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 11as_1_A DATA FIRST_RESID 4 DATA SEQUENCE AYIAKQRQIS FVKSHFSRQL EERLGLIEVQ APILSRVGDG TQDNLSGAEK DATA SEQUENCE AVQVKVKALP DAQFEVVHSL AKWKRQTLGQ HDFSAGEGLY THMKALRPDE DATA SEQUENCE DRLSPLHSVY VDQWDWERVM GDGERQFSTL KSTVEAIWAG IKATEAAVSE DATA SEQUENCE EFGLAPFLPD QIHFVHSQEL LSRYPDLDAK GRERAIAKDL GAVFLVGIGG DATA SEQUENCE KLSDGHRHDV RAPDYDDWST PSELGHAGLN GDILVWNPVL EDAFELSSMG DATA SEQUENCE IRVDADTLKH QLALTGDEDR LELEWHQALL RGEMPQTIGG GIGQSRLTML DATA SEQUENCE LLQLPHIGQV QAGVWPAAVR ESVPSLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.622 177.584 0.063 0.000 1.274 4 A CA 0.000 52.050 52.037 0.022 0.000 0.836 4 A CB 0.000 19.009 19.000 0.015 0.000 0.831 5 Y N -0.295 119.988 120.300 -0.028 0.000 2.522 5 Y HA 0.402 4.957 4.550 0.010 0.000 0.277 5 Y C 1.596 177.480 175.900 -0.026 0.000 1.104 5 Y CA 1.645 59.730 58.100 -0.024 0.000 1.260 5 Y CB 0.192 38.644 38.460 -0.014 0.000 1.151 5 Y HN 0.400 nan 8.280 nan 0.000 0.539 6 I N 0.069 120.604 120.570 -0.058 0.000 2.480 6 I HA -0.064 4.112 4.170 0.010 0.000 0.251 6 I C 2.552 178.581 176.117 -0.147 0.000 1.124 6 I CA 0.913 62.137 61.300 -0.126 0.000 1.444 6 I CB -0.450 37.556 38.000 0.009 0.000 1.098 6 I HN 0.273 nan 8.210 nan 0.000 0.428 7 A N 1.000 123.752 122.820 -0.113 0.000 1.865 7 A HA -0.274 4.052 4.320 0.010 0.000 0.217 7 A C 2.368 179.811 177.584 -0.236 0.000 1.191 7 A CA 1.910 53.858 52.037 -0.149 0.000 0.623 7 A CB -0.596 18.337 19.000 -0.112 0.000 0.826 7 A HN 0.278 nan 8.150 nan 0.000 0.444 8 K N -1.187 119.085 120.400 -0.213 0.000 2.074 8 K HA -0.235 4.091 4.320 0.010 0.000 0.209 8 K C 2.241 178.692 176.600 -0.248 0.000 1.048 8 K CA 1.725 57.878 56.287 -0.223 0.000 0.926 8 K CB -0.118 32.281 32.500 -0.169 0.000 0.713 8 K HN 0.401 nan 8.250 nan 0.000 0.444 9 Q N 0.089 119.704 119.800 -0.307 0.000 2.123 9 Q HA -0.077 4.269 4.340 0.010 0.000 0.199 9 Q C 1.829 177.735 176.000 -0.156 0.000 0.966 9 Q CA 1.187 56.825 55.803 -0.275 0.000 0.845 9 Q CB 0.036 28.531 28.738 -0.405 0.000 0.907 9 Q HN 0.307 nan 8.270 nan 0.000 0.439 10 R N 0.102 120.510 120.500 -0.153 0.000 2.299 10 R HA 0.060 4.406 4.340 0.010 0.000 0.197 10 R C 1.718 177.960 176.300 -0.097 0.000 0.971 10 R CA 0.311 56.371 56.100 -0.068 0.000 1.030 10 R CB 0.156 30.432 30.300 -0.039 0.000 0.932 10 R HN 0.406 nan 8.270 nan 0.000 0.477 11 Q N 0.319 119.946 119.800 -0.289 0.000 2.226 11 Q HA 0.146 4.492 4.340 0.010 0.000 0.199 11 Q C 2.112 178.075 176.000 -0.061 0.000 0.945 11 Q CA 0.447 55.974 55.803 -0.460 0.000 0.861 11 Q CB 0.142 28.450 28.738 -0.717 0.000 0.953 11 Q HN 0.171 nan 8.270 nan 0.000 0.490 12 I N 0.384 120.919 120.570 -0.058 0.000 2.194 12 I HA -0.334 3.841 4.170 0.010 0.000 0.246 12 I C 2.165 178.352 176.117 0.117 0.000 1.093 12 I CA 1.101 62.416 61.300 0.026 0.000 1.355 12 I CB -0.092 37.900 38.000 -0.014 0.000 1.046 12 I HN 0.103 nan 8.210 nan 0.000 0.413 13 S N 0.084 115.858 115.700 0.123 0.000 2.371 13 S HA -0.141 4.334 4.470 0.010 0.000 0.224 13 S C 1.833 176.602 174.600 0.281 0.000 1.029 13 S CA 0.975 59.279 58.200 0.173 0.000 0.978 13 S CB -0.360 62.919 63.200 0.132 0.000 0.833 13 S HN 0.402 nan 8.310 nan 0.000 0.466 14 F N 2.651 122.712 119.950 0.185 0.000 2.126 14 F HA -0.158 4.375 4.527 0.009 0.000 0.299 14 F C 2.053 178.017 175.800 0.274 0.000 1.096 14 F CA 1.148 59.305 58.000 0.261 0.000 1.255 14 F CB -0.501 38.749 39.000 0.417 0.000 0.997 14 F HN -0.032 nan 8.300 nan 0.000 0.479 15 V N 0.402 120.514 119.914 0.330 0.000 2.261 15 V HA -0.309 3.817 4.120 0.010 0.000 0.246 15 V C 2.377 178.638 176.094 0.279 0.000 1.047 15 V CA 2.264 64.688 62.300 0.206 0.000 1.015 15 V CB -0.836 31.112 31.823 0.207 0.000 0.642 15 V HN 0.234 nan 8.190 nan 0.000 0.446 16 K N 0.069 120.676 120.400 0.345 0.000 2.103 16 K HA -0.142 4.184 4.320 0.010 0.000 0.207 16 K C 2.424 179.354 176.600 0.551 0.000 1.048 16 K CA 1.763 58.376 56.287 0.543 0.000 0.930 16 K CB -0.214 32.489 32.500 0.337 0.000 0.716 16 K HN 0.407 nan 8.250 nan 0.000 0.444 17 S N -0.579 115.309 115.700 0.314 0.000 2.371 17 S HA -0.111 4.364 4.470 0.010 0.000 0.221 17 S C 1.728 176.384 174.600 0.093 0.000 1.036 17 S CA 0.804 59.138 58.200 0.224 0.000 0.965 17 S CB -0.281 63.010 63.200 0.151 0.000 0.845 17 S HN 0.421 nan 8.310 nan 0.000 0.475 18 H N 0.438 119.439 119.070 -0.116 0.000 2.289 18 H HA -0.134 4.428 4.556 0.010 0.000 0.296 18 H C 1.862 177.096 175.328 -0.157 0.000 1.091 18 H CA 2.193 58.091 56.048 -0.250 0.000 1.274 18 H CB -0.339 29.114 29.762 -0.515 0.000 1.364 18 H HN 0.378 nan 8.280 nan 0.000 0.490 19 F N 0.161 120.042 119.950 -0.115 0.000 2.259 19 F HA -0.063 4.470 4.527 0.010 0.000 0.298 19 F C 2.531 177.991 175.800 -0.566 0.000 1.088 19 F CA 1.128 58.914 58.000 -0.357 0.000 1.358 19 F CB -0.349 38.339 39.000 -0.519 0.000 1.040 19 F HN 0.090 nan 8.300 nan 0.000 0.505 20 S N 0.519 116.097 115.700 -0.202 0.000 2.419 20 S HA -0.223 4.253 4.470 0.010 0.000 0.235 20 S C 2.072 176.501 174.600 -0.285 0.000 1.019 20 S CA 1.432 59.538 58.200 -0.155 0.000 0.982 20 S CB -0.420 63.056 63.200 0.458 0.000 0.789 20 S HN 0.579 nan 8.310 nan 0.000 0.490 21 R N 0.019 120.349 120.500 -0.283 0.000 2.254 21 R HA 0.171 4.517 4.340 0.010 0.000 0.195 21 R C 1.633 177.677 176.300 -0.427 0.000 0.957 21 R CA 0.362 56.286 56.100 -0.292 0.000 1.024 21 R CB -0.142 30.020 30.300 -0.231 0.000 0.952 21 R HN 0.233 nan 8.270 nan 0.000 0.484 22 Q N 1.141 120.593 119.800 -0.581 0.000 2.119 22 Q HA -0.021 4.325 4.340 0.010 0.000 0.201 22 Q C 2.164 177.740 176.000 -0.707 0.000 0.972 22 Q CA 1.087 56.516 55.803 -0.622 0.000 0.847 22 Q CB -0.020 28.281 28.738 -0.729 0.000 0.903 22 Q HN 0.427 nan 8.270 nan 0.000 0.433 23 L N 0.496 121.161 121.223 -0.929 0.000 2.217 23 L HA -0.141 4.204 4.340 0.010 0.000 0.211 23 L C 2.113 178.612 176.870 -0.620 0.000 1.107 23 L CA 0.908 55.211 54.840 -0.896 0.000 0.783 23 L CB -0.264 41.111 42.059 -1.140 0.000 0.919 23 L HN 0.268 nan 8.230 nan 0.000 0.442 24 E N 0.527 120.420 120.200 -0.511 0.000 2.028 24 E HA -0.227 4.129 4.350 0.010 0.000 0.190 24 E C 1.965 178.439 176.600 -0.210 0.000 0.984 24 E CA 1.471 57.710 56.400 -0.268 0.000 0.800 24 E CB -0.034 29.578 29.700 -0.147 0.000 0.758 24 E HN 0.637 nan 8.360 nan 0.000 0.448 25 E N 1.155 121.216 120.200 -0.232 0.000 2.072 25 E HA -0.131 4.225 4.350 0.010 0.000 0.191 25 E C 1.984 178.471 176.600 -0.189 0.000 0.985 25 E CA 0.840 57.130 56.400 -0.182 0.000 0.801 25 E CB -0.184 29.404 29.700 -0.186 0.000 0.750 25 E HN 0.039 nan 8.360 nan 0.000 0.452 26 R N -0.452 119.893 120.500 -0.258 0.000 2.297 26 R HA 0.203 4.548 4.340 0.010 0.000 0.197 26 R C 0.719 176.877 176.300 -0.238 0.000 0.943 26 R CA 0.343 56.298 56.100 -0.242 0.000 1.038 26 R CB 0.310 30.435 30.300 -0.292 0.000 0.957 26 R HN 0.160 nan 8.270 nan 0.000 0.484 27 L N -1.980 119.092 121.223 -0.251 0.000 3.689 27 L HA 0.281 4.627 4.340 0.010 0.000 0.344 27 L C 0.629 177.425 176.870 -0.123 0.000 1.221 27 L CA 0.227 54.935 54.840 -0.219 0.000 1.171 27 L CB 1.510 43.352 42.059 -0.361 0.000 1.540 27 L HN 0.191 nan 8.230 nan 0.000 0.631 28 G N 1.034 109.773 108.800 -0.102 0.000 2.283 28 G HA2 -0.267 3.698 3.960 0.010 0.000 0.280 28 G HA3 -0.267 3.698 3.960 0.010 0.000 0.280 28 G C -0.227 174.693 174.900 0.033 0.000 1.029 28 G CA 0.142 45.229 45.100 -0.023 0.000 0.840 28 G HN 0.071 nan 8.290 nan 0.000 0.505 29 L N 0.863 122.084 121.223 -0.003 0.000 2.257 29 L HA 0.596 4.942 4.340 0.010 0.000 0.290 29 L C 1.100 178.127 176.870 0.262 0.000 1.044 29 L CA -1.351 53.560 54.840 0.119 0.000 0.810 29 L CB 0.957 43.054 42.059 0.064 0.000 1.193 29 L HN 0.382 nan 8.230 nan 0.000 0.425 30 I N -0.960 119.788 120.570 0.297 0.000 2.713 30 I HA 0.420 4.596 4.170 0.010 0.000 0.300 30 I C 0.367 176.624 176.117 0.232 0.000 1.009 30 I CA -0.555 60.926 61.300 0.302 0.000 1.305 30 I CB 0.908 39.041 38.000 0.221 0.000 1.430 30 I HN 0.491 nan 8.210 nan 0.000 0.546 31 E N 3.335 123.545 120.200 0.017 0.000 2.194 31 E HA 0.354 4.710 4.350 0.010 0.000 0.284 31 E C -1.260 175.281 176.600 -0.098 0.000 1.035 31 E CA -0.383 55.782 56.400 -0.391 0.000 0.836 31 E CB 1.674 31.149 29.700 -0.375 0.000 1.070 31 E HN 0.521 nan 8.360 nan 0.000 0.401 32 V N 4.087 123.967 119.914 -0.057 0.000 2.769 32 V HA 0.136 4.262 4.120 0.010 0.000 0.312 32 V C -0.026 176.123 176.094 0.091 0.000 1.058 32 V CA -0.953 61.401 62.300 0.089 0.000 0.952 32 V CB 2.015 33.957 31.823 0.199 0.000 1.019 32 V HN 0.627 nan 8.190 nan 0.000 0.445 33 Q N 2.328 122.196 119.800 0.113 0.000 2.332 33 Q HA 0.477 4.823 4.340 0.010 0.000 0.263 33 Q C 0.005 175.999 176.000 -0.010 0.000 0.979 33 Q CA 0.037 55.873 55.803 0.054 0.000 0.885 33 Q CB 1.145 29.914 28.738 0.052 0.000 1.218 33 Q HN 0.824 nan 8.270 nan 0.000 0.405 34 A N 4.386 127.108 122.820 -0.162 0.000 2.312 34 A HA 0.677 5.003 4.320 0.010 0.000 0.326 34 A C -2.000 175.340 177.584 -0.407 0.000 1.172 34 A CA -1.378 50.386 52.037 -0.456 0.000 0.821 34 A CB 0.134 18.932 19.000 -0.335 0.000 1.166 34 A HN 0.481 nan 8.150 nan 0.000 0.493 35 P HA 0.178 nan 4.420 nan 0.000 0.272 35 P C 0.438 177.572 177.300 -0.276 0.000 1.243 35 P CA -0.097 62.769 63.100 -0.390 0.000 0.803 35 P CB 0.525 31.927 31.700 -0.497 0.000 0.974 36 I N -1.814 118.648 120.570 -0.181 0.000 4.655 36 I HA 0.199 4.374 4.170 0.010 0.000 0.333 36 I C -0.421 175.632 176.117 -0.107 0.000 1.312 36 I CA 0.113 61.334 61.300 -0.133 0.000 1.270 36 I CB 0.398 38.337 38.000 -0.102 0.000 1.318 36 I HN 0.077 nan 8.210 nan 0.000 0.456 37 L N 0.881 122.049 121.223 -0.090 0.000 2.304 37 L HA 0.636 4.982 4.340 0.010 0.000 0.268 37 L C -0.390 176.499 176.870 0.032 0.000 1.010 37 L CA -0.713 54.117 54.840 -0.017 0.000 0.813 37 L CB 1.842 43.892 42.059 -0.016 0.000 1.315 37 L HN 0.122 nan 8.230 nan 0.000 0.445 38 S N 0.092 115.863 115.700 0.118 0.000 2.543 38 S HA 0.478 4.954 4.470 0.010 0.000 0.271 38 S C -0.964 173.708 174.600 0.120 0.000 1.148 38 S CA -1.044 57.226 58.200 0.117 0.000 0.914 38 S CB 1.872 65.091 63.200 0.032 0.000 1.096 38 S HN 0.674 nan 8.310 nan 0.000 0.471 39 R N 2.381 122.903 120.500 0.038 0.000 2.370 39 R HA 0.455 4.801 4.340 0.010 0.000 0.309 39 R C -0.711 175.498 176.300 -0.152 0.000 1.059 39 R CA -0.380 55.568 56.100 -0.255 0.000 0.981 39 R CB 0.095 30.216 30.300 -0.299 0.000 0.972 39 R HN 0.561 nan 8.270 nan 0.000 0.437 40 V N 6.040 125.844 119.914 -0.183 0.000 2.442 40 V HA 0.213 4.339 4.120 0.010 0.000 0.272 40 V C 1.448 177.487 176.094 -0.091 0.000 0.989 40 V CA 1.497 63.736 62.300 -0.101 0.000 1.123 40 V CB -0.030 31.738 31.823 -0.092 0.000 1.008 40 V HN 1.142 nan 8.190 nan 0.000 0.469 41 G N 4.606 113.383 108.800 -0.038 0.000 3.211 41 G HA2 -0.153 3.813 3.960 0.010 0.000 0.202 41 G HA3 -0.153 3.813 3.960 0.010 0.000 0.202 41 G C 0.465 175.383 174.900 0.030 0.000 1.035 41 G CA 0.048 45.138 45.100 -0.016 0.000 0.846 41 G HN 0.755 nan 8.290 nan 0.000 0.464 42 D N 1.481 121.905 120.400 0.040 0.000 2.338 42 D HA 0.358 5.004 4.640 0.010 0.000 0.239 42 D C 1.916 178.322 176.300 0.177 0.000 1.095 42 D CA 0.825 54.885 54.000 0.099 0.000 0.888 42 D CB -0.584 40.273 40.800 0.096 0.000 0.899 42 D HN 1.544 nan 8.370 nan 0.000 0.525 43 G N -0.045 108.858 108.800 0.172 0.000 2.270 43 G HA2 -0.368 3.597 3.960 0.010 0.000 0.268 43 G HA3 -0.368 3.597 3.960 0.010 0.000 0.268 43 G C 1.039 176.038 174.900 0.164 0.000 0.982 43 G CA 0.945 46.213 45.100 0.280 0.000 0.628 43 G