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 2c0u_1_C DATA FIRST_RESID 2 DATA SEQUENCE VDFKLSPSQL EARRHAQAFA NTVLTKASAE YSTQKDQLSR FQATRPFYRE DATA SEQUENCE AVRHGLIKAQ VPIPLGGTXE SLVHESIILE ELFAVEPATS ITIVATALGL DATA SEQUENCE XPVILCDSPS LQEKFLKPFI SGEGEPLASL XHSEPNGTAN WLQKGGPGLQ DATA SEQUENCE TTARKVGNEW VISGEKLWPS NSGGWDYKGA DLACVVCRVS DDPSKPQDPN DATA SEQUENCE VDPATQIAVL LVTRETIANN KKDAYQILGE PELAGHITTS GPHTRFTEFH DATA SEQUENCE VPHENLLCTP GLKAQGLVET AFAXSAALVG AXAIGTARAA FEEALVFAKS DATA SEQUENCE DTRGGSKHII EHQSVADKLI DCKIRLETSR LLVWKAVTTL EDEALEWKVK DATA SEQUENCE LEXAXQTKIY TTDVAVECVI DAXKAVGXKS YAKDXSFPRL LNEVXCYPLF DATA SEQUENCE DGGNIGLRRR QXQRVXALED YEPWAATYGS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.995 176.094 -0.164 0.000 1.182 2 V CA 0.000 62.220 62.300 -0.134 0.000 1.235 2 V CB 0.000 31.730 31.823 -0.155 0.000 1.184 3 D N 1.654 121.854 120.400 -0.334 0.000 2.583 3 D HA 0.621 5.261 4.640 -0.000 0.000 0.248 3 D C -0.838 175.165 176.300 -0.495 0.000 1.209 3 D CA -0.716 53.145 54.000 -0.232 0.000 0.848 3 D CB 1.827 42.586 40.800 -0.069 0.000 1.431 3 D HN 0.525 nan 8.370 nan 0.000 0.436 4 F N -0.578 119.422 119.950 0.083 0.000 2.775 4 F HA 0.309 4.836 4.527 -0.000 0.000 0.313 4 F C 0.567 176.443 175.800 0.127 0.000 1.121 4 F CA -0.641 57.449 58.000 0.150 0.000 1.206 4 F CB 0.663 39.775 39.000 0.187 0.000 1.052 4 F HN -0.092 nan 8.300 nan 0.000 0.524 5 K N 2.447 122.954 120.400 0.179 0.000 2.349 5 K HA 0.305 4.625 4.320 -0.000 0.000 0.289 5 K C -0.015 176.613 176.600 0.048 0.000 1.064 5 K CA -0.113 56.245 56.287 0.118 0.000 0.947 5 K CB 0.661 33.208 32.500 0.077 0.000 1.007 5 K HN 0.170 nan 8.250 nan 0.000 0.478 6 L N 2.735 123.986 121.223 0.047 0.000 2.456 6 L HA 0.007 4.347 4.340 -0.000 0.000 0.272 6 L C 1.040 177.889 176.870 -0.035 0.000 1.189 6 L CA -0.123 54.694 54.840 -0.040 0.000 0.846 6 L CB 0.555 42.600 42.059 -0.023 0.000 1.111 6 L HN 0.717 nan 8.230 nan 0.000 0.475 7 S N 2.148 117.805 115.700 -0.072 0.000 2.624 7 S HA 0.283 4.753 4.470 -0.000 0.000 0.263 7 S C -1.887 172.710 174.600 -0.006 0.000 1.287 7 S CA -1.199 56.985 58.200 -0.028 0.000 0.990 7 S CB 1.150 64.339 63.200 -0.018 0.000 0.950 7 S HN 0.399 nan 8.310 nan 0.000 0.561 8 P HA -0.144 nan 4.420 nan 0.000 0.216 8 P C 1.877 179.205 177.300 0.046 0.000 1.153 8 P CA 1.923 65.040 63.100 0.029 0.000 0.858 8 P CB -0.221 31.495 31.700 0.028 0.000 0.789 9 S N -0.915 114.829 115.700 0.072 0.000 2.382 9 S HA -0.223 4.247 4.470 -0.000 0.000 0.228 9 S C 2.003 176.698 174.600 0.159 0.000 1.027 9 S CA 1.049 59.328 58.200 0.133 0.000 0.991 9 S CB -1.263 62.050 63.200 0.190 0.000 0.823 9 S HN 0.229 nan 8.310 nan 0.000 0.469 10 Q N 0.919 120.723 119.800 0.007 0.000 2.079 10 Q HA 0.131 4.471 4.340 -0.000 0.000 0.200 10 Q C 2.300 178.275 176.000 -0.041 0.000 0.974 10 Q CA 1.343 57.021 55.803 -0.208 0.000 0.840 10 Q CB -0.465 28.014 28.738 -0.431 0.000 0.898 10 Q HN 0.534 nan 8.270 nan 0.000 0.430 11 L N 0.618 121.840 121.223 -0.001 0.000 2.083 11 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 11 L C 2.484 179.397 176.870 0.071 0.000 1.083 11 L CA 0.780 55.645 54.840 0.040 0.000 0.752 11 L CB -0.311 41.773 42.059 0.042 0.000 0.899 11 L HN 0.203 nan 8.230 nan 0.000 0.433 12 E N 0.377 120.624 120.200 0.078 0.000 2.072 12 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 12 E C 2.270 178.957 176.600 0.144 0.000 0.985 12 E CA 1.306 57.765 56.400 0.100 0.000 0.801 12 E CB -0.028 29.719 29.700 0.077 0.000 0.750 12 E HN 0.414 nan 8.360 nan 0.000 0.452 13 A N 1.251 124.161 122.820 0.151 0.000 1.908 13 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 13 A C 2.257 179.950 177.584 0.182 0.000 1.181 13 A CA 1.883 54.035 52.037 0.192 0.000 0.627 13 A CB -0.515 18.614 19.000 0.216 0.000 0.818 13 A HN 0.185 nan 8.150 nan 0.000 0.445 14 R N -0.717 119.865 120.500 0.135 0.000 2.066 14 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 14 R C 2.487 178.866 176.300 0.132 0.000 1.131 14 R CA 1.487 57.664 56.100 0.128 0.000 0.955 14 R CB -0.319 30.048 30.300 0.111 0.000 0.851 14 R HN 0.509 nan 8.270 nan 0.000 0.432 15 R N -0.602 119.979 120.500 0.135 0.000 2.073 15 R HA -0.217 4.123 4.340 -0.000 0.000 0.234 15 R C 2.275 178.675 176.300 0.166 0.000 1.134 15 R CA 2.209 58.388 56.100 0.132 0.000 0.952 15 R CB -0.506 29.868 30.300 0.124 0.000 0.850 15 R HN 0.400 nan 8.270 nan 0.000 0.433 16 H N 0.099 119.233 119.070 0.107 0.000 2.353 16 H HA -0.010 4.546 4.556 -0.000 0.000 0.300 16 H C 1.706 177.129 175.328 0.158 0.000 1.090 16 H CA 2.153 58.281 56.048 0.132 0.000 1.327 16 H CB -0.225 29.607 29.762 0.115 0.000 1.383 16 H HN 0.343 nan 8.280 nan 0.000 0.508 17 A N 0.401 123.255 122.820 0.056 0.000 1.902 17 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 17 A C 2.324 179.951 177.584 0.071 0.000 1.181 17 A CA 1.695 53.746 52.037 0.024 0.000 0.623 17 A CB -0.555 18.506 19.000 0.103 0.000 0.818 17 A HN 0.653 nan 8.150 nan 0.000 0.443 18 Q N -0.707 119.141 119.800 0.080 0.000 2.084 18 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 18 Q C 2.429 178.455 176.000 0.044 0.000 0.978 18 Q CA 1.370 57.214 55.803 0.069 0.000 0.844 18 Q CB -0.376 28.406 28.738 0.072 0.000 0.898 18 Q HN 0.686 nan 8.270 nan 0.000 0.426 19 A N 0.585 123.434 122.820 0.049 0.000 1.933 19 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 19 A C 1.802 179.386 177.584 -0.000 0.000 1.175 19 A CA 0.987 53.048 52.037 0.041 0.000 0.628 19 A CB -0.723 18.331 19.000 0.091 0.000 0.814 19 A HN 0.423 nan 8.150 nan 0.000 0.444 20 F N 1.164 120.999 119.950 -0.191 0.000 2.000 20 F HA -0.159 4.368 4.527 -0.000 0.000 0.296 20 F C 2.547 178.243 175.800 -0.173 0.000 1.159 20 F CA 1.807 59.629 58.000 -0.297 0.000 1.183 20 F CB -0.845 37.897 39.000 -0.430 0.000 0.959 20 F HN 0.222 nan 8.300 nan 0.000 0.490 21 A N 0.194 122.842 122.820 -0.287 0.000 2.019 21 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 21 A C 2.054 179.496 177.584 -0.237 0.000 1.164 21 A CA 1.761 53.599 52.037 -0.333 0.000 0.644 21 A CB -0.969 17.992 19.000 -0.065 0.000 0.805 21 A HN 0.603 nan 8.150 nan 0.000 0.449 22 N N -0.327 118.287 118.700 -0.144 0.000 2.188 22 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 22 N C 1.868 177.311 175.510 -0.110 0.000 1.018 22 N CA 2.104 55.097 53.050 -0.095 0.000 0.858 22 N CB -0.263 38.199 38.487 -0.041 0.000 0.989 22 N HN 0.716 nan 8.380 nan 0.000 0.426 23 T N -3.412 111.058 114.554 -0.141 0.000 3.015 23 T HA 0.217 4.566 4.350 -0.000 0.000 0.250 23 T C 1.834 176.444 174.700 -0.149 0.000 1.057 23 T CA 0.177 62.213 62.100 -0.106 0.000 1.066 23 T CB 0.066 68.905 68.868 -0.048 0.000 0.959 23 T HN -0.154 nan 8.240 nan 0.000 0.488 24 V N 0.924 120.645 119.914 -0.323 0.000 2.784 24 V HA 0.309 4.429 4.120 -0.000 0.000 0.231 24 V C 2.516 178.456 176.094 -0.258 0.000 1.128 24 V CA 0.213 62.318 62.300 -0.326 0.000 1.178 24 V CB -0.639 30.704 31.823 -0.800 0.000 0.943 24 V HN 0.273 nan 8.190 nan 0.000 0.500 25 L N 1.453 122.396 121.223 -0.467 0.000 2.127 25 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 25 L C 2.741 179.433 176.870 -0.297 0.000 1.089 25 L CA 2.100 56.728 54.840 -0.353 0.000 0.757 25 L CB -1.178 40.724 42.059 -0.262 0.000 0.899 25 L HN 0.654 nan 8.230 nan 0.000 0.434 26 T N -3.040 111.380 114.554 -0.223 0.000 2.849 26 T HA -0.194 4.156 4.350 -0.000 0.000 0.270 26 T C 1.664 176.257 174.700 -0.179 0.000 1.066 26 T CA 1.054 63.053 62.100 -0.168 0.000 1.130 26 T CB -0.176 68.621 68.868 -0.119 0.000 0.864 26 T HN 0.140 nan 8.240 nan 0.000 0.481 27 K N 0.994 121.295 120.400 -0.166 0.000 2.444 27 K HA 0.554 4.874 4.320 -0.000 0.000 0.193 27 K C 2.234 178.656 176.600 -0.297 0.000 1.024 27 K CA 0.493 56.724 56.287 -0.093 0.000 1.077 27 K CB -0.296 32.282 32.500 0.130 0.000 0.833 27 K HN 0.452 nan 8.250 nan 0.000 0.517 28 A N 0.329 122.698 122.820 -0.751 0.000 1.877 28 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 28 A C 2.263 179.430 177.584 -0.695 0.000 1.186 28 A CA 2.083 53.418 52.037 -1.170 0.000 0.620 28 A CB -0.958 17.523 19.000 -0.866 0.000 0.822 28 A HN 0.291 nan 8.150 nan 0.000 0.443 29 S N -0.252 115.043 115.700 -0.675 0.000 2.374 29 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 29 S C 2.151 176.305 174.600 -0.743 0.000 1.037 29 S CA 1.759 59.325 58.200 -1.057 0.000 1.024 29 S CB -0.542 62.356 63.200 -0.503 0.000 0.861 29 S HN 0.911 nan 8.310 nan 0.000 0.456 30 A N 0.992 123.579 122.820 -0.389 0.000 2.032 30 A HA -0.125 4.195 4.320 -0.000 0.000 0.221 30 A C 2.084 179.568 177.584 -0.166 0.000 1.165 30 A CA 1.741 53.648 52.037 -0.217 0.000 0.645 30 A CB -0.426 18.507 19.000 -0.112 0.000 0.807 30 A HN 0.582 nan 8.150 nan 0.000 0.453 31 E N -0.921 119.184 120.200 -0.158 0.000 2.057 31 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 31 E C 1.953 178.560 176.600 0.012 0.000 0.969 31 E CA 1.527 57.929 56.400 0.004 0.000 0.812 31 E CB -0.798 29.044 29.700 0.236 0.000 0.777 31 E HN 0.940 nan 8.360 nan 0.000 0.455 32 Y N 0.286 120.610 120.300 0.040 0.000 2.457 32 Y HA 0.181 4.731 4.550 -0.000 0.000 0.292 32 Y C 2.123 178.035 175.900 0.021 0.000 1.125 32 Y CA 0.758 58.883 58.100 0.041 0.000 1.254 32 Y CB -0.444 38.044 38.460 0.047 0.000 1.012 32 Y HN -0.209 nan 8.280 nan 0.000 0.555 33 S N 0.490 116.088 115.700 -0.171 0.000 2.440 33 S HA -0.170 4.300 4.470 -0.000 0.000 0.238 33 S C 1.807 176.413 174.600 0.009 0.000 1.010 33 S CA 1.705 59.873 58.200 -0.054 0.000 0.972 33 S CB -0.705 62.376 63.200 -0.198 0.000 0.774 33 S HN 0.799 nan 8.310 nan 0.000 0.501 34 T N -0.847 113.710 114.554 0.005 0.000 3.107 34 T HA 0.181 4.531 4.350 -0.000 0.000 0.249 34 T C 0.390 175.117 174.700 0.046 0.000 1.096 34 T CA -0.205 61.906 62.100 0.017 0.000 1.012 34 T CB 0.053 68.922 68.868 0.003 0.000 0.977 34 T HN 0.030 nan 8.240 nan 0.000 0.527 35 Q N 1.093 120.943 119.800 0.083 0.000 2.230 35 Q HA 0.450 4.790 4.340 -0.000 0.000 0.248 35 Q C 0.297 176.342 176.000 0.074 0.000 0.915 35 Q CA -0.343 55.512 55.803 0.086 0.000 0.900 35 Q CB 1.909 30.721 28.738 0.122 0.000 1.229 35 Q HN 0.117 nan 8.270 nan 0.000 0.439 36 K N 0.513 120.948 120.400 0.057 0.000 2.361 36 K HA 0.016 4.336 4.320 -0.000 0.000 0.196 36 K C -0.341 176.290 176.600 0.051 0.000 1.039 36 K CA 0.558 56.873 56.287 0.048 0.000 1.001 36 K CB 0.314 32.836 32.500 0.035 0.000 0.795 36 K HN 0.723 nan 8.250 nan 0.000 0.495 37 D N -3.329 117.107 120.400 0.060 0.000 2.570 37 D HA 0.099 4.739 4.640 -0.000 0.000 0.244 37 D C 0.519 176.864 176.300 0.076 0.000 1.178 37 D CA -0.821 53.215 54.000 0.060 0.000 0.881 37 D CB 0.835 41.666 40.800 0.052 0.000 1.453 37 D HN -0.252 nan 8.370 nan 0.000 0.447 38 Q N -0.044 119.798 119.800 0.071 0.000 2.029 38 Q HA -0.188 4.152 4.340 -0.000 0.000 0.209 38 Q C 1.714 177.786 176.000 0.120 0.000 0.999 38 Q CA 2.046 57.898 55.803 0.081 0.000 0.857 38 Q CB -0.525 28.251 28.738 0.064 0.000 0.926 38 Q HN 0.635 nan 8.270 nan 0.000 0.415 39 L N -0.224 121.063 121.223 0.107 0.000 2.012 39 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 39 L C 2.135 179.093 176.870 0.147 0.000 1.073 39 L CA 2.352 57.260 54.840 0.114 0.000 0.748 39 L CB -0.981 41.057 42.059 -0.036 0.000 0.891 39 L HN 0.201 nan 8.230 nan 0.000 0.431 40 S N -0.604 115.153 115.700 0.094 0.000 2.383 40 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 40 S C 2.058 176.740 174.600 0.137 0.000 1.030 40 S CA 1.513 59.768 58.200 0.091 0.000 1.002 40 S CB -0.346 62.895 63.200 0.070 0.000 0.829 40 S HN 0.402 nan 8.310 nan 0.000 0.467 41 R N 0.178 120.774 120.500 0.160 0.000 2.081 41 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 41 R C 2.009 178.443 176.300 0.224 0.000 1.131 41 R CA 1.325 57.537 56.100 0.187 0.000 0.960 41 R CB -0.531 29.842 30.300 0.123 0.000 0.856 41 R HN 0.414 nan 8.270 nan 0.000 0.436 42 F N 1.721 121.728 119.950 0.095 0.000 2.069 42 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 42 F C 1.920 177.913 175.800 0.322 0.000 1.113 42 F CA 1.769 59.863 58.000 0.156 0.000 1.214 42 F CB -0.484 38.572 39.000 0.095 0.000 0.978 42 F HN 0.012 nan 8.300 nan 0.000 0.474 43 Q N 0.002 119.846 119.800 0.074 0.000 2.181 43 Q HA -0.153 4.187 4.340 -0.000 0.000 0.205 43 Q C 2.314 178.284 176.000 -0.050 0.000 0.980 43 Q CA 1.512 57.304 55.803 -0.019 0.000 0.862 43 Q CB -0.538 28.223 28.738 0.039 0.000 0.905 43 Q HN 0.535 nan 8.270 nan 0.000 0.429 44 A N 0.698 123.561 122.820 0.072 0.000 2.178 44 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 44 A C 2.084 179.807 177.584 0.232 0.000 1.157 44 A CA 1.593 53.708 52.037 0.130 0.000 0.689 44 A CB -0.568 18.556 19.000 0.207 0.000 0.787 44 A HN 0.493 nan 8.150 nan 0.000 0.465 45 T N -3.703 110.983 114.554 0.220 0.000 3.107 45 T HA 0.092 4.442 4.350 -0.000 0.000 0.249 45 T C 1.660 176.484 174.700 0.208 0.000 1.096 45 T CA 0.518 62.861 62.100 0.403 0.000 1.012 45 T CB -0.192 68.888 68.868 0.354 0.000 0.977 45 T HN 0.484 nan 8.240 nan 0.000 0.527 46 R N 1.902 122.234 120.500 -0.281 0.000 2.096 46 R HA -0.050 4.290 4.340 -0.000 0.000 0.240 46 R C -0.847 175.233 176.300 -0.367 0.000 1.139 46 R CA 1.760 57.356 56.100 -0.839 0.000 0.952 46 R CB -1.138 28.393 30.300 -1.283 0.000 0.854 46 R HN 0.347 nan 8.270 nan 0.000 0.436 47 P HA -0.135 nan 4.420 nan 0.000 0.216 47 P C 0.583 177.668 177.300 -0.359 0.000 1.150 47 P CA 1.400 64.258 63.100 -0.402 0.000 0.837 47 P CB -0.057 31.293 31.700 -0.583 0.000 0.786 48 F N -3.171 116.807 119.950 0.047 0.000 2.259 48 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 48 F C 2.388 178.338 175.800 0.249 0.000 1.088 48 F CA 0.828 58.900 58.000 0.120 0.000 1.358 48 F CB -1.323 37.744 39.000 0.112 0.000 1.040 48 F HN -0.099 nan 8.300 nan 0.000 0.505 49 Y N 1.104 121.565 120.300 0.269 0.000 2.220 49 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 49 Y C 2.743 178.760 175.900 0.196 0.000 1.129 49 Y CA 1.463 59.740 58.100 0.294 0.000 1.161 49 Y CB -0.363 38.335 38.460 0.397 0.000 0.997 49 Y HN -0.088 nan 8.280 nan 0.000 0.522 50 R N 0.277 120.887 120.500 0.182 0.000 2.103 50 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 50 R C 2.042 178.390 176.300 0.079 0.000 1.142 50 R CA 1.902 58.044 56.100 0.071 0.000 0.960 50 R CB -0.194 30.093 30.300 -0.022 0.000 0.858 50 R HN 0.292 nan 8.270 nan 0.000 0.439 51 E N 0.267 120.553 120.200 0.144 0.000 2.077 51 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 51 E C 1.895 178.717 176.600 0.371 0.000 0.989 51 E CA 1.259 57.835 56.400 0.294 0.000 0.800 51 E CB -0.267 29.619 29.700 0.310 0.000 0.746 51 E HN 0.481 nan 8.360 nan 0.000 0.452 52 A N 0.927 123.883 122.820 0.227 0.000 1.883 52 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 52 A C 2.619 180.118 177.584 -0.142 0.000 1.186 52 A CA 1.748 53.683 52.037 -0.169 0.000 0.624 52 A CB -0.769 18.099 19.000 -0.222 0.000 0.822 52 A HN 0.148 nan 8.150 nan 0.000 0.444 53 V N 0.088 119.919 119.914 -0.137 0.000 2.295 53 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 53 V C 2.708 178.808 176.094 0.010 0.000 1.049 53 V CA 2.133 64.381 62.300 -0.086 0.000 1.024 53 V CB -0.829 30.956 31.823 -0.063 0.000 0.648 53 V HN 0.560 nan 8.190 nan 0.000 0.447 54 R N -0.313 120.227 120.500 0.065 0.000 2.105 54 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 54 R C 2.100 178.429 176.300 0.047 0.000 1.135 54 R CA 1.838 57.975 56.100 0.062 0.000 0.967 54 R CB -0.453 29.900 30.300 0.088 0.000 0.861 54 R HN 0.612 nan 8.270 nan 0.000 0.442 55 H N -1.449 117.644 119.070 0.039 0.000 2.556 55 H HA 0.121 4.677 4.556 -0.000 0.000 0.268 55 H C 1.064 176.422 175.328 0.051 0.000 0.996 55 H CA 0.908 57.011 56.048 0.092 0.000 1.157 55 H CB 0.150 29.961 29.762 0.082 0.000 1.355 55 H HN 0.564 nan 8.280 nan 0.000 0.597 56 G N 0.227 109.073 108.800 0.076 0.000 2.143 56 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 56 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 56 G C 1.019 175.927 174.900 0.014 0.000 0.991 56 G CA 0.501 45.617 45.100 0.027 0.000 0.689 56 G HN 0.442 nan 8.290 nan 0.000 0.522 57 L N -0.306 120.898 121.223 -0.032 0.000 2.291 57 L HA 0.075 4.415 4.340 -0.000 0.000 0.214 57 L C 2.660 179.509 176.870 -0.035 0.000 1.120 57 L CA 0.526 55.323 54.840 -0.071 0.000 0.799 57 L CB -0.366 41.549 42.059 -0.241 0.000 0.925 57 L HN 0.279 nan 8.230 nan 0.000 0.446 58 I N -0.003 120.549 120.570 -0.030 0.000 2.480 58 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 58 I C 2.414 178.585 176.117 0.090 0.000 1.124 58 I CA 1.186 62.516 61.300 0.050 0.000 1.444 58 I CB -0.751 37.294 38.000 0.075 0.000 1.098 58 I HN 0.262 nan 8.210 nan 0.000 0.428 59 K N 1.498 121.935 120.400 0.062 