.386 4.170 0.011 0.000 0.289 130 I C 0.218 176.261 176.117 -0.123 0.000 1.023 130 I CA -0.418 60.680 61.300 -0.337 0.000 1.350 130 I CB 0.998 38.559 38.000 -0.732 0.000 1.409 130 I HN 0.505 nan 8.210 nan 0.000 0.507 131 A N 7.249 130.068 122.820 -0.001 0.000 2.316 131 A HA 0.541 4.867 4.320 0.011 0.000 0.324 131 A C -0.383 177.138 177.584 -0.105 0.000 1.375 131 A CA -0.477 51.533 52.037 -0.045 0.000 0.882 131 A CB 0.432 19.437 19.000 0.008 0.000 1.152 131 A HN 0.468 nan 8.150 nan 0.000 0.512 132 V N 3.289 123.086 119.914 -0.196 0.000 2.555 132 V HA 0.265 4.391 4.120 0.011 0.000 0.286 132 V C 0.236 176.148 176.094 -0.303 0.000 1.044 132 V CA 0.063 62.182 62.300 -0.300 0.000 1.026 132 V CB 1.080 32.637 31.823 -0.443 0.000 0.981 132 V HN 0.580 nan 8.190 nan 0.000 0.480 133 V N 6.004 125.748 119.914 -0.282 0.000 2.769 133 V HA 0.858 4.984 4.120 0.011 0.000 0.312 133 V C -0.178 175.741 176.094 -0.291 0.000 1.061 133 V CA -0.852 61.223 62.300 -0.375 0.000 0.931 133 V CB 2.038 33.598 31.823 -0.438 0.000 1.010 133 V HN 1.096 nan 8.190 nan 0.000 0.433 134 R N 2.258 122.499 120.500 -0.431 0.000 2.810 134 R HA 0.683 5.029 4.340 0.011 0.000 0.266 134 R C -0.986 174.986 176.300 -0.548 0.000 1.061 134 R CA -1.059 54.693 56.100 -0.581 0.000 0.943 134 R CB 0.640 30.379 30.300 -0.935 0.000 1.237 134 R HN 0.366 nan 8.270 nan 0.000 0.459 135 R N 0.005 120.253 120.500 -0.419 0.000 2.490 135 R HA 0.377 4.724 4.340 0.011 0.000 0.280 135 R C 0.608 176.870 176.300 -0.064 0.000 1.077 135 R CA 0.315 56.325 56.100 -0.150 0.000 1.065 135 R CB 1.060 31.412 30.300 0.086 0.000 1.003 135 R HN 0.917 nan 8.270 nan 0.000 0.470 136 A N 1.704 124.521 122.820 -0.005 0.000 1.970 136 A HA -0.046 4.281 4.320 0.011 0.000 0.216 136 A C 0.968 178.623 177.584 0.119 0.000 1.170 136 A CA 1.615 53.682 52.037 0.049 0.000 0.645 136 A CB -0.021 19.004 19.000 0.042 0.000 0.816 136 A HN 0.798 nan 8.150 nan 0.000 0.447 137 T N -4.963 109.670 114.554 0.133 0.000 2.804 137 T HA 0.558 4.914 4.350 0.011 0.000 0.290 137 T C 0.448 175.259 174.700 0.185 0.000 1.099 137 T CA -0.142 62.048 62.100 0.149 0.000 1.011 137 T CB 0.805 69.734 68.868 0.102 0.000 1.291 137 T HN 0.862 nan 8.240 nan 0.000 0.523 138 G N 0.702 109.600 108.800 0.163 0.000 2.097 138 G HA2 0.387 4.353 3.960 0.011 0.000 0.256 138 G HA3 0.387 4.353 3.960 0.011 0.000 0.256 138 G C -0.005 174.999 174.900 0.173 0.000 1.082 138 G CA 0.278 45.480 45.100 0.169 0.000 0.956 138 G HN 1.055 nan 8.290 nan 0.000 0.420 139 S N 1.312 117.149 115.700 0.228 0.000 2.547 139 S HA 0.628 5.104 4.470 0.011 0.000 0.281 139 S C 1.289 176.044 174.600 0.259 0.000 1.118 139 S CA 0.163 58.502 58.200 0.231 0.000 0.947 139 S CB 1.707 65.068 63.200 0.268 0.000 1.053 139 S HN 0.871 nan 8.310 nan 0.000 0.482 140 G N 2.146 111.071 108.800 0.208 0.000 2.408 140 G HA2 -0.068 3.898 3.960 0.011 0.000 0.217 140 G HA3 -0.068 3.898 3.960 0.011 0.000 0.217 140 G C 1.106 176.169 174.900 0.271 0.000 1.150 140 G CA 1.388 46.605 45.100 0.195 0.000 0.776 140 G HN 0.742 nan 8.290 nan 0.000 0.542 141 T N 1.347 116.082 114.554 0.301 0.000 2.746 141 T HA -0.101 4.255 4.350 0.011 0.000 0.267 141 T C 2.807 177.742 174.700 0.393 0.000 1.039 141 T CA 1.495 63.825 62.100 0.385 0.000 1.142 141 T CB -0.252 68.875 68.868 0.432 0.000 0.866 141 T HN 0.251 nan 8.240 nan 0.000 0.444 142 S N 1.053 117.024 115.700 0.451 0.000 2.382 142 S HA -0.052 4.425 4.470 0.011 0.000 0.228 142 S C 1.607 176.414 174.600 0.344 0.000 1.027 142 S CA 0.834 59.300 58.200 0.442 0.000 0.991 142 S CB -0.496 63.082 63.200 0.630 0.000 0.823 142 S HN 0.512 nan 8.310 nan 0.000 0.469 143 F N 2.220 122.287 119.950 0.195 0.000 2.102 143 F HA -0.129 4.404 4.527 0.011 0.000 0.298 143 F C 2.366 178.226 175.800 0.099 0.000 1.105 143 F CA 1.487 59.561 58.000 0.124 0.000 1.239 143 F CB -0.593 38.465 39.000 0.097 0.000 0.991 143 F HN 0.086 nan 8.300 nan 0.000 0.474 144 V N -0.056 119.958 119.914 0.167 0.000 2.515 144 V HA -0.215 3.912 4.120 0.011 0.000 0.250 144 V C 2.165 178.273 176.094 0.024 0.000 1.058 144 V CA 1.991 64.321 62.300 0.050 0.000 1.064 144 V CB -0.950 30.962 31.823 0.147 0.000 0.675 144 V HN 0.406 nan 8.190 nan 0.000 0.461 145 F N 2.713 122.591 119.950 -0.121 0.000 2.146 145 F HA -0.082 4.452 4.527 0.010 0.000 0.298 145 F C 2.631 178.263 175.800 -0.281 0.000 1.096 145 F CA 2.412 60.263 58.000 -0.249 0.000 1.275 145 F CB -0.735 37.917 39.000 -0.581 0.000 1.008 145 F HN 0.421 nan 8.300 nan 0.000 0.480 146 T N -3.270 111.132 114.554 -0.254 0.000 2.985 146 T HA -0.065 4.292 4.350 0.011 0.000 0.266 146 T C 2.164 176.674 174.700 -0.318 0.000 1.076 146 T CA 1.177 63.093 62.100 -0.307 0.000 1.135 146 T CB -0.646 68.227 68.868 0.008 0.000 0.890 146 T HN 0.179 nan 8.240 nan 0.000 0.480 147 S N 0.662 116.150 115.700 -0.353 0.000 2.368 147 S HA -0.030 4.446 4.470 0.011 0.000 0.225 147 S C 1.554 175.998 174.600 -0.260 0.000 1.030 147 S CA 1.104 59.092 58.200 -0.354 0.000 0.999 147 S CB -0.578 62.345 63.200 -0.461 0.000 0.844 147 S HN 0.672 nan 8.310 nan 0.000 0.459 148 Y N 2.303 122.374 120.300 -0.382 0.000 2.133 148 Y HA -0.004 4.552 4.550 0.010 0.000 0.287 148 Y C 1.885 177.507 175.900 -0.463 0.000 1.134 148 Y CA 1.157 59.028 58.100 -0.381 0.000 1.133 148 Y CB -0.598 37.630 38.460 -0.386 0.000 0.987 148 Y HN 0.117 nan 8.280 nan 0.000 0.502 149 L N -0.063 120.649 121.223 -0.851 0.000 2.042 149 L HA -0.263 4.083 4.340 0.011 0.000 0.210 149 L C 2.700 179.188 176.870 -0.638 0.000 1.076 149 L CA 1.337 55.567 54.840 -1.018 0.000 0.749 149 L CB -1.111 39.956 42.059 -1.653 0.000 0.893 149 L HN 0.368 nan 8.230 nan 0.000 0.432 150 A N -0.150 122.444 122.820 -0.376 0.000 2.070 150 A HA -0.182 4.145 4.320 0.011 0.000 0.220 150 A C 2.259 179.730 177.584 -0.188 0.000 1.159 150 A CA 1.402 53.373 52.037 -0.111 0.000 0.656 150 A CB -0.265 18.711 19.000 -0.040 0.000 0.800 150 A HN 0.377 nan 8.150 nan 0.000 0.453 151 K N -0.557 119.658 120.400 -0.308 0.000 2.243 151 K HA 0.024 4.351 4.320 0.011 0.000 0.201 151 K C 1.365 177.787 176.600 -0.296 0.000 1.051 151 K CA 1.305 57.429 56.287 -0.271 0.000 0.970 151 K CB 0.121 32.457 32.500 -0.273 0.000 0.755 151 K HN 0.516 nan 8.250 nan 0.000 0.465 152 V N -2.344 117.316 119.914 -0.424 0.000 3.528 152 V HA 0.238 4.365 4.120 0.011 0.000 0.294 152 V C -0.043 175.906 176.094 -0.241 0.000 1.404 152 V CA -0.480 61.605 62.300 -0.359 0.000 1.065 152 V CB 0.051 31.559 31.823 -0.525 0.000 0.904 152 V HN 0.120 nan 8.190 nan 0.000 0.435 153 N N 1.100 119.679 118.700 -0.202 0.000 2.571 153 N HA 0.198 4.944 4.740 0.011 0.000 0.286 153 N C 0.432 175.933 175.510 -0.015 0.000 1.138 153 N CA 0.031 53.028 53.050 -0.088 0.000 0.859 153 N CB 2.446 40.889 38.487 -0.074 0.000 