HN 0.453 nan 8.290 nan 0.000 0.544 44 T N -0.304 114.301 114.554 0.085 0.000 3.235 44 T HA 0.390 4.746 4.350 0.010 0.000 0.251 44 T C 0.560 175.211 174.700 -0.082 0.000 1.060 44 T CA 0.949 63.022 62.100 -0.046 0.000 0.949 44 T CB 0.518 69.468 68.868 0.137 0.000 1.020 44 T HN 0.710 nan 8.240 nan 0.000 0.564 45 Q N 2.353 122.119 119.800 -0.057 0.000 2.325 45 Q HA 0.281 4.626 4.340 0.010 0.000 0.262 45 Q C -0.911 175.070 176.000 -0.032 0.000 0.968 45 Q CA -0.654 55.125 55.803 -0.039 0.000 0.877 45 Q CB 0.847 29.579 28.738 -0.011 0.000 1.253 45 Q HN -0.039 nan 8.270 nan 0.000 0.448 46 D N 3.135 123.504 120.400 -0.052 0.000 2.451 46 D HA -0.068 4.578 4.640 0.010 0.000 0.254 46 D C -0.084 176.321 176.300 0.174 0.000 1.204 46 D CA 0.585 54.569 54.000 -0.026 0.000 0.896 46 D CB 0.591 41.326 40.800 -0.108 0.000 1.136 46 D HN 0.738 nan 8.370 nan 0.000 0.499 47 N N 3.745 122.554 118.700 0.183 0.000 2.373 47 N HA 0.007 4.753 4.740 0.010 0.000 0.181 47 N C 0.605 176.176 175.510 0.102 0.000 1.082 47 N CA -0.378 52.773 53.050 0.168 0.000 0.885 47 N CB 0.396 38.968 38.487 0.143 0.000 0.977 47 N HN 0.252 nan 8.380 nan 0.000 0.462 48 L N 0.192 121.499 121.223 0.139 0.000 7.312 48 L HA -0.359 3.987 4.340 0.010 0.000 0.053 48 L C 1.819 178.711 176.870 0.037 0.000 1.661 48 L CA 1.491 56.369 54.840 0.064 0.000 1.520 48 L CB -1.835 40.153 42.059 -0.119 0.000 2.860 48 L HN 0.241 nan 8.230 nan 0.000 1.142 49 S N -0.259 115.428 115.700 -0.022 0.000 2.400 49 S HA 0.095 4.571 4.470 0.010 0.000 0.232 49 S C 1.407 176.000 174.600 -0.012 0.000 1.025 49 S CA 3.004 61.185 58.200 -0.033 0.000 0.993 49 S CB -0.275 62.892 63.200 -0.056 0.000 0.808 49 S HN 2.259 nan 8.310 nan 0.000 0.478 50 G N -0.344 108.455 108.800 -0.002 0.000 2.481 50 G HA2 -0.086 3.880 3.960 0.010 0.000 0.200 50 G HA3 -0.086 3.880 3.960 0.010 0.000 0.200 50 G C 0.937 175.844 174.900 0.012 0.000 1.012 50 G CA 0.145 45.256 45.100 0.018 0.000 0.676 50 G HN 1.297 nan 8.290 nan 0.000 0.488 51 A N 0.255 123.070 122.820 -0.007 0.000 2.308 51 A HA 0.627 4.953 4.320 0.010 0.000 0.217 51 A C 0.647 178.228 177.584 -0.005 0.000 1.216 51 A CA 0.848 52.882 52.037 -0.005 0.000 0.864 51 A CB 0.048 19.039 19.000 -0.015 0.000 0.902 51 A HN 0.449 nan 8.150 nan 0.000 0.499 52 E N 0.987 121.178 120.200 -0.016 0.000 2.313 52 E HA 0.344 4.700 4.350 0.010 0.000 0.276 52 E C -0.041 176.598 176.600 0.065 0.000 1.031 52 E CA 0.080 56.474 56.400 -0.010 0.000 0.857 52 E CB 0.974 30.608 29.700 -0.109 0.000 1.040 52 E HN 0.234 nan 8.360 nan 0.000 0.408 53 K N 1.064 121.514 120.400 0.082 0.000 2.106 53 K HA 0.717 5.043 4.320 0.010 0.000 0.246 53 K C -0.759 175.951 176.600 0.183 0.000 0.987 53 K CA -0.738 55.614 56.287 0.109 0.000 0.904 53 K CB 1.360 33.893 32.500 0.056 0.000 1.071 53 K HN 0.571 nan 8.250 nan 0.000 0.453 54 A N 1.085 123.969 122.820 0.107 0.000 2.350 54 A HA 0.398 4.724 4.320 0.010 0.000 0.318 54 A C -0.773 176.794 177.584 -0.029 0.000 1.132 54 A CA -0.711 51.324 52.037 -0.004 0.000 0.811 54 A CB 1.188 19.977 19.000 -0.352 0.000 1.313 54 A HN 0.432 nan 8.150 nan 0.000 0.454 55 V N 3.453 123.335 119.914 -0.052 0.000 2.416 55 V HA -0.015 4.111 4.120 0.010 0.000 0.260 55 V C 0.229 176.305 176.094 -0.030 0.000 1.018 55 V CA 0.048 62.327 62.300 -0.036 0.000 1.120 55 V CB -0.683 31.113 31.823 -0.045 0.000 1.081 55 V HN 0.789 nan 8.190 nan 0.000 0.474 56 Q N 3.161 122.955 119.800 -0.010 0.000 2.304 56 Q HA 0.134 4.479 4.340 0.010 0.000 0.301 56 Q C 0.040 176.052 176.000 0.021 0.000 1.063 56 Q CA 0.274 56.084 55.803 0.013 0.000 0.947 56 Q CB 1.147 29.894 28.738 0.015 0.000 1.201 56 Q HN 0.733 nan 8.270 nan 0.000 0.389 57 V N 0.180 120.130 119.914 0.061 0.000 2.628 57 V HA 0.546 4.672 4.120 0.010 0.000 0.306 57 V C -0.436 175.723 176.094 0.109 0.000 1.045 57 V CA -1.000 61.331 62.300 0.051 0.000 0.905 57 V CB 2.163 33.989 31.823 0.005 0.000 0.997 57 V HN 0.470 nan 8.190 nan 0.000 0.436 58 K N 4.417 124.857 120.400 0.066 0.000 2.299 58 K HA 0.447 4.773 4.320 0.010 0.000 0.268 58 K C -0.866 175.765 176.600 0.052 0.000 1.075 58 K CA -0.471 55.871 56.287 0.091 0.000 0.936 58 K CB 0.969 33.502 32.500 0.054 0.000 1.228 58 K HN 0.756 nan 8.250 nan 0.000 0.454 59 V N 6.459 126.415 119.914 0.070 0.000 2.446 59 V HA -0.001 4.125 4.120 0.010 0.000 0.276 59 V C 1.834 177.944 176.094 0.026 0.000 1.030 59 V CA 0.125 62.403 62.300 -0.037 0.000 1.033 59 V CB 0.715 32.403 31.823 -0.224 0.000 0.993 59 V HN 0.676 nan 8.190 nan 0.000 0.477 60 K N 4.274 124.672 120.400 -0.003 0.000 2.000 60 K HA -0.254 4.072 4.320 0.010 0.000 0.218 60 K C 2.164 178.777 176.600 0.020 0.000 1.053 60 K CA 1.868 58.160 56.287 0.008 0.000 0.946 60 K CB -0.373 32.123 32.500 -0.007 0.000 0.723 60 K HN 0.797 nan 8.250 nan 0.000 0.446 61 A N 1.255 124.080 122.820 0.008 0.000 1.940 61 A HA -0.121 4.205 4.320 0.010 0.000 0.219 61 A C 1.386 178.997 177.584 0.045 0.000 1.176 61 A CA 1.217 53.264 52.037 0.017 0.000 0.631 61 A CB -0.392 18.610 19.000 0.002 0.000 0.814 61 A HN 0.274 nan 8.150 nan 0.000 0.446 62 L N -0.174 121.096 121.223 0.077 0.000 2.494 62 L HA 0.264 4.610 4.340 0.010 0.000 0.251 62 L C -2.073 174.895 176.870 0.162 0.000 1.119 62 L CA -1.441 53.483 54.840 0.140 0.000 1.026 62 L CB 1.039 43.240 42.059 0.236 0.000 1.370 62 L HN 0.135 nan 8.230 nan 0.000 0.426 63 P HA -0.001 nan 4.420 nan 0.000 0.224 63 P C 0.764 178.097 177.300 0.056 0.000 1.159 63 P CA 0.558 63.702 63.100 0.073 0.000 0.824 63 P CB 0.468 32.195 31.700 0.045 0.000 0.833 64 D N -0.286 120.140 120.400 0.042 0.000 2.363 64 D HA 0.107 4.753 4.640 0.010 0.000 0.226 64 D C 0.473 176.764 176.300 -0.015 0.000 1.020 64 D CA 0.385 54.394 54.000 0.015 0.000 0.892 64 D CB -0.033 40.774 40.800 0.011 0.000 0.900 64 D HN 0.085 nan 8.370 nan 0.000 0.531 65 A N 0.754 123.570 122.820 -0.007 0.000 2.271 65 A HA 0.416 4.742 4.320 0.010 0.000 0.317 65 A C -0.010 177.444 177.584 -0.217 0.000 1.245 65 A CA -0.626 51.315 52.037 -0.161 0.000 0.857 65 A CB 0.786 19.660 19.000 -0.209 0.000 1.175 65 A HN -0.041 nan 8.150 nan 0.000 0.512 66 Q N 1.030 120.662 119.800 -0.279 0.000 2.299 66 Q HA 0.607 4.953 4.340 0.010 0.000 0.246 66 Q C -1.254 174.460 176.000 -0.477 0.000 0.935 66 Q CA 0.343 56.024 55.803 -0.204 0.000 0.887 66 Q CB 1.119 29.787 28.738 -0.117 0.000 1.223 66 Q HN 0.681 nan 8.270 nan 0.000 0.439 67 F N -0.219 119.721 119.950 -0.016 0.000 2.740 67 F HA 0.574 5.107 4.527 0.009 0.000 0.357 67 F C 0.017 175.792 175.800 -0.042 0.000 1.141 67 F CA -0.794 57.191 58.000 -0.025 0.000 1.044 67 F CB 2.038 41.022 39.000 -0.027 0.000 1.430 67 F HN 0.444 nan 8.300 nan 0.000 0.518 68 E N -0.759 119.538 120.200 0.162 0.000 2.416 68 E HA 0.412 4.768 4.350 0.010 0.000 0.280 68 E C -1.919 174.668 176.600 -0.022 0.000 1.055 68 E CA -0.795 55.618 56.400 0.021 0.000 0.825 68 E CB 2.806 32.476 29.700 -0.050 0.000 1.312 68 E HN 0.192 nan 8.360 nan 0.000 0.452 69 V N 2.316 122.177 119.914 -0.088 0.000 2.372 69 V HA 0.073 4.199 4.120 0.010 0.000 0.261 69 V C 0.150 176.105 176.094 -0.232 0.000 1.055 69 V CA -0.513 61.714 62.300 -0.122 0.000 0.930 69 V CB 0.764 32.528 31.823 -0.099 0.000 1.031 69 V HN 0.536 nan 8.190 nan 0.000 0.479 70 V N 5.674 125.480 119.914 -0.179 0.000 3.205 70 V HA -0.258 3.867 4.120 0.010 0.000 0.275 70 V C 1.500 177.511 176.094 -0.138 0.000 1.469 70 V CA 1.293 63.497 62.300 -0.160 0.000 1.464 70 V CB -0.913 30.839 31.823 -0.118 0.000 0.804 70 V HN 1.010 nan 8.190 nan 0.000 0.417 71 H N 2.059 121.113 119.070 -0.026 0.000 2.465 71 H HA 0.196 4.759 4.556 0.010 0.000 0.289 71 H C 1.114 176.425 175.328 -0.028 0.000 1.022 71 H CA 0.674 56.714 56.048 -0.014 0.000 1.340 71 H CB 0.467 30.226 29.762 -0.005 0.000 1.437 71 H HN 0.804 nan 8.280 nan 0.000 0.539 72 S N -0.625 115.117 115.700 0.071 0.000 2.611 72 S HA 0.221 4.697 4.470 0.010 0.000 0.268 72 S C -0.781 173.783 174.600 -0.059 0.000 1.156 72 S CA -0.932 57.262 58.200 -0.010 0.000 0.817 72 S CB 0.837 64.020 63.200 -0.028 0.000 1.122 72 S HN 0.123 nan 8.310 nan 0.000 0.466 73 L N 1.910 123.105 121.223 -0.046 0.000 2.805 73 L HA 0.404 4.750 4.340 0.010 0.000 0.237 73 L C 2.195 179.082 176.870 0.029 0.000 1.252 73 L CA 0.215 55.066 54.840 0.019 0.000 1.064 73 L CB -0.812 41.276 42.059 0.048 0.000 1.361 73 L HN 0.913 nan 8.230 nan 0.000 0.474 74 A N 0.731 123.445 122.820 -0.177 0.000 1.884 74 A HA -0.241 4.085 4.320 0.010 0.000 0.219 74 A C 2.328 179.742 177.584 -0.283 0.000 1.197 74 A CA 1.844 53.661 52.037 -0.367 0.000 0.637 74 A CB -0.168 18.273 19.000 -0.932 0.000 0.827 74 A HN 0.458 nan 8.150 nan 0.000 0.450 75 K N -2.768 117.423 120.400 -0.349 0.000 2.356 75 K HA -0.011 4.315 4.320 0.010 0.000 0.195 75 K C 1.612 178.165 176.600 -0.078 0.000 1.037 75 K CA 0.462 56.470 56.287 -0.465 0.000 1.014 75 K CB -0.053 31.707 32.500 -1.234 0.000 0.815 75 K HN 0.696 nan 8.250 nan 0.000 0.507 76 W N 2.798 124.016 121.300 -0.138 0.000 2.358 76 W HA -0.160 4.505 4.660 0.009 0.000 0.303 76 W C 1.402 177.953 176.519 0.054 0.000 1.208 76 W CA 1.574 58.918 57.345 -0.000 0.000 1.274 76 W CB 0.168 29.615 29.460 -0.021 0.000 1.138 76 W HN -0.167 nan 8.180 nan 0.000 0.515 77 K N -0.242 120.183 120.400 0.041 0.000 2.148 77 K HA -0.152 4.174 4.320 0.010 0.000 0.204 77 K C 2.198 178.681 176.600 -0.195 0.000 1.050 77 K CA 1.367 57.562 56.287 -0.153 0.000 0.942 77 K CB -0.303 32.223 32.500 0.042 0.000 0.724 77 K HN 0.109 nan 8.250 nan 0.000 0.446 78 R N 1.006 121.486 120.500 -0.034 0.000 2.093 78 R HA -0.063 4.282 4.340 0.010 0.000 0.224 78 R C 2.222 178.513 176.300 -0.016 0.000 1.101 78 R CA 1.060 57.174 56.100 0.024 0.000 0.979 78 R CB 0.112 30.530 30.300 0.197 0.000 0.877 78 R HN 0.179 nan 8.270 nan 0.000 0.441 79 Q N -0.769 119.049 119.800 0.030 0.000 2.291 79 Q HA -0.101 4.245 4.340 0.010 0.000 0.205 79 Q C 0.978 176.859 176.000 -0.198 0.000 0.970 79 Q CA 1.518 57.289 55.803 -0.053 0.000 0.876 79 Q CB 0.352 29.137 28.738 0.079 0.000 0.935 79 Q HN 0.344 nan 8.270 nan 0.000 0.455 80 T N 0.217 114.566 114.554 -0.341 0.000 2.939 80 T HA 0.021 4.377 4.350 0.010 0.000 0.254 80 T C 1.702 176.361 174.700 -0.069 0.000 1.041 80 T CA 0.419 62.313 62.100 -0.343 0.000 1.142 80 T CB 0.026 68.422 68.868 -0.787 0.000 0.874 80 T HN 0.184 nan 8.240 nan 0.000 0.452 81 L N 1.021 122.178 121.223 -0.110 0.000 2.201 81 L HA 0.117 4.462 4.340 0.010 0.000 0.212 81 L C 2.803 179.761 176.870 0.146 0.000 1.105 81 L CA 1.149 56.042 54.840 0.089 0.000 0.775 81 L CB -0.776 41.221 42.059 -0.103 0.000 0.913 81 L HN 0.310 nan 8.230 nan 0.000 0.440 82 G N -1.000 107.795 108.800 -0.009 0.000 2.395 82 G HA2 -0.228 3.738 3.960 0.010 0.000 0.214 82 G HA3 -0.228 3.738 3.960 0.010 0.000 0.214 82 G C 1.554 176.398 174.900 -0.093 0.000 1.177 82 G CA 0.223 45.297 45.100 -0.044 0.000 0.794 82 G HN 0.281 nan 8.290 nan 0.000 0.532 83 Q N -0.620 119.069 119.800 -0.186 0.000 2.181 83 Q HA -0.096 4.250 4.340 0.010 0.000 0.205 83 Q C 1.492 177.181 176.000 -0.518 0.000 0.980 83 Q CA 1.115 56.697 55.803 -0.368 0.000 0.862 83 Q CB 0.037 28.473 28.738 -0.503 0.000 0.905 83 Q HN 0.553 nan 8.270 nan 0.000 0.429 84 H N -0.461 118.652 119.070 0.073 0.000 2.592 84 H HA 0.128 4.690 4.556 0.010 0.000 0.279 84 H C -0.615 174.706 175.328 -0.012 0.000 1.089 84 H CA 0.003 56.081 56.048 0.049 0.000 1.150 84 H CB 0.589 30.419 29.762 0.113 0.000 1.575 84 H HN 0.182 nan 8.280 nan 0.000 0.547 85 D N 0.795 121.234 120.400 0.065 0.000 2.803 85 D HA -0.222 4.424 4.640 