0.000 2.288 59 K HA -0.019 4.301 4.320 -0.000 0.000 0.201 59 K C 1.910 178.530 176.600 0.034 0.000 1.048 59 K CA 0.997 57.321 56.287 0.061 0.000 0.956 59 K CB 0.138 32.661 32.500 0.037 0.000 0.746 59 K HN 0.212 nan 8.250 nan 0.000 0.461 60 A N 0.466 123.299 122.820 0.021 0.000 2.206 60 A HA -0.039 4.281 4.320 -0.000 0.000 0.211 60 A C 1.380 178.972 177.584 0.013 0.000 1.158 60 A CA 0.568 52.609 52.037 0.007 0.000 0.761 60 A CB -0.004 19.003 19.000 0.012 0.000 0.801 60 A HN 0.276 nan 8.150 nan 0.000 0.473 61 Q N -0.470 119.345 119.800 0.026 0.000 2.360 61 Q HA 0.179 4.519 4.340 -0.000 0.000 0.202 61 Q C -0.297 175.702 176.000 -0.001 0.000 0.915 61 Q CA 0.388 56.202 55.803 0.018 0.000 0.943 61 Q CB 0.194 28.949 28.738 0.029 0.000 1.064 61 Q HN 0.380 nan 8.270 nan 0.000 0.511 62 V N 2.022 121.941 119.914 0.009 0.000 2.604 62 V HA 0.346 4.466 4.120 -0.000 0.000 0.305 62 V C -2.375 173.716 176.094 -0.004 0.000 1.043 62 V CA -2.318 59.983 62.300 0.003 0.000 0.888 62 V CB 1.918 33.760 31.823 0.032 0.000 0.995 62 V HN -0.058 nan 8.190 nan 0.000 0.429 63 P HA 0.225 nan 4.420 nan 0.000 0.266 63 P C 1.091 178.382 177.300 -0.014 0.000 1.195 63 P CA 0.136 63.226 63.100 -0.017 0.000 0.768 63 P CB 0.665 32.355 31.700 -0.016 0.000 0.838 64 I N 4.578 125.133 120.570 -0.023 0.000 2.151 64 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 64 I C -0.645 175.464 176.117 -0.013 0.000 1.080 64 I CA 1.840 63.127 61.300 -0.022 0.000 1.339 64 I CB -1.591 36.389 38.000 -0.032 0.000 1.039 64 I HN 0.449 nan 8.210 nan 0.000 0.409 65 P HA -0.128 nan 4.420 nan 0.000 0.223 65 P C 0.916 178.215 177.300 -0.001 0.000 1.144 65 P CA 1.129 64.225 63.100 -0.007 0.000 0.783 65 P CB 0.074 31.769 31.700 -0.009 0.000 0.771 66 L N -2.366 118.858 121.223 0.002 0.000 2.910 66 L HA 0.434 4.774 4.340 -0.000 0.000 0.252 66 L C 1.456 178.338 176.870 0.019 0.000 1.195 66 L CA 0.445 55.292 54.840 0.011 0.000 1.003 66 L CB -0.802 41.264 42.059 0.013 0.000 1.328 66 L HN 0.058 nan 8.230 nan 0.000 0.540 67 G N -1.367 107.440 108.800 0.012 0.000 2.157 67 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.248 67 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.248 67 G C 0.652 175.563 174.900 0.018 0.000 0.979 67 G CA -0.005 45.104 45.100 0.015 0.000 0.650 67 G HN 0.634 nan 8.290 nan 0.000 0.529 68 G N -0.978 107.830 108.800 0.014 0.000 2.583 68 G HA2 0.878 4.838 3.960 -0.000 0.000 0.280 68 G HA3 0.878 4.838 3.960 -0.000 0.000 0.280 68 G C 0.297 175.192 174.900 -0.007 0.000 1.376 68 G CA 0.819 45.927 45.100 0.013 0.000 1.043 68 G HN 1.325 nan 8.290 nan 0.000 0.538 72 S N -0.721 114.901 115.700 -0.130 0.000 2.645 72 S HA 0.278 4.748 4.470 -0.000 0.000 0.268 72 S C 0.025 174.671 174.600 0.076 0.000 1.110 72 S CA -0.776 57.446 58.200 0.037 0.000 0.823 72 S CB 0.227 63.510 63.200 0.138 0.000 1.091 72 S HN 0.073 nan 8.310 nan 0.000 0.466 73 L N 1.247 122.496 121.223 0.043 0.000 2.201 73 L HA -0.009 4.331 4.340 -0.000 0.000 0.212 73 L C 2.383 179.259 176.870 0.012 0.000 1.105 73 L CA 0.971 55.832 54.840 0.034 0.000 0.775 73 L CB -0.622 41.454 42.059 0.028 0.000 0.913 73 L HN 0.668 nan 8.230 nan 0.000 0.440 74 V N -0.689 119.196 119.914 -0.048 0.000 2.358 74 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 74 V C 2.328 178.297 176.094 -0.208 0.000 1.047 74 V CA 1.783 63.930 62.300 -0.255 0.000 1.035 74 V CB -0.706 30.855 31.823 -0.436 0.000 0.658 74 V HN 0.432 nan 8.190 nan 0.000 0.452 75 H N -0.014 118.976 119.070 -0.133 0.000 2.353 75 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 75 H C 2.296 177.619 175.328 -0.008 0.000 1.090 75 H CA 1.866 57.874 56.048 -0.067 0.000 1.327 75 H CB -0.120 29.618 29.762 -0.041 0.000 1.383 75 H HN 0.450 nan 8.280 nan 0.000 0.508 76 E N 0.579 120.861 120.200 0.137 0.000 2.110 76 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 76 E C 2.353 179.019 176.600 0.110 0.000 0.988 76 E CA 1.518 57.982 56.400 0.107 0.000 0.804 76 E CB -0.185 29.562 29.700 0.078 0.000 0.745 76 E HN 0.446 nan 8.360 nan 0.000 0.458 77 S N -0.169 115.589 115.700 0.097 0.000 2.368 77 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 77 S C 2.153 176.873 174.600 0.201 0.000 1.029 77 S CA 1.185 59.476 58.200 0.152 0.000 0.988 77 S CB -0.615 62.712 63.200 0.212 0.000 0.838 77 S HN 0.361 nan 8.310 nan 0.000 0.462 78 I N 1.409 122.080 120.570 0.168 0.000 2.179 78 I HA -0.139 4.031 4.170 -0.000 0.000 0.242 78 I C 2.456 178.676 176.117 0.172 0.000 1.088 78 I CA 1.440 62.856 61.300 0.193 0.000 1.357 78 I CB -0.420 37.635 38.000 0.092 0.000 1.051 78 I HN 0.299 nan 8.210 nan 0.000 0.409 79 I N 0.447 121.109 120.570 0.152 0.000 2.226 79 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 79 I C 2.457 178.688 176.117 0.190 0.000 1.100 79 I CA 1.473 62.867 61.300 0.157 0.000 1.374 79 I CB -0.296 37.789 38.000 0.141 0.000 1.057 79 I HN 0.206 nan 8.210 nan 0.000 0.413 80 L N 0.240 121.588 121.223 0.208 0.000 2.046 80 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 80 L C 2.617 179.689 176.870 0.337 0.000 1.077 80 L CA 1.429 56.450 54.840 0.301 0.000 0.747 80 L CB -0.624 41.558 42.059 0.205 0.000 0.896 80 L HN 0.320 nan 8.230 nan 0.000 0.432 81 E N 0.115 120.446 120.200 0.220 0.000 2.058 81 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 81 E C 2.060 178.788 176.600 0.214 0.000 0.997 81 E CA 1.346 57.861 56.400 0.191 0.000 0.801 81 E CB 0.175 29.971 29.700 0.159 0.000 0.746 81 E HN 0.380 nan 8.360 nan 0.000 0.450 82 E N 0.324 120.640 120.200 0.193 0.000 2.077 82 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 82 E C 2.206 178.903 176.600 0.162 0.000 0.989 82 E CA 0.678 57.174 56.400 0.160 0.000 0.800 82 E CB -0.284 29.500 29.700 0.141 0.000 0.746 82 E HN 0.243 nan 8.360 nan 0.000 0.452 83 L N -0.226 121.115 121.223 0.197 0.000 2.017 83 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 83 L C 2.304 179.213 176.870 0.066 0.000 1.073 83 L CA 1.429 56.352 54.840 0.138 0.000 0.745 83 L CB -0.839 41.305 42.059 0.142 0.000 0.894 83 L HN 0.050 nan 8.230 nan 0.000 0.432 84 F N -0.630 119.391 119.950 0.117 0.000 2.365 84 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 84 F C 2.340 178.196 175.800 0.093 0.000 1.090 84 F CA 0.819 58.892 58.000 0.121 0.000 1.408 84 F CB -0.764 38.309 39.000 0.122 0.000 1.060 84 F HN 0.047 nan 8.300 nan 0.000 0.534 85 A N -0.790 122.165 122.820 0.225 0.000 2.172 85 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 85 A C 2.043 179.672 177.584 0.075 0.000 1.154 85 A CA 1.588 53.710 52.037 0.142 0.000 0.701 85 A CB -0.589 18.485 19.000 0.124 0.000 0.789 85 A HN 0.210 nan 8.150 nan 0.000 0.465 86 V N -1.467 118.477 119.914 0.050 0.000 2.840 86 V HA 0.205 4.325 4.120 -0.000 0.000 0.234 86 V C 0.278 176.352 176.094 -0.033 0.000 1.159 86 V CA 1.020 63.318 62.300 -0.004 0.000 1.194 86 V CB 0.372 32.184 31.823 -0.018 0.000 0.971 86 V HN 0.514 nan 8.190 nan 0.000 0.494 87 E N 0.553 120.717 120.200 -0.060 0.000 2.334 87 E HA 0.291 4.641 4.350 -0.000 0.000 0.280 87 E C -2.363 174.122 176.600 -0.192 0.000 0.899 87 E CA -1.588 54.760 56.400 -0.087 0.000 0.813 87 E CB 2.149 31.796 29.700 -0.089 0.000 1.318 87 E HN 0.071 nan 8.360 nan 0.000 0.399 88 P HA -0.025 nan 4.420 nan 0.000 0.223 88 P C 0.261 177.450 177.300 -0.185 0.000 1.151 88 P CA 0.387 63.268 63.100 -0.365 0.000 0.787 88 P CB 0.188 31.954 31.700 0.110 0.000 0.788 89 A N 0.061 122.832 122.820 -0.082 0.000 2.531 89 A HA 0.260 4.580 4.320 -0.000 0.000 0.236 89 A C 1.302 178.916 177.584 0.050 0.000 1.062 89 A CA 1.248 53.266 52.037 -0.032 0.000 0.760 89 A CB -0.948 17.982 19.000 -0.116 0.000 0.995 89 A HN 0.237 nan 8.150 nan 0.000 0.501 90 T N 1.343 116.012 114.554 0.191 0.000 11.905 90 T HA -0.282 4.068 4.350 -0.000 0.000 0.415 90 T C 1.819 176.691 174.700 0.287 0.000 1.473 90 T CA 2.330 64.636 62.100 0.343 0.000 2.431 90 T CB -1.768 67.326 68.868 0.377 0.000 2.843 90 T HN 0.897 nan 8.240 nan 0.000 0.889 91 S N 0.341 116.093 115.700 0.085 0.000 2.383 91 S HA 0.058 4.528 4.470 -0.000 0.000 0.227 91 S C 1.752 176.426 174.600 0.123 0.000 1.026 91 S CA 1.360 59.543 58.200 -0.029 0.000 0.981 91 S CB -0.220 62.665 63.200 -0.524 0.000 0.818 91 S HN 0.528 nan 8.310 nan 0.000 0.472 92 I N 1.948 122.604 120.570 0.144 0.000 2.439 92 I HA -0.095 4.075 4.170 -0.000 0.000 0.251 92 I