1.414 153 N HN 0.361 nan 8.380 nan 0.000 0.529 154 E N 2.181 122.368 120.200 -0.021 0.000 2.110 154 E HA -0.190 4.166 4.350 0.011 0.000 0.193 154 E C 1.174 177.780 176.600 0.009 0.000 0.988 154 E CA 1.322 57.715 56.400 -0.012 0.000 0.804 154 E CB 0.254 29.938 29.700 -0.026 0.000 0.745 154 E HN 0.732 nan 8.360 nan 0.000 0.458 155 E N -0.010 120.206 120.200 0.026 0.000 2.085 155 E HA -0.220 4.136 4.350 0.011 0.000 0.194 155 E C 1.754 178.367 176.600 0.022 0.000 0.994 155 E CA 1.299 57.711 56.400 0.019 0.000 0.801 155 E CB -0.352 29.369 29.700 0.034 0.000 0.743 155 E HN 0.505 nan 8.360 nan 0.000 0.453 156 W N 2.160 123.408 121.300 -0.086 0.000 2.355 156 W HA -0.205 4.461 4.660 0.010 0.000 0.309 156 W C 2.105 178.548 176.519 -0.126 0.000 1.206 156 W CA 1.808 59.091 57.345 -0.103 0.000 1.284 156 W CB -0.408 28.973 29.460 -0.132 0.000 1.145 156 W HN 0.040 nan 8.180 nan 0.000 0.502 157 K N 0.409 120.895 120.400 0.143 0.000 2.044 157 K HA -0.243 4.084 4.320 0.011 0.000 0.210 157 K C 1.637 178.195 176.600 -0.071 0.000 1.049 157 K CA 2.062 58.373 56.287 0.039 0.000 0.927 157 K CB -0.466 32.039 32.500 0.009 0.000 0.713 157 K HN 0.020 nan 8.250 nan 0.000 0.443 158 N N 0.534 119.189 118.700 -0.075 0.000 2.354 158 N HA -0.061 4.685 4.740 0.011 0.000 0.179 158 N C 1.048 176.478 175.510 -0.132 0.000 1.021 158 N CA 0.851 53.847 53.050 -0.090 0.000 0.887 158 N CB -0.046 38.402 38.487 -0.065 0.000 0.974 158 N HN 0.350 nan 8.380 nan 0.000 0.437 159 N N -0.322 118.264 118.700 -0.190 0.000 2.407 159 N HA 0.002 4.749 4.740 0.011 0.000 0.182 159 N C 1.467 176.773 175.510 -0.339 0.000 1.079 159 N CA 0.298 53.214 53.050 -0.224 0.000 0.882 159 N CB 1.167 39.535 38.487 -0.199 0.000 1.106 159 N HN 0.074 nan 8.380 nan 0.000 0.461 160 V N -0.658 118.935 119.914 -0.535 0.000 3.219 160 V HA 0.412 4.538 4.120 0.011 0.000 0.240 160 V C 0.944 176.706 176.094 -0.554 0.000 1.222 160 V CA 1.259 63.130 62.300 -0.716 0.000 1.181 160 V CB 0.088 31.192 31.823 -1.199 0.000 0.941 160 V HN 0.329 nan 8.190 nan 0.000 0.471 161 G N 0.815 109.342 108.800 -0.455 0.000 2.593 161 G HA2 -0.153 3.814 3.960 0.011 0.000 0.237 161 G HA3 -0.153 3.814 3.960 0.011 0.000 0.237 161 G C -0.113 174.779 174.900 -0.013 0.000 1.312 161 G CA -0.036 44.964 45.100 -0.166 0.000 0.896 161 G HN 1.030 nan 8.290 nan 0.000 0.574 162 T N 0.301 114.833 114.554 -0.036 0.000 2.863 162 T HA 0.856 5.212 4.350 0.011 0.000 0.285 162 T C 0.419 175.118 174.700 -0.003 0.000 1.009 162 T CA 0.677 62.748 62.100 -0.050 0.000 0.989 162 T CB 1.711 70.492 68.868 -0.146 0.000 1.004 162 T HN 2.288 nan 8.240 nan 0.000 0.455 163 G N 0.187 109.024 108.800 0.060 0.000 2.338 163 G HA2 0.380 4.347 3.960 0.011 0.000 0.295 163 G HA3 0.380 4.347 3.960 0.011 0.000 0.295 163 G C 0.323 175.423 174.900 0.333 0.000 1.461 163 G CA -0.626 44.612 45.100 0.230 0.000 0.817 163 G HN 0.455 nan 8.290 nan 0.000 0.556 164 S N -0.792 115.117 115.700 0.348 0.000 2.481 164 S HA 0.216 4.692 4.470 0.011 0.000 0.231 164 S C 0.782 175.558 174.600 0.294 0.000 0.996 164 S CA 1.340 59.729 58.200 0.316 0.000 0.942 164 S CB 0.019 63.334 63.200 0.191 0.000 0.768 164 S HN 0.738 nan 8.310 nan 0.000 0.520 165 T N 1.251 115.935 114.554 0.217 0.000 2.993 165 T HA 0.589 4.945 4.350 0.011 0.000 0.312 165 T C -0.795 173.912 174.700 0.011 0.000 1.115 165 T CA -0.663 61.555 62.100 0.197 0.000 1.027 165 T CB 2.008 70.977 68.868 0.168 0.000 1.116 165 T HN 0.071 nan 8.240 nan 0.000 0.464 166 V N 0.004 119.794 119.914 -0.208 0.000 3.181 166 V HA 0.697 4.823 4.120 0.011 0.000 0.308 166 V C -0.548 175.255 176.094 -0.485 0.000 1.214 166 V CA -1.389 60.654 62.300 -0.428 0.000 1.053 166 V CB 2.167 33.603 31.823 -0.644 0.000 1.069 166 V HN 0.796 nan 8.190 nan 0.000 0.441 167 K N 1.703 121.885 120.400 -0.363 0.000 2.127 167 K HA 0.206 4.532 4.320 0.011 0.000 0.261 167 K C -1.042 175.419 176.600 -0.231 0.000 1.129 167 K CA -0.406 55.758 56.287 -0.204 0.000 0.993 167 K CB -0.073 32.336 32.500 -0.152 0.000 1.410 167 K HN 0.712 nan 8.250 nan 0.000 0.380 168 W N 5.151 126.479 121.300 0.046 0.000 2.417 168 W HA 0.063 4.729 4.660 0.010 0.000 0.332 168 W C -1.303 175.246 176.519 0.049 0.000 1.413 168 W CA -1.650 55.758 57.345 0.105 0.000 1.299 168 W CB 0.098 29.677 29.460 0.200 0.000 1.304 168 W HN 0.600 nan 8.180 nan 0.000 0.565 169 P HA -0.111 nan 4.420 nan 0.000 0.216 169 P C -0.187 177.206 177.300 0.154 0.000 1.150 169 P CA 1.601 64.774 63.100 0.123 0.000 0.837 169 P CB 0.137 31.896 31.700 0.099 0.000 0.786 170 I N -7.429 113.273 120.570 0.221 0.000 3.149 170 I HA 0.742 4.919 4.170 0.011 0.000 0.310 170 I C -0.834 175.347 176.117 0.106 0.000 1.343 170 I CA -1.175 60.195 61.300 0.116 0.000 0.955 170 I CB 1.571 39.592 38.000 0.034 0.000 1.309 170 I HN -0.027 nan 8.210 nan 0.000 0.478 171 G N 1.836 110.628 108.800 -0.013 0.000 2.841 171 G HA2 0.153 4.119 3.960 0.011 0.000 0.684 171 G HA3 0.153 4.119 3.960 0.011 0.000 0.684 171 G C -1.366 173.441 174.900 -0.155 0.000 1.273 171 G CA -1.096 43.935 45.100 -0.115 0.000 0.811 171 G HN 0.749 nan 8.290 nan 0.000 0.631 172 L N 1.093 122.149 121.223 -0.278 0.000 2.395 172 L HA 0.633 4.979 4.340 0.011 0.000 0.269 172 L C 1.424 178.097 176.870 -0.330 0.000 1.133 172 L CA -0.159 54.495 54.840 -0.310 0.000 0.812 172 L CB 1.133 42.849 42.059 -0.570 0.000 1.125 172 L HN 0.838 nan 8.230 nan 0.000 0.452 173 G N 0.709 109.420 108.800 -0.149 0.000 2.325 173 G HA2 0.528 4.494 3.960 0.011 0.000 0.298 173 G HA3 0.528 4.494 3.960 0.011 0.000 0.298 173 G C -0.203 174.717 174.900 0.032 0.000 1.134 173 G CA -0.271 44.767 45.100 -0.102 0.000 0.876 173 G HN 0.751 nan 8.290 nan 0.000 0.452 174 G N 1.024 109.809 108.800 -0.025 0.000 2.416 174 G HA2 0.530 4.496 3.960 0.011 0.000 0.329 174 G HA3 0.530 4.496 3.960 0.011 0.000 0.329 174 G C -0.522 174.384 174.900 0.010 0.000 1.173 174 G CA -0.803 44.362 45.100 0.108 0.000 0.929 174 G HN 0.638 nan 8.290 nan 0.000 0.475 175 K N 1.736 122.152 120.400 0.027 0.000 2.262 175 K HA 0.542 4.868 4.320 0.011 0.000 0.282 175 K C 0.648 177.232 176.600 -0.027 0.000 1.066 175 K CA 0.539 56.828 56.287 0.003 0.000 0.901 175 K CB 0.254 32.762 32.500 0.014 0.000 1.089 175 K HN 1.298 nan 8.250 nan 0.000 0.476 176 G N 3.138 111.913 108.800 -0.041 0.000 2.814 176 G HA2 -0.254 3.713 3.960 0.011 0.000 0.677 176 G HA3 -0.254 3.713 3.960 0.011 0.000 0.677 176 G C 0.232 175.016 174.900 -0.193 0.000 1.429 176 G CA -0.379 44.674 45.100 -0.078 0.000 0.868 176 G HN 0.731 nan 8.290 nan 0.000 0.553 177 N N 0.583 119.074 118.700 -0.349 0.000 2.166 177 N HA -0.140 4.606 4.740 0.011 0.000 0.186 177 N C 2.075 177.228 175.510 -0.596 0.000 1.019 177 N CA 2.041 54.683 53.050 -0.680 0.000 0.856 177 N CB -0.198 37.435 