0.010 0.000 0.233 85 D C -0.492 175.824 176.300 0.025 0.000 1.182 85 D CA 0.716 54.739 54.000 0.038 0.000 0.726 85 D CB -1.784 39.008 40.800 -0.014 0.000 0.987 85 D HN 0.247 nan 8.370 nan 0.000 0.412 86 F N 0.763 120.729 119.950 0.028 0.000 2.456 86 F HA 0.145 4.678 4.527 0.010 0.000 0.358 86 F C 1.558 177.372 175.800 0.023 0.000 1.095 86 F CA 0.075 58.096 58.000 0.035 0.000 1.216 86 F CB 0.912 39.937 39.000 0.043 0.000 1.125 86 F HN -0.209 nan 8.300 nan 0.000 0.549 87 S N 1.920 117.716 115.700 0.160 0.000 2.652 87 S HA 0.592 5.068 4.470 0.010 0.000 0.270 87 S C -0.078 174.592 174.600 0.117 0.000 1.243 87 S CA -0.862 57.398 58.200 0.100 0.000 0.999 87 S CB 1.126 64.354 63.200 0.047 0.000 0.973 87 S HN 0.783 nan 8.310 nan 0.000 0.544 88 A N 0.533 123.399 122.820 0.077 0.000 2.566 88 A HA 0.457 4.783 4.320 0.010 0.000 0.245 88 A C 1.456 179.082 177.584 0.071 0.000 1.056 88 A CA 0.414 52.492 52.037 0.068 0.000 0.757 88 A CB -1.294 17.733 19.000 0.044 0.000 0.979 88 A HN 1.810 nan 8.150 nan 0.000 0.508 89 G N 1.802 110.648 108.800 0.078 0.000 2.175 89 G HA2 -0.179 3.787 3.960 0.010 0.000 0.244 89 G HA3 -0.179 3.787 3.960 0.010 0.000 0.244 89 G C -0.141 174.816 174.900 0.094 0.000 0.982 89 G CA 0.481 45.624 45.100 0.071 0.000 0.641 89 G HN 0.907 nan 8.290 nan 0.000 0.527 90 E N -0.494 119.792 120.200 0.142 0.000 2.266 90 E HA 0.654 5.010 4.350 0.010 0.000 0.268 90 E C 0.372 177.098 176.600 0.210 0.000 0.879 90 E CA -0.323 56.202 56.400 0.208 0.000 0.762 90 E CB 2.163 32.037 29.700 0.290 0.000 1.199 90 E HN 0.652 nan 8.360 nan 0.000 0.422 91 G N 1.380 110.263 108.800 0.139 0.000 2.634 91 G HA2 0.529 4.495 3.960 0.010 0.000 0.309 91 G HA3 0.529 4.495 3.960 0.010 0.000 0.309 91 G C -1.341 173.519 174.900 -0.067 0.000 1.299 91 G CA -0.780 44.281 45.100 -0.065 0.000 0.798 91 G HN 0.375 nan 8.290 nan 0.000 0.490 92 L N -1.642 119.544 121.223 -0.062 0.000 2.256 92 L HA 0.976 5.321 4.340 0.010 0.000 0.261 92 L C -0.661 176.422 176.870 0.356 0.000 1.022 92 L CA -1.053 53.837 54.840 0.085 0.000 0.828 92 L CB 1.674 43.693 42.059 -0.066 0.000 1.374 92 L HN 0.915 nan 8.230 nan 0.000 0.436 93 Y N -1.478 118.915 120.300 0.155 0.000 2.889 93 Y HA 0.892 5.448 4.550 0.010 0.000 0.317 93 Y C -0.651 175.358 175.900 0.181 0.000 1.414 93 Y CA -0.838 57.395 58.100 0.221 0.000 1.091 93 Y CB 1.287 39.884 38.460 0.228 0.000 1.358 93 Y HN 0.923 nan 8.280 nan 0.000 0.487 94 T N -0.885 113.676 114.554 0.012 0.000 2.843 94 T HA 0.287 4.642 4.350 0.010 0.000 0.337 94 T C -2.499 172.126 174.700 -0.126 0.000 1.754 94 T CA -0.796 61.211 62.100 -0.155 0.000 1.052 94 T CB 0.306 69.179 68.868 0.008 0.000 1.588 94 T HN 0.858 nan 8.240 nan 0.000 0.493 95 H N 2.752 121.808 119.070 -0.023 0.000 2.820 95 H HA 0.467 5.029 4.556 0.010 0.000 0.278 95 H C 0.460 175.741 175.328 -0.079 0.000 1.142 95 H CA -0.406 55.600 56.048 -0.070 0.000 1.346 95 H CB 0.472 30.190 29.762 -0.074 0.000 1.438 95 H HN 0.278 nan 8.280 nan 0.000 0.473 96 M N 3.442 123.037 119.600 -0.009 0.000 2.216 96 M HA 0.228 4.714 4.480 0.010 0.000 0.356 96 M C -0.951 175.340 176.300 -0.016 0.000 1.205 96 M CA -0.435 54.852 55.300 -0.022 0.000 1.122 96 M CB 0.613 33.205 32.600 -0.015 0.000 1.571 96 M HN 0.443 nan 8.290 nan 0.000 0.464 97 K N 3.519 123.933 120.400 0.023 0.000 2.345 97 K HA 0.777 5.103 4.320 0.010 0.000 0.255 97 K C -1.293 175.372 176.600 0.109 0.000 0.934 97 K CA -0.556 55.808 56.287 0.129 0.000 0.801 97 K CB 1.845 34.487 32.500 0.238 0.000 1.137 97 K HN 0.710 nan 8.250 nan 0.000 0.424 98 A N 3.037 125.953 122.820 0.159 0.000 2.475 98 A HA 0.677 5.003 4.320 0.010 0.000 0.301 98 A C -1.385 176.303 177.584 0.172 0.000 1.059 98 A CA -0.766 51.340 52.037 0.115 0.000 0.710 98 A CB 1.109 20.167 19.000 0.096 0.000 1.288 98 A HN 0.439 nan 8.150 nan 0.000 0.408 99 L N 1.752 123.033 121.223 0.097 0.000 2.280 99 L HA 0.479 4.825 4.340 0.010 0.000 0.287 99 L C 0.218 177.164 176.870 0.127 0.000 1.023 99 L CA 0.089 54.979 54.840 0.084 0.000 0.819 99 L CB 0.962 43.018 42.059 -0.005 0.000 1.212 99 L HN 0.802 nan 8.230 nan 0.000 0.420 100 R N 5.449 126.026 120.500 0.130 0.000 2.666 100 R HA 0.264 4.610 4.340 0.010 0.000 0.275 100 R C -1.713 174.627 176.300 0.066 0.000 1.266 100 R CA -1.310 54.868 56.100 0.131 0.000 1.401 100 R CB 1.005 31.359 30.300 0.091 0.000 1.145 100 R HN 0.356 nan 8.270 nan 0.000 0.581 101 P HA 0.041 nan 4.420 nan 0.000 0.253 101 P C -0.575 176.734 177.300 0.014 0.000 1.508 101 P CA 0.432 63.544 63.100 0.019 0.000 0.883 101 P CB 0.451 32.159 31.700 0.014 0.000 1.519 102 D N -0.566 119.842 120.400 0.012 0.000 2.540 102 D HA 0.040 4.685 4.640 0.010 0.000 0.229 102 D C 0.008 176.294 176.300 -0.024 0.000 1.250 102 D CA -0.104 53.892 54.000 -0.007 0.000 0.817 102 D CB 0.614 41.409 40.800 -0.010 0.000 1.060 102 D HN 0.060 nan 8.370 nan 0.000 0.508 103 E N 2.162 122.353 120.200 -0.015 0.000 2.606 103 E HA -0.067 4.289 4.350 0.010 0.000 0.248 103 E C 0.953 177.535 176.600 -0.029 0.000 1.005 103 E CA 0.398 56.782 56.400 -0.026 0.000 0.946 103 E CB 0.722 30.439 29.700 0.027 0.000 0.928 103 E HN 0.267 nan 8.360 nan 0.000 0.494 104 D N 3.212 123.575 120.400 -0.062 0.000 2.117 104 D HA -0.136 4.510 4.640 0.010 0.000 0.197 104 D C 0.146 176.431 176.300 -0.025 0.000 0.987 104 D CA 1.175 55.146 54.000 -0.048 0.000 0.829 104 D CB 0.314 41.072 40.800 -0.070 0.000 0.961 104 D HN 0.243 nan 8.370 nan 0.000 0.460 105 R N 0.402 120.880 120.500 -0.036 0.000 2.483 105 R HA 0.428 4.774 4.340 0.010 0.000 0.303 105 R C -0.869 175.478 176.300 0.079 0.000 0.987 105 R CA -0.466 55.644 56.100 0.016 0.000 0.881 105 R CB 1.874 32.169 30.300 -0.008 0.000 1.177 105 R HN -0.081 nan 8.270 nan 0.000 0.451 106 L N 2.810 124.143 121.223 0.183 0.000 2.315 106 L HA 0.301 4.647 4.340 0.010 0.000 0.283 106 L C 0.800 177.878 176.870 0.346 0.000 1.089 106 L CA -0.133 54.925 54.840 0.364 0.000 0.833 106 L CB 0.808 43.164 42.059 0.495 0.000 1.170 106 L HN 0.675 nan 8.230 nan 0.000 0.442 107 S N 3.501 119.371 115.700 0.283 0.000 2.786 107 S HA 0.582 5.057 4.470 0.010 0.000 0.307 107 S C -1.887 172.528 174.600 -0.307 0.000 1.121 107 S CA -1.360 56.866 58.200 0.044 0.000 0.975 107 S CB 1.401 64.670 63.200 0.115 0.000 1.220 107 S HN 0.381 nan 8.310 nan 0.000 0.550 108 P HA -0.047 nan 4.420 nan 0.000 0.222 108 P C 1.231 178.223 177.300 -0.513 0.000 1.142 108 P CA 1.064 63.569 63.100 -0.991 0.000 0.788 108 P CB -0.089 31.229 31.700 -0.636 0.000 0.767 109 L N -2.490 118.488 121.223 -0.408 0.000 2.286 109 L HA 0.092 4.438 4.340 0.010 0.000 0.203 109 L C 1.317 177.894 176.870 -0.489 0.000 1.068 109 L CA 0.459 54.992 54.840 -0.512 0.000 0.811 109 L CB -0.554 41.033 42.059 -0.786 0.000 0.989 109 L HN 0.076 nan 8.230 nan 0.000 0.467 110 H N -0.146 118.927 119.070 0.005 0.000 2.467 110 H HA 0.448 5.010 4.556 0.009 0.000 0.331 110 H C -0.554 174.935 175.328 0.268 0.000 1.120 110 H CA 0.019 56.118 56.048 0.085 0.000 1.270 110 H CB 2.151 31.945 29.762 0.054 0.000 1.466 110 H HN -0.085 nan 8.280 nan 0.000 0.504 111 S N 1.285 117.152 115.700 0.278 0.000 2.533 111 S HA 0.109 4.585 4.470 0.010 0.000 0.271 111 S C 0.874 175.523 174.600 0.082 0.000 1.143 111 S CA -0.548 57.768 58.200 0.194 0.000 0.891 111 S CB 1.796 65.145 63.200 0.249 0.000 1.105 111 S HN 0.395 nan 8.310 nan 0.000 0.468 112 V N 4.477 124.377 119.914 -0.024 0.000 2.380 112 V HA -0.020 4.105 4.120 0.010 0.000 0.251 112 V C 0.634 176.785 176.094 0.095 0.000 1.063 112 V CA 1.844 64.145 62.300 0.002 0.000 1.055 112 V CB -0.598 31.177 31.823 -0.080 0.000 0.657 112 V HN 0.831 nan 8.190 nan 0.000 0.455 113 Y N 0.594 120.850 120.300 -0.074 0.000 2.335 113 Y HA 0.509 5.065 4.550 0.010 0.000 0.331 113 Y C -0.176 175.726 175.900 0.002 0.000 1.094 113 Y CA -1.328 56.750 58.100 -0.037 0.000 1.253 113 Y CB 1.029 39.460 38.460 -0.047 0.000 1.203 113 Y HN -0.079 nan 8.280 nan 0.000 0.508 114 V N 7.530 127.521 119.914 0.129 0.000 2.524 114 V HA 0.264 4.389 4.120 0.010 0.000 0.297 114 V C -1.249 174.750 176.094 -0.158 0.000 1.035 114 V CA -0.859 61.413 62.300 -0.047 0.000 0.867 114 V CB 1.834 33.687 31.823 0.050 0.000 1.004 114 V HN 0.786 nan 8.190 nan 0.000 0.426 115 D N 3.903 124.136 120.400 -0.278 0.000 2.342 115 D HA 0.708 5.354 4.640 0.010 0.000 0.243 115 D C -0.681 175.503 176.300 -0.193 0.000 1.019 115 D CA -0.826 53.015 54.000 -0.266 0.000 0.864 115 D CB 2.068 42.623 40.800 -0.409 0.000 1.315 115 D HN 0.428 nan 8.370 nan 0.000 0.468 116 Q N -0.058 119.637 119.800 -0.174 0.000 2.340 116 Q HA 0.237 4.582 4.340 0.010 0.000 0.276 116 Q C -1.153 174.784 176.000 -0.105 0.000 1.048 116 Q CA -0.862 54.892 55.803 -0.081 0.000 0.832 116 Q CB 2.309 31.074 28.738 0.046 0.000 1.373 116 Q HN 0.484 nan 8.270 nan 0.000 0.409 117 W N 2.815 124.232 121.300 0.196 0.000 2.510 117 W HA 0.138 4.804 4.660 0.009 0.000 0.388 117 W C -0.299 176.427 176.519 0.345 0.000 1.092 117 W CA -0.181 57.321 57.345 0.261 0.000 1.562 117 W CB 0.249 29.885 29.460 0.293 0.000 1.603 117 W HN 0.495 nan 8.180 nan 0.000 0.396 118 D N 4.466 125.114 120.400 0.412 0.000 2.359 118 D HA 0.147 4.792 4.640 0.010 0.000 0.230 118 D C -0.145 176.389 176.300 0.389 0.000 1.118 118 D CA 0.077 54.264 54.000 0.312 0.000 0.844 118 D CB 0.595 41.492 40.800 0.161 0.000 1.059 118 D HN 0.329 nan 8.370 nan 0.000 0.493 119 W N 2.405 123.831 121.300 0.211 0.000 2.902 119 W HA 0.753 5.419 4.660 0.009 0.000 0.346 119 W C -1.073 175.517 176.519 0.118 0.000 1.139 119 W CA -1.161 56.294 57.345 0.184 0.000 1.139 119 W CB 0.970 30.527 29.460 0.162 0.000 1.439 119 W HN 0.205 nan 8.180 nan 0.000 0.558 120 E N 1.566 121.867 120.200 0.169 0.000 2.343 120 E HA 0.333 4.689 4.350 0.010 0.000 0.286 120 E C -1.640 175.040 176.600 0.135 0.000 0.915 120 E CA -0.477 55.885 56.400 -0.064 0.000 0.784 120 E CB 2.308 31.942 29.700 -0.110 0.000 1.251 120 E HN 0.506 nan 8.360 nan 0.000 0.407 121 R N 3.543 124.154 120.500 0.183 0.000 2.562 121 R HA 0.572 4.918 4.340 0.010 0.000 0.298 121 R C -1.036 175.326 176.300 0.104 0.000 0.961 121 R CA -0.746 55.471 56.100 0.195 0.000 0.881 121 R CB 1.386 31.879 30.300 0.322 0.000 1.159 121 R HN 0.381 nan 8.270 nan 0.000 0.450 122 V N 5.652 125.618 119.914 0.086 0.000 2.614 122 V HA 0.185 4.311 4.120 0.010 0.000 0.291 122 V C 0.653 176.793 176.094 0.076 0.000 1.049 122 V CA 0.237 62.584 62.300 0.078 0.000 1.038 122 V CB 1.212 33.102 31.823 0.111 0.000 0.980 122 V HN 0.765 nan 8.190 nan 0.000 0.481 123 M N 3.316 122.951 119.600 0.057 0.000 2.336 123 M HA 0.521 5.006 4.480 0.010 0.000 0.342 123 M C 0.737 177.059 176.300 0.037 0.000 1.128 123 M CA -0.105 55.224 55.300 0.048 0.000 1.016 123 M CB 1.833 34.458 32.600 0.042 0.000 1.665 123 M HN 0.828 nan 8.290 nan 0.000 0.445 124 G N 0.476 109.296 108.800 0.032 0.000 2.509 124 G HA2 0.173 4.138 3.960 0.010 0.000 0.269 124 G HA3 0.173 4.138 3.960 0.010 0.000 0.269 124 G C -0.967 173.943 174.900 0.017 0.000 1.416 124 G CA -0.332 44.782 45.100 0.024 0.000 1.052 124 G HN 0.607 nan 8.290 nan 0.000 0.542 125 D N -0.791 119.617 120.400 0.013 0.000 2.308 125 D HA 0.424 5.069 4.640 0.010 0.000 0.251 125 D C 1.175 177.481 176.300 0.010 0.000 1.127 125 D CA 1.022 55.027 54.000 0.010 0.000 0.876 125 D CB 0.818 41.621 40.800 0.007 0.000 1.176 125 D HN 0.919 nan 8.370 nan 0.000 0.446 126 G N 3.408 112.214 108.800 0.010 0.000 2.198 126 G HA2 -0.298 3.668 3.960 0.010 0.000 0.260 126 G HA3 -0.298 3.668 3.960 0.010 0.000 0.260 126 G C 0.754 