C 1.983 178.283 176.117 0.303 0.000 1.139 92 I CA 1.278 62.802 61.300 0.373 0.000 1.438 92 I CB -0.659 37.526 38.000 0.309 0.000 1.085 92 I HN 0.148 nan 8.210 nan 0.000 0.427 93 T N 0.774 115.511 114.554 0.305 0.000 2.867 93 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 93 T C 1.988 176.927 174.700 0.398 0.000 1.057 93 T CA 1.736 64.027 62.100 0.319 0.000 1.136 93 T CB -0.274 68.834 68.868 0.400 0.000 0.874 93 T HN 0.302 nan 8.240 nan 0.000 0.466 94 I N 1.683 122.510 120.570 0.429 0.000 2.252 94 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 94 I C 2.693 178.961 176.117 0.251 0.000 1.102 94 I CA 1.023 62.538 61.300 0.358 0.000 1.385 94 I CB -0.583 37.558 38.000 0.235 0.000 1.064 94 I HN 0.173 nan 8.210 nan 0.000 0.414 95 V N -0.623 119.445 119.914 0.257 0.000 2.515 95 V HA -0.118 4.001 4.120 -0.000 0.000 0.250 95 V C 2.601 178.766 176.094 0.117 0.000 1.058 95 V CA 1.479 63.892 62.300 0.189 0.000 1.064 95 V CB -1.293 30.676 31.823 0.243 0.000 0.675 95 V HN 0.308 nan 8.190 nan 0.000 0.461 96 A N 0.784 123.689 122.820 0.142 0.000 1.877 96 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 96 A C 2.371 179.974 177.584 0.031 0.000 1.186 96 A CA 2.702 54.781 52.037 0.069 0.000 0.620 96 A CB -1.394 17.650 19.000 0.073 0.000 0.822 96 A HN 0.541 nan 8.150 nan 0.000 0.443 97 T N 0.146 114.758 114.554 0.097 0.000 2.746 97 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 97 T C 2.196 176.871 174.700 -0.042 0.000 1.039 97 T CA 1.508 63.650 62.100 0.071 0.000 1.142 97 T CB -0.422 68.602 68.868 0.259 0.000 0.866 97 T HN 0.599 nan 8.240 nan 0.000 0.444 98 A N 1.122 123.943 122.820 0.001 0.000 1.933 98 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 98 A C 2.293 179.811 177.584 -0.110 0.000 1.175 98 A CA 1.098 53.107 52.037 -0.048 0.000 0.628 98 A CB -0.811 18.191 19.000 0.003 0.000 0.814 98 A HN 0.474 nan 8.150 nan 0.000 0.444 99 L N -0.719 120.432 121.223 -0.119 0.000 2.027 99 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 99 L C 2.631 179.359 176.870 -0.235 0.000 1.074 99 L CA 1.608 56.323 54.840 -0.207 0.000 0.745 99 L CB -0.857 41.059 42.059 -0.240 0.000 0.898 99 L HN 0.475 nan 8.230 nan 0.000 0.433 100 G N 0.042 108.726 108.800 -0.193 0.000 2.462 100 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 100 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 100 G C 0.812 175.570 174.900 -0.236 0.000 1.121 100 G CA 0.238 45.221 45.100 -0.195 0.000 0.758 100 G HN 0.121 nan 8.290 nan 0.000 0.559 104 V N 0.830 120.671 119.914 -0.122 0.000 2.343 104 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 104 V C 2.185 178.247 176.094 -0.054 0.000 1.051 104 V CA 1.794 64.046 62.300 -0.081 0.000 1.036 104 V CB -0.644 31.142 31.823 -0.062 0.000 0.654 104 V HN 0.221 nan 8.190 nan 0.000 0.451 105 I N -0.401 120.128 120.570 -0.068 0.000 2.361 105 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 105 I C 2.121 178.207 176.117 -0.052 0.000 1.133 105 I CA 1.551 62.820 61.300 -0.051 0.000 1.413 105 I CB -0.214 37.749 38.000 -0.060 0.000 1.073 105 I HN 0.271 nan 8.210 nan 0.000 0.424 106 L N 0.344 121.525 121.223 -0.070 0.000 2.375 106 L HA 0.006 4.346 4.340 -0.000 0.000 0.215 106 L C 1.703 178.530 176.870 -0.072 0.000 1.108 106 L CA -0.306 54.489 54.840 -0.076 0.000 0.830 106 L CB -0.426 41.572 42.059 -0.101 0.000 0.959 106 L HN 0.463 nan 8.230 nan 0.000 0.457 107 C N 0.049 119.310 119.300 -0.066 0.000 2.705 107 C HA 0.089 4.549 4.460 -0.000 0.000 0.365 107 C C 1.114 176.081 174.990 -0.039 0.000 1.353 107 C CA -0.694 58.290 59.018 -0.058 0.000 2.339 107 C CB 0.180 27.886 27.740 -0.056 0.000 2.576 107 C HN 0.552 nan 8.230 nan 0.000 0.716 108 D N 0.606 120.986 120.400 -0.033 0.000 3.058 108 D HA 0.122 4.762 4.640 -0.000 0.000 0.272 108 D C -0.135 176.160 176.300 -0.008 0.000 1.350 108 D CA 0.169 54.157 54.000 -0.021 0.000 0.863 108 D CB -0.013 40.773 40.800 -0.023 0.000 1.064 108 D HN 0.503 nan 8.370 nan 0.000 0.488 109 S N 0.871 116.570 115.700 -0.001 0.000 2.542 109 S HA 0.383 4.853 4.470 -0.000 0.000 0.245 109 S C -1.937 172.679 174.600 0.026 0.000 1.325 109 S CA -1.320 56.888 58.200 0.014 0.000 1.176 109 S CB 1.520 64.731 63.200 0.019 0.000 1.045 109 S HN -0.174 nan 8.310 nan 0.000 0.481 110 P HA -0.168 nan 4.420 nan 0.000 0.216 110 P C 1.755 179.072 177.300 0.027 0.000 1.153 110 P CA 1.526 64.638 63.100 0.020 0.000 0.858 110 P CB 0.049 31.756 31.700 0.012 0.000 0.789 111 S N -1.271 114.445 115.700 0.027 0.000 2.382 111 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 111 S C 1.906 176.530 174.600 0.040 0.000 1.027 111 S CA 1.017 59.230 58.200 0.022 0.000 0.991 111 S CB -1.498 61.714 63.200 0.020 0.000 0.823 111 S HN -0.025 nan 8.310 nan 0.000 0.469 112 L N 1.625 122.900 121.223 0.087 0.000 2.109 112 L HA 0.056 4.396 4.340 -0.000 0.000 0.207 112 L C 2.758 179.774 176.870 0.242 0.000 1.086 112 L CA 1.655 56.615 54.840 0.201 0.000 0.760 112 L CB -0.758 41.408 42.059 0.179 0.000 0.910 112 L HN 0.363 nan 8.230 nan 0.000 0.437 113 Q N -1.110 118.770 119.800 0.133 0.000 2.046 113 Q HA -0.211 4.129 4.340 -0.000 0.000 0.200 113 Q C 2.113 178.174 176.000 0.102 0.000 0.975 113 Q CA 1.391 57.265 55.803 0.118 0.000 0.836 113 Q CB -0.293 28.481 28.738 0.060 0.000 0.896 113 Q HN 0.438 nan 8.270 nan 0.000 0.428 114 E N 1.412 121.644 120.200 0.054 0.000 2.085 114 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 114 E C 1.892 178.488 176.600 -0.006 0.000 0.994 114 E CA 1.174 57.589 56.400 0.025 0.000 0.801 114 E CB 0.068 29.772 29.700 0.006 0.000 0.743 114 E HN 0.202 nan 8.360 nan 0.000 0.453 115 K N -0.753 119.605 120.400 -0.070 0.000 2.062 115 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 115 K C 1.921 178.340 176.600 -0.302 0.000 1.051 115 K CA 1.136 57.273 56.287 -0.249 0.000 0.941 115 K CB -0.131 32.098 32.500 -0.451 0.000 0.719 115 K HN 0.015 nan 8.250 nan 0.000 0.440 116 F N 0.661 120.657 119.950 0.077 0.000 2.664 116 F HA 0.135 4.662 4.527 -0.000 0.000 0.296 116 F C 1.613 177.545 175.800 0.220 0.000 1.125 116 F CA 0.340 58.414 58.000 0.124 0.000 1.444 116 F CB 0.210 39.261 39.000 0.085 0.000 1.114 116 F HN -0.058 nan 8.300 nan 0.000 0.576 117 L N -0.494 120.919 121.223 0.316 0.000 2.529 117 L HA 0.017 4.357 4.340 -0.000 0.000 0.223 117 L C 2.302 179.360 176.870 0.314 0.000 1.113 117 L CA 0.319 55.364 54.840 0.341 0.000 0.861 117 L CB -0.357 41.809 42.059 0.179 0.000 1.012 117 L HN 0.046 nan 8.230 nan 0.000 0.461 118 K N 1.579 122.083 120.400 0.174 0.000 2.059 118 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 118 K C -0.562 176.070 176.600 0.054 0.000 1.050 118 K CA 1.843 58.182 56.287 0.087 0.000 0.927 118 K CB -0.715 31.799 32.500 0.023 0.000 0.714 118 K HN 0.175 nan 8.250 nan 0.000 0.447 119 P HA -0.132 nan 4.420 nan 0.000 0.230 119 P C 0.608 177.724 177.300 -0.307 0.000 1.158 119 P CA 1.166 64.155 63.100 -0.185 0.000 0.769 119 P CB 0.000 31.527 31.700 -0.289 0.000 0.807 120 F N 0.205 120.203 119.950 0.080 0.000 2.619 120 F HA 0.176 4.703 4.527 -0.000 0.000 0.293 120 F C 2.216 178.047 175.800 0.053 0.000 1.119 120 F CA 0.437 58.486 58.000 0.082 0.000 1.445 120 F CB -0.521 38.532 39.000 0.087 0.000 1.119 120 F HN -0.170 nan 8.300 nan 0.000 0.573 121 I N -2.636 118.037 120.570 0.171 0.000 3.956 121 I HA 0.157 4.327 4.170 -0.000 0.000 0.333 121 I C 1.930 178.077 176.117 0.050 0.000 1.302 121 I CA 0.530 61.891 61.300 0.101 0.000 1.122 121 I CB -0.408 37.644 38.000 0.086 0.000 1.013 121 I HN 0.019 nan 8.210 nan 0.000 0.405 122 S N 1.476 117.194 115.700 0.030 0.000 2.406 122 S HA 0.104 4.574 4.470 -0.000 0.000 0.228 122 S C 1.875 176.478 174.600 0.004 0.000 1.020 122 S CA 0.859 59.063 58.200 0.006 0.000 0.965 122 S CB -0.678 62.514 63.200 -0.013 0.000 0.798 122 S HN 0.888 nan 8.310 nan 0.000 0.488 123 G N 1.410 110.216 108.800 0.010 0.000 2.132 123 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.234 123 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.234 123 G C -0.272 174.629 174.900 0.002 0.000 0.989 123 G CA 0.274 45.378 45.100 0.007 0.000 0.676 123 G HN 0.975 nan 8.290 nan 0.000 0.522 124 E N -1.051 119.148 120.200 -0.002 0.000 2.392 124 E HA 0.710 5.060 4.350 -0.000 0.000 0.269 124 E C 0.779 177.383 176.600 0.008 0.000 0.924 124 E CA -0.640 55.760 56.400 -0.001 0.000 0.784 124 