38.487 -1.424 0.000 0.993 177 N HN 0.791 nan 8.380 nan 0.000 0.426 178 D N -0.250 119.925 120.400 -0.374 0.000 2.178 178 D HA -0.092 4.554 4.640 0.011 0.000 0.202 178 D C 1.860 178.138 176.300 -0.036 0.000 0.974 178 D CA 1.220 55.195 54.000 -0.042 0.000 0.841 178 D CB -1.019 39.854 40.800 0.122 0.000 0.953 178 D HN 0.181 nan 8.370 nan 0.000 0.478 179 G N 0.820 109.585 108.800 -0.059 0.000 2.402 179 G HA2 -0.133 3.833 3.960 0.011 0.000 0.216 179 G HA3 -0.133 3.833 3.960 0.011 0.000 0.216 179 G C 1.891 176.807 174.900 0.028 0.000 1.162 179 G CA 0.643 45.734 45.100 -0.015 0.000 0.777 179 G HN 0.337 nan 8.290 nan 0.000 0.539 180 I N 1.268 121.803 120.570 -0.058 0.000 2.315 180 I HA -0.146 4.031 4.170 0.011 0.000 0.248 180 I C 3.266 179.380 176.117 -0.005 0.000 1.117 180 I CA 0.845 62.104 61.300 -0.068 0.000 1.404 180 I CB -0.223 37.609 38.000 -0.279 0.000 1.071 180 I HN 0.255 nan 8.210 nan 0.000 0.419 181 A N 0.951 123.757 122.820 -0.025 0.000 1.902 181 A HA -0.168 4.158 4.320 0.011 0.000 0.217 181 A C 2.551 180.162 177.584 0.045 0.000 1.181 181 A CA 1.889 53.941 52.037 0.024 0.000 0.623 181 A CB -0.749 18.290 19.000 0.066 0.000 0.818 181 A HN 0.426 nan 8.150 nan 0.000 0.443 182 A N -1.708 121.132 122.820 0.034 0.000 1.969 182 A HA 0.026 4.353 4.320 0.011 0.000 0.218 182 A C 1.967 179.562 177.584 0.017 0.000 1.169 182 A CA 1.460 53.498 52.037 0.003 0.000 0.635 182 A CB -0.627 18.348 19.000 -0.043 0.000 0.810 182 A HN 0.457 nan 8.150 nan 0.000 0.445 183 F N 0.152 120.076 119.950 -0.043 0.000 2.113 183 F HA -0.112 4.421 4.527 0.010 0.000 0.297 183 F C 2.468 178.254 175.800 -0.025 0.000 1.103 183 F CA 1.374 59.350 58.000 -0.040 0.000 1.248 183 F CB -0.420 38.542 39.000 -0.063 0.000 0.999 183 F HN 0.036 nan 8.300 nan 0.000 0.475 184 V N -0.212 119.822 119.914 0.201 0.000 2.343 184 V HA -0.354 3.773 4.120 0.011 0.000 0.247 184 V C 2.353 178.501 176.094 0.090 0.000 1.051 184 V CA 2.220 64.591 62.300 0.120 0.000 1.036 184 V CB -0.811 31.056 31.823 0.073 0.000 0.654 184 V HN 0.363 nan 8.190 nan 0.000 0.451 185 Q N 0.509 120.348 119.800 0.064 0.000 2.135 185 Q HA -0.243 4.103 4.340 0.011 0.000 0.204 185 Q C 2.288 178.306 176.000 0.029 0.000 0.981 185 Q CA 2.047 57.869 55.803 0.033 0.000 0.856 185 Q CB -0.065 28.682 28.738 0.015 0.000 0.902 185 Q HN 0.789 nan 8.270 nan 0.000 0.425 186 R N -0.871 119.652 120.500 0.038 0.000 2.300 186 R HA 0.167 4.513 4.340 0.011 0.000 0.199 186 R C -0.062 176.276 176.300 0.064 0.000 0.920 186 R CA 0.022 56.136 56.100 0.024 0.000 1.046 186 R CB 0.233 30.515 30.300 -0.030 0.000 0.984 186 R HN 0.121 nan 8.270 nan 0.000 0.493 187 L N 2.973 124.264 121.223 0.113 0.000 2.313 187 L HA 0.495 4.842 4.340 0.011 0.000 0.273 187 L C -2.444 174.486 176.870 0.100 0.000 1.028 187 L CA -2.435 52.482 54.840 0.128 0.000 0.871 187 L CB 1.825 44.006 42.059 0.202 0.000 1.242 187 L HN -0.155 nan 8.230 nan 0.000 0.434 188 P HA 0.070 nan 4.420 nan 0.000 0.263 188 P C 0.854 178.223 177.300 0.115 0.000 1.195 188 P CA 0.701 63.842 63.100 0.068 0.000 0.762 188 P CB 0.867 32.597 31.700 0.051 0.000 0.799 189 G N 1.981 110.866 108.800 0.142 0.000 2.175 189 G HA2 -0.146 3.820 3.960 0.011 0.000 0.244 189 G HA3 -0.146 3.820 3.960 0.011 0.000 0.244 189 G C 0.430 175.602 174.900 0.452 0.000 0.982 189 G CA -0.078 45.227 45.100 0.341 0.000 0.641 189 G HN 0.823 nan 8.290 nan 0.000 0.527 190 A N -0.209 122.759 122.820 0.246 0.000 2.386 190 A HA 0.740 5.066 4.320 0.011 0.000 0.248 190 A C 0.197 177.948 177.584 0.279 0.000 1.082 190 A CA 0.647 52.806 52.037 0.202 0.000 0.789 190 A CB 0.643 19.712 19.000 0.117 0.000 1.025 190 A HN 1.539 nan 8.150 nan 0.000 0.490 191 I N 0.590 121.297 120.570 0.228 0.000 2.569 191 I HA 0.706 4.882 4.170 0.011 0.000 0.290 191 I C -0.130 176.077 176.117 0.150 0.000 1.088 191 I CA -0.216 61.250 61.300 0.278 0.000 1.047 191 I CB 2.056 40.324 38.000 0.447 0.000 1.237 191 I HN 0.810 nan 8.210 nan 0.000 0.421 192 G N 5.640 114.522 108.800 0.136 0.000 2.746 192 G HA2 0.446 4.413 3.960 0.011 0.000 0.297 192 G HA3 0.446 4.413 3.960 0.011 0.000 0.297 192 G C -1.883 172.992 174.900 -0.041 0.000 1.426 192 G CA -0.606 44.497 45.100 0.004 0.000 0.989 192 G HN 0.668 nan 8.290 nan 0.000 0.520 193 Y N 0.554 120.729 120.300 -0.208 0.000 2.316 193 Y HA 0.725 5.282 4.550 0.011 0.000 0.331 193 Y C 0.095 175.877 175.900 -0.197 0.000 1.083 193 Y CA -1.424 56.475 58.100 -0.335 0.000 1.206 193 Y CB 1.386 39.252 38.460 -0.989 0.000 1.195 193 Y HN 0.662 nan 8.280 nan 0.000 0.497 194 V N 0.209 120.112 119.914 -0.017 0.000 3.147 194 V HA 0.451 4.578 4.120 0.011 0.000 0.306 194 V C -0.574 175.528 176.094 0.013 0.000 1.209 194 V CA -1.279 60.988 62.300 -0.055 0.000 1.023 194 V CB 1.900 33.679 31.823 -0.074 0.000 1.059 194 V HN 0.856 nan 8.190 nan 0.000 0.435 195 E N 1.193 121.382 120.200 -0.019 0.000 2.384 195 E HA 0.051 4.407 4.350 0.011 0.000 0.266 195 E C 0.450 176.993 176.600 -0.096 0.000 1.012 195 E CA 0.128 56.423 56.400 -0.175 0.000 0.901 195 E CB 0.739 30.202 29.700 -0.395 0.000 0.967 195 E HN 0.887 nan 8.360 nan 0.000 0.435 196 Y N 4.505 124.568 120.300 -0.395 0.000 2.096 196 Y HA -0.379 4.177 4.550 0.010 0.000 0.276 196 Y C 2.001 177.714 175.900 -0.311 0.000 1.209 196 Y CA 2.772 60.652 58.100 -0.367 0.000 1.137 196 Y CB -0.575 37.656 38.460 -0.383 0.000 0.956 196 Y HN 0.654 nan 8.280 nan 0.000 0.506 197 A N -0.954 121.592 122.820 -0.457 0.000 1.986 197 A HA -0.258 4.068 4.320 0.011 0.000 0.220 197 A C 2.019 179.322 177.584 -0.468 0.000 1.171 197 A CA 1.936 53.651 52.037 -0.536 0.000 0.640 197 A CB -1.447 17.230 19.000 -0.538 0.000 0.811 197 A HN 0.673 nan 8.150 nan 0.000 0.451 198 Y N -0.437 119.704 120.300 -0.264 0.000 2.352 198 Y HA -0.019 4.537 4.550 0.010 0.000 0.292 198 Y C 2.766 178.562 175.900 -0.172 0.000 1.136 198 Y CA 0.893 58.888 58.100 -0.175 0.000 1.227 198 Y CB -0.286 38.099 38.460 -0.126 0.000 0.991 198 Y HN 0.355 nan 8.280 nan 0.000 0.545 199 A N -0.075 122.684 122.820 -0.102 0.000 1.861 199 A HA -0.100 4.226 4.320 0.011 0.000 0.212 199 A C 2.167 179.648 177.584 -0.172 0.000 1.199 199 A CA 1.356 53.341 52.037 -0.086 0.000 0.613 199 A CB -0.491 18.488 19.000 -0.035 0.000 0.846 199 A HN 0.322 nan 8.150 nan 0.000 0.446 200 K N -0.647 119.492 120.400 -0.435 0.000 2.002 200 K HA -0.187 4.140 4.320 0.011 0.000 0.209 200 K C 2.112 178.572 176.600 -0.233 0.000 1.048 200 K CA 1.593 57.649 56.287 -0.385 0.000 0.930 200 K CB -0.152 31.938 32.500 -0.684 0.000 0.714 200 K HN 0.346 nan 8.250 nan 0.000 0.438 201 Q N 0.426 120.074 119.800 -0.253 0.000 2.226 201 Q HA -0.085 4.261 4.340 0.011 0.000 0.204 201 Q C 0.957 176.888 176.000 -0.115 0.000 0.975 201 Q CA 0.986 56.682 55.803 -0.178 0.000 0.866 