175.661 174.900 0.013 0.000 1.025 126 G CA 0.474 45.581 45.100 0.011 0.000 0.769 126 G HN 0.619 nan 8.290 nan 0.000 0.507 127 E N -1.096 119.113 120.200 0.015 0.000 2.473 127 E HA 0.127 4.483 4.350 0.010 0.000 0.204 127 E C 1.787 178.399 176.600 0.019 0.000 0.994 127 E CA -0.542 55.866 56.400 0.014 0.000 0.945 127 E CB 0.206 29.917 29.700 0.018 0.000 0.990 127 E HN 0.339 nan 8.360 nan 0.000 0.493 128 R N 2.057 122.572 120.500 0.025 0.000 4.902 128 R HA 0.060 4.406 4.340 0.010 0.000 0.201 128 R C -0.390 175.939 176.300 0.047 0.000 2.020 128 R CA 0.189 56.310 56.100 0.035 0.000 1.674 128 R CB -0.189 30.130 30.300 0.032 0.000 1.349 128 R HN 0.216 nan 8.270 nan 0.000 0.813 129 Q N -0.462 119.365 119.800 0.044 0.000 2.204 129 Q HA 0.093 4.438 4.340 0.010 0.000 0.254 129 Q C 0.562 176.617 176.000 0.090 0.000 0.981 129 Q CA -0.603 55.245 55.803 0.075 0.000 0.897 129 Q CB 0.823 29.596 28.738 0.058 0.000 1.273 129 Q HN 0.270 nan 8.270 nan 0.000 0.464 130 F N 1.474 121.445 119.950 0.035 0.000 2.126 130 F HA -0.239 4.295 4.527 0.011 0.000 0.299 130 F C 1.883 177.687 175.800 0.006 0.000 1.096 130 F CA 2.069 60.097 58.000 0.046 0.000 1.255 130 F CB -0.230 38.803 39.000 0.054 0.000 0.997 130 F HN 0.589 nan 8.300 nan 0.000 0.479 131 S N -0.223 115.375 115.700 -0.170 0.000 2.423 131 S HA -0.291 4.184 4.470 0.010 0.000 0.238 131 S C 1.850 176.254 174.600 -0.327 0.000 1.028 131 S CA 1.782 59.812 58.200 -0.282 0.000 1.000 131 S CB -1.719 61.459 63.200 -0.036 0.000 0.797 131 S HN 0.685 nan 8.310 nan 0.000 0.487 132 T N 0.979 115.399 114.554 -0.224 0.000 2.896 132 T HA 0.138 4.494 4.350 0.010 0.000 0.263 132 T C 1.657 176.255 174.700 -0.171 0.000 1.050 132 T CA 0.730 62.744 62.100 -0.143 0.000 1.140 132 T CB -0.561 68.275 68.868 -0.054 0.000 0.877 132 T HN 0.256 nan 8.240 nan 0.000 0.457 133 L N 2.084 123.161 121.223 -0.243 0.000 1.970 133 L HA 0.026 4.372 4.340 0.010 0.000 0.212 133 L C 2.537 179.206 176.870 -0.334 0.000 1.071 133 L CA 2.096 56.804 54.840 -0.221 0.000 0.751 133 L CB -0.941 41.012 42.059 -0.178 0.000 0.889 133 L HN 0.249 nan 8.230 nan 0.000 0.432 134 K N -1.237 118.757 120.400 -0.676 0.000 2.107 134 K HA -0.240 4.086 4.320 0.010 0.000 0.211 134 K C 2.270 178.705 176.600 -0.274 0.000 1.049 134 K CA 2.034 57.926 56.287 -0.659 0.000 0.927 134 K CB -0.396 31.425 32.500 -1.132 0.000 0.714 134 K HN 0.429 nan 8.250 nan 0.000 0.452 135 S N -0.809 114.747 115.700 -0.240 0.000 2.362 135 S HA -0.063 4.413 4.470 0.010 0.000 0.221 135 S C 1.774 176.336 174.600 -0.062 0.000 1.032 135 S CA 1.477 59.609 58.200 -0.113 0.000 0.973 135 S CB -0.303 62.833 63.200 -0.107 0.000 0.849 135 S HN 0.498 nan 8.310 nan 0.000 0.465 136 T N 1.766 116.278 114.554 -0.069 0.000 2.759 136 T HA -0.082 4.274 4.350 0.010 0.000 0.269 136 T C 1.761 176.436 174.700 -0.042 0.000 1.042 136 T CA 1.462 63.536 62.100 -0.043 0.000 1.140 136 T CB -0.358 68.538 68.868 0.048 0.000 0.864 136 T HN 0.214 nan 8.240 nan 0.000 0.455 137 V N 1.405 121.291 119.914 -0.046 0.000 2.407 137 V HA -0.139 3.987 4.120 0.010 0.000 0.248 137 V C 2.406 178.550 176.094 0.084 0.000 1.055 137 V CA 1.574 63.841 62.300 -0.056 0.000 1.049 137 V CB -0.510 31.132 31.823 -0.301 0.000 0.662 137 V HN 0.573 nan 8.190 nan 0.000 0.455 138 E N 0.083 120.363 120.200 0.134 0.000 2.204 138 E HA -0.128 4.228 4.350 0.010 0.000 0.194 138 E C 2.245 178.923 176.600 0.129 0.000 0.989 138 E CA 1.130 57.645 56.400 0.192 0.000 0.824 138 E CB -0.169 29.627 29.700 0.159 0.000 0.756 138 E HN 0.636 nan 8.360 nan 0.000 0.477 139 A N 1.375 124.208 122.820 0.022 0.000 1.855 139 A HA -0.075 4.251 4.320 0.010 0.000 0.213 139 A C 2.150 179.672 177.584 -0.104 0.000 1.195 139 A CA 0.501 52.500 52.037 -0.063 0.000 0.610 139 A CB -0.517 18.408 19.000 -0.126 0.000 0.837 139 A HN 0.089 nan 8.150 nan 0.000 0.444 140 I N -1.243 119.259 120.570 -0.114 0.000 2.229 140 I HA -0.340 3.836 4.170 0.010 0.000 0.250 140 I C 2.478 178.636 176.117 0.069 0.000 1.096 140 I CA 1.726 62.978 61.300 -0.080 0.000 1.358 140 I CB -0.263 37.735 38.000 -0.003 0.000 1.047 140 I HN 0.724 nan 8.210 nan 0.000 0.422 141 W N 1.231 122.513 121.300 -0.029 0.000 2.584 141 W HA 0.001 4.668 4.660 0.013 0.000 0.264 141 W C 2.184 178.693 176.519 -0.017 0.000 1.264 141 W CA 1.054 58.393 57.345 -0.010 0.000 1.306 141 W CB 0.217 29.662 29.460 -0.025 0.000 1.110 141 W HN 0.113 nan 8.180 nan 0.000 0.606 142 A N 0.051 122.784 122.820 -0.144 0.000 2.195 142 A HA 0.185 4.510 4.320 0.010 0.000 0.210 142 A C 2.085 179.545 177.584 -0.206 0.000 1.165 142 A CA 1.148 53.065 52.037 -0.200 0.000 0.806 142 A CB -0.996 17.950 19.000 -0.092 0.000 0.847 142 A HN 0.245 nan 8.150 nan 0.000 0.482 143 G N 0.587 109.271 108.800 -0.193 0.000 2.404 143 G HA2 -0.130 3.836 3.960 0.010 0.000 0.214 143 G HA3 -0.130 3.836 3.960 0.010 0.000 0.214 143 G C 1.487 176.421 174.900 0.057 0.000 1.189 143 G CA 1.038 46.020 45.100 -0.197 0.000 0.789 143 G HN 0.397 nan 8.290 nan 0.000 0.533 144 I N 0.627 121.269 120.570 0.120 0.000 2.113 144 I HA -0.223 3.953 4.170 0.010 0.000 0.242 144 I C 2.671 178.575 176.117 -0.355 0.000 1.064 144 I CA 1.321 62.514 61.300 -0.178 0.000 1.320 144 I CB -0.091 37.629 38.000 -0.468 0.000 1.028 144 I HN 0.036 nan 8.210 nan 0.000 0.406 145 K N 0.643 120.723 120.400 -0.534 0.000 2.283 145 K HA -0.025 4.301 4.320 0.010 0.000 0.202 145 K C 2.010 178.466 176.600 -0.239 0.000 1.048 145 K CA 1.249 57.263 56.287 -0.455 0.000 0.948 145 K CB -0.310 31.885 32.500 -0.507 0.000 0.742 145 K HN 0.371 nan 8.250 nan 0.000 0.458 146 A N 0.542 123.264 122.820 -0.163 0.000 1.935 146 A HA -0.055 4.271 4.320 0.010 0.000 0.214 146 A C 2.272 179.813 177.584 -0.071 0.000 1.178 146 A CA 1.473 53.474 52.037 -0.060 0.000 0.640 146 A CB -0.600 18.396 19.000 -0.007 0.000 0.825 146 A HN 0.210 nan 8.150 nan 0.000 0.447 147 T N -0.288 114.209 114.554 -0.095 0.000 2.746 147 T HA -0.158 4.198 4.350 0.010 0.000 0.267 147 T C 1.835 176.367 174.700 -0.280 0.000 1.039 147 T CA 1.616 63.510 62.100 -0.343 0.000 1.142 147 T CB -0.214 68.606 68.868 -0.080 0.000 0.866 147 T HN 0.704 nan 8.240 nan 0.000 0.444 148 E N 0.735 120.826 120.200 -0.180 0.000 2.204 148 E HA -0.078 4.278 4.350 0.010 0.000 0.195 148 E C 1.950 178.507 176.600 -0.071 0.000 0.990 148 E CA 0.904 57.239 56.400 -0.108 0.000 0.821 148 E CB -0.116 29.493 29.700 -0.151 0.000 0.750 148 E HN 0.487 nan 8.360 nan 0.000 0.477 149 A N -0.216 122.543 122.820 -0.103 0.000 2.251 149 A HA 0.346 4.671 4.320 0.010 0.000 0.209 149 A C 1.818 179.369 177.584 -0.055 0.000 1.187 149 A CA 0.796 52.796 52.037 -0.062 0.000 0.823 149 A CB 0.104 19.069 19.000 -0.059 0.000 0.846 149 A HN 0.346 nan 8.150 nan 0.000 0.486 150 A N -1.008 121.752 122.820 -0.099 0.000 1.984 150 A HA 0.313 4.639 4.320 0.010 0.000 0.203 150 A C 1.928 179.572 177.584 0.101 0.000 1.292 150 A CA 0.956 52.974 52.037 -0.032 0.000 0.782 150 A CB -0.460 18.395 19.000 -0.241 0.000 0.924 150 A HN 0.195 nan 8.150 nan 0.000 0.475 151 V N 0.441 120.448 119.914 0.154 0.000 2.252 151 V HA -0.286 3.839 4.120 0.010 0.000 0.249 151 V C 2.846 178.984 176.094 0.074 0.000 1.056 151 V CA 2.558 65.004 62.300 0.244 0.000 1.022 151 V CB -0.957 31.034 31.823 0.280 0.000 0.641 151 V HN 0.683 nan 8.190 nan 0.000 0.445 152 S N 0.758 116.490 115.700 0.052 0.000 2.400 152 S HA -0.321 4.155 4.470 0.010 0.000 0.234 152 S C 1.929 176.516 174.600 -0.022 0.000 1.049 152 S CA 2.577 60.796 58.200 0.030 0.000 1.039 152 S CB -0.285 62.929 63.200 0.025 0.000 0.856 152 S HN 0.902 nan 8.310 nan 0.000 0.465 153 E N -0.416 119.741 120.200 -0.072 0.000 2.364 153 E HA 0.147 4.503 4.350 0.010 0.000 0.196 153 E C 1.870 178.350 176.600 -0.199 0.000 0.990 153 E CA 0.429 56.771 56.400 -0.097 0.000 0.886 153 E CB -0.361 29.300 29.700 -0.066 0.000 0.866 153 E HN 0.424 nan 8.360 nan 0.000 0.493 154 E N -0.026 119.939 120.200 -0.392 0.000 2.086 154 E HA -0.000 4.355 4.350 0.010 0.000 0.190 154 E C 0.408 176.612 176.600 -0.661 0.000 0.975 154 E CA 0.819 56.755 56.400 -0.774 0.000 0.813 154 E CB 0.052 28.771 29.700 -1.633 0.000 0.768 154 E HN 0.383 nan 8.360 nan 0.000 0.457 155 F N -0.757 119.118 119.950 -0.125 0.000 2.698 155 F HA 0.367 4.900 4.527 0.009 0.000 0.304 155 F C 1.446 177.209 175.800 -0.062 0.000 1.108 155 F CA 0.129 58.069 58.000 -0.101 0.000 1.263 155 F CB 0.715 39.656 39.000 -0.099 0.000 1.013 155 F HN 0.056 nan 8.300 nan 0.000 0.532 156 G N 0.673 109.508 108.800 0.059 0.000 2.220 156 G HA2 -0.330 3.636 3.960 0.010 0.000 0.269 156 G HA3 -0.330 3.636 3.960 0.010 0.000 0.269 156 G C 0.454 175.378 174.900 0.040 0.000 0.977 156 G CA 0.125 45.247 45.100 0.036 0.000 0.634 156 G HN 0.310 nan 8.290 nan 0.000 0.539 157 L N 1.088 122.352 121.223 0.068 0.000 2.456 157 L HA 0.486 4.832 4.340 0.010 0.000 0.272 157 L C 1.140 178.038 176.870 0.046 0.000 1.189 157 L CA 0.116 54.984 54.840 0.046 0.000 0.846 157 L CB 0.930 43.025 42.059 0.061 0.000 1.111 157 L HN 0.380 nan 8.230 nan 0.000 0.475 158 A N 5.477 128.319 122.820 0.036 0.000 2.309 158 A HA 0.626 4.952 4.320 0.010 0.000 0.298 158 A C -2.187 175.485 177.584 0.146 0.000 1.165 158 A CA -1.483 50.593 52.037 0.065 0.000 0.821 158 A CB 0.192 19.222 19.000 0.049 0.000 1.102 158 A HN 0.466 nan 8.150 nan 0.000 0.500 159 P HA 0.220 nan 4.420 nan 0.000 0.271 159 P C 0.015 177.528 177.300 0.355 0.000 1.228 159 P CA 0.538 63.769 63.100 0.218 0.000 0.797 159 P CB 0.076 31.824 31.700 0.080 0.000 0.914 160 F N -3.593 116.366 119.950 0.016 0.000 2.796 160 F HA 0.248 4.780 4.527 0.009 0.000 0.427 160 F C -0.593 175.249 175.800 0.071 0.000 0.906 160 F CA -0.314 57.709 58.000 0.039 0.000 0.870 160 F CB -0.668 38.350 39.000 0.030 0.000 1.345 160 F HN -0.037 nan 8.300 nan 0.000 0.553 161 L N 5.110 125.829 121.223 -0.839 0.000 2.453 161 L HA 0.336 4.682 4.340 0.010 0.000 0.272 161 L C -1.835 174.984 176.870 -0.086 0.000 1.182 161 L CA -1.621 52.911 54.840 -0.512 0.000 0.858 161 L CB 0.472 42.236 42.059 -0.492 0.000 1.120 161 L HN -0.143 nan 8.230 nan 0.000 0.474 162 P HA -0.040 nan 4.420 nan 0.000 0.258 162 P C -0.705 176.745 177.300 0.250 0.000 1.187 162 P CA -0.188 62.967 63.100 0.092 0.000 0.767 162 P CB 0.138 31.827 31.700 -0.019 0.000 0.770 163 D N 2.006 122.509 120.400 0.171 0.000 2.841 163 D HA 0.022 4.668 4.640 0.010 0.000 0.244 163 D C 0.230 176.700 176.300 0.283 0.000 1.228 163 D CA 0.124 54.252 54.000 0.213 0.000 0.872 163 D CB -0.052 40.803 40.800 0.092 0.000 1.082 163 D HN 0.299 nan 8.370 nan 0.000 0.457 164 Q N 0.145 120.134 119.800 0.315 0.000 2.825 164 Q HA 0.176 4.522 4.340 0.010 0.000 0.219 164 Q C -1.929 173.838 176.000 -0.389 0.000 0.942 164 Q CA -0.445 55.410 55.803 0.086 0.000 1.147 164 Q CB 1.532 30.328 28.738 0.097 0.000 1.723 164 Q HN 0.433 nan 8.270 nan 0.000 0.541 165 I N 3.289 123.480 120.570 -0.631 0.000 2.392 165 I HA 0.444 4.620 4.170 0.010 0.000 0.295 165 I C -0.877 174.938 176.117 -0.504 0.000 0.985 165 I CA -0.508 60.212 61.300 -0.967 0.000 1.221 165 I CB 0.899 38.049 38.000 -1.416 0.000 1.366 165 I HN 0.741 nan 8.210 nan 0.000 0.467 166 H N 6.075 124.948 119.070 -0.329 0.000 2.533 166 H HA 0.428 4.989 4.556 0.009 0.000 0.343 166 H C -1.412 173.809 175.328 -0.177 0.000 1.160 166 H CA -0.693 55.303 56.048 -0.088 0.000 1.218 166 H CB 1.648 31.401 29.762 -0.015 0.000 1.566 166 H HN 0.395 nan 8.280 nan 0.000 0.522 167 F N 1.568 121.666 119.950 0.247 0.000 2.375 167 F HA 0.356 4.888 4.527 0.009 0.000 0.361 167 F C -0.598 