E CB 1.713 31.408 29.700 -0.008 0.000 1.292 124 E HN 1.736 nan 8.360 nan 0.000 0.447 125 G N 1.239 110.049 108.800 0.015 0.000 2.697 125 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.240 125 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.240 125 G C -0.633 174.334 174.900 0.111 0.000 1.346 125 G CA 0.194 45.316 45.100 0.037 0.000 0.887 125 G HN 0.591 nan 8.290 nan 0.000 0.569 126 E N 1.507 121.824 120.200 0.196 0.000 3.588 126 E HA 0.386 4.736 4.350 -0.000 0.000 0.213 126 E C -2.263 174.672 176.600 0.558 0.000 1.168 126 E CA -1.296 55.396 56.400 0.487 0.000 1.254 126 E CB 1.258 31.210 29.700 0.420 0.000 1.302 126 E HN 0.505 nan 8.360 nan 0.000 0.429 127 P HA 0.019 nan 4.420 nan 0.000 0.266 127 P C -0.677 176.873 177.300 0.416 0.000 1.215 127 P CA -0.331 62.815 63.100 0.078 0.000 0.763 127 P CB 0.853 32.227 31.700 -0.544 0.000 0.806 128 L N 3.900 125.323 121.223 0.334 0.000 2.322 128 L HA 0.675 5.015 4.340 -0.000 0.000 0.281 128 L C 0.198 177.308 176.870 0.401 0.000 1.014 128 L CA -0.640 54.369 54.840 0.281 0.000 0.815 128 L CB 1.393 43.389 42.059 -0.105 0.000 1.247 128 L HN 0.469 nan 8.230 nan 0.000 0.421 129 A N 2.366 125.366 122.820 0.300 0.000 2.354 129 A HA 0.918 5.238 4.320 -0.000 0.000 0.321 129 A C -0.789 176.801 177.584 0.009 0.000 1.125 129 A CA -0.482 51.615 52.037 0.100 0.000 0.799 129 A CB 1.760 20.620 19.000 -0.233 0.000 1.293 129 A HN 0.595 nan 8.150 nan 0.000 0.452 130 S N 0.564 116.248 115.700 -0.027 0.000 2.562 130 S HA 0.552 5.022 4.470 -0.000 0.000 0.274 130 S C -1.152 173.409 174.600 -0.065 0.000 1.160 130 S CA -0.522 57.653 58.200 -0.041 0.000 0.933 130 S CB 0.704 63.895 63.200 -0.015 0.000 1.100 130 S HN 0.886 nan 8.310 nan 0.000 0.468 134 S N 2.290 118.061 115.700 0.118 0.000 2.558 134 S HA 0.155 4.625 4.470 -0.000 0.000 0.287 134 S C -0.006 174.623 174.600 0.049 0.000 1.321 134 S CA 0.495 58.755 58.200 0.101 0.000 1.048 134 S CB 0.843 64.194 63.200 0.252 0.000 0.844 134 S HN 0.335 nan 8.310 nan 0.000 0.512 135 E N 1.966 122.191 120.200 0.042 0.000 2.393 135 E HA 0.253 4.603 4.350 -0.000 0.000 0.273 135 E C -1.886 174.722 176.600 0.014 0.000 0.918 135 E CA -2.150 54.251 56.400 0.002 0.000 0.773 135 E CB 1.352 31.033 29.700 -0.032 0.000 1.275 135 E HN 0.267 nan 8.360 nan 0.000 0.451 136 P HA -0.167 nan 4.420 nan 0.000 0.219 136 P C 0.175 177.460 177.300 -0.025 0.000 1.146 136 P CA 1.387 64.409 63.100 -0.129 0.000 0.808 136 P CB 0.177 31.722 31.700 -0.258 0.000 0.779 137 N N -0.791 117.909 118.700 0.000 0.000 2.336 137 N HA 0.217 4.957 4.740 -0.000 0.000 0.189 137 N C 0.704 176.236 175.510 0.037 0.000 1.113 137 N CA 0.260 53.321 53.050 0.018 0.000 0.858 137 N CB 0.240 38.738 38.487 0.018 0.000 0.970 137 N HN 0.164 nan 8.380 nan 0.000 0.471 138 G N 0.242 109.073 108.800 0.052 0.000 2.663 138 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 138 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 138 G C 0.193 175.117 174.900 0.041 0.000 1.288 138 G CA -0.152 44.981 45.100 0.055 0.000 0.836 138 G HN 0.158 nan 8.290 nan 0.000 0.584 139 T N -3.191 111.386 114.554 0.038 0.000 3.186 139 T HA 0.596 4.946 4.350 -0.000 0.000 0.292 139 T C 2.146 176.942 174.700 0.161 0.000 0.915 139 T CA 1.416 63.551 62.100 0.057 0.000 0.902 139 T CB 0.446 69.266 68.868 -0.080 0.000 1.192 139 T HN 2.120 nan 8.240 nan 0.000 0.563 140 A N 2.766 125.644 122.820 0.098 0.000 1.978 140 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 140 A C 1.597 179.285 177.584 0.174 0.000 1.170 140 A CA 1.641 53.742 52.037 0.107 0.000 0.636 140 A CB -0.753 18.270 19.000 0.039 0.000 0.810 140 A HN 0.642 nan 8.150 nan 0.000 0.448 141 N N -0.438 118.362 118.700 0.166 0.000 2.328 141 N HA 0.085 4.825 4.740 -0.000 0.000 0.247 141 N C 0.898 176.501 175.510 0.154 0.000 1.165 141 N CA 0.112 53.234 53.050 0.121 0.000 0.873 141 N CB 0.182 38.707 38.487 0.063 0.000 1.125 141 N HN 0.823 nan 8.380 nan 0.000 0.513 142 W N 0.094 121.397 121.300 0.005 0.000 2.421 142 W HA 0.024 4.684 4.660 -0.000 0.000 0.270 142 W C -0.160 176.365 176.519 0.011 0.000 1.233 142 W CA 0.414 57.761 57.345 0.005 0.000 1.226 142 W CB -0.570 28.899 29.460 0.015 0.000 1.121 142 W HN 0.102 nan 8.180 nan 0.000 0.579 143 L N 1.165 122.076 121.223 -0.519 0.000 2.910 143 L HA 0.228 4.568 4.340 -0.000 0.000 0.252 143 L C 1.037 177.753 176.870 -0.257 0.000 1.195 143 L CA -0.105 54.392 54.840 -0.571 0.000 1.003 143 L CB -0.325 41.263 42.059 -0.785 0.000 1.328 143 L HN -0.134 nan 8.230 nan 0.000 0.540 144 Q N 2.576 122.293 119.800 -0.138 0.000 2.281 144 Q HA 0.051 4.391 4.340 -0.000 0.000 0.267 144 Q C 0.074 176.031 176.000 -0.072 0.000 1.053 144 Q CA -0.031 55.724 55.803 -0.080 0.000 0.905 144 Q CB 0.811 29.529 28.738 -0.034 0.000 1.195 144 Q HN 0.104 nan 8.270 nan 0.000 0.398 145 K N 2.798 123.156 120.400 -0.071 0.000 2.451 145 K HA 0.079 4.399 4.320 -0.000 0.000 0.280 145 K C 0.637 177.215 176.600 -0.037 0.000 1.020 145 K CA 1.192 57.446 56.287 -0.056 0.000 1.008 145 K CB 0.067 32.537 32.500 -0.051 0.000 0.917 145 K HN 0.888 nan 8.250 nan 0.000 0.478 146 G N 2.302 111.084 108.800 -0.029 0.000 2.176 146 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 146 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 146 G C 0.329 175.221 174.900 -0.013 0.000 0.979 146 G CA -0.054 45.035 45.100 -0.018 0.000 0.641 146 G HN 0.962 nan 8.290 nan 0.000 0.530 147 G N -0.293 108.498 108.800 -0.015 0.000 2.522 147 G HA2 0.633 4.593 3.960 -0.000 0.000 0.304 147 G HA3 0.633 4.593 3.960 -0.000 0.000 0.304 147 G C -0.663 174.239 174.900 0.004 0.000 1.210 147 G CA -0.404 44.694 45.100 -0.003 0.000 0.960 147 G HN 0.051 nan 8.290 nan 0.000 0.497 148 P HA 0.099 nan 4.420 nan 0.000 0.218 148 P C 1.164 178.481 177.300 0.029 0.000 1.149 148 P CA 1.578 64.691 63.100 0.021 0.000 0.817 148 P CB -0.014 31.701 31.700 0.025 0.000 0.785 149 G N -0.899 107.925 108.800 0.040 0.000 2.828 149 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.463 149 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.463 149 G C -0.586 174.366 174.900 0.087 0.000 1.394 149 G CA -0.811 44.327 45.100 0.063 0.000 0.862 149 G HN 0.232 nan 8.290 nan 0.000 0.540 150 L N 0.387 121.684 121.223 0.124 0.000 2.543 150 L HA 0.039 4.379 4.340 -0.000 0.000 0.285 150 L C 1.696 178.591 176.870 0.041 0.000 1.236 150 L CA 0.160 55.046 54.840 0.076 0.000 0.871 150 L CB 0.426 42.526 42.059 0.067 0.000 1.121 150 L HN 0.593 nan 8.230 nan 0.000 0.501 151 Q N 0.746 120.559 119.800 0.021 0.000 2.360 151 Q HA 0.094 4.434 4.340 -0.000 0.000 0.202 151 Q C -0.017 175.997 176.000 0.023 0.000 0.915 151 Q CA 0.291 56.109 55.803 0.025 0.000 0.943 151 Q CB 0.341 29.094 28.738 0.025 0.000 1.064 151 Q HN 0.602 nan 8.270 nan 0.000 0.511 152 T N 2.195 116.752 114.554 0.006 0.000 2.781 152 T HA 0.303 4.653 4.350 -0.000 0.000 0.305 152 T C 0.189 174.881 174.700 -0.013 0.000 1.001 152 T CA -0.277 61.820 62.100 -0.005 0.000 0.950 152 T CB 0.829 69.672 68.868 -0.043 0.000 0.955 152 T HN 0.181 nan 8.240 nan 0.000 0.471 153 T N 0.398 114.957 114.554 0.009 0.000 2.945 153 T HA 0.867 5.217 4.350 -0.000 0.000 0.286 153 T C -0.435 174.287 174.700 0.036 0.000 1.025 153 T CA -1.050 61.066 62.100 0.026 0.000 1.039 153 T CB 1.908 70.803 68.868 0.045 0.000 1.068 153 T HN 0.575 nan 8.240 nan 0.000 0.497 154 A N 1.944 124.815 122.820 0.086 0.000 2.449 154 A HA 0.855 5.175 4.320 -0.000 0.000 0.302 154 A C -0.386 177.375 177.584 0.294 0.000 1.048 154 A CA -1.304 50.839 52.037 0.177 0.000 0.708 154 A CB 1.390 20.483 19.000 0.154 0.000 1.274 154 A HN 1.148 nan 8.150 nan 0.000 0.410 155 R N 1.286 121.951 120.500 0.275 0.000 2.673 155 R HA 0.614 4.954 4.340 -0.000 0.000 0.281 155 R C -1.001 175.227 176.300 -0.120 0.000 0.991 155 R CA -0.816 55.356 56.100 0.120 0.000 0.896 155 R CB 1.789 32.101 30.300 0.020 0.000 1.201 155 R HN 0.553 nan 8.270 nan 0.000 0.457 156 K N 2.557 122.598 120.400 -0.598 0.000 2.316 156 K HA 0.234 4.554 4.320 -0.000 0.000 0.289 156 K C -1.050 175.253 176.600 -0.495 0.000 1.070 156 K CA -0.481 55.179 56.287 -1.044 0.000 0.928 156 K CB 1.128 32.708 32.500 -1.534 0.000 1.039 156 K HN 0.479 nan 8.250 nan 0.000 0.480 157 V N 5.098 124.796 119.914 -0.360 0.000 2.289 157 V HA 0.380 4.500 4.120 -0.000 0.000 0.272 157 V C 0.688 176.687 176.094 -0.157 0.000 1.026 