201 Q CB -0.152 28.458 28.738 -0.213 0.000 0.915 201 Q HN 0.391 nan 8.270 nan 0.000 0.440 202 N N 1.106 119.749 118.700 -0.095 0.000 2.235 202 N HA 0.012 4.759 4.740 0.011 0.000 0.209 202 N C -0.496 174.991 175.510 -0.038 0.000 1.122 202 N CA -0.059 52.962 53.050 -0.048 0.000 0.845 202 N CB 0.326 38.804 38.487 -0.015 0.000 1.004 202 N HN 0.179 nan 8.380 nan 0.000 0.499 203 N N 0.813 119.483 118.700 -0.050 0.000 2.727 203 N HA -0.189 4.558 4.740 0.011 0.000 0.249 203 N C -0.673 174.824 175.510 -0.023 0.000 1.048 203 N CA 0.666 53.694 53.050 -0.037 0.000 0.714 203 N CB -1.504 36.962 38.487 -0.036 0.000 0.959 203 N HN 0.390 nan 8.380 nan 0.000 0.544 204 L N 0.004 121.226 121.223 -0.003 0.000 2.360 204 L HA 0.639 4.985 4.340 0.011 0.000 0.271 204 L C 1.135 178.019 176.870 0.023 0.000 1.057 204 L CA -0.796 54.052 54.840 0.014 0.000 0.803 204 L CB 1.156 43.238 42.059 0.038 0.000 1.207 204 L HN 0.158 nan 8.230 nan 0.000 0.445 205 A N 2.055 124.854 122.820 -0.033 0.000 2.371 205 A HA 0.543 4.869 4.320 0.011 0.000 0.257 205 A C -0.964 176.610 177.584 -0.017 0.000 1.089 205 A CA -0.009 51.950 52.037 -0.129 0.000 0.794 205 A CB 0.190 19.101 19.000 -0.148 0.000 1.029 205 A HN 0.630 nan 8.150 nan 0.000 0.488 206 Y N -1.004 119.309 120.300 0.022 0.000 2.615 206 Y HA 0.746 5.302 4.550 0.011 0.000 0.341 206 Y C 0.169 176.124 175.900 0.092 0.000 1.089 206 Y CA -0.631 57.515 58.100 0.077 0.000 1.049 206 Y CB 0.608 39.141 38.460 0.122 0.000 1.296 206 Y HN 0.770 nan 8.280 nan 0.000 0.470 207 T N -1.139 113.638 114.554 0.371 0.000 2.897 207 T HA 0.594 4.950 4.350 0.011 0.000 0.278 207 T C -0.582 174.386 174.700 0.447 0.000 0.981 207 T CA -0.988 61.291 62.100 0.298 0.000 0.973 207 T CB 1.389 70.420 68.868 0.271 0.000 1.092 207 T HN 0.707 nan 8.240 nan 0.000 0.543 208 K N 0.211 120.808 120.400 0.328 0.000 2.132 208 K HA 0.735 5.062 4.320 0.011 0.000 0.241 208 K C -0.660 176.101 176.600 0.268 0.000 1.000 208 K CA -0.868 55.638 56.287 0.365 0.000 0.911 208 K CB 1.039 33.675 32.500 0.226 0.000 1.093 208 K HN 0.480 nan 8.250 nan 0.000 0.460 209 L N 1.138 122.449 121.223 0.145 0.000 2.409 209 L HA 0.494 4.841 4.340 0.011 0.000 0.255 209 L C -0.798 176.029 176.870 -0.071 0.000 1.027 209 L CA -1.119 53.687 54.840 -0.057 0.000 0.834 209 L CB 1.887 43.699 42.059 -0.412 0.000 1.426 209 L HN 0.467 nan 8.230 nan 0.000 0.411 210 I N 0.830 121.366 120.570 -0.056 0.000 2.342 210 I HA 0.144 4.321 4.170 0.011 0.000 0.291 210 I C 0.674 176.747 176.117 -0.072 0.000 1.010 210 I CA 0.140 61.420 61.300 -0.033 0.000 1.308 210 I CB 1.715 39.716 38.000 0.002 0.000 1.400 210 I HN 0.667 nan 8.210 nan 0.000 0.488 211 S N 4.994 120.657 115.700 -0.062 0.000 2.596 211 S HA 0.262 4.738 4.470 0.011 0.000 0.260 211 S C 1.386 175.969 174.600 -0.029 0.000 1.336 211 S CA -0.128 58.032 58.200 -0.066 0.000 0.993 211 S CB 1.176 64.358 63.200 -0.030 0.000 0.923 211 S HN 0.721 nan 8.310 nan 0.000 0.567 212 A N 0.447 123.255 122.820 -0.020 0.000 1.978 212 A HA -0.074 4.252 4.320 0.011 0.000 0.220 212 A C 1.536 179.113 177.584 -0.011 0.000 1.170 212 A CA 1.645 53.678 52.037 -0.007 0.000 0.636 212 A CB -0.938 18.060 19.000 -0.004 0.000 0.810 212 A HN 0.832 nan 8.150 nan 0.000 0.448 213 D N -1.402 118.993 120.400 -0.008 0.000 2.349 213 D HA 0.258 4.904 4.640 0.011 0.000 0.224 213 D C 1.362 177.660 176.300 -0.004 0.000 1.029 213 D CA 1.142 55.139 54.000 -0.005 0.000 0.879 213 D CB 0.034 40.834 40.800 0.000 0.000 0.906 213 D HN 0.607 nan 8.370 nan 0.000 0.528 214 G N 0.527 109.324 108.800 -0.005 0.000 2.157 214 G HA2 -0.233 3.733 3.960 0.011 0.000 0.239 214 G HA3 -0.233 3.733 3.960 0.011 0.000 0.239 214 G C 0.171 175.073 174.900 0.004 0.000 0.982 214 G CA -0.236 44.863 45.100 -0.002 0.000 0.650 214 G HN 0.233 nan 8.290 nan 0.000 0.527 215 K N 0.933 121.336 120.400 0.005 0.000 2.164 215 K HA 0.535 4.861 4.320 0.011 0.000 0.258 215 K C -2.768 173.843 176.600 0.019 0.000 0.951 215 K CA -2.080 54.215 56.287 0.013 0.000 0.844 215 K CB 2.675 35.184 32.500 0.016 0.000 1.099 215 K HN 0.108 nan 8.250 nan 0.000 0.435 216 P HA 0.069 nan 4.420 nan 0.000 0.271 216 P C -0.386 176.955 177.300 0.067 0.000 1.216 216 P CA -0.323 62.806 63.100 0.048 0.000 0.771 216 P CB 0.829 32.561 31.700 0.053 0.000 0.864 217 V N -0.208 119.769 119.914 0.106 0.000 2.841 217 V HA 0.615 4.741 4.120 0.011 0.000 0.310 217 V C -0.276 176.002 176.094 0.306 0.000 1.090 217 V CA -0.819 61.579 62.300 0.164 0.000 0.930 217 V CB 1.880 33.800 31.823 0.161 0.000 1.014 217 V HN 0.418 nan 8.190 nan 0.000 0.425 218 S N 4.239 120.068 115.700 0.215 0.000 2.578 218 S HA 0.665 5.141 4.470 0.011 0.000 0.283 218 S C -2.630 171.930 174.600 -0.068 0.000 1.195 218 S CA -1.003 57.297 58.200 0.167 0.000 1.050 218 S CB 1.542 64.779 63.200 0.062 0.000 1.012 218 S HN 0.893 nan 8.310 nan 0.000 0.511 219 P HA 0.265 nan 4.420 nan 0.000 0.287 219 P C -0.705 175.822 177.300 -1.289 0.000 1.294 219 P CA -0.193 62.091 63.100 -1.360 0.000 0.776 219 P CB 0.691 31.248 31.700 -1.905 0.000 0.889 220 T N -1.187 112.473 114.554 -1.490 0.000 2.821 220 T HA 0.184 4.541 4.350 0.011 0.000 0.306 220 T C 0.925 174.727 174.700 -1.497 0.000 1.313 220 T CA -0.651 60.748 62.100 -1.169 0.000 1.012 220 T CB 1.702 70.223 68.868 -0.578 0.000 1.298 220 T HN 0.289 nan 8.240 nan 0.000 0.502 221 E N 0.902 120.600 120.200 -0.836 0.000 2.070 221 E HA -0.248 4.108 4.350 0.011 0.000 0.197 221 E C 1.343 177.733 176.600 -0.350 0.000 1.004 221 E CA 2.228 58.347 56.400 -0.467 0.000 0.805 221 E CB -0.215 29.390 29.700 -0.159 0.000 0.744 221 E HN 0.786 nan 8.360 nan 0.000 0.451 222 E N 0.493 120.516 120.200 -0.296 0.000 2.110 222 E HA -0.126 4.230 4.350 0.011 0.000 0.193 222 E C 1.862 178.369 176.600 -0.153 0.000 0.988 222 E CA 1.281 57.584 56.400 -0.161 0.000 0.804 222 E CB -0.161 29.465 29.700 -0.124 0.000 0.745 222 E HN 0.284 nan 8.360 nan 0.000 0.458 223 N N -0.293 118.226 118.700 -0.302 0.000 2.331 223 N HA -0.073 4.674 4.740 0.011 0.000 0.180 223 N C 1.143 176.671 175.510 0.031 0.000 1.019 223 N CA 0.701 53.655 53.050 -0.159 0.000 0.881 223 N CB -0.088 38.297 38.487 -0.171 0.000 0.972 223 N HN 0.137 nan 8.380 nan 0.000 0.435 224 F N 1.211 121.154 119.950 -0.011 0.000 2.163 224 F HA 0.167 4.701 4.527 0.011 0.000 0.297 224 F C 2.401 178.256 175.800 0.092 0.000 1.094 224 F CA 0.086 58.117 58.000 0.052 0.000 1.290 224 F CB -1.243 37.737 39.000 -0.034 0.000 1.017 224 F HN -0.032 nan 8.300 nan 0.000 0.483 225 A N 0.612 123.565 122.820 0.221 0.000 1.908 225 A HA -0.216 4.111 4.320 0.011 0.000 0.218 225 A C 2.171 179.851 177.584 0.158 0.000 1.181 225 A CA 1.955 54.100 52.037 0.179 0.000 0.627 225 A CB -0.906 18.159 19.000 0.108 0.000 0.818 225 A HN 0.333 nan 