175.320 175.800 0.196 0.000 1.117 167 F CA -0.719 57.443 58.000 0.271 0.000 1.037 167 F CB 1.172 40.376 39.000 0.340 0.000 1.192 167 F HN 0.150 nan 8.300 nan 0.000 0.452 168 V N 3.251 123.324 119.914 0.266 0.000 2.531 168 V HA 0.246 4.371 4.120 0.010 0.000 0.301 168 V C -0.039 176.131 176.094 0.127 0.000 1.034 168 V CA -0.911 61.493 62.300 0.172 0.000 0.865 168 V CB 1.434 33.320 31.823 0.104 0.000 0.995 168 V HN 0.649 nan 8.190 nan 0.000 0.424 169 H N 3.018 122.132 119.070 0.072 0.000 2.790 169 H HA 0.062 4.622 4.556 0.007 0.000 0.358 169 H C 1.511 176.791 175.328 -0.080 0.000 1.103 169 H CA 0.853 56.910 56.048 0.015 0.000 1.426 169 H CB 1.788 31.565 29.762 0.026 0.000 1.424 169 H HN 0.842 nan 8.280 nan 0.000 0.599 170 S N 2.868 118.305 115.700 -0.438 0.000 2.399 170 S HA -0.244 4.232 4.470 0.010 0.000 0.231 170 S C 1.842 176.434 174.600 -0.013 0.000 1.022 170 S CA 1.431 59.471 58.200 -0.266 0.000 0.983 170 S CB -0.032 62.932 63.200 -0.394 0.000 0.803 170 S HN 0.711 nan 8.310 nan 0.000 0.480 171 Q N 2.119 122.016 119.800 0.161 0.000 2.137 171 Q HA -0.026 4.319 4.340 0.010 0.000 0.198 171 Q C 2.032 177.970 176.000 -0.103 0.000 0.960 171 Q CA 1.823 57.612 55.803 -0.024 0.000 0.847 171 Q CB -0.478 28.071 28.738 -0.315 0.000 0.915 171 Q HN 0.850 nan 8.270 nan 0.000 0.448 172 E N -0.304 119.844 120.200 -0.086 0.000 2.435 172 E HA -0.099 4.256 4.350 0.010 0.000 0.195 172 E C 1.711 178.293 176.600 -0.030 0.000 1.029 172 E CA 0.116 56.491 56.400 -0.041 0.000 0.865 172 E CB -0.096 29.619 29.700 0.025 0.000 0.833 172 E HN 0.496 nan 8.360 nan 0.000 0.510 173 L N 0.609 121.833 121.223 0.001 0.000 2.017 173 L HA -0.166 4.180 4.340 0.010 0.000 0.208 173 L C 2.656 179.527 176.870 0.002 0.000 1.073 173 L CA 0.989 55.849 54.840 0.032 0.000 0.745 173 L CB -0.316 41.801 42.059 0.096 0.000 0.894 173 L HN 0.280 nan 8.230 nan 0.000 0.432 174 L N -0.680 120.561 121.223 0.030 0.000 2.127 174 L HA -0.207 4.139 4.340 0.010 0.000 0.211 174 L C 2.493 179.351 176.870 -0.020 0.000 1.089 174 L CA 1.793 56.656 54.840 0.037 0.000 0.757 174 L CB -0.417 41.669 42.059 0.045 0.000 0.899 174 L HN 0.122 nan 8.230 nan 0.000 0.434 175 S N -0.480 115.187 115.700 -0.055 0.000 2.355 175 S HA -0.117 4.359 4.470 0.010 0.000 0.222 175 S C 1.974 176.481 174.600 -0.155 0.000 1.031 175 S CA 1.300 59.454 58.200 -0.077 0.000 0.993 175 S CB -0.261 62.902 63.200 -0.061 0.000 0.859 175 S HN 0.493 nan 8.310 nan 0.000 0.453 176 R N 0.022 120.352 120.500 -0.283 0.000 2.057 176 R HA -0.003 4.343 4.340 0.010 0.000 0.229 176 R C 0.036 175.878 176.300 -0.763 0.000 1.136 176 R CA 0.968 56.736 56.100 -0.554 0.000 0.952 176 R CB -0.245 29.599 30.300 -0.760 0.000 0.848 176 R HN 0.408 nan 8.270 nan 0.000 0.430 177 Y N 1.006 121.319 120.300 0.021 0.000 2.958 177 Y HA 0.274 4.829 4.550 0.008 0.000 0.336 177 Y C -1.799 174.116 175.900 0.024 0.000 1.160 177 Y CA -3.059 55.054 58.100 0.021 0.000 1.292 177 Y CB 0.711 39.186 38.460 0.025 0.000 1.306 177 Y HN 0.075 nan 8.280 nan 0.000 0.547 178 P HA -0.039 nan 4.420 nan 0.000 0.245 178 P C 0.428 177.757 177.300 0.048 0.000 1.206 178 P CA 1.025 64.138 63.100 0.022 0.000 0.781 178 P CB 0.583 32.278 31.700 -0.009 0.000 0.994 179 D N -1.490 118.948 120.400 0.065 0.000 2.449 179 D HA 0.060 4.706 4.640 0.010 0.000 0.210 179 D C 0.462 176.798 176.300 0.061 0.000 1.094 179 D CA -0.069 53.964 54.000 0.055 0.000 0.846 179 D CB -0.174 40.654 40.800 0.047 0.000 1.003 179 D HN 0.050 nan 8.370 nan 0.000 0.504 180 L N 3.111 124.389 121.223 0.090 0.000 2.418 180 L HA 0.188 4.534 4.340 0.010 0.000 0.265 180 L C 0.816 177.717 176.870 0.051 0.000 1.143 180 L CA -0.448 54.438 54.840 0.077 0.000 0.809 180 L CB 0.851 42.979 42.059 0.115 0.000 1.124 180 L HN 0.019 nan 8.230 nan 0.000 0.456 181 D N 1.225 121.632 120.400 0.012 0.000 2.377 181 D HA 0.114 4.760 4.640 0.010 0.000 0.245 181 D C 0.872 177.151 176.300 -0.034 0.000 1.196 181 D CA 0.062 54.044 54.000 -0.031 0.000 0.962 181 D CB 0.985 41.746 40.800 -0.065 0.000 1.127 181 D HN 0.546 nan 8.370 nan 0.000 0.471 182 A N 1.129 123.884 122.820 -0.109 0.000 1.917 182 A HA -0.245 4.080 4.320 0.010 0.000 0.219 182 A C 2.027 179.558 177.584 -0.089 0.000 1.182 182 A CA 1.449 53.376 52.037 -0.183 0.000 0.633 182 A CB -0.459 18.224 19.000 -0.530 0.000 0.819 182 A HN 0.504 nan 8.150 nan 0.000 0.448 183 K N -0.665 119.682 120.400 -0.088 0.000 2.097 183 K HA -0.089 4.237 4.320 0.010 0.000 0.205 183 K C 2.152 178.752 176.600 0.000 0.000 1.050 183 K CA 1.245 57.511 56.287 -0.035 0.000 0.938 183 K CB -1.105 31.368 32.500 -0.045 0.000 0.718 183 K HN 0.481 nan 8.250 nan 0.000 0.442 184 G N 1.646 110.443 108.800 -0.006 0.000 2.421 184 G HA2 -0.272 3.694 3.960 0.010 0.000 0.216 184 G HA3 -0.272 3.694 3.960 0.010 0.000 0.216 184 G C 1.660 176.543 174.900 -0.028 0.000 1.171 184 G CA 0.544 45.642 45.100 -0.005 0.000 0.775 184 G HN 0.290 nan 8.290 nan 0.000 0.543 185 R N 0.270 120.792 120.500 0.038 0.000 2.120 185 R HA 0.005 4.350 4.340 0.010 0.000 0.234 185 R C 2.463 178.789 176.300 0.043 0.000 1.123 185 R CA 1.153 57.312 56.100 0.097 0.000 0.975 185 R CB -0.253 30.218 30.300 0.286 0.000 0.866 185 R HN 0.457 nan 8.270 nan 0.000 0.446 186 E N 0.637 120.890 120.200 0.089 0.000 2.051 186 E HA -0.236 4.120 4.350 0.010 0.000 0.192 186 E C 2.145 178.791 176.600 0.078 0.000 0.991 186 E CA 1.469 57.925 56.400 0.094 0.000 0.799 186 E CB -0.011 29.755 29.700 0.109 0.000 0.748 186 E HN 0.328 nan 8.360 nan 0.000 0.449 187 R N 0.531 121.079 120.500 0.079 0.000 2.119 187 R HA 0.063 4.408 4.340 0.010 0.000 0.222 187 R C 2.194 178.518 176.300 0.041 0.000 1.088 187 R CA 1.092 57.325 56.100 0.221 0.000 0.984 187 R CB -0.206 30.250 30.300 0.260 0.000 0.884 187 R HN 0.052 nan 8.270 nan 0.000 0.447 188 A N 1.687 124.371 122.820 -0.225 0.000 1.877 188 A HA -0.146 4.180 4.320 0.010 0.000 0.216 188 A C 2.140 179.461 177.584 -0.439 0.000 1.186 188 A CA 1.469 53.187 52.037 -0.532 0.000 0.620 188 A CB -0.510 17.759 19.000 -1.219 0.000 0.822 188 A HN 0.434 nan 8.150 nan 0.000 0.443 189 I N -0.586 119.809 120.570 -0.291 0.000 2.353 189 I HA -0.080 4.096 4.170 0.010 0.000 0.248 189 I C 2.456 178.583 176.117 0.015 0.000 1.119 189 I CA 1.434 62.727 61.300 -0.013 0.000 1.417 189 I CB -0.161 37.917 38.000 0.130 0.000 1.078 189 I HN 0.253 nan 8.210 nan 0.000 0.421 190 A N -0.125 122.738 122.820 0.071 0.000 1.968 190 A HA -0.187 4.139 4.320 0.010 0.000 0.217 190 A C 2.373 180.010 177.584 0.088 0.000 1.169 190 A CA 1.556 53.715 52.037 0.203 0.000 0.638 190 A CB -0.547 18.714 19.000 0.434 0.000 0.812 190 A HN 0.437 nan 8.150 nan 0.000 0.446 191 K N -0.669 119.568 120.400 -0.271 0.000 2.296 191 K HA -0.093 4.233 4.320 0.010 0.000 0.200 191 K C 0.818 177.152 176.600 -0.444 0.000 1.048 191 K CA 1.185 56.938 56.287 -0.890 0.000 0.966 191 K CB 0.026 31.856 32.500 -1.116 0.000 0.754 191 K HN 0.342 nan 8.250 nan 0.000 0.466 192 D N 0.269 120.541 120.400 -0.213 0.000 2.144 192 D HA -0.029 4.616 4.640 0.010 0.000 0.207 192 D C 1.599 177.887 176.300 -0.019 0.000 0.970 192 D CA 1.058 55.004 54.000 -0.090 0.000 0.853 192 D CB 0.199 41.002 40.800 0.005 0.000 1.007 192 D HN 0.167 nan 8.370 nan 0.000 0.469 193 L N -1.066 120.177 121.223 0.033 0.000 2.556 193 L HA 0.292 4.638 4.340 0.010 0.000 0.226 193 L C 1.801 178.690 176.870 0.031 0.000 1.089 193 L CA 0.479 55.399 54.840 0.134 0.000 0.864 193 L CB 0.382 42.609 42.059 0.280 0.000 1.067 193 L HN 0.186 nan 8.230 nan 0.000 0.477 194 G N 0.739 109.540 108.800 0.003 0.000 2.812 194 G HA2 -0.300 3.666 3.960 0.010 0.000 0.219 194 G HA3 -0.300 3.666 3.960 0.010 0.000 0.219 194 G C 0.347 175.233 174.900 -0.023 0.000 1.275 194 G CA 0.035 45.145 45.100 0.018 0.000 0.769 194 G HN 0.555 nan 8.290 nan 0.000 0.527 195 A N -0.004 122.687 122.820 -0.214 0.000 2.499 195 A HA 0.841 5.167 4.320 0.010 0.000 0.280 195 A C -0.052 177.267 177.584 -0.443 0.000 1.135 195 A CA 0.410 52.215 52.037 -0.386 0.000 0.744 195 A CB 1.311 19.841 19.000 -0.784 0.000 1.213 195 A HN 2.038 nan 8.150 nan 0.000 0.434 196 V N -0.388 119.378 119.914 -0.245 0.000 3.193 196 V HA 0.915 5.040 4.120 0.010 0.000 0.320 196 V C -0.598 175.382 176.094 -0.188 0.000 1.112 196 V CA -1.066 61.120 62.300 -0.190 0.000 1.026 196 V CB 1.817 33.608 31.823 -0.053 0.000 1.128 196 V HN 0.990 nan 8.190 nan 0.000 0.452 197 F N 2.402 122.149 119.950 -0.339 0.000 2.676 197 F HA 0.630 5.163 4.527 0.011 0.000 0.371 197 F C -0.726 175.014 175.800 -0.101 0.000 1.141 197 F CA -0.854 56.980 58.000 -0.278 0.000 1.133 197 F CB 1.208 39.889 39.000 -0.530 0.000 1.376 197 F HN 0.621 nan 8.300 nan 0.000 0.491 198 L N 6.042 126.963 121.223 -0.503 0.000 2.418 198 L HA 0.405 4.750 4.340 0.010 0.000 0.274 198 L C -0.669 175.888 176.870 -0.522 0.000 1.135 198 L CA 0.276 54.870 54.840 -0.410 0.000 0.870 198 L CB 0.665 42.485 42.059 -0.399 0.000 1.154 198 L HN 0.369 nan 8.230 nan 0.000 0.462 199 V N 3.977 123.702 119.914 -0.315 0.000 2.732 199 V HA 0.690 4.815 4.120 0.010 0.000 0.310 199 V C 0.794 176.629 176.094 -0.431 0.000 1.053 199 V CA -0.073 62.112 62.300 -0.192 0.000 0.957 199 V CB 1.303 33.194 31.823 0.114 0.000 1.018 199 V HN 0.920 nan 8.190 nan 0.000 0.452 200 G N 3.452 112.147 108.800 -0.175 0.000 2.291 200 G HA2 -0.158 3.807 3.960 0.010 0.000 0.271 200 G HA3 -0.158 3.807 3.960 0.010 0.000 0.271 200 G C -0.313 174.530 174.900 -0.096 0.000 1.099 200 G CA -0.349 44.688 45.100 -0.104 0.000 0.919 200 G HN 0.464 nan 8.290 nan 0.000 0.496 201 I N 0.162 120.684 120.570 -0.080 0.000 2.325 201 I HA 0.550 4.726 4.170 0.010 0.000 0.291 201 I C 1.429 177.390 176.117 -0.261 0.000 1.019 201 I CA 1.016 62.246 61.300 -0.117 0.000 1.302 201 I CB 0.245 38.186 38.000 -0.098 0.000 1.401 201 I HN 0.968 nan 8.210 nan 0.000 0.485 202 G N 4.903 113.454 108.800 -0.416 0.000 2.796 202 G HA2 -0.151 3.815 3.960 0.010 0.000 0.198 202 G HA3 -0.151 3.815 3.960 0.010 0.000 0.198 202 G C 0.582 174.834 174.900 -1.081 0.000 1.062 202 G CA -0.299 44.179 45.100 -1.037 0.000 0.752 202 G HN 0.894 nan 8.290 nan 0.000 0.487 203 G N 0.674 109.226 108.800 -0.415 0.000 2.527 203 G HA2 0.469 4.435 3.960 0.010 0.000 0.248 203 G HA3 0.469 4.435 3.960 0.010 0.000 0.248 203 G C -0.138 174.764 174.900 0.002 0.000 1.231 203 G CA 0.087 45.218 45.100 0.051 0.000 0.838 203 G HN 0.444 nan 8.290 nan 0.000 0.570 204 K N 0.520 120.957 120.400 0.062 0.000 2.312 204 K HA 0.253 4.579 4.320 0.010 0.000 0.287 204 K C 0.008 176.649 176.600 0.068 0.000 1.062 204 K CA -0.566 55.745 56.287 0.039 0.000 0.934 204 K CB 0.653 33.173 32.500 0.033 0.000 1.027 204 K HN 0.103 nan 8.250 nan 0.000 0.478 205 L N 1.905 123.164 121.223 0.060 0.000 2.475 205 L HA 0.067 4.412 4.340 0.010 0.000 0.253 205 L C 1.676 178.567 176.870 0.036 0.000 1.198 205 L CA 0.536 55.415 54.840 0.065 0.000 0.814 205 L CB 1.048 43.155 42.059 0.079 0.000 1.134 205 L HN 0.813 nan 8.230 nan 0.000 0.478 206 S N -1.197 114.522 115.700 0.032 0.000 2.488 206 S HA -0.132 4.343 4.470 0.010 0.000 0.246 206 S C 0.502 175.099 174.600 -0.005 0.000 0.992 206 S CA 0.888 59.099 58.200 0.019 0.000 0.963 206 S CB -0.943 62.269 63.200 0.020 0.000 0.754 206 S HN 0.765 nan 8.310 nan 0.000 0.519 207 D N 1.087 121.475 120.400 -0.019 0.000 2.446 207 D HA 0.452 5.097 4.640 0.010 0.000 0.288 207 D C 1.226 177.423 176.300 -0.172 0.000 1.195 207 D CA -0.026 53.924 54.000 -0.083 0.000 1.095 207 D CB -0.679 40.084 40.800 -0.061 0.000 1.153 207 D HN 0.124 nan 