157 V CA 0.075 62.260 62.300 -0.192 0.000 0.807 157 V CB 0.098 31.863 31.823 -0.096 0.000 1.044 157 V HN 1.192 nan 8.190 nan 0.000 0.443 158 G N 5.114 113.808 108.800 -0.177 0.000 2.509 158 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.256 158 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.256 158 G C 0.453 175.251 174.900 -0.170 0.000 1.152 158 G CA 0.333 45.352 45.100 -0.134 0.000 0.951 158 G HN 1.002 nan 8.290 nan 0.000 0.559 159 N N 2.426 121.074 118.700 -0.088 0.000 2.327 159 N HA 0.221 4.961 4.740 -0.000 0.000 0.231 159 N C 0.361 175.906 175.510 0.058 0.000 1.130 159 N CA 1.086 54.108 53.050 -0.047 0.000 0.845 159 N CB 0.083 38.574 38.487 0.007 0.000 1.073 159 N HN 1.115 nan 8.380 nan 0.000 0.496 160 E N -1.435 118.764 120.200 -0.001 0.000 2.449 160 E HA 0.442 4.792 4.350 -0.000 0.000 0.278 160 E C -1.643 174.947 176.600 -0.016 0.000 0.992 160 E CA -1.006 55.470 56.400 0.127 0.000 0.807 160 E CB 0.679 30.482 29.700 0.171 0.000 1.350 160 E HN 0.008 nan 8.360 nan 0.000 0.462 161 W N 0.493 121.836 121.300 0.071 0.000 2.689 161 W HA 0.554 5.214 4.660 -0.000 0.000 0.340 161 W C -0.956 175.532 176.519 -0.052 0.000 1.060 161 W CA -0.666 56.692 57.345 0.023 0.000 1.218 161 W CB 2.097 31.583 29.460 0.043 0.000 1.410 161 W HN 0.279 nan 8.180 nan 0.000 0.528 162 V N 4.700 124.682 119.914 0.112 0.000 2.384 162 V HA 0.406 4.526 4.120 -0.000 0.000 0.287 162 V C -0.062 176.076 176.094 0.073 0.000 1.020 162 V CA -0.956 61.311 62.300 -0.055 0.000 0.850 162 V CB 0.804 32.496 31.823 -0.218 0.000 0.987 162 V HN 0.373 nan 8.190 nan 0.000 0.436 163 I N 3.636 124.274 120.570 0.113 0.000 2.385 163 I HA 0.556 4.726 4.170 -0.000 0.000 0.294 163 I C 0.094 176.279 176.117 0.114 0.000 0.988 163 I CA 0.134 61.466 61.300 0.053 0.000 1.265 163 I CB 1.828 39.737 38.000 -0.153 0.000 1.388 163 I HN 0.586 nan 8.210 nan 0.000 0.480 164 S N 3.302 119.047 115.700 0.075 0.000 2.575 164 S HA 0.891 5.361 4.470 -0.000 0.000 0.278 164 S C -0.173 174.488 174.600 0.101 0.000 1.139 164 S CA -0.680 57.591 58.200 0.119 0.000 0.954 164 S CB 2.085 65.335 63.200 0.083 0.000 1.054 164 S HN 1.137 nan 8.310 nan 0.000 0.483 165 G N 2.040 110.927 108.800 0.146 0.000 2.357 165 G HA2 0.320 4.280 3.960 -0.000 0.000 0.289 165 G HA3 0.320 4.280 3.960 -0.000 0.000 0.289 165 G C -2.310 172.683 174.900 0.155 0.000 1.302 165 G CA -0.887 44.283 45.100 0.116 0.000 0.936 165 G HN 0.589 nan 8.290 nan 0.000 0.513 166 E N -0.082 120.185 120.200 0.111 0.000 2.266 166 E HA 0.610 4.960 4.350 -0.000 0.000 0.268 166 E C -0.842 175.816 176.600 0.096 0.000 0.879 166 E CA -1.037 55.422 56.400 0.098 0.000 0.762 166 E CB 2.336 32.107 29.700 0.119 0.000 1.199 166 E HN 0.269 nan 8.360 nan 0.000 0.422 167 K N 1.555 122.005 120.400 0.084 0.000 2.328 167 K HA 0.636 4.956 4.320 -0.000 0.000 0.246 167 K C -1.257 175.329 176.600 -0.022 0.000 0.955 167 K CA -1.036 55.276 56.287 0.041 0.000 0.817 167 K CB 2.223 34.774 32.500 0.085 0.000 1.208 167 K HN 0.350 nan 8.250 nan 0.000 0.432 168 L N 0.897 122.063 121.223 -0.095 0.000 2.482 168 L HA 0.403 4.743 4.340 -0.000 0.000 0.263 168 L C -1.000 175.754 176.870 -0.192 0.000 0.957 168 L CA 0.275 54.920 54.840 -0.326 0.000 0.836 168 L CB 1.287 42.980 42.059 -0.611 0.000 1.324 168 L HN 0.866 nan 8.230 nan 0.000 0.406 169 W N 0.853 122.118 121.300 -0.058 0.000 0.689 169 W HA -0.205 4.455 4.660 -0.000 0.000 0.221 169 W C -1.589 174.914 176.519 -0.027 0.000 0.935 169 W CA 0.101 57.425 57.345 -0.035 0.000 0.344 169 W CB -2.000 27.450 29.460 -0.017 0.000 1.932 169 W HN 0.397 nan 8.180 nan 0.000 1.135 170 P HA 0.122 nan 4.420 nan 0.000 0.260 170 P C 0.156 177.470 177.300 0.024 0.000 1.185 170 P CA 0.999 64.152 63.100 0.089 0.000 0.763 170 P CB 0.704 32.438 31.700 0.056 0.000 0.776 171 S N 3.979 119.689 115.700 0.017 0.000 2.549 171 S HA 0.007 4.477 4.470 -0.000 0.000 0.286 171 S C 0.908 175.433 174.600 -0.125 0.000 1.314 171 S CA -0.248 57.917 58.200 -0.058 0.000 1.062 171 S CB -0.258 62.934 63.200 -0.014 0.000 0.865 171 S HN 0.598 nan 8.310 nan 0.000 0.498 172 N N 0.417 118.951 118.700 -0.277 0.000 2.678 172 N HA -0.254 4.486 4.740 -0.000 0.000 0.250 172 N C 1.202 176.635 175.510 -0.129 0.000 1.136 172 N CA 1.147 54.018 53.050 -0.299 0.000 0.757 172 N CB -2.133 36.212 38.487 -0.237 0.000 1.135 172 N HN 0.795 nan 8.380 nan 0.000 0.565 173 S N -0.623 115.028 115.700 -0.082 0.000 2.374 173 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 173 S C 1.876 176.505 174.600 0.049 0.000 1.037 173 S CA 1.351 59.546 58.200 -0.008 0.000 1.024 173 S CB -0.748 62.442 63.200 -0.016 0.000 0.861 173 S HN 0.569 nan 8.310 nan 0.000 0.456 174 G N 0.570 109.395 108.800 0.042 0.000 3.141 174 G HA2 0.495 4.455 3.960 -0.000 0.000 0.218 174 G HA3 0.495 4.455 3.960 -0.000 0.000 0.218 174 G C 0.846 175.877 174.900 0.219 0.000 1.170 174 G CA 0.080 45.278 45.100 0.163 0.000 0.769 174 G HN 1.167 nan 8.290 nan 0.000 0.546 175 G N -0.842 108.010 108.800 0.086 0.000 2.697 175 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.240 175 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.240 175 G C 0.671 175.625 174.900 0.091 0.000 1.346 175 G CA 0.094 45.198 45.100 0.008 0.000 0.887 175 G HN 0.266 nan 8.290 nan 0.000 0.569 176 W N -0.063 121.371 121.300 0.224 0.000 2.436 176 W HA 0.202 4.861 4.660 -0.000 0.000 0.284 176 W C 2.130 178.687 176.519 0.064 0.000 1.225 176 W CA 1.187 58.600 57.345 0.114 0.000 1.271 176 W CB 0.034 29.462 29.460 -0.054 0.000 1.114 176 W HN 0.670 nan 8.180 nan 0.000 0.559 177 D N -3.335 117.235 120.400 0.282 0.000 2.501 177 D HA -0.032 4.608 4.640 -0.000 0.000 0.224 177 D C 0.171 176.615 176.300 0.239 0.000 1.202 177 D CA -0.707 53.395 54.000 0.170 0.000 0.829 177 D CB -0.974 39.921 40.800 0.158 0.000 1.023 177 D HN 0.032 nan 8.370 nan 0.000 0.499 178 Y N 0.769 121.158 120.300 0.148 0.000 4.604 178 Y HA -0.287 4.263 4.550 -0.000 0.000 0.230 178 Y C 0.629 176.631 175.900 0.171 0.000 1.066 178 Y CA 0.733 58.908 58.100 0.126 0.000 1.990 178 Y CB -2.268 36.244 38.460 0.086 0.000 1.619 178 Y HN 0.482 nan 8.280 nan 0.000 0.649 179 K N 0.318 120.893 120.400 0.291 0.000 2.681 179 K HA 0.542 4.862 4.320 -0.000 0.000 0.211 179 K C 0.770 177.422 176.600 0.087 0.000 1.075 179 K CA 0.394 56.797 56.287 0.194 0.000 1.141 179 K CB 0.433 33.020 32.500 0.144 0.000 0.896 179 K HN 0.521 nan 8.250 nan 0.000 0.470 180 G N 0.239 109.123 108.800 0.141 0.000 2.712 180 G HA2 0.097 4.057 3.960 -0.000 0.000 0.686 180 G HA3 0.097 4.057 3.960 -0.000 0.000 0.686 180 G C -0.548 174.406 174.900 0.090 0.000 1.181 180 G CA -0.642 44.490 45.100 0.053 0.000 0.762 180 G HN 0.499 nan 8.290 nan 0.000 0.641 181 A N 0.752 123.624 122.820 0.087 0.000 2.351 181 A HA 0.651 4.971 4.320 -0.000 0.000 0.257 181 A C 1.212 178.874 177.584 0.129 0.000 1.087 181 A CA 0.821 52.910 52.037 0.085 0.000 0.798 181 A CB 0.315 19.359 19.000 0.072 0.000 1.033 181 A HN 0.869 nan 8.150 nan 0.000 0.488 182 D N -0.903 119.598 120.400 0.168 0.000 2.228 182 D HA 0.044 4.684 4.640 -0.000 0.000 0.203 182 D C 0.033 176.502 176.300 0.282 0.000 0.988 182 D CA 1.689 55.804 54.000 0.193 0.000 0.864 182 D CB -0.087 40.786 40.800 0.122 0.000 0.928 182 D HN 0.270 nan 8.370 nan 0.000 0.469 183 L N -0.990 120.420 121.223 0.312 0.000 2.588 183 L HA 0.606 4.946 4.340 -0.000 0.000 0.263 183 L C -2.010 174.921 176.870 0.101 0.000 0.935 183 L CA -0.766 54.219 54.840 0.242 0.000 0.891 183 L CB 1.759 44.024 42.059 0.343 0.000 1.318 183 L HN -0.160 nan 8.230 nan 0.000 0.409 184 A N 3.773 126.613 122.820 0.033 0.000 2.374 184 A HA 0.720 5.040 4.320 -0.000 0.000 0.305 184 A C -1.055 176.487 177.584 -0.070 0.000 1.053 184 A CA -0.457 51.579 52.037 -0.002 0.000 0.726 184 A CB 1.286 20.318 19.000 0.053 0.000 1.229 184 A HN 0.735 nan 8.150 nan 0.000 0.431 185 C N 3.081 122.323 119.300 -0.097 0.000 2.203 185 C HA 0.478 4.938 4.460 -0.000 0.000 0.325 185 C C 0.426 175.353 174.990 -0.105 0.000 1.156 185 C CA -0.639 58.298 59.018 -0.136 0.000 1.597 185 C CB -0.687 26.960 27.740 -0.155 0.000 2.148 185 C HN 0.570 nan 8.230 nan 0.000 0.472 186 V N 5.078 124.916 119.914 -0.127 0.000 2.408 186 V HA 0.180 4.300 4.120 -0.000 0.000 0.267 186 V C 0.315 176.320 176.094 -0.149 0.000 1.047 186 V CA -0.107 62.105 62.300 -0.147 0.000 0.937 186 V CB 0.793 32.455 