8.150 nan 0.000 0.445 226 N N 0.495 119.265 118.700 0.116 0.000 2.149 226 N HA -0.130 4.616 4.740 0.011 0.000 0.188 226 N C 1.765 177.346 175.510 0.118 0.000 1.019 226 N CA 1.544 54.653 53.050 0.098 0.000 0.857 226 N CB -0.591 37.937 38.487 0.069 0.000 0.997 226 N HN 0.485 nan 8.380 nan 0.000 0.426 227 A N 0.220 123.135 122.820 0.158 0.000 2.125 227 A HA 0.113 4.439 4.320 0.011 0.000 0.219 227 A C 1.964 179.620 177.584 0.120 0.000 1.156 227 A CA 1.597 53.720 52.037 0.143 0.000 0.671 227 A CB -0.296 18.822 19.000 0.196 0.000 0.794 227 A HN 0.307 nan 8.150 nan 0.000 0.459 228 A N -1.064 121.853 122.820 0.161 0.000 2.348 228 A HA 0.261 4.587 4.320 0.011 0.000 0.224 228 A C 1.655 179.331 177.584 0.154 0.000 1.227 228 A CA 0.383 52.519 52.037 0.165 0.000 0.885 228 A CB -0.136 19.072 19.000 0.346 0.000 0.933 228 A HN 0.438 nan 8.150 nan 0.000 0.506 229 K N -0.223 120.253 120.400 0.127 0.000 2.211 229 K HA -0.113 4.213 4.320 0.011 0.000 0.204 229 K C 1.597 178.239 176.600 0.070 0.000 1.047 229 K CA 1.206 57.561 56.287 0.113 0.000 0.935 229 K CB -0.086 32.465 32.500 0.086 0.000 0.728 229 K HN 0.450 nan 8.250 nan 0.000 0.452 230 G N 0.203 109.016 108.800 0.023 0.000 3.088 230 G HA2 0.188 4.154 3.960 0.011 0.000 0.217 230 G HA3 0.188 4.154 3.960 0.011 0.000 0.217 230 G C 0.091 174.941 174.900 -0.082 0.000 1.159 230 G CA -0.106 44.985 45.100 -0.014 0.000 0.760 230 G HN 0.236 nan 8.290 nan 0.000 0.550 231 A N 0.750 123.467 122.820 -0.171 0.000 2.492 231 A HA 0.372 4.699 4.320 0.011 0.000 0.254 231 A C -0.109 177.243 177.584 -0.388 0.000 1.091 231 A CA -0.147 51.629 52.037 -0.436 0.000 0.768 231 A CB 0.346 18.783 19.000 -0.938 0.000 1.028 231 A HN 0.082 nan 8.150 nan 0.000 0.498 232 D N 2.816 123.052 120.400 -0.275 0.000 2.631 232 D HA 0.191 4.837 4.640 0.011 0.000 0.227 232 D C 0.661 176.932 176.300 -0.049 0.000 1.146 232 D CA -0.435 53.502 54.000 -0.104 0.000 1.009 232 D CB -0.405 40.360 40.800 -0.058 0.000 1.057 232 D HN 0.609 nan 8.370 nan 0.000 0.509 233 W N 1.147 122.489 121.300 0.069 0.000 2.313 233 W HA -0.272 4.393 4.660 0.009 0.000 0.293 233 W C 2.662 179.209 176.519 0.046 0.000 1.216 233 W CA 1.117 58.525 57.345 0.105 0.000 1.223 233 W CB -0.584 28.960 29.460 0.141 0.000 1.138 233 W HN 0.371 nan 8.180 nan 0.000 0.535 234 S N 0.147 115.980 115.700 0.222 0.000 2.419 234 S HA -0.237 4.240 4.470 0.011 0.000 0.235 234 S C 1.722 176.331 174.600 0.014 0.000 1.019 234 S CA 1.538 59.795 58.200 0.095 0.000 0.982 234 S CB -0.335 62.908 63.200 0.072 0.000 0.789 234 S HN 0.374 nan 8.310 nan 0.000 0.490 235 K N 0.578 120.986 120.400 0.013 0.000 2.076 235 K HA 0.104 4.431 4.320 0.011 0.000 0.204 235 K C 0.551 177.115 176.600 -0.060 0.000 1.051 235 K CA 1.255 57.526 56.287 -0.026 0.000 0.949 235 K CB 0.140 32.626 32.500 -0.024 0.000 0.726 235 K HN 0.415 nan 8.250 nan 0.000 0.443 236 T N -1.916 112.617 114.554 -0.035 0.000 2.977 236 T HA 0.222 4.578 4.350 0.011 0.000 0.345 236 T C -0.601 174.187 174.700 0.147 0.000 1.562 236 T CA -0.786 61.279 62.100 -0.058 0.000 1.090 236 T CB 0.311 69.163 68.868 -0.028 0.000 1.383 236 T HN -0.051 nan 8.240 nan 0.000 0.484 237 F N 2.191 122.277 119.950 0.226 0.000 2.502 237 F HA 0.335 4.869 4.527 0.012 0.000 0.298 237 F C 2.183 178.245 175.800 0.437 0.000 1.111 237 F CA 0.476 58.730 58.000 0.425 0.000 1.445 237 F CB -0.462 38.758 39.000 0.368 0.000 1.081 237 F HN 0.698 nan 8.300 nan 0.000 0.558 238 A N 1.184 124.204 122.820 0.333 0.000 3.063 238 A HA 0.153 4.480 4.320 0.011 0.000 0.263 238 A C 0.392 178.070 177.584 0.156 0.000 1.736 238 A CA -0.250 51.898 52.037 0.185 0.000 1.408 238 A CB -0.908 18.073 19.000 -0.031 0.000 1.108 238 A HN 0.027 nan 8.150 nan 0.000 0.621 239 Q N 0.986 120.898 119.800 0.187 0.000 2.267 239 Q HA 0.143 4.489 4.340 0.011 0.000 0.255 239 Q C -0.753 175.265 176.000 0.028 0.000 0.923 239 Q CA -0.217 55.560 55.803 -0.043 0.000 0.925 239 Q CB 1.596 30.059 28.738 -0.458 0.000 1.195 239 Q HN 0.626 nan 8.270 nan 0.000 0.417 240 D N 2.925 123.321 120.400 -0.008 0.000 2.325 240 D HA 0.124 4.770 4.640 0.011 0.000 0.251 240 D C -0.082 176.216 176.300 -0.003 0.000 1.196 240 D CA -0.089 53.925 54.000 0.023 0.000 0.866 240 D CB 0.461 41.264 40.800 0.006 0.000 1.101 240 D HN 0.443 nan 8.370 nan 0.000 0.476 241 L N 3.285 124.531 121.223 0.038 0.000 2.965 241 L HA 0.166 4.512 4.340 0.011 0.000 0.254 241 L C 0.762 177.661 176.870 0.049 0.000 1.220 241 L CA -0.273 54.594 54.840 0.044 0.000 1.023 241 L CB 0.181 42.295 42.059 0.091 0.000 1.355 241 L HN 0.386 nan 8.230 nan 0.000 0.545 242 T N -3.679 110.896 114.554 0.035 0.000 2.837 242 T HA 0.295 4.651 4.350 0.011 0.000 0.285 242 T C 0.622 175.355 174.700 0.055 0.000 0.984 242 T CA -0.489 61.635 62.100 0.040 0.000 1.049 242 T CB 1.434 70.348 68.868 0.076 0.000 0.947 242 T HN 0.162 nan 8.240 nan 0.000 0.472 243 N N 1.944 120.685 118.700 0.068 0.000 2.714 243 N HA -0.159 4.587 4.740 0.011 0.000 0.253 243 N C -0.615 174.906 175.510 0.018 0.000 1.024 243 N CA 0.550 53.647 53.050 0.077 0.000 0.726 243 N CB -0.666 37.894 38.487 0.121 0.000 0.908 243 N HN 0.705 nan 8.380 nan 0.000 0.542 244 Q N 0.398 120.202 119.800 0.006 0.000 2.222 244 Q HA 0.317 4.664 4.340 0.011 0.000 0.252 244 Q C 0.407 176.409 176.000 0.003 0.000 0.926 244 Q CA -0.316 55.489 55.803 0.003 0.000 0.899 244 Q CB 0.987 29.730 28.738 0.009 0.000 1.250 244 Q HN 0.288 nan 8.270 nan 0.000 0.441 245 K N 0.162 120.562 120.400 -0.000 0.000 2.219 245 K HA 0.592 4.918 4.320 0.011 0.000 0.258 245 K C 0.213 176.820 176.600 0.010 0.000 1.008 245 K CA 0.083 56.370 56.287 0.002 0.000 0.928 245 K CB 0.521 33.019 32.500 -0.003 0.000 0.983 245 K HN 0.840 nan 8.250 nan 0.000 0.484 246 G N 0.957 109.764 108.800 0.012 0.000 2.402 246 G HA2 -0.070 3.896 3.960 0.011 0.000 0.666 246 G HA3 -0.070 3.896 3.960 0.011 0.000 0.666 246 G C -1.536 173.377 174.900 0.021 0.000 1.402 246 G CA -1.056 44.055 45.100 0.018 0.000 0.920 246 G HN 0.457 nan 8.290 nan 0.000 0.651 247 E N 0.997 121.210 120.200 0.021 0.000 2.376 247 E HA 0.408 4.764 4.350 0.011 0.000 0.266 247 E C 0.652 177.269 176.600 0.029 0.000 1.009 247 E CA 0.878 57.291 56.400 0.021 0.000 0.902 247 E CB 0.305 30.015 29.700 0.018 0.000 0.972 247 E HN 0.532 nan 8.360 nan 0.000 0.439 248 D N 1.688 122.107 120.400 0.033 0.000 2.701 248 D HA -0.234 4.412 4.640 0.011 0.000 0.235 248 D C -0.993 175.349 176.300 0.071 0.000 1.155 248 D CA 1.150 55.177 54.000 0.046 0.000 0.649 248 D CB -1.282 39.533 40.800 0.025 0.000 1.050 248 D HN 0.417 nan 8.370 nan 0.000 0.425 249 A N 0.636 123.499 122.820 0.072 0.000 2.316 249 A HA 0.243 4.569 4.320 0.011 0.000 0.311 249 A C 0.360 178.020 177.584 0.127 0.000 1.339 249 A CA -0.582 51.514 52.037 0.098 