8.370 nan 0.000 0.568 208 G N -1.999 106.553 108.800 -0.414 0.000 3.448 208 G HA2 0.102 4.068 3.960 0.010 0.000 0.261 208 G HA3 0.102 4.068 3.960 0.010 0.000 0.261 208 G C -0.302 174.304 174.900 -0.490 0.000 1.173 208 G CA -0.158 44.680 45.100 -0.436 0.000 0.835 208 G HN 0.308 nan 8.290 nan 0.000 0.534 209 H N 0.381 119.441 119.070 -0.017 0.000 2.609 209 H HA 0.389 4.948 4.556 0.005 0.000 0.344 209 H C -0.166 175.137 175.328 -0.042 0.000 1.040 209 H CA -0.973 55.052 56.048 -0.039 0.000 1.216 209 H CB 1.508 31.242 29.762 -0.047 0.000 1.529 209 H HN 0.125 nan 8.280 nan 0.000 0.519 210 R N 0.331 120.861 120.500 0.049 0.000 2.734 210 R HA -0.000 4.345 4.340 0.010 0.000 0.266 210 R C 1.256 177.550 176.300 -0.011 0.000 1.044 210 R CA -0.147 55.937 56.100 -0.027 0.000 1.128 210 R CB 0.296 30.511 30.300 -0.142 0.000 1.010 210 R HN 0.704 nan 8.270 nan 0.000 0.461 211 H N -0.105 118.922 119.070 -0.072 0.000 2.267 211 H HA -0.118 4.443 4.556 0.007 0.000 0.297 211 H C -0.108 175.167 175.328 -0.088 0.000 1.080 211 H CA 2.240 58.248 56.048 -0.067 0.000 1.278 211 H CB 0.196 29.906 29.762 -0.087 0.000 1.365 211 H HN 0.695 nan 8.280 nan 0.000 0.489 212 D N -1.323 119.017 120.400 -0.100 0.000 2.756 212 D HA 0.233 4.879 4.640 0.010 0.000 0.226 212 D C -0.985 175.227 176.300 -0.148 0.000 1.186 212 D CA -0.542 53.372 54.000 -0.143 0.000 0.845 212 D CB 1.682 42.438 40.800 -0.074 0.000 1.610 212 D HN 0.109 nan 8.370 nan 0.000 0.465 213 V N 2.432 122.252 119.914 -0.156 0.000 3.061 213 V HA 0.204 4.330 4.120 0.010 0.000 0.306 213 V C 0.702 176.669 176.094 -0.213 0.000 1.118 213 V CA 0.607 62.797 62.300 -0.184 0.000 1.231 213 V CB 0.609 32.355 31.823 -0.129 0.000 0.956 213 V HN 0.593 nan 8.190 nan 0.000 0.499 214 R N 1.401 121.725 120.500 -0.293 0.000 2.710 214 R HA 0.670 5.016 4.340 0.010 0.000 0.270 214 R C -0.958 175.265 176.300 -0.128 0.000 1.021 214 R CA -0.397 55.550 56.100 -0.255 0.000 0.889 214 R CB 1.737 31.774 30.300 -0.438 0.000 1.243 214 R HN 0.853 nan 8.270 nan 0.000 0.464 215 A N 3.004 125.783 122.820 -0.067 0.000 2.366 215 A HA 0.363 4.688 4.320 0.010 0.000 0.272 215 A C -1.864 175.765 177.584 0.076 0.000 1.135 215 A CA -1.377 50.647 52.037 -0.023 0.000 0.804 215 A CB 0.457 19.423 19.000 -0.057 0.000 1.064 215 A HN 0.630 nan 8.150 nan 0.000 0.499 216 P HA -0.096 nan 4.420 nan 0.000 0.226 216 P C 0.014 177.334 177.300 0.033 0.000 1.153 216 P CA 1.244 64.477 63.100 0.221 0.000 0.777 216 P CB 0.159 31.977 31.700 0.197 0.000 0.794 217 D N -1.759 118.666 120.400 0.042 0.000 2.462 217 D HA -0.006 4.640 4.640 0.010 0.000 0.221 217 D C 0.844 177.264 176.300 0.199 0.000 1.173 217 D CA -0.551 53.550 54.000 0.168 0.000 0.831 217 D CB -0.741 40.273 40.800 0.357 0.000 1.001 217 D HN 0.321 nan 8.370 nan 0.000 0.499 218 Y N -2.611 117.733 120.300 0.074 0.000 2.617 218 Y HA 0.430 4.986 4.550 0.010 0.000 0.280 218 Y C -0.594 175.354 175.900 0.081 0.000 1.005 218 Y CA -0.883 57.254 58.100 0.062 0.000 1.194 218 Y CB 0.318 38.751 38.460 -0.045 0.000 1.405 218 Y HN -0.256 nan 8.280 nan 0.000 0.580 219 D N 1.630 121.962 120.400 -0.114 0.000 2.362 219 D HA 0.200 4.845 4.640 0.010 0.000 0.247 219 D C -1.572 174.665 176.300 -0.105 0.000 1.050 219 D CA -0.336 53.674 54.000 0.016 0.000 0.839 219 D CB 1.478 42.335 40.800 0.095 0.000 1.283 219 D HN 0.192 nan 8.370 nan 0.000 0.477 220 D N 3.424 123.802 120.400 -0.036 0.000 2.428 220 D HA 0.084 4.730 4.640 0.010 0.000 0.221 220 D C -0.122 176.187 176.300 0.015 0.000 1.123 220 D CA -0.541 53.372 54.000 -0.144 0.000 0.869 220 D CB 0.397 41.178 40.800 -0.030 0.000 1.032 220 D HN 0.561 nan 8.370 nan 0.000 0.506 221 W N 3.642 124.987 121.300 0.075 0.000 2.693 221 W HA 0.209 4.875 4.660 0.011 0.000 0.415 221 W C -0.126 176.464 176.519 0.118 0.000 0.932 221 W CA -0.623 56.776 57.345 0.089 0.000 2.200 221 W CB -0.894 28.595 29.460 0.049 0.000 1.188 221 W HN 0.280 nan 8.180 nan 0.000 0.665 222 S N -0.847 114.923 115.700 0.117 0.000 2.679 222 S HA 0.072 4.547 4.470 0.010 0.000 0.258 222 S C 0.454 175.117 174.600 0.106 0.000 1.068 222 S CA 0.028 58.313 58.200 0.142 0.000 1.115 222 S CB 0.194 63.414 63.200 0.032 0.000 1.078 222 S HN -0.040 nan 8.310 nan 0.000 0.603 223 T N 5.520 120.121 114.554 0.079 0.000 2.761 223 T HA 0.396 4.752 4.350 0.010 0.000 0.296 223 T C -2.806 171.959 174.700 0.107 0.000 0.934 223 T CA -0.950 61.191 62.100 0.069 0.000 1.091 223 T CB 0.818 69.718 68.868 0.054 0.000 0.896 223 T HN 0.088 nan 8.240 nan 0.000 0.515 224 P HA 0.152 nan 4.420 nan 0.000 0.268 224 P C -0.357 176.984 177.300 0.068 0.000 1.204 224 P CA -0.217 62.922 63.100 0.066 0.000 0.768 224 P CB 0.494 32.204 31.700 0.016 0.000 0.842 225 S N 1.327 117.069 115.700 0.070 0.000 2.747 225 S HA 0.243 4.719 4.470 0.010 0.000 0.300 225 S C 0.965 175.546 174.600 -0.032 0.000 1.121 225 S CA -0.747 57.500 58.200 0.077 0.000 0.995 225 S CB 0.887 64.172 63.200 0.142 0.000 1.113 225 S HN 0.510 nan 8.310 nan 0.000 0.547 226 E N -0.198 119.983 120.200 -0.032 0.000 2.533 226 E HA -0.057 4.299 4.350 0.010 0.000 0.201 226 E C 0.762 177.222 176.600 -0.234 0.000 1.097 226 E CA 0.176 56.520 56.400 -0.093 0.000 0.887 226 E CB -0.397 29.299 29.700 -0.007 0.000 0.855 226 E HN 0.409 nan 8.360 nan 0.000 0.540 227 L N 0.017 121.043 121.223 -0.328 0.000 2.307 227 L HA 0.192 4.538 4.340 0.010 0.000 0.211 227 L C 1.653 178.387 176.870 -0.227 0.000 1.099 227 L CA 1.699 56.343 54.840 -0.326 0.000 0.816 227 L CB -0.038 41.831 42.059 -0.315 0.000 0.952 227 L HN 0.413 nan 8.230 nan 0.000 0.455 228 G N -2.708 105.933 108.800 -0.265 0.000 3.131 228 G HA2 -0.186 3.780 3.960 0.010 0.000 0.198 228 G HA3 -0.186 3.780 3.960 0.010 0.000 0.198 228 G C 0.116 174.685 174.900 -0.552 0.000 1.435 228 G CA 0.022 44.836 45.100 -0.478 0.000 1.016 228 G HN 0.434 nan 8.290 nan 0.000 0.499 229 H N 0.852 119.737 119.070 -0.308 0.000 2.748 229 H HA 0.829 5.391 4.556 0.010 0.000 0.315 229 H C 0.738 176.021 175.328 -0.076 0.000 1.429 229 H CA -0.083 55.778 56.048 -0.312 0.000 1.444 229 H CB 0.797 30.140 29.762 -0.699 0.000 1.827 229 H HN 0.674 nan 8.280 nan 0.000 0.754 230 A N 0.031 122.985 122.820 0.223 0.000 2.407 230 A HA 0.550 4.876 4.320 0.010 0.000 0.248 230 A C 0.560 178.388 177.584 0.406 0.000 1.082 230 A CA 0.430 52.629 52.037 0.270 0.000 0.785 230 A CB -0.728 18.422 19.000 0.249 0.000 1.020 230 A HN 1.233 nan 8.150 nan 0.000 0.489 231 G N -0.432 108.559 108.800 0.317 0.000 3.014 231 G HA2 0.321 4.287 3.960 0.010 0.000 0.683 231 G HA3 0.321 4.287 3.960 0.010 0.000 0.683 231 G C -1.126 173.962 174.900 0.315 0.000 1.271 231 G CA -0.803 44.495 45.100 0.331 0.000 0.843 231 G HN 1.002 nan 8.290 nan 0.000 0.612 232 L N 3.181 124.566 121.223 0.271 0.000 2.784 232 L HA 0.466 4.812 4.340 0.010 0.000 0.241 232 L C 0.607 177.647 176.870 0.283 0.000 1.352 232 L CA -0.529 54.479 54.840 0.280 0.000 0.911 232 L CB -0.755 41.423 42.059 0.198 0.000 1.227 232 L HN 0.965 nan 8.230 nan 0.000 0.501 233 N N -1.302 117.602 118.700 0.339 0.000 3.339 233 N HA 0.767 5.513 4.740 0.010 0.000 0.275 233 N C -0.368 175.331 175.510 0.314 0.000 1.514 233 N CA -0.434 52.819 53.050 0.338 0.000 0.879 233 N CB 1.891 40.546 38.487 0.281 0.000 1.557 233 N HN 0.073 nan 8.380 nan 0.000 0.524 234 G N -0.497 108.415 108.800 0.188 0.000 2.343 234 G HA2 0.212 4.177 3.960 0.010 0.000 0.289 234 G HA3 0.212 4.177 3.960 0.010 0.000 0.289 234 G C -2.505 172.213 174.900 -0.303 0.000 1.295 234 G CA -0.676 44.291 45.100 -0.221 0.000 0.869 234 G HN 0.669 nan 8.290 nan 0.000 0.522 235 D N 0.147 120.206 120.400 -0.567 0.000 2.342 235 D HA 0.507 5.153 4.640 0.010 0.000 0.243 235 D C 0.265 176.364 176.300 -0.334 0.000 1.019 235 D CA -0.391 53.447 54.000 -0.270 0.000 0.864 235 D CB 1.982 42.696 40.800 -0.142 0.000 1.315 235 D HN 0.383 nan 8.370 nan 0.000 0.468 236 I N 1.844 122.453 120.570 0.066 0.000 2.416 236 I HA 0.202 4.378 4.170 0.010 0.000 0.288 236 I C 0.052 176.215 176.117 0.076 0.000 1.051 236 I CA -0.116 61.275 61.300 0.153 0.000 1.375 236 I CB 0.181 38.357 38.000 0.294 0.000 1.407 236 I HN 0.134 nan 8.210 nan 0.000 0.516 237 L N 7.231 128.471 121.223 0.028 0.000 2.385 237 L HA 0.558 4.903 4.340 0.010 0.000 0.273 237 L C -0.159 176.759 176.870 0.080 0.000 0.990 237 L CA -0.739 54.139 54.840 0.064 0.000 0.821 237 L CB 2.183 44.255 42.059 0.021 0.000 1.279 237 L HN 0.436 nan 8.230 nan 0.000 0.412 238 V N -1.457 118.564 119.914 0.179 0.000 3.019 238 V HA 0.517 4.643 4.120 0.010 0.000 0.317 238 V C -0.739 175.508 176.094 0.255 0.000 1.094 238 V CA -0.868 61.536 62.300 0.174 0.000 1.000 238 V CB 2.245 34.172 31.823 0.174 0.000 1.060 238 V HN 0.832 nan 8.190 nan 0.000 0.443 239 W N 2.594 123.939 121.300 0.075 0.000 2.311 239 W HA 0.400 5.066 4.660 0.010 0.000 0.310 239 W C -0.321 176.288 176.519 0.149 0.000 1.274 239 W CA -0.158 57.247 57.345 0.100 0.000 1.215 239 W CB 1.118 30.617 29.460 0.066 0.000 1.227 239 W HN 0.878 nan 8.180 nan 0.000 0.523 240 N N 6.708 125.132 118.700 -0.461 0.000 2.439 240 N HA 0.159 4.905 4.740 0.010 0.000 0.249 240 N C -1.775 173.482 175.510 -0.422 0.000 1.003 240 N CA -1.412 51.464 53.050 -0.289 0.000 0.942 240 N CB 1.793 40.154 38.487 -0.211 0.000 1.115 240 N HN 0.101 nan 8.380 nan 0.000 0.505 241 P HA -0.163 nan 4.420 nan 0.000 0.216 241 P C 1.020 178.270 177.300 -0.084 0.000 1.150 241 P CA 0.790 63.903 63.100 0.022 0.000 0.837 241 P CB 0.381 32.127 31.700 0.078 0.000 0.786 242 V N -0.756 119.058 119.914 -0.167 0.000 2.407 242 V HA -0.116 4.010 4.120 0.010 0.000 0.245 242 V C 2.233 178.249 176.094 -0.130 0.000 1.041 242 V CA 1.268 63.480 62.300 -0.147 0.000 1.040 242 V CB -1.046 30.670 31.823 -0.178 0.000 0.671 242 V HN 0.066 nan 8.190 nan 0.000 0.455 243 L N 0.075 121.198 121.223 -0.165 0.000 2.478 243 L HA 0.066 4.412 4.340 0.010 0.000 0.223 243 L C 1.300 178.042 176.870 -0.214 0.000 1.140 243 L CA 1.121 55.864 54.840 -0.161 0.000 0.842 243 L CB -1.369 40.617 42.059 -0.121 0.000 0.953 243 L HN 0.541 nan 8.230 nan 0.000 0.452 244 E N 0.556 120.602 120.200 -0.257 0.000 2.494 244 E HA -0.255 4.101 4.350 0.010 0.000 0.249 244 E C -0.064 176.282 176.600 -0.423 0.000 1.184 244 E CA 0.822 57.114 56.400 -0.179 0.000 0.727 244 E CB -1.057 28.657 29.700 0.024 0.000 1.281 244 E HN 0.462 nan 8.360 nan 0.000 0.405 245 D N -1.827 117.995 120.400 -0.964 0.000 2.652 245 D HA 0.635 5.281 4.640 0.010 0.000 0.285 245 D C -0.326 175.234 176.300 -1.232 0.000 1.173 245 D CA 0.138 53.582 54.000 -0.927 0.000 0.981 245 D CB 1.259 41.858 40.800 -0.336 0.000 1.440 245 D HN 0.058 nan 8.370 nan 0.000 0.485 246 A N -0.042 122.511 122.820 -0.445 0.000 2.307 246 A HA 0.440 4.766 4.320 0.010 0.000 0.271 246 A C -0.606 176.967 177.584 -0.017 0.000 1.188 246 A CA 0.333 52.333 52.037 -0.061 0.000 0.810 246 A CB 0.011 19.070 19.000 0.099 0.000 1.123 246 A HN 0.433 nan 8.150 nan 0.000 0.509 247 F N -0.755 119.148 119.950 -0.079 0.000 3.287 247 F HA 0.242 4.774 4.527 0.009 0.000 0.379 247 F C -0.195 175.596 175.800 -0.016 0.000 1.268 247 F CA -0.356 57.601 58.000 -0.070 0.000 1.220 247 F CB 0.983 39.942 39.000 -0.068 0.000 1.687 247 F HN 0.681 nan 8.300 nan 0.000 0.648 248 E N 5.387 125.415 120.200 -0.286 0.000 2.376 248 E HA 0.129 4.485 4.350 0.010 0.000 0.266 248 E C -0.373 176.149 176.600 -0.130 0.000 1.009 248 E CA 0.395 56.705 56.400 -0.150 0.000 0.902 248 E CB 1.248 30.860 29.700 -0.147 0.000 0.972 248 E HN 0.969 nan 8.360 nan 0.000 0.439 249 L N 2.877 124.160 