31.823 -0.268 0.000 0.999 186 V HN 0.640 nan 8.190 nan 0.000 0.472 187 V N 5.172 125.025 119.914 -0.101 0.000 2.432 187 V HA 0.334 4.454 4.120 -0.000 0.000 0.271 187 V C 0.225 176.261 176.094 -0.096 0.000 1.046 187 V CA -0.135 62.127 62.300 -0.063 0.000 0.945 187 V CB 0.707 32.542 31.823 0.019 0.000 0.992 187 V HN 1.039 nan 8.190 nan 0.000 0.471 188 C N 4.412 123.669 119.300 -0.071 0.000 2.913 188 C HA 0.695 5.155 4.460 -0.000 0.000 0.322 188 C C 0.147 175.146 174.990 0.015 0.000 1.292 188 C CA -1.152 57.831 59.018 -0.058 0.000 1.649 188 C CB 1.970 29.649 27.740 -0.101 0.000 2.139 188 C HN 0.932 nan 8.230 nan 0.000 0.475 189 R N 0.712 121.232 120.500 0.033 0.000 2.338 189 R HA 0.612 4.952 4.340 -0.000 0.000 0.317 189 R C -1.145 175.191 176.300 0.060 0.000 0.968 189 R CA -0.222 55.914 56.100 0.059 0.000 0.849 189 R CB 0.819 31.159 30.300 0.066 0.000 1.128 189 R HN 0.641 nan 8.270 nan 0.000 0.448 190 V N 3.637 123.597 119.914 0.076 0.000 2.529 190 V HA 0.140 4.260 4.120 -0.000 0.000 0.292 190 V C 0.083 176.240 176.094 0.104 0.000 1.028 190 V CA 0.546 62.927 62.300 0.135 0.000 1.074 190 V CB 1.101 33.030 31.823 0.176 0.000 0.958 190 V HN 0.804 nan 8.190 nan 0.000 0.481 191 S N 2.566 118.330 115.700 0.107 0.000 2.599 191 S HA 0.296 4.765 4.470 -0.000 0.000 0.269 191 S C 0.140 174.774 174.600 0.057 0.000 1.135 191 S CA -0.747 57.494 58.200 0.068 0.000 1.027 191 S CB 1.259 64.490 63.200 0.052 0.000 1.129 191 S HN 0.801 nan 8.310 nan 0.000 0.458 192 D N 2.317 122.739 120.400 0.038 0.000 2.310 192 D HA 0.076 4.716 4.640 -0.000 0.000 0.212 192 D C 0.064 176.373 176.300 0.014 0.000 0.965 192 D CA 0.991 55.000 54.000 0.015 0.000 0.879 192 D CB 0.195 40.995 40.800 -0.000 0.000 0.921 192 D HN 0.509 nan 8.370 nan 0.000 0.510 193 D N -1.298 119.114 120.400 0.020 0.000 2.319 193 D HA 0.088 4.728 4.640 -0.000 0.000 0.237 193 D C -2.013 174.301 176.300 0.022 0.000 1.353 193 D CA -1.825 52.186 54.000 0.018 0.000 0.992 193 D CB 1.411 42.218 40.800 0.012 0.000 1.368 193 D HN -0.194 nan 8.370 nan 0.000 0.564 194 P HA -0.152 nan 4.420 nan 0.000 0.221 194 P C 1.318 178.631 177.300 0.023 0.000 1.145 194 P CA 0.571 63.688 63.100 0.028 0.000 0.795 194 P CB 0.421 32.140 31.700 0.032 0.000 0.775 195 S N -0.837 114.875 115.700 0.020 0.000 2.447 195 S HA -0.063 4.407 4.470 -0.000 0.000 0.233 195 S C 0.905 175.514 174.600 0.015 0.000 1.006 195 S CA 0.589 58.798 58.200 0.017 0.000 0.957 195 S CB -0.547 62.661 63.200 0.014 0.000 0.773 195 S HN 0.170 nan 8.310 nan 0.000 0.507 196 K N 2.046 122.455 120.400 0.015 0.000 2.185 196 K HA 0.431 4.751 4.320 -0.000 0.000 0.269 196 K C -2.727 173.881 176.600 0.014 0.000 0.987 196 K CA -2.162 54.132 56.287 0.013 0.000 0.865 196 K CB 1.244 33.751 32.500 0.011 0.000 1.090 196 K HN 0.126 nan 8.250 nan 0.000 0.450 197 P HA -0.100 nan 4.420 nan 0.000 0.268 197 P C -0.740 176.566 177.300 0.011 0.000 1.208 197 P CA -0.244 62.862 63.100 0.012 0.000 0.777 197 P CB 0.475 32.180 31.700 0.009 0.000 0.875 198 Q N 1.611 121.418 119.800 0.011 0.000 2.330 198 Q HA -0.025 4.315 4.340 -0.000 0.000 0.279 198 Q C -0.058 175.943 176.000 0.002 0.000 1.024 198 Q CA -0.222 55.585 55.803 0.008 0.000 0.900 198 Q CB 0.261 29.002 28.738 0.006 0.000 1.221 198 Q HN 0.331 nan 8.270 nan 0.000 0.396 199 D N 5.579 125.980 120.400 0.001 0.000 2.412 199 D HA 0.001 4.641 4.640 -0.000 0.000 0.257 199 D C -1.631 174.664 176.300 -0.008 0.000 1.217 199 D CA -1.682 52.317 54.000 -0.002 0.000 0.897 199 D CB 1.116 41.915 40.800 -0.002 0.000 1.132 199 D HN 0.409 nan 8.370 nan 0.000 0.493 200 P HA -0.076 nan 4.420 nan 0.000 0.239 200 P C 0.245 177.536 177.300 -0.015 0.000 1.184 200 P CA 0.492 63.584 63.100 -0.012 0.000 0.760 200 P CB 0.439 32.134 31.700 -0.009 0.000 0.884 201 N N -0.031 118.662 118.700 -0.013 0.000 2.299 201 N HA 0.052 4.792 4.740 -0.000 0.000 0.187 201 N C 0.786 176.286 175.510 -0.017 0.000 1.099 201 N CA 0.210 53.251 53.050 -0.014 0.000 0.867 201 N CB 0.856 39.338 38.487 -0.010 0.000 0.974 201 N HN 0.189 nan 8.380 nan 0.000 0.477 202 V N -1.004 118.899 119.914 -0.019 0.000 2.834 202 V HA 0.401 4.521 4.120 -0.000 0.000 0.313 202 V C -0.008 176.065 176.094 -0.036 0.000 1.060 202 V CA -1.049 61.238 62.300 -0.022 0.000 0.989 202 V CB 1.814 33.627 31.823 -0.016 0.000 1.041 202 V HN -0.167 nan 8.190 nan 0.000 0.459 203 D N 3.447 123.823 120.400 -0.041 0.000 2.339 203 D HA 0.349 4.989 4.640 -0.000 0.000 0.256 203 D C -1.676 174.577 176.300 -0.078 0.000 1.214 203 D CA -2.037 51.926 54.000 -0.061 0.000 0.877 203 D CB 1.652 42.418 40.800 -0.057 0.000 1.111 203 D HN 0.363 nan 8.370 nan 0.000 0.478 204 P HA -0.169 nan 4.420 nan 0.000 0.217 204 P C 0.928 178.126 177.300 -0.169 0.000 1.148 204 P CA 1.644 64.663 63.100 -0.134 0.000 0.834 204 P CB 0.164 31.752 31.700 -0.186 0.000 0.783 205 A N -0.598 122.104 122.820 -0.197 0.000 2.070 205 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 205 A C 2.076 179.603 177.584 -0.095 0.000 1.159 205 A CA 2.135 54.057 52.037 -0.191 0.000 0.656 205 A CB -1.807 17.091 19.000 -0.171 0.000 0.800 205 A HN 0.358 nan 8.150 nan 0.000 0.453 206 T N -3.275 111.238 114.554 -0.067 0.000 3.148 206 T HA 0.032 4.382 4.350 -0.000 0.000 0.253 206 T C 1.118 175.812 174.700 -0.011 0.000 1.134 206 T CA 0.783 62.864 62.100 -0.031 0.000 1.051 206 T CB -0.023 68.832 68.868 -0.022 0.000 0.959 206 T HN 0.439 nan 8.240 nan 0.000 0.525 207 Q N 0.465 120.255 119.800 -0.017 0.000 2.219 207 Q HA 0.322 4.662 4.340 -0.000 0.000 0.209 207 Q C -0.003 176.013 176.000 0.027 0.000 0.854 207 Q CA -0.128 55.682 55.803 0.012 0.000 0.960 207 Q CB 0.556 29.299 28.738 0.008 0.000 1.116 207 Q HN 0.496 nan 8.270 nan 0.000 0.500 208 I N 1.352 121.935 120.570 0.023 0.000 2.395 208 I HA 0.443 4.613 4.170 -0.000 0.000 0.289 208 I C 0.131 176.250 176.117 0.005 0.000 1.023 208 I CA -0.706 60.631 61.300 0.062 0.000 1.350 208 I CB 0.917 38.998 38.000 0.135 0.000 1.409 208 I HN -0.126 nan 8.210 nan 0.000 0.507 209 A N 6.453 129.250 122.820 -0.038 0.000 2.414 209 A HA 0.762 5.082 4.320 -0.000 0.000 0.306 209 A C -1.032 176.447 177.584 -0.175 0.000 1.054 209 A CA -0.515 51.422 52.037 -0.168 0.000 0.724 209 A CB 1.701 20.501 19.000 -0.333 0.000 1.267 209 A HN 0.375 nan 8.150 nan 0.000 0.418 210 V N 3.010 122.799 119.914 -0.208 0.000 2.384 210 V HA 0.423 4.543 4.120 -0.000 0.000 0.287 210 V C -0.471 175.457 176.094 -0.277 0.000 1.020 210 V CA -0.217 61.965 62.300 -0.195 0.000 0.850 210 V CB 1.144 32.882 31.823 -0.142 0.000 0.987 210 V HN 0.734 nan 8.190 nan 0.000 0.436 211 L N 5.782 126.843 121.223 -0.270 0.000 2.305 211 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 211 L C -0.375 176.364 176.870 -0.219 0.000 1.013 211 L CA -0.476 54.202 54.840 -0.271 0.000 0.819 211 L CB 1.607 43.517 42.059 -0.248 0.000 1.227 211 L HN 0.440 nan 8.230 nan 0.000 0.417 212 L N 4.705 125.768 121.223 -0.268 0.000 2.361 212 L HA 0.309 4.649 4.340 -0.000 0.000 0.278 212 L C -0.426 176.352 176.870 -0.153 0.000 1.113 212 L CA -0.369 54.271 54.840 -0.334 0.000 0.849 212 L CB 0.914 42.512 42.059 -0.767 0.000 1.155 212 L HN 0.300 nan 8.230 nan 0.000 0.452 213 V N 2.505 122.387 119.914 -0.053 0.000 2.407 213 V HA 0.396 4.516 4.120 -0.000 0.000 0.291 213 V C 0.378 176.539 176.094 0.113 0.000 1.018 213 V CA -0.538 61.821 62.300 0.098 0.000 0.842 213 V CB 1.809 33.716 31.823 0.139 0.000 0.996 213 V HN 0.909 nan 8.190 nan 0.000 0.426 214 T N 1.785 116.441 114.554 0.169 0.000 2.922 214 T HA 0.481 4.831 4.350 -0.000 0.000 0.281 214 T C 1.058 175.832 174.700 0.123 0.000 1.005 214 T CA -0.708 61.496 62.100 0.174 0.000 0.982 214 T CB 1.595 70.612 68.868 0.249 0.000 1.158 214 T HN 0.421 nan 8.240 nan 0.000 0.566 215 R N 0.076 120.637 120.500 0.101 0.000 2.120 215 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 215 R C 2.473 178.812 176.300 0.065 0.000 1.123 215 R CA 1.622 57.758 56.100 0.060 0.000 0.975 215 R CB -0.304 30.038 30.300 0.070 0.000 0.866 215 R HN 0.879 nan 8.270 nan 0.000 0.446 216 E N 0.286 120.537 120.200 0.085 0.000 2.051 216 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 216 E C 1.304 177.949 176.600 0.075 0.000 0.991 216 E CA 1.817 58.261 56.400 0.073 0.000 0.799 216 E CB 0.079 29.826 29.700 0.078 0.000 0.748 216 E HN 0.227 nan 8.360 nan 0.000 0.449 217 T N 1.390 116.014 114.554 