0.000 0.960 249 A CB 0.298 19.332 19.000 0.057 0.000 1.152 249 A HN 0.390 nan 8.150 nan 0.000 0.547 250 W N 6.926 128.248 121.300 0.036 0.000 2.417 250 W HA 0.083 4.749 4.660 0.010 0.000 0.332 250 W C -1.785 174.742 176.519 0.014 0.000 1.413 250 W CA -1.421 55.956 57.345 0.053 0.000 1.299 250 W CB 0.975 30.562 29.460 0.212 0.000 1.304 250 W HN 0.630 nan 8.180 nan 0.000 0.565 251 P HA -0.130 nan 4.420 nan 0.000 0.223 251 P C 0.424 177.307 177.300 -0.695 0.000 1.151 251 P CA 1.397 64.130 63.100 -0.612 0.000 0.787 251 P CB 0.345 31.680 31.700 -0.609 0.000 0.788 252 I N 0.191 120.261 120.570 -0.833 0.000 2.620 252 I HA 0.237 4.414 4.170 0.011 0.000 0.280 252 I C -0.098 176.108 176.117 0.148 0.000 1.143 252 I CA -0.261 60.829 61.300 -0.350 0.000 1.163 252 I CB 0.734 38.555 38.000 -0.299 0.000 1.461 252 I HN -0.264 nan 8.210 nan 0.000 0.530 253 T N 1.981 116.628 114.554 0.155 0.000 2.940 253 T HA 0.630 4.986 4.350 0.011 0.000 0.288 253 T C -0.360 174.446 174.700 0.176 0.000 1.033 253 T CA -0.673 61.561 62.100 0.224 0.000 1.033 253 T CB 2.322 71.359 68.868 0.282 0.000 1.079 253 T HN 0.418 nan 8.240 nan 0.000 0.496 254 S N 0.091 115.915 115.700 0.207 0.000 2.558 254 S HA 0.542 5.018 4.470 0.011 0.000 0.277 254 S C -0.541 174.135 174.600 0.128 0.000 1.143 254 S CA -0.647 57.639 58.200 0.142 0.000 0.865 254 S CB 1.813 65.032 63.200 0.032 0.000 1.102 254 S HN 0.768 nan 8.310 nan 0.000 0.454 255 T N 1.168 115.744 114.554 0.038 0.000 2.867 255 T HA 0.781 5.137 4.350 0.011 0.000 0.286 255 T C -0.260 174.195 174.700 -0.408 0.000 1.022 255 T CA 0.127 62.182 62.100 -0.075 0.000 0.933 255 T CB 1.396 70.269 68.868 0.007 0.000 1.280 255 T HN 0.805 nan 8.240 nan 0.000 0.566 256 T N 0.210 114.392 114.554 -0.620 0.000 2.889 256 T HA 0.644 5.000 4.350 0.011 0.000 0.315 256 T C -1.984 172.229 174.700 -0.812 0.000 1.291 256 T CA -0.622 61.100 62.100 -0.629 0.000 1.028 256 T CB 0.539 69.219 68.868 -0.313 0.000 1.235 256 T HN 0.401 nan 8.240 nan 0.000 0.491 257 F N 2.464 122.366 119.950 -0.080 0.000 2.579 257 F HA 0.746 5.279 4.527 0.011 0.000 0.324 257 F C 0.012 175.652 175.800 -0.267 0.000 1.058 257 F CA -1.219 56.664 58.000 -0.195 0.000 0.944 257 F CB 1.390 40.285 39.000 -0.174 0.000 1.245 257 F HN 0.272 nan 8.300 nan 0.000 0.477 258 I N 3.159 123.460 120.570 -0.448 0.000 2.441 258 I HA 0.426 4.602 4.170 0.011 0.000 0.295 258 I C -0.655 175.196 176.117 -0.443 0.000 0.994 258 I CA -0.676 60.257 61.300 -0.612 0.000 1.144 258 I CB 1.605 38.704 38.000 -1.502 0.000 1.314 258 I HN 0.432 nan 8.210 nan 0.000 0.445 259 L N 7.101 128.261 121.223 -0.104 0.000 2.341 259 L HA 0.660 5.006 4.340 0.011 0.000 0.278 259 L C -0.285 176.659 176.870 0.122 0.000 1.005 259 L CA -0.575 54.261 54.840 -0.006 0.000 0.818 259 L CB 1.962 44.016 42.059 -0.008 0.000 1.259 259 L HN 0.509 nan 8.230 nan 0.000 0.418 260 I N -2.554 118.133 120.570 0.195 0.000 2.894 260 I HA 0.481 4.657 4.170 0.011 0.000 0.302 260 I C -0.629 175.595 176.117 0.179 0.000 1.188 260 I CA -0.931 60.514 61.300 0.241 0.000 1.014 260 I CB 2.063 40.276 38.000 0.356 0.000 1.242 260 I HN 0.438 nan 8.210 nan 0.000 0.430 261 H N 3.032 122.218 119.070 0.195 0.000 2.732 261 H HA 0.230 4.792 4.556 0.009 0.000 0.351 261 H C 0.096 175.516 175.328 0.154 0.000 1.090 261 H CA 0.152 56.294 56.048 0.157 0.000 1.431 261 H CB 1.991 31.820 29.762 0.113 0.000 1.447 261 H HN 0.626 nan 8.280 nan 0.000 0.582 262 K N 0.838 121.398 120.400 0.266 0.000 2.116 262 K HA -0.080 4.246 4.320 0.011 0.000 0.203 262 K C 0.356 177.036 176.600 0.132 0.000 1.052 262 K CA 0.753 57.147 56.287 0.179 0.000 0.952 262 K CB 0.287 32.885 32.500 0.162 0.000 0.729 262 K HN 0.417 nan 8.250 nan 0.000 0.446 263 D N 1.843 122.327 120.400 0.140 0.000 2.456 263 D HA 0.015 4.661 4.640 0.011 0.000 0.219 263 D C -0.748 175.592 176.300 0.066 0.000 1.126 263 D CA -0.110 53.940 54.000 0.082 0.000 0.890 263 D CB 0.536 41.373 40.800 0.063 0.000 1.025 263 D HN -0.088 nan 8.370 nan 0.000 0.511 264 Q N 3.263 123.099 119.800 0.060 0.000 2.361 264 Q HA 0.057 4.404 4.340 0.011 0.000 0.250 264 Q C 1.165 177.174 176.000 0.016 0.000 1.023 264 Q CA -0.129 55.703 55.803 0.048 0.000 0.915 264 Q CB 1.442 30.214 28.738 0.056 0.000 1.238 264 Q HN 0.594 nan 8.270 nan 0.000 0.451 265 K N 1.251 121.645 120.400 -0.011 0.000 2.366 265 K HA -0.016 4.310 4.320 0.011 0.000 0.198 265 K C -0.018 176.581 176.600 -0.001 0.000 1.044 265 K CA 0.869 57.148 56.287 -0.013 0.000 0.973 265 K CB 0.343 32.823 32.500 -0.033 0.000 0.767 265 K HN 0.151 nan 8.250 nan 0.000 0.475 266 K N 2.183 122.589 120.400 0.009 0.000 2.533 266 K HA 0.190 4.516 4.320 0.011 0.000 0.207 266 K C -2.202 174.413 176.600 0.026 0.000 1.052 266 K CA -1.875 54.422 56.287 0.017 0.000 1.030 266 K CB 1.616 34.130 32.500 0.022 0.000 1.522 266 K HN -0.056 nan 8.250 nan 0.000 0.543 267 P HA -0.227 nan 4.420 nan 0.000 0.218 267 P C 0.385 177.698 177.300 0.021 0.000 1.148 267 P CA 1.486 64.599 63.100 0.021 0.000 0.822 267 P CB 0.434 32.143 31.700 0.015 0.000 0.784 268 E N 0.223 120.434 120.200 0.019 0.000 2.077 268 E HA -0.194 4.163 4.350 0.011 0.000 0.193 268 E C 2.317 178.935 176.600 0.029 0.000 0.989 268 E CA 1.030 57.441 56.400 0.019 0.000 0.800 268 E CB -1.125 28.583 29.700 0.013 0.000 0.746 268 E HN 0.224 nan 8.360 nan 0.000 0.452 269 Q N 0.449 120.272 119.800 0.039 0.000 2.050 269 Q HA -0.053 4.293 4.340 0.011 0.000 0.202 269 Q C 2.485 178.530 176.000 0.075 0.000 0.980 269 Q CA 1.779 57.617 55.803 0.060 0.000 0.840 269 Q CB -0.910 27.869 28.738 0.069 0.000 0.898 269 Q HN 0.483 nan 8.270 nan 0.000 0.424 270 G N 0.309 109.149 108.800 0.066 0.000 2.421 270 G HA2 -0.257 3.709 3.960 0.011 0.000 0.216 270 G HA3 -0.257 3.709 3.960 0.011 0.000 0.216 270 G C 1.503 176.405 174.900 0.002 0.000 1.171 270 G CA 1.486 46.619 45.100 0.055 0.000 0.775 270 G HN 0.340 nan 8.290 nan 0.000 0.543 271 T N 1.020 115.577 114.554 0.005 0.000 2.699 271 T HA -0.102 4.255 4.350 0.011 0.000 0.268 271 T C 2.235 176.938 174.700 0.004 0.000 1.036 271 T CA 1.516 63.614 62.100 -0.003 0.000 1.147 271 T CB -0.135 68.740 68.868 0.012 0.000 0.862 271 T HN 0.253 nan 8.240 nan 0.000 0.446 272 E N 0.537 120.755 120.200 0.030 0.000 2.152 272 E HA -0.020 4.336 4.350 0.011 0.000 0.192 272 E C 2.484 179.118 176.600 0.057 0.000 0.983 272 E CA 0.469 56.901 56.400 0.054 0.000 0.818 272 E CB -0.488 29.247 29.700 0.058 0.000 0.758 272 E HN 0.321 nan 8.360 nan 0.000 0.467 273 V N 1.738 121.689 119.914 0.062 0.000 2.295 273 V HA -0.239 3.887 4.120 0.011 0.000 0.246 273 V C 2.482 178.594 176.094 0.030 0.000 1.049 273 V CA 1.375 63.740 62.300 0.109 0.000 1.024 273 V CB -0.483 31.460 31.823 0.199 0.000 0.648 273 V HN 0.218 nan 8.190 nan 0.000 0.447 