121.223 0.099 0.000 3.227 249 L HA 0.168 4.514 4.340 0.010 0.000 0.287 249 L C 0.028 177.031 176.870 0.222 0.000 1.161 249 L CA 0.074 55.051 54.840 0.228 0.000 1.048 249 L CB 0.678 42.958 42.059 0.367 0.000 1.541 249 L HN 0.410 nan 8.230 nan 0.000 0.590 250 S N -1.767 114.057 115.700 0.207 0.000 2.587 250 S HA 0.567 5.043 4.470 0.010 0.000 0.269 250 S C -1.377 173.359 174.600 0.226 0.000 1.154 250 S CA -0.348 58.008 58.200 0.259 0.000 0.824 250 S CB 1.994 65.406 63.200 0.354 0.000 1.118 250 S HN -0.121 nan 8.310 nan 0.000 0.462 251 S N 2.278 118.128 115.700 0.249 0.000 2.620 251 S HA 0.534 5.009 4.470 0.010 0.000 0.244 251 S C -0.656 174.095 174.600 0.251 0.000 1.192 251 S CA -0.661 57.668 58.200 0.214 0.000 1.148 251 S CB 0.333 63.633 63.200 0.167 0.000 1.106 251 S HN 0.665 nan 8.310 nan 0.000 0.474 252 M N 1.448 121.239 119.600 0.318 0.000 2.662 252 M HA 1.008 5.494 4.480 0.010 0.000 0.310 252 M C 0.017 176.498 176.300 0.302 0.000 1.204 252 M CA -0.897 54.583 55.300 0.301 0.000 0.891 252 M CB 1.994 34.854 32.600 0.432 0.000 1.732 252 M HN 0.484 nan 8.290 nan 0.000 0.467 253 G N 0.765 109.691 108.800 0.209 0.000 2.623 253 G HA2 0.600 4.566 3.960 0.010 0.000 0.290 253 G HA3 0.600 4.566 3.960 0.010 0.000 0.290 253 G C -1.612 173.370 174.900 0.138 0.000 1.437 253 G CA -1.068 44.160 45.100 0.213 0.000 0.798 253 G HN 0.802 nan 8.290 nan 0.000 0.488 254 I N 2.098 122.752 120.570 0.139 0.000 2.505 254 I HA 0.155 4.331 4.170 0.010 0.000 0.287 254 I C 0.401 176.569 176.117 0.085 0.000 1.104 254 I CA -0.662 60.695 61.300 0.096 0.000 1.387 254 I CB 0.552 38.608 38.000 0.094 0.000 1.404 254 I HN 0.164 nan 8.210 nan 0.000 0.528 255 R N 5.331 125.874 120.500 0.072 0.000 2.543 255 R HA 0.216 4.562 4.340 0.010 0.000 0.277 255 R C -0.121 176.219 176.300 0.068 0.000 1.074 255 R CA -0.699 55.457 56.100 0.092 0.000 1.076 255 R CB 0.292 30.661 30.300 0.115 0.000 0.993 255 R HN 0.354 nan 8.270 nan 0.000 0.459 256 V N 3.542 123.491 119.914 0.058 0.000 2.992 256 V HA -0.208 3.918 4.120 0.010 0.000 0.294 256 V C 0.660 176.769 176.094 0.025 0.000 1.254 256 V CA 1.177 63.485 62.300 0.013 0.000 1.359 256 V CB 0.146 31.975 31.823 0.011 0.000 0.914 256 V HN 0.957 nan 8.190 nan 0.000 0.519 257 D N 3.719 124.116 120.400 -0.004 0.000 2.650 257 D HA 0.536 5.182 4.640 0.010 0.000 0.255 257 D C 0.730 177.018 176.300 -0.019 0.000 1.135 257 D CA -0.003 53.989 54.000 -0.015 0.000 1.099 257 D CB 1.363 42.154 40.800 -0.015 0.000 1.273 257 D HN 0.506 nan 8.370 nan 0.000 0.628 258 A N -0.429 122.373 122.820 -0.031 0.000 2.024 258 A HA -0.165 4.161 4.320 0.010 0.000 0.220 258 A C 1.535 179.117 177.584 -0.004 0.000 1.164 258 A CA 1.725 53.746 52.037 -0.026 0.000 0.643 258 A CB -0.573 18.406 19.000 -0.035 0.000 0.806 258 A HN 0.582 nan 8.150 nan 0.000 0.451 259 D N -1.627 118.770 120.400 -0.005 0.000 2.323 259 D HA -0.018 4.628 4.640 0.010 0.000 0.218 259 D C 1.763 178.074 176.300 0.019 0.000 0.973 259 D CA 1.437 55.439 54.000 0.004 0.000 0.890 259 D CB -0.059 40.734 40.800 -0.012 0.000 1.011 259 D HN 0.375 nan 8.370 nan 0.000 0.499 260 T N 2.112 116.663 114.554 -0.004 0.000 2.867 260 T HA -0.042 4.313 4.350 0.010 0.000 0.268 260 T C 2.059 176.739 174.700 -0.034 0.000 1.057 260 T CA 0.227 62.316 62.100 -0.019 0.000 1.136 260 T CB -0.027 68.801 68.868 -0.067 0.000 0.874 260 T HN 0.092 nan 8.240 nan 0.000 0.466 261 L N 1.058 122.274 121.223 -0.011 0.000 1.955 261 L HA -0.156 4.189 4.340 0.010 0.000 0.213 261 L C 2.468 179.361 176.870 0.040 0.000 1.072 261 L CA 1.828 56.682 54.840 0.023 0.000 0.755 261 L CB -0.352 41.753 42.059 0.077 0.000 0.888 261 L HN 0.211 nan 8.230 nan 0.000 0.432 262 K N -1.397 119.036 120.400 0.056 0.000 2.281 262 K HA -0.272 4.054 4.320 0.010 0.000 0.203 262 K C 1.897 178.537 176.600 0.066 0.000 1.046 262 K CA 1.513 57.836 56.287 0.060 0.000 0.938 262 K CB -0.254 32.280 32.500 0.056 0.000 0.737 262 K HN 0.448 nan 8.250 nan 0.000 0.458 263 H N 1.170 120.222 119.070 -0.030 0.000 2.294 263 H HA 0.009 4.570 4.556 0.009 0.000 0.306 263 H C 1.983 177.282 175.328 -0.047 0.000 1.065 263 H CA 1.576 57.602 56.048 -0.038 0.000 1.343 263 H CB 0.119 29.846 29.762 -0.059 0.000 1.396 263 H HN 0.101 nan 8.280 nan 0.000 0.506 264 Q N -0.448 119.199 119.800 -0.256 0.000 2.084 264 Q HA -0.115 4.231 4.340 0.010 0.000 0.202 264 Q C 2.310 178.249 176.000 -0.102 0.000 0.978 264 Q CA 1.326 56.924 55.803 -0.342 0.000 0.844 264 Q CB -0.111 28.264 28.738 -0.605 0.000 0.898 264 Q HN 0.305 nan 8.270 nan 0.000 0.426 265 L N 0.513 121.711 121.223 -0.042 0.000 2.081 265 L HA -0.230 4.115 4.340 0.010 0.000 0.212 265 L C 2.199 179.072 176.870 0.005 0.000 1.080 265 L CA 1.954 56.811 54.840 0.027 0.000 0.754 265 L CB -0.738 41.356 42.059 0.059 0.000 0.893 265 L HN 0.181 nan 8.230 nan 0.000 0.433 266 A N -1.229 121.566 122.820 -0.041 0.000 1.930 266 A HA -0.123 4.203 4.320 0.010 0.000 0.217 266 A C 2.224 179.781 177.584 -0.045 0.000 1.175 266 A CA 1.547 53.559 52.037 -0.041 0.000 0.627 266 A CB -0.577 18.393 19.000 -0.050 0.000 0.815 266 A HN 0.426 nan 8.150 nan 0.000 0.443 267 L N -0.329 120.842 121.223 -0.085 0.000 2.023 267 L HA -0.123 4.223 4.340 0.010 0.000 0.205 267 L C 2.939 179.849 176.870 0.066 0.000 1.073 267 L CA 1.812 56.644 54.840 -0.013 0.000 0.745 267 L CB -1.094 40.970 42.059 0.010 0.000 0.900 267 L HN 0.589 nan 8.230 nan 0.000 0.435 268 T N -2.615 112.011 114.554 0.121 0.000 3.051 268 T HA 0.048 4.404 4.350 0.010 0.000 0.269 268 T C 1.367 176.100 174.700 0.056 0.000 1.127 268 T CA 0.588 62.750 62.100 0.103 0.000 1.107 268 T CB -0.202 68.755 68.868 0.149 0.000 0.898 268 T HN 0.555 nan 8.240 nan 0.000 0.517 269 G N 1.421 110.246 108.800 0.041 0.000 2.204 269 G HA2 -0.149 3.817 3.960 0.010 0.000 0.244 269 G HA3 -0.149 3.817 3.960 0.010 0.000 0.244 269 G C -0.213 174.701 174.900 0.024 0.000 1.062 269 G CA 0.039 45.154 45.100 0.025 0.000 0.798 269 G HN 0.572 nan 8.290 nan 0.000 0.496 270 D N 0.130 120.548 120.400 0.030 0.000 2.891 270 D HA 0.248 4.893 4.640 0.010 0.000 0.312 270 D C 1.062 177.369 176.300 0.012 0.000 1.354 270 D CA -0.227 53.788 54.000 0.025 0.000 0.838 270 D CB 0.428 41.255 40.800 0.045 0.000 1.117 270 D HN 0.530 nan 8.370 nan 0.000 0.473 271 E N 0.225 120.430 120.200 0.009 0.000 2.461 271 E HA -0.065 4.290 4.350 0.010 0.000 0.196 271 E C 0.971 177.564 176.600 -0.012 0.000 1.129 271 E CA 0.304 56.707 56.400 0.005 0.000 0.902 271 E CB -0.101 29.605 29.700 0.011 0.000 0.963 271 E HN 0.412 nan 8.360 nan 0.000 0.503 272 D N -0.129 120.257 120.400 -0.024 0.000 2.271 272 D HA -0.087 4.559 4.640 0.010 0.000 0.206 272 D C 1.394 177.644 176.300 -0.084 0.000 0.967 272 D CA 0.180 54.159 54.000 -0.036 0.000 0.867 272 D CB -0.009 40.777 40.800 -0.024 0.000 0.960 272 D HN -0.022 nan 8.370 nan 0.000 0.509 273 R N -0.110 120.301 120.500 -0.149 0.000 2.328 273 R HA 0.055 4.401 4.340 0.010 0.000 0.207 273 R C 1.215 177.292 176.300 -0.372 0.000 1.056 273 R CA 0.106 55.970 56.100 -0.394 0.000 1.016 273 R CB -0.201 29.718 30.300 -0.635 0.000 0.872 273 R HN 0.134 nan 8.270 nan 0.000 0.471 274 L N 1.500 122.652 121.223 -0.120 0.000 2.127 274 L HA -0.203 4.142 4.340 0.010 0.000 0.211 274 L C 2.061 178.933 176.870 0.003 0.000 1.089 274 L CA 1.767 56.600 54.840 -0.011 0.000 0.757 274 L CB -0.673 41.392 42.059 0.011 0.000 0.899 274 L HN 0.290 nan 8.230 nan 0.000 0.434 275 E N -0.840 119.346 120.200 -0.022 0.000 2.112 275 E HA -0.097 4.259 4.350 0.010 0.000 0.190 275 E C 0.789 177.406 176.600 0.029 0.000 0.979 275 E CA -0.123 56.280 56.400 0.004 0.000 0.814 275 E CB -0.322 29.375 29.700 -0.004 0.000 0.762 275 E HN 0.195 nan 8.360 nan 0.000 0.460 276 L N 2.849 124.081 121.223 0.014 0.000 2.554 276 L HA -0.119 4.226 4.340 0.010 0.000 0.293 276 L C 1.931 178.919 176.870 0.197 0.000 1.252 276 L CA 0.714 55.612 54.840 0.098 0.000 0.862 276 L CB 0.029 42.146 42.059 0.097 0.000 1.113 276 L HN 0.150 nan 8.230 nan 0.000 0.510 277 E N 1.901 122.218 120.200 0.195 0.000 2.058 277 E HA -0.281 4.074 4.350 0.010 0.000 0.194 277 E C 1.949 178.680 176.600 0.218 0.000 0.997 277 E CA 1.843 58.344 56.400 0.170 0.000 0.801 277 E CB -0.211 29.575 29.700 0.143 0.000 0.746 277 E HN 0.737 nan 8.360 nan 0.000 0.450 278 W N 1.680 123.074 121.300 0.157 0.000 2.342 278 W HA -0.182 4.483 4.660 0.009 0.000 0.297 278 W C 2.137 178.657 176.519 0.001 0.000 1.213 278 W CA 2.172 59.557 57.345 0.068 0.000 1.251 278 W CB -0.208 29.274 29.460 0.038 0.000 1.136 278 W HN 0.268 nan 8.180 nan 0.000 0.526 279 H N -1.099 118.087 119.070 0.192 0.000 2.482 279 H HA -0.046 4.516 4.556 0.009 0.000 0.286 279 H C 2.107 177.398 175.328 -0.061 0.000 1.017 279 H CA 1.012 57.103 56.048 0.071 0.000 1.322 279 H CB -0.105 29.782 29.762 0.209 0.000 1.426 279 H HN 0.226 nan 8.280 nan 0.000 0.546 280 Q N 1.099 120.954 119.800 0.092 0.000 2.050 280 Q HA -0.066 4.279 4.340 0.010 0.000 0.202 280 Q C 2.643 178.590 176.000 -0.087 0.000 0.980 280 Q CA 1.109 56.915 55.803 0.006 0.000 0.840 280 Q CB -0.525 28.227 28.738 0.023 0.000 0.898 280 Q HN 0.396 nan 8.270 nan 0.000 0.424 281 A N 1.188 123.920 122.820 -0.146 0.000 1.917 281 A HA -0.208 4.118 4.320 0.010 0.000 0.219 281 A C 2.207 179.606 177.584 -0.308 0.000 1.182 281 A CA 1.633 53.534 52.037 -0.227 0.000 0.633 281 A CB -0.794 18.032 19.000 -0.291 0.000 0.819 281 A HN 0.310 nan 8.150 nan 0.000 0.448 282 L N -1.147 119.797 121.223 -0.464 0.000 1.994 282 L HA -0.099 4.247 4.340 0.010 0.000 0.208 282 L C 2.273 179.006 176.870 -0.228 0.000 1.071 282 L CA 1.653 56.226 54.840 -0.445 0.000 0.745 282 L CB -0.479 41.200 42.059 -0.633 0.000 0.892 282 L HN 0.293 nan 8.230 nan 0.000 0.431 283 L N -0.376 120.754 121.223 -0.155 0.000 2.127 283 L HA -0.177 4.168 4.340 0.010 0.000 0.211 283 L C 2.511 179.337 176.870 -0.074 0.000 1.089 283 L CA 1.714 56.506 54.840 -0.079 0.000 0.757 283 L CB -0.612 41.428 42.059 -0.032 0.000 0.899 283 L HN 0.238 nan 8.230 nan 0.000 0.434 284 R N -1.059 119.389 120.500 -0.087 0.000 2.310 284 R HA 0.228 4.573 4.340 0.010 0.000 0.202 284 R C 1.294 177.547 176.300 -0.079 0.000 0.933 284 R CA 0.637 56.695 56.100 -0.070 0.000 1.054 284 R CB -0.039 30.223 30.300 -0.063 0.000 0.985 284 R HN 0.410 nan 8.270 nan 0.000 0.489 285 G N 1.205 109.943 108.800 -0.103 0.000 2.157 285 G HA2 -0.293 3.673 3.960 0.010 0.000 0.239 285 G HA3 -0.293 3.673 3.960 0.010 0.000 0.239 285 G C 0.520 175.358 174.900 -0.103 0.000 0.982 285 G CA 0.212 45.255 45.100 -0.094 0.000 0.650 285 G HN 0.453 nan 8.290 nan 0.000 0.527 286 E N -0.502 119.620 120.200 -0.129 0.000 2.427 286 E HA 0.229 4.584 4.350 0.010 0.000 0.196 286 E C 1.340 177.858 176.600 -0.136 0.000 1.028 286 E CA 0.393 56.720 56.400 -0.122 0.000 0.864 286 E CB 0.144 29.769 29.700 -0.126 0.000 0.813 286 E HN 0.604 nan 8.360 nan 0.000 0.514 287 M N 1.024 120.522 119.600 -0.169 0.000 2.644 287 M HA 0.325 4.811 4.480 0.010 0.000 0.316 287 M C -2.180 174.061 176.300 -0.098 0.000 1.200 287 M CA -2.251 52.958 55.300 -0.152 0.000 0.944 287 M CB 1.464 33.922 32.600 -0.237 0.000 1.691 287 M HN -0.176 nan 8.290 nan 0.000 0.471 288 P HA 0.154 nan 4.420 nan 0.000 0.307 288 P C -1.572 175.714 177.300 -0.024 0.000 1.306 288 P CA -0.334 62.750 63.100 -0.026 0.000 0.742 288 P CB 0.396 32.100 31.700 0.007 0.000 1.349 289 Q N -0.098 119.700 119.800 -0.003 0.000 2.293 289 Q HA 0.533 4.879 4.340 0.010 0.000 0.261 289 Q C -0.978 175.035 176.000 0.021 0.000 0.960 289 Q CA -0.181 55.627 55.803 0.007 0.000 0.882 289 Q CB 0.651 29.394 28.738 0.008 0.000 1.275 289 Q HN 0.600 nan 8.270 nan 0.000 0.445 290 T N 1.239 115.808 114.554 0.025 0.000 2.865 290 T HA 0.657 5.013 4.350 0.010 0.000 0.294 290 T C -0.842 173.871 174.700 0.021 0.000 1.119 290 T CA -0.873 61.242 62.100 0.024 0.000 1.007 290 T CB 0.961 69.831 68.868 0.003 0.000 1.225 290 T HN 0.699 nan 8.240 nan 0.000 0.515 291 I N 0.641 121.217 120.570 0.010 0.000 2.478 291 I HA 0.702 4.878 4.170 0.010 0.000 0.287 291 I C -0.269 175.640 176.117 -0.347 0.000 1.042 291 I CA -0.371 60.912 61.300 -0.029 0.000 1.067 291 I CB 0.968 39.038 38.000 0.116 0.000 1.233 291 I HN 1.056 nan 8.210 nan 0.000 0.431 292 G N 3.902 112.403 108.800 -0.499 0.000 2.798 292 G HA2 0.896 4.861 3.960 0.010 0.000 0.286 292 G HA3 0.896 4.861 3.960 0.010 0.000 0.286 292 G C -0.890 173.489 174.900 -0.870 0.000 1.389 292 G CA -0.487 43.973 45.100 -1.066 0.000 0.894 292 G HN 0.987 nan 8.290 nan 0.000 0.488 293 G N -2.278 105.899 108.800 -1.038 0.000 2.321 293 G HA2 0.646 4.612 3.960 0.010 0.000 0.296 293 G HA3 0.646 4.612 3.960 0.010 0.000 0.296 293 G C -0.881 173.962 174.900 -0.095 0.000 1.287 293 G CA 0.289 45.231 45.100 -0.264 0.000 0.846 293 G HN 1.537 nan 8.290 nan 0.000 0.508 294 G N -0.914 108.014 108.800 0.212 0.000 2.617 294 G HA2 0.661 4.627 3.960 0.010 0.000 0.306 294 G HA3 0.661 4.627 3.960 0.010 0.000 0.306 294 G C -1.246 173.899 174.900 0.408 0.000 1.360 294 G CA -0.608 44.690 45.100 0.330 0.000 0.983 294 G HN 0.622 nan 8.290 nan 0.000 0.496 295 I N 1.441 122.319 120.570 0.514 0.000 2.354 295 I HA 0.415 4.590 4.170 0.010 0.000 0.292 295 I C 1.060 177.413 176.117 0.393 0.000 0.989 295 I CA -0.523 61.061 61.300 0.473 0.000 1.188 295 I CB 1.886 40.232 38.000 0.576 0.000 1.342 295 I HN 0.518 nan 8.210 nan 0.000 0.457 296 G N 4.867 113.815 108.800 0.245 0.000 2.299 296 G HA2 0.087 4.053 3.960 0.010 0.000 0.256 296 G HA3 0.087 4.053 3.960 0.010 0.000 0.256 296 G C 0.522 175.477 174.900 0.092 0.000 1.259 296 G CA -0.322 44.845 45.100 0.113 0.000 0.943 296 G HN 0.807 nan 8.290 nan 0.000 0.479 297 Q N 2.153 121.824 119.800 -0.214 0.000 2.046 297 Q HA -0.109 4.236 4.340 0.010 0.000 0.200 297 Q C 2.743 178.677 176.000 -0.110 0.000 0.975 297 Q CA 1.645 57.156 55.803 -0.486 0.000 0.836 297 Q CB -0.133 28.082 28.738 -0.872 0.000 0.896 297 Q HN 0.574 nan 8.270 nan 0.000 0.428 298 S N 0.513 116.149 115.700 -0.106 0.000 2.402 298 S HA -0.063 4.413 4.470 0.010 0.000 0.229 298 S C 1.828 176.468 174.600 0.065 0.000 1.021 298 S CA 0.846 59.030 58.200 -0.026 0.000 0.974 298 S CB -0.052 63.112 63.200 -0.060 0.000 0.800 298 S HN 0.231 nan 8.310 nan 0.000 0.484 299 R N 0.144 120.708 120.500 0.107 0.000 2.189 299 R HA 0.105 4.451 4.340 0.010 0.000 0.218 299 R C 2.021 178.504 176.300 0.305 0.000 1.074 299 R CA 0.532 56.796 56.100 0.274 0.000 0.991 299 R CB -0.135 30.290 30.300 0.208 0.000 0.883 299 R HN 0.250 nan 8.270 nan 0.000 0.457 300 L N -0.024 121.308 121.223 0.183 0.000 2.162 300 L HA -0.015 4.331 4.340 0.010 0.000 0.205 300 L C 1.671 178.564 176.870 0.039 0.000 1.086 300 L CA 1.802 56.693 54.840 0.084 0.000 0.778 300 L CB -0.462 41.638 42.059 0.068 0.000 0.928 300 L HN 0.076 nan 8.230 nan 0.000 0.446 301 T N -0.116 114.487 114.554 0.082 0.000 2.708 301 T HA -0.294 4.062 4.350 0.010 0.000 0.266 301 T C 1.859 176.569 174.700 0.016 0.000 1.037 301 T CA 2.137 64.273 62.100 0.060 0.000 1.146 301 T CB -0.586 68.319 68.868 0.062 0.000 0.865 301 T HN 0.561 nan 8.240 nan 0.000 0.435 302 M N 0.867 120.479 119.600 0.020 0.000 2.229 302 M HA 0.114 4.600 4.480 0.010 0.000 0.264 302 M C 2.270 178.508 176.300 -0.103 0.000 1.063 302 M CA 1.367 56.660 55.300 -0.011 0.000 1.114 302 M CB -0.414 32.217 32.600 0.051 0.000 1.387 302 M HN 0.153 nan 8.290 nan 0.000 0.420 303 L N 0.674 121.784 121.223 -0.189 0.000 2.093 303 L HA -0.114 4.232 4.340 0.010 0.000 0.208 303 L C 1.952 178.772 176.870 -0.083 0.000 1.085 303 L CA 1.488 56.120 54.840 -0.346 0.000 0.755 303 L CB -0.391 41.310 42.059 -0.598 0.000 0.904 303 L HN 0.433 nan 8.230 nan 0.000 0.435 304 L N -0.492 120.715 121.223 -0.026 0.000 2.375 304 L HA 0.025 4.370 4.340 0.010 0.000 0.215 304 L C 2.113 178.995 176.870 0.021 0.000 1.108 304 L CA 1.102 55.977 54.840 0.059 0.000 0.830 304 L CB -0.305 41.774 42.059 0.034 0.000 0.959 304 L HN 0.183 nan 8.230 nan 0.000 0.457 305 L N -1.440 119.767 121.223 -0.026 0.000 2.592 305 L HA 0.058 4.404 4.340 0.010 0.000 0.227 305 L C 0.554 177.363 176.870 -0.101 0.000 1.127 305 L CA 0.055 54.866 54.840 -0.049 0.000 0.884 305 L CB -0.080 41.947 42.059 -0.055 0.000 1.065 305 L HN 0.316 nan 8.230 nan 0.000 0.457 306 Q N 0.459 120.167 119.800 -0.154 0.000 2.487 306 Q HA -0.173 4.173 4.340 0.010 0.000 0.279 306 Q C -0.656 175.252 176.000 -0.153 0.000 1.228 306 Q CA 0.471 56.141 55.803 -0.223 0.000 0.873 306 Q CB -1.232 27.352 28.738 -0.257 0.000 1.260 306 Q HN 0.418 nan 8.270 nan 0.000 0.471 307 L N 0.671 121.827 121.223 -0.112 0.000 2.275 307 L HA 0.300 4.645 4.340 0.010 0.000 0.288 307 L C -1.041 175.796 176.870 -0.055 0.000 1.046 307 L CA -1.960 52.838 54.840 -0.070 0.000 0.805 307 L CB 0.756 42.790 42.059 -0.042 0.000 1.193 307 L HN -0.016 nan 8.230 nan 0.000 0.426 308 P HA -0.115 nan 4.420 nan 0.000 0.234 308 P C -0.018 177.268 177.300 -0.024 0.000 1.167 308 P CA 1.199 64.275 63.100 -0.040 0.000 0.763 308 P CB 0.209 31.890 31.700 -0.031 0.000 0.835 309 H N -1.040 117.969 119.070 -0.103 0.000 3.042 309 H HA 0.172 4.734 4.556 0.010 0.000 0.345 309 H C 0.625 175.884 175.328 -0.114 0.000 1.052 309 H CA -0.713 55.241 56.048 -0.156 0.000 1.311 309 H CB 1.843 31.462 29.762 -0.238 0.000 1.810 309 H HN -0.255 nan 8.280 nan 0.000 0.505 310 I N 3.663 124.216 120.570 -0.029 0.000 2.335 310 I HA -0.154 4.021 4.170 0.010 0.000 0.251 310 I C 2.200 178.454 176.117 0.228 0.000 1.129 310 I CA 2.149 63.506 61.300 0.095 0.000 1.402 310 I CB -0.148 37.900 38.000 0.080 0.000 1.069 310 I HN 0.807 nan 8.210 nan 0.000 0.424 311 G N -0.601 108.389 108.800 0.316 0.000 2.485 311 G HA2 -0.290 3.676 3.960 0.010 0.000 0.221 311 G HA3 -0.290 3.676 3.960 0.010 0.000 0.221 311 G C 1.515 176.524 174.900 0.182 0.000 1.115 311 G CA 0.854 46.135 45.100 0.302 0.000 0.751 311 G HN 0.536 nan 8.290 nan 0.000 0.567 312 Q N -0.556 119.298 119.800 0.090 0.000 2.389 312 Q HA 0.101 4.446 4.340 0.010 0.000 0.204 312 Q C 2.413 178.452 176.000 0.065 0.000 0.944 312 Q CA 0.953 56.789 55.803 0.056 0.000 0.908 312 Q CB 0.320 29.067 28.738 0.016 0.000 1.002 312 Q HN 0.558 nan 8.270 nan 0.000 0.493 313 V N -3.401 116.561 119.914 0.080 0.000 3.643 313 V HA 0.193 4.319 4.120 0.010 0.000 0.280 313 V C 0.213 176.353 176.094 0.078 0.000 1.351 313 V CA -0.213 62.119 62.300 0.054 0.000 1.073 313 V CB 0.415 32.258 31.823 0.035 0.000 0.863 313 V HN 0.079 nan 8.190 nan 0.000 0.436 314 Q N 0.985 120.871 119.800 0.143 0.000 2.285 314 Q HA 0.696 5.042 4.340 0.010 0.000 0.269 314 Q C -0.875 175.283 176.000 0.263 0.000 1.030 314 Q CA -0.265 55.639 55.803 0.169 0.000 0.788 314 Q CB 2.344 31.168 28.738 0.143 0.000 1.266 314 Q HN 0.475 nan 8.270 nan 0.000 0.438 315 A N 3.000 125.972 122.820 0.253 0.000 2.805 315 A HA 0.607 4.933 4.320 0.010 0.000 0.301 315 A C 0.105 177.797 177.584 0.180 0.000 1.557 315 A CA 0.496 52.663 52.037 0.217 0.000 1.254 315 A CB -0.256 18.839 19.000 0.159 0.000 1.114 315 A HN 0.717 nan 8.150 nan 0.000 0.553 316 G N -0.063 108.814 108.800 0.128 0.000 3.108 316 G HA2 0.632 4.598 3.960 0.010 0.000 0.268 316 G HA3 0.632 4.598 3.960 0.010 0.000 0.268 316 G C -0.454 174.144 174.900 -0.504 0.000 1.361 316 G CA 0.036 45.038 45.100 -0.163 0.000 1.047 316 G HN 1.387 nan 8.290 nan 0.000 0.540 317 V N -2.579 116.877 119.914 -0.763 0.000 2.417 317 V HA 0.785 4.911 4.120 0.010 0.000 0.291 317 V C -1.140 174.398 176.094 -0.927 0.000 1.024 317 V CA -1.180 60.728 62.300 -0.654 0.000 0.861 317 V CB 0.623 32.251 31.823 -0.325 0.000 0.985 317 V HN 0.647 nan 8.190 nan 0.000 0.436 318 W N 3.337 124.653 121.300 0.026 0.000 2.736 318 W HA 0.746 5.412 4.660 0.009 0.000 0.355 318 W C -2.369 174.159 176.519 0.016 0.000 1.102 318 W CA -2.180 55.183 57.345 0.029 0.000 1.164 318 W CB 1.334 30.799 29.460 0.008 0.000 1.422 318 W HN 0.374 nan 8.180 nan 0.000 0.572 319 P HA 0.163 nan 4.420 nan 0.000 0.276 319 P C 0.320 177.700 177.300 0.134 0.000 1.244 319 P CA -0.031 63.166 63.100 0.162 0.000 0.801 319 P CB 0.861 32.646 31.700 0.142 0.000 1.006 320 A N 2.055 124.923 122.820 0.081 0.000 1.917 320 A HA -0.216 4.110 4.320 0.010 0.000 0.219 320 A C 2.105 179.715 177.584 0.044 0.000 1.182 320 A CA 2.381 54.451 52.037 0.055 0.000 0.633 320 A CB -1.763 17.258 19.000 0.036 0.000 0.819 320 A HN 0.564 nan 8.150 nan 0.000 0.448 321 A N -0.778 122.068 122.820 0.044 0.000 1.978 321 A HA 0.002 4.328 4.320 0.010 0.000 0.220 321 A C 2.349 179.943 177.584 0.017 0.000 1.170 321 A CA 2.026 54.080 52.037 0.028 0.000 0.636 321 A CB -0.859 18.160 19.000 0.032 0.000 0.810 321 A HN 1.156 nan 8.150 nan 0.000 0.448 322 V N -1.170 118.761 119.914 0.030 0.000 2.725 322 V HA 0.031 4.157 4.120 0.010 0.000 0.247 322 V C 2.164 178.210 176.094 -0.079 0.000 1.058 322 V CA 1.648 63.930 62.300 -0.029 0.000 1.080 322 V CB -0.585 31.227 31.823 -0.019 0.000 0.713 322 V HN 0.502 nan 8.190 nan 0.000 0.465 323 R N 0.116 120.619 120.500 0.005 0.000 2.193 323 R HA -0.073 4.273 4.340 0.010 0.000 0.229 323 R C 2.215 178.502 176.300 -0.021 0.000 1.110 323 R CA 2.009 58.114 56.100 0.009 0.000 0.988 323 R CB -0.083 30.256 30.300 0.064 0.000 0.871 323 R HN 0.671 nan 8.270 nan 0.000 0.458 324 E N -1.579 118.610 120.200 -0.018 0.000 2.216 324 E HA 0.051 4.407 4.350 0.010 0.000 0.192 324 E C 1.282 177.864 176.600 -0.031 0.000 0.973 324 E CA 0.611 57.001 56.400 -0.018 0.000 0.851 324 E CB 0.537 30.233 29.700 -0.005 0.000 0.804 324 E HN 0.141 nan 8.360 nan 0.000 0.477 325 S N 0.081 115.755 115.700 -0.043 0.000 2.497 325 S HA 0.093 4.569 4.470 0.010 0.000 0.218 325 S C 0.409 174.970 174.600 -0.065 0.000 1.023 325 S CA -0.059 58.115 58.200 -0.043 0.000 0.913 325 S CB 0.973 64.156 63.200 -0.029 0.000 0.800 325 S HN -0.098 nan 8.310 nan 0.000 0.505 326 V N 4.502 124.348 119.914 -0.114 0.000 2.459 326 V HA 0.462 4.588 4.120 0.010 0.000 0.295 326 V C -2.478 173.536 176.094 -0.135 0.000 1.029 326 V CA -2.033 60.175 62.300 -0.153 0.000 0.874 326 V CB 1.587 33.221 31.823 -0.315 0.000 0.985 326 V HN 0.123 nan 8.190 nan 0.000 0.438 327 P HA 0.453 nan 4.420 nan 0.000 0.293 327 P C -0.221 177.044 177.300 -0.060 0.000 1.291 327 P CA -0.480 62.581 63.100 -0.065 0.000 0.867 327 P CB 1.833 33.508 31.700 -0.042 0.000 1.074 328 S N -0.768 114.913 115.700 -0.032 0.000 3.461 328 S HA -0.114 4.362 4.470 0.010 0.000 0.282 328 S C 0.271 174.879 174.600 0.013 0.000 1.262 328 S CA 0.031 58.233 58.200 0.004 0.000 0.853 328 S CB -2.310 60.896 63.200 0.009 0.000 1.048 328 S HN 0.453 nan 8.310 nan 0.000 0.644 329 L N 1.823 123.039 121.223 -0.012 0.000 2.477 329 L HA 0.548 4.894 4.340 0.010 0.000 0.272 329 L C 0.405 177.347 176.870 0.121 0.000 1.157 329 L CA 0.196 55.051 54.840 0.025 0.000 0.889 329 L CB 0.379 42.439 42.059 0.003 0.000 1.158 329 L HN 0.385 nan 8.230 nan 0.000 0.473 330 L N 0.000 121.319 121.223 0.159 0.000 2.949 330 L HA 0.000 4.346 4.340 0.010 0.000 0.249 330 L CA 0.000 54.955 54.840 0.191 0.000 0.813 330 L CB 0.000 42.164 42.059 0.175 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502