274 L N -0.649 120.453 121.223 -0.202 0.000 2.093 274 L HA -0.173 4.174 4.340 0.011 0.000 0.208 274 L C 2.565 179.247 176.870 -0.315 0.000 1.085 274 L CA 1.585 56.043 54.840 -0.637 0.000 0.755 274 L CB -0.687 40.795 42.059 -0.961 0.000 0.904 274 L HN 0.301 nan 8.230 nan 0.000 0.435 275 K N -0.406 119.956 120.400 -0.063 0.000 2.097 275 K HA -0.196 4.130 4.320 0.011 0.000 0.206 275 K C 2.086 178.704 176.600 0.029 0.000 1.049 275 K CA 1.369 57.705 56.287 0.081 0.000 0.933 275 K CB -0.271 32.315 32.500 0.144 0.000 0.717 275 K HN 0.100 nan 8.250 nan 0.000 0.442 276 F N 1.279 121.037 119.950 -0.320 0.000 2.075 276 F HA -0.183 4.350 4.527 0.010 0.000 0.297 276 F C 1.744 177.138 175.800 -0.677 0.000 1.113 276 F CA 1.368 58.860 58.000 -0.846 0.000 1.218 276 F CB -0.528 37.900 39.000 -0.953 0.000 0.984 276 F HN -0.142 nan 8.300 nan 0.000 0.472 277 F N 0.766 120.393 119.950 -0.539 0.000 2.171 277 F HA -0.137 4.397 4.527 0.011 0.000 0.300 277 F C 2.438 177.977 175.800 -0.435 0.000 1.090 277 F CA 1.757 59.375 58.000 -0.637 0.000 1.293 277 F CB -1.067 37.808 39.000 -0.208 0.000 1.013 277 F HN 0.042 nan 8.300 nan 0.000 0.486 278 D N -0.886 119.605 120.400 0.152 0.000 2.117 278 D HA -0.256 4.390 4.640 0.011 0.000 0.197 278 D C 2.053 178.408 176.300 0.091 0.000 0.987 278 D CA 1.158 55.353 54.000 0.325 0.000 0.829 278 D CB -0.460 40.599 40.800 0.431 0.000 0.961 278 D HN 0.382 nan 8.370 nan 0.000 0.460 279 W N 1.352 122.526 121.300 -0.211 0.000 2.342 279 W HA -0.153 4.513 4.660 0.010 0.000 0.297 279 W C 2.128 178.375 176.519 -0.453 0.000 1.213 279 W CA 2.409 59.616 57.345 -0.230 0.000 1.251 279 W CB -0.357 29.016 29.460 -0.145 0.000 1.136 279 W HN 0.006 nan 8.180 nan 0.000 0.526 280 A N -0.513 121.882 122.820 -0.709 0.000 1.898 280 A HA -0.189 4.137 4.320 0.011 0.000 0.216 280 A C 1.756 178.739 177.584 -1.001 0.000 1.181 280 A CA 1.671 52.856 52.037 -1.420 0.000 0.620 280 A CB -1.408 16.309 19.000 -2.138 0.000 0.819 280 A HN 0.481 nan 8.150 nan 0.000 0.442 281 Y N 0.270 120.253 120.300 -0.528 0.000 2.200 281 Y HA -0.102 4.454 4.550 0.010 0.000 0.290 281 Y C 2.370 178.094 175.900 -0.293 0.000 1.137 281 Y CA 1.506 59.412 58.100 -0.323 0.000 1.163 281 Y CB -0.351 37.980 38.460 -0.214 0.000 0.988 281 Y HN 0.268 nan 8.280 nan 0.000 0.518 282 K N -0.891 119.425 120.400 -0.140 0.000 2.057 282 K HA -0.091 4.236 4.320 0.011 0.000 0.206 282 K C 1.766 178.209 176.600 -0.260 0.000 1.050 282 K CA 1.939 58.134 56.287 -0.154 0.000 0.935 282 K CB -0.215 32.227 32.500 -0.097 0.000 0.715 282 K HN 0.426 nan 8.250 nan 0.000 0.439 283 T N -4.403 109.848 114.554 -0.505 0.000 3.016 283 T HA 0.130 4.487 4.350 0.011 0.000 0.271 283 T C 1.479 175.845 174.700 -0.557 0.000 0.968 283 T CA 0.039 61.822 62.100 -0.529 0.000 0.891 283 T CB 0.931 69.384 68.868 -0.692 0.000 1.149 283 T HN 0.123 nan 8.240 nan 0.000 0.524 284 G N 0.586 108.979 108.800 -0.678 0.000 3.141 284 G HA2 0.477 4.443 3.960 0.011 0.000 0.218 284 G HA3 0.477 4.443 3.960 0.011 0.000 0.218 284 G C 1.416 176.364 174.900 0.080 0.000 1.170 284 G CA 0.382 45.229 45.100 -0.421 0.000 0.769 284 G HN 0.608 nan 8.290 nan 0.000 0.546 285 A N 1.147 123.967 122.820 -0.000 0.000 1.908 285 A HA -0.051 4.275 4.320 0.011 0.000 0.218 285 A C 2.135 179.783 177.584 0.106 0.000 1.181 285 A CA 1.955 54.048 52.037 0.095 0.000 0.627 285 A CB -0.299 18.722 19.000 0.035 0.000 0.818 285 A HN 0.375 nan 8.150 nan 0.000 0.445 286 K N -0.559 119.878 120.400 0.062 0.000 2.097 286 K HA -0.197 4.130 4.320 0.011 0.000 0.206 286 K C 2.194 178.850 176.600 0.094 0.000 1.049 286 K CA 1.647 57.971 56.287 0.062 0.000 0.933 286 K CB -0.174 32.347 32.500 0.035 0.000 0.717 286 K HN 0.643 nan 8.250 nan 0.000 0.442 287 Q N -0.402 119.486 119.800 0.147 0.000 2.119 287 Q HA -0.092 4.254 4.340 0.011 0.000 0.201 287 Q C 2.033 178.091 176.000 0.097 0.000 0.972 287 Q CA 1.389 57.286 55.803 0.156 0.000 0.847 287 Q CB -0.052 28.860 28.738 0.289 0.000 0.903 287 Q HN 0.387 nan 8.270 nan 0.000 0.433 288 A N 1.259 124.170 122.820 0.151 0.000 1.898 288 A HA -0.198 4.128 4.320 0.011 0.000 0.216 288 A C 1.600 179.275 177.584 0.151 0.000 1.181 288 A CA 1.663 53.752 52.037 0.087 0.000 0.620 288 A CB -0.597 18.505 19.000 0.170 0.000 0.819 288 A HN 0.401 nan 8.150 nan 0.000 0.442 289 N N -0.022 118.749 118.700 0.119 0.000 2.244 289 N HA -0.114 4.632 4.740 0.011 0.000 0.183 289 N C 0.846 176.387 175.510 0.051 0.000 1.016 289 N CA 1.032 54.131 53.050 0.082 0.000 0.866 289 N CB -0.170 38.353 38.487 0.060 0.000 0.980 289 N HN 0.353 nan 8.380 nan 0.000 0.430 290 D N 0.383 120.812 120.400 0.048 0.000 2.221 290 D HA -0.081 4.566 4.640 0.011 0.000 0.204 290 D C 1.060 177.363 176.300 0.005 0.000 0.982 290 D CA 0.752 54.766 54.000 0.023 0.000 0.857 290 D CB 0.036 40.852 40.800 0.027 0.000 0.934 290 D HN 0.145 nan 8.370 nan 0.000 0.475 291 L N 0.469 121.710 121.223 0.029 0.000 2.628 291 L HA 0.084 4.431 4.340 0.011 0.000 0.229 291 L C -0.050 176.753 176.870 -0.112 0.000 1.137 291 L CA 0.453 55.288 54.840 -0.008 0.000 0.909 291 L CB -0.459 41.678 42.059 0.129 0.000 1.137 291 L HN -0.036 nan 8.230 nan 0.000 0.470 292 D N -1.117 119.265 120.400 -0.030 0.000 2.907 292 D HA -0.269 4.377 4.640 0.011 0.000 0.226 292 D C -0.388 175.875 176.300 -0.062 0.000 1.141 292 D CA 0.663 54.650 54.000 -0.022 0.000 0.779 292 D CB -1.394 39.472 40.800 0.111 0.000 1.095 292 D HN 0.243 nan 8.370 nan 0.000 0.430 293 Y N 0.441 120.768 120.300 0.046 0.000 2.330 293 Y HA 0.542 5.098 4.550 0.011 0.000 0.336 293 Y C 0.927 176.877 175.900 0.084 0.000 1.036 293 Y CA -0.538 57.588 58.100 0.044 0.000 1.125 293 Y CB 1.402 39.820 38.460 -0.069 0.000 1.194 293 Y HN 0.060 nan 8.280 nan 0.000 0.469 294 A N 2.362 125.344 122.820 0.271 0.000 2.340 294 A HA 0.544 4.870 4.320 0.011 0.000 0.268 294 A C 0.014 177.705 177.584 0.179 0.000 1.100 294 A CA -0.522 51.632 52.037 0.195 0.000 0.803 294 A CB 0.219 19.339 19.000 0.199 0.000 1.043 294 A HN 0.698 nan 8.150 nan 0.000 0.488 295 S N 0.727 116.505 115.700 0.131 0.000 2.586 295 S HA 0.430 4.907 4.470 0.011 0.000 0.274 295 S C -0.013 174.614 174.600 0.044 0.000 1.281 295 S CA -0.525 57.739 58.200 0.108 0.000 1.035 295 S CB 0.542 63.794 63.200 0.087 0.000 0.962 295 S HN 0.519 nan 8.310 nan 0.000 0.512 296 L N 3.343 124.557 121.223 -0.015 0.000 2.439 296 L HA 0.353 4.699 4.340 0.011 0.000 0.269 296 L C -2.004 174.753 176.870 -0.188 0.000 1.179 296 L CA -1.814 52.911 54.840 -0.190 0.000 0.828 296 L CB -0.777 41.094 42.059 -0.314 0.000 1.106 296 L HN 0.401 nan 8.230 nan 0.000 0.467 297 P HA 0.071 nan 4.420 nan 0.000 0.269 297 P C 0.085 177.269 177.300 -0.193 0.000 1.215 297 P CA -0.230 62.779 63.100 -0.152 0.000 0.780 297 P CB 0.525 32.156 31.700 -0.115 0.000 0.898 298 D N 0.310 120.631 120.400 -0.133 0.000 2.158 298 D HA -0.184 4.463 4.640 0.011 0.000 0.197 298 D C 1.890 178.090 176.300 -0.167 0.000 0.995 298 D CA 2.015 55.927 54.000 -0.148 0.000 0.846 298 D CB -0.632 40.113 40.800 -0.092 0.000 0.941 298 D HN 0.424 nan 8.370 nan 0.000 0.456 299 S N -0.106 115.521 115.700 -0.123 0.000 2.387 299 S HA -0.174 4.302 4.470 0.011 0.000 0.230 299 S C 2.182 176.704 174.600 -0.129 0.000 1.035 299 S CA 1.384 59.530 58.200 -0.091 0.000 1.014 299 S CB -0.762 62.423 63.200 -0.026 0.000 0.836 299 S HN 0.162 nan 8.310 nan 0.000 0.466 300 V N 2.118 121.894 119.914 -0.230 0.000 2.379 300 V HA -0.078 4.048 4.120 0.011 0.000 0.245 300 V C 2.756 178.618 176.094 -0.388 0.000 1.044 300 V CA 1.374 63.500 62.300 -0.291 0.000 1.036 300 V CB -0.996 30.454 31.823 -0.621 0.000 0.664 300 V HN 0.584 nan 8.190 nan 0.000 0.453 301 V N -0.199 119.402 119.914 -0.521 0.000 2.490 301 V HA -0.187 3.940 4.120 0.011 0.000 0.250 301 V C 2.443 178.199 176.094 -0.564 0.000 1.061 301 V CA 2.079 63.904 62.300 -0.791 0.000 1.064 301 V CB -0.451 30.799 31.823 -0.955 0.000 0.670 301 V HN 0.541 nan 8.190 nan 0.000 0.461 302 E N 0.213 120.214 120.200 -0.331 0.000 2.072 302 E HA -0.211 4.146 4.350 0.011 0.000 0.191 302 E C 2.289 178.786 176.600 -0.172 0.000 0.985 302 E CA 1.716 57.987 56.400 -0.215 0.000 0.801 302 E CB -0.396 29.230 29.700 -0.124 0.000 0.750 302 E HN 0.792 nan 8.360 nan 0.000 0.452 303 Q N 0.323 120.061 119.800 -0.103 0.000 2.061 303 Q HA -0.138 4.209 4.340 0.011 0.000 0.204 303 Q C 2.366 178.385 176.000 0.031 0.000 0.984 303 Q CA 1.542 57.367 55.803 0.038 0.000 0.846 303 Q CB -0.125 28.756 28.738 0.239 0.000 0.902 303 Q HN 0.104 nan 8.270 nan 0.000 0.421 304 V N 0.783 120.586 119.914 -0.186 0.000 2.295 304 V HA -0.298 3.828 4.120 0.011 0.000 0.246 304 V C 2.207 177.742 176.094 -0.932 0.000 1.049 304 V CA 1.952 63.939 62.300 -0.522 0.000 1.024 304 V CB -0.511 30.765 31.823 -0.913 0.000 0.648 304 V HN 0.310 nan 8.190 nan 0.000 0.447 305 R N 0.022 120.013 120.500 -0.848 0.000 2.083 305 R HA -0.156 4.190 4.340 0.011 0.000 0.237 305 R C 2.431 178.651 176.300 -0.133 0.000 1.137 305 R CA 1.580 57.328 56.100 -0.586 0.000 0.951 305 R CB -0.650 29.518 30.300 -0.219 0.000 0.851 305 R HN 0.546 nan 8.270 nan 0.000 0.434 306 A N 1.026 123.792 122.820 -0.089 0.000 1.933 306 A HA -0.105 4.222 4.320 0.011 0.000 0.218 306 A C 2.329 179.921 177.584 0.013 0.000 1.175 306 A CA 1.684 53.726 52.037 0.008 0.000 0.628 306 A CB -0.583 18.418 19.000 0.002 0.000 0.814 306 A HN 0.415 nan 8.150 nan 0.000 0.444 307 A N -1.534 121.276 122.820 -0.018 0.000 1.930 307 A HA -0.082 4.245 4.320 0.011 0.000 0.217 307 A C 1.929 179.414 177.584 -0.165 0.000 1.175 307 A CA 1.254 53.288 52.037 -0.006 0.000 0.627 307 A CB -0.716 18.438 19.000 0.257 0.000 0.815 307 A HN 0.707 nan 8.150 nan 0.000 0.443 308 W N 0.992 122.096 121.300 -0.328 0.000 2.338 308 W HA -0.102 4.562 4.660 0.007 0.000 0.304 308 W C 2.063 178.483 176.519 -0.164 0.000 1.212 308 W CA 1.401 58.501 57.345 -0.410 0.000 1.264 308 W CB -0.576 28.602 29.460 -0.470 0.000 1.142 308 W HN 0.378 nan 8.180 nan 0.000 0.512 309 K N -1.046 119.496 120.400 0.236 0.000 2.148 309 K HA -0.069 4.257 4.320 0.011 0.000 0.204 309 K C 1.722 178.365 176.600 0.073 0.000 1.050 309 K CA 1.634 58.031 56.287 0.185 0.000 0.942 309 K CB -0.729 31.878 32.500 0.179 0.000 0.724 309 K HN 0.059 nan 8.250 nan 0.000 0.446 310 T N 1.072 115.645 114.554 0.031 0.000 3.035 310 T HA 0.058 4.415 4.350 0.011 0.000 0.259 310 T C 1.416 176.106 174.700 -0.017 0.000 1.078 310 T CA 0.611 62.716 62.100 0.009 0.000 1.132 310 T CB 0.084 68.960 68.868 0.014 0.000 0.900 310 T HN 0.249 nan 8.240 nan 0.000 0.480 311 N N 0.283 118.931 118.700 -0.088 0.000 2.397 311 N HA 0.135 4.881 4.740 0.011 0.000 0.190 311 N C -0.192 175.280 175.510 -0.064 0.000 1.099 311 N CA 0.201 53.193 53.050 -0.098 0.000 0.876 311 N CB 0.898 39.240 38.487 -0.241 0.000 1.143 311 N HN 0.248 nan 8.380 nan 0.000 0.468 312 I N 2.488 123.006 120.570 -0.087 0.000 2.312 312 I HA 0.312 4.489 4.170 0.011 0.000 0.291 312 I C 0.074 176.192 176.117 0.002 0.000 1.031 312 I CA 0.069 61.348 61.300 -0.036 0.000 1.293 312 I CB 0.476 38.419 38.000 -0.094 0.000 1.403 312 I HN -0.117 nan 8.210 nan 0.000 0.484 313 K N 3.587 124.001 120.400 0.022 0.000 2.522 313 K HA 0.399 4.726 4.320 0.011 0.000 0.275 313 K C -0.974 175.643 176.600 0.028 0.000 1.006 313 K CA -0.940 55.361 56.287 0.024 0.000 0.890 313 K CB 1.850 34.365 32.500 0.025 0.000 1.475 313 K HN 0.538 nan 8.250 nan 0.000 0.441 314 D N -0.751 119.662 120.400 0.021 0.000 2.478 314 D HA 0.030 4.677 4.640 0.011 0.000 0.274 314 D C 0.865 177.176 176.300 0.019 0.000 1.234 314 D CA -0.403 53.609 54.000 0.019 0.000 1.069 314 D CB 0.278 41.086 40.800 0.014 0.000 1.113 314 D HN 0.400 nan 8.370 nan 0.000 0.571 315 S N -1.487 114.222 115.700 0.014 0.000 2.474 315 S HA -0.094 4.382 4.470 0.011 0.000 0.235 315 S C 1.374 175.982 174.600 0.013 0.000 0.997 315 S CA 0.565 58.773 58.200 0.013 0.000 0.949 315 S CB -0.533 62.672 63.200 0.008 0.000 0.766 315 S HN 0.353 nan 8.310 nan 0.000 0.517 316 S N 0.376 116.083 115.700 0.012 0.000 2.556 316 S HA 0.500 4.976 4.470 0.011 0.000 0.216 316 S C 1.315 175.923 174.600 0.013 0.000 0.970 316 S CA 0.185 58.392 58.200 0.011 0.000 0.912 316 S CB 0.293 63.498 63.200 0.008 0.000 0.790 316 S HN 1.002 nan 8.310 nan 0.000 0.504 317 G N 2.258 111.067 108.800 0.016 0.000 2.141 317 G HA2 -0.266 3.700 3.960 0.011 0.000 0.242 317 G HA3 -0.266 3.700 3.960 0.011 0.000 0.242 317 G C -0.022 174.888 174.900 0.016 0.000 0.982 317 G CA 0.046 45.156 45.100 0.017 0.000 0.662 317 G HN 0.481 nan 8.290 nan 0.000 0.527 318 K N 1.139 121.547 120.400 0.014 0.000 2.258 318 K HA 0.473 4.800 4.320 0.011 0.000 0.284 318 K C -2.331 174.278 176.600 0.014 0.000 1.051 318 K CA -1.973 54.321 56.287 0.012 0.000 0.923 318 K CB 0.956 33.461 32.500 0.008 0.000 1.046 318 K HN 0.004 nan 8.250 nan 0.000 0.474 319 P HA -0.051 nan 4.420 nan 0.000 0.265 319 P C -0.253 177.061 177.300 0.025 0.000 1.193 319 P CA 0.241 63.356 63.100 0.025 0.000 0.765 319 P CB 0.483 32.202 31.700 0.031 0.000 0.823 320 L N 1.667 122.911 121.223 0.034 0.000 2.653 320 L HA 0.270 4.617 4.340 0.011 0.000 0.231 320 L C 0.225 177.144 176.870 0.082 0.000 1.153 320 L CA 0.136 54.994 54.840 0.030 0.000 0.933 320 L CB -0.366 41.697 42.059 0.006 0.000 1.175 320 L HN 0.444 nan 8.230 nan 0.000 0.473 321 Y N 0.000 120.281 120.300 -0.031 0.000 2.660 321 Y HA 0.000 4.555 4.550 0.009 0.000 0.201 321 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 321 Y CB 0.000 38.486 38.460 0.044 0.000 1.050 321 Y HN 0.000 nan 8.280 nan 0.000 0.758