0.116 0.000 2.720 217 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 217 T C 1.926 176.686 174.700 0.100 0.000 1.037 217 T CA 1.604 63.776 62.100 0.120 0.000 1.144 217 T CB -0.246 68.763 68.868 0.236 0.000 0.864 217 T HN 0.211 nan 8.240 nan 0.000 0.444 218 I N 1.314 121.998 120.570 0.190 0.000 2.315 218 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 218 I C 2.862 179.024 176.117 0.075 0.000 1.117 218 I CA 1.021 62.433 61.300 0.187 0.000 1.404 218 I CB -0.418 37.492 38.000 -0.151 0.000 1.071 218 I HN 0.194 nan 8.210 nan 0.000 0.419 219 A N 0.484 123.329 122.820 0.041 0.000 2.067 219 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 219 A C 1.744 179.334 177.584 0.010 0.000 1.158 219 A CA 1.273 53.329 52.037 0.032 0.000 0.661 219 A CB -0.457 18.563 19.000 0.033 0.000 0.801 219 A HN 0.383 nan 8.150 nan 0.000 0.452 220 N N 0.782 119.473 118.700 -0.016 0.000 2.383 220 N HA 0.041 4.781 4.740 -0.000 0.000 0.192 220 N C -0.334 175.119 175.510 -0.095 0.000 1.141 220 N CA 0.199 53.219 53.050 -0.048 0.000 0.851 220 N CB -0.063 38.394 38.487 -0.049 0.000 0.976 220 N HN 0.461 nan 8.380 nan 0.000 0.465 221 N N 0.490 119.138 118.700 -0.087 0.000 2.402 221 N HA 0.222 4.962 4.740 -0.000 0.000 0.294 221 N C -0.241 175.281 175.510 0.020 0.000 1.203 221 N CA -0.462 52.533 53.050 -0.090 0.000 0.838 221 N CB 2.047 40.402 38.487 -0.220 0.000 1.306 221 N HN -0.105 nan 8.380 nan 0.000 0.510 222 K N 1.008 121.436 120.400 0.047 0.000 2.336 222 K HA 0.042 4.362 4.320 -0.000 0.000 0.262 222 K C 1.113 177.784 176.600 0.118 0.000 0.992 222 K CA 0.056 56.385 56.287 0.070 0.000 0.927 222 K CB 1.125 33.668 32.500 0.072 0.000 0.956 222 K HN 0.382 nan 8.250 nan 0.000 0.495 223 K N 1.310 121.769 120.400 0.098 0.000 2.097 223 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 223 K C 1.163 177.836 176.600 0.120 0.000 1.049 223 K CA 1.808 58.163 56.287 0.115 0.000 0.933 223 K CB -0.052 32.496 32.500 0.080 0.000 0.717 223 K HN 0.665 nan 8.250 nan 0.000 0.442 224 D N -0.095 120.362 120.400 0.094 0.000 2.349 224 D HA -0.034 4.606 4.640 -0.000 0.000 0.224 224 D C 1.174 177.539 176.300 0.107 0.000 1.029 224 D CA 0.355 54.397 54.000 0.071 0.000 0.879 224 D CB 0.134 40.963 40.800 0.048 0.000 0.906 224 D HN 0.077 nan 8.370 nan 0.000 0.528 225 A N -0.735 122.203 122.820 0.197 0.000 2.081 225 A HA 0.108 4.428 4.320 -0.000 0.000 0.214 225 A C 0.154 177.979 177.584 0.402 0.000 1.158 225 A CA 0.130 52.357 52.037 0.317 0.000 0.724 225 A CB -0.267 18.963 19.000 0.384 0.000 0.826 225 A HN 0.342 nan 8.150 nan 0.000 0.463 226 Y N 0.903 121.277 120.300 0.123 0.000 2.315 226 Y HA 0.472 5.022 4.550 -0.000 0.000 0.324 226 Y C -0.914 174.883 175.900 -0.172 0.000 1.062 226 Y CA -0.825 57.200 58.100 -0.125 0.000 1.159 226 Y CB 0.842 39.291 38.460 -0.018 0.000 1.145 226 Y HN 0.431 nan 8.280 nan 0.000 0.442 227 Q N 5.154 124.613 119.800 -0.568 0.000 2.345 227 Q HA 0.551 4.891 4.340 -0.000 0.000 0.275 227 Q C -1.993 173.635 176.000 -0.620 0.000 1.063 227 Q CA -1.224 54.313 55.803 -0.443 0.000 0.819 227 Q CB 2.725 31.324 28.738 -0.231 0.000 1.356 227 Q HN 0.597 nan 8.270 nan 0.000 0.418 228 I N 2.988 123.239 120.570 -0.531 0.000 2.312 228 I HA 0.045 4.215 4.170 -0.000 0.000 0.291 228 I C 0.539 176.403 176.117 -0.423 0.000 1.031 228 I CA -0.388 60.555 61.300 -0.595 0.000 1.293 228 I CB 1.154 38.639 38.000 -0.860 0.000 1.403 228 I HN 0.717 nan 8.210 nan 0.000 0.484 229 L N 5.045 125.998 121.223 -0.449 0.000 2.270 229 L HA 0.387 4.727 4.340 -0.000 0.000 0.210 229 L C 1.028 177.779 176.870 -0.197 0.000 1.104 229 L CA 0.445 55.075 54.840 -0.350 0.000 0.804 229 L CB -1.651 40.075 42.059 -0.554 0.000 0.937 229 L HN 0.728 nan 8.230 nan 0.000 0.450 230 G N -0.600 108.094 108.800 -0.176 0.000 2.523 230 G HA2 0.397 4.357 3.960 -0.000 0.000 0.291 230 G HA3 0.397 4.357 3.960 -0.000 0.000 0.291 230 G C -1.585 173.264 174.900 -0.086 0.000 1.450 230 G CA -0.298 44.755 45.100 -0.079 0.000 0.790 230 G HN -0.117 nan 8.290 nan 0.000 0.496 231 E N 0.746 120.932 120.200 -0.024 0.000 2.402 231 E HA 0.572 4.922 4.350 -0.000 0.000 0.244 231 E C -2.471 174.108 176.600 -0.035 0.000 0.945 231 E CA -1.701 54.697 56.400 -0.003 0.000 0.774 231 E CB 1.441 31.225 29.700 0.141 0.000 1.296 231 E HN 0.250 nan 8.360 nan 0.000 0.414 232 P HA -0.001 nan 4.420 nan 0.000 0.262 232 P C -0.753 176.547 177.300 0.002 0.000 1.182 232 P CA 0.225 63.263 63.100 -0.103 0.000 0.761 232 P CB 0.531 32.067 31.700 -0.273 0.000 0.795 233 E N 3.353 123.568 120.200 0.024 0.000 2.105 233 E HA 0.194 4.544 4.350 -0.000 0.000 0.285 233 E C 0.064 176.706 176.600 0.071 0.000 1.055 233 E CA -0.181 56.246 56.400 0.045 0.000 0.843 233 E CB 0.499 30.219 29.700 0.034 0.000 1.067 233 E HN 0.390 nan 8.360 nan 0.000 0.398 234 L N 1.076 122.350 121.223 0.083 0.000 2.399 234 L HA 0.334 4.674 4.340 -0.000 0.000 0.265 234 L C 1.573 178.470 176.870 0.044 0.000 1.089 234 L CA -0.530 54.367 54.840 0.095 0.000 0.802 234 L CB 0.857 42.989 42.059 0.121 0.000 1.180 234 L HN 0.491 nan 8.230 nan 0.000 0.454 235 A N 1.644 124.479 122.820 0.024 0.000 1.898 235 A HA 0.179 4.499 4.320 -0.000 0.000 0.216 235 A C 0.975 178.532 177.584 -0.044 0.000 1.181 235 A CA 1.397 53.427 52.037 -0.011 0.000 0.620 235 A CB -0.458 18.528 19.000 -0.024 0.000 0.819 235 A HN 0.827 nan 8.150 nan 0.000 0.442 236 G N -4.236 104.528 108.800 -0.061 0.000 2.816 236 G HA2 0.476 4.436 3.960 -0.000 0.000 0.288 236 G HA3 0.476 4.436 3.960 -0.000 0.000 0.288 236 G C -0.437 174.411 174.900 -0.087 0.000 1.334 236 G CA -0.214 44.792 45.100 -0.157 0.000 0.978 236 G HN 0.401 nan 8.290 nan 0.000 0.493 237 H N -0.782 118.238 119.070 -0.084 0.000 2.692 237 H HA -0.170 4.386 4.556 -0.000 0.000 0.316 237 H C 1.719 177.009 175.328 -0.063 0.000 1.176 237 H CA 1.003 57.010 56.048 -0.069 0.000 1.142 237 H CB -1.391 28.338 29.762 -0.055 0.000 1.475 237 H HN 0.705 nan 8.280 nan 0.000 0.423 238 I N -2.061 118.489 120.570 -0.033 0.000 2.850 238 I HA -0.118 4.052 4.170 -0.000 0.000 0.266 238 I C 2.002 178.092 176.117 -0.044 0.000 1.257 238 I CA 1.782 63.067 61.300 -0.026 0.000 1.465 238 I CB -0.121 37.862 38.000 -0.028 0.000 1.091 238 I HN 0.275 nan 8.210 nan 0.000 0.467 239 T N -2.852 111.638 114.554 -0.107 0.000 3.069 239 T HA 0.117 4.467 4.350 -0.000 0.000 0.252 239 T C 0.835 175.622 174.700 0.144 0.000 1.053 239 T CA -0.017 62.054 62.100 -0.049 0.000 0.964 239 T CB -0.351 68.341 68.868 -0.294 0.000 1.005 239 T HN 0.312 nan 8.240 nan 0.000 0.532 240 T N 1.689 116.282 114.554 0.066 0.000 2.913 240 T HA 0.508 4.858 4.350 -0.000 0.000 0.287 240 T C -0.494 174.081 174.700 -0.208 0.000 1.008 240 T CA -0.364 61.720 62.100 -0.026 0.000 1.067 240 T CB 1.141 70.024 68.868 0.025 0.000 0.996 240 T HN 0.312 nan 8.240 nan 0.000 0.513 241 S N 1.459 116.814 115.700 -0.574 0.000 2.473 241 S HA 0.705 5.175 4.470 -0.000 0.000 0.307 241 S C -0.084 174.337 174.600 -0.298 0.000 1.094 241 S CA -0.364 57.513 58.200 -0.537 0.000 1.070 241 S CB 0.894 63.448 63.200 -1.077 0.000 1.019 241 S HN 0.994 nan 8.310 nan 0.000 0.480 242 G N 5.153 113.872 108.800 -0.136 0.000 4.079 242 G HA2 0.419 4.379 3.960 -0.000 0.000 0.271 242 G HA3 0.419 4.379 3.960 -0.000 0.000 0.271 242 G C -3.234 171.584 174.900 -0.135 0.000 1.144 242 G CA -0.868 44.191 45.100 -0.068 0.000 0.700 242 G HN 0.539 nan 8.290 nan 0.000 0.500 243 P HA -0.010 nan 4.420 nan 0.000 0.271 243 P C -0.228 176.932 177.300 -0.233 0.000 1.238 243 P CA 0.133 63.096 63.100 -0.228 0.000 0.794 243 P CB 0.415 31.900 31.700 -0.359 0.000 0.959 244 H N 0.172 119.018 119.070 -0.372 0.000 2.641 244 H HA 0.302 4.857 4.556 -0.000 0.000 0.295 244 H C -0.795 174.298 175.328 -0.393 0.000 1.070 244 H CA -0.539 55.294 56.048 -0.358 0.000 1.257 244 H CB 0.125 29.695 29.762 -0.320 0.000 1.393 244 H HN 0.216 nan 8.280 nan 0.000 0.464 245 T N 5.939 120.332 114.554 -0.269 0.000 2.824 245 T HA 0.248 4.598 4.350 -0.000 0.000 0.280 245 T C -0.153 174.221 174.700 -0.543 0.000 0.995 245 T CA -0.764 60.991 62.100 -0.575 0.000 1.009 245 T CB 1.374 69.810 68.868 -0.720 0.000 0.955 245 T HN 0.601 nan 8.240 nan 0.000 0.452 246 R N 2.492 122.588 120.500 -0.673 0.000 2.393 246 R HA 0.482 4.822 4.340 -0.000 0.000 0.315 246 R C -1.543 174.458 176.300 -0.499 0.000 0.952 246 R CA -0.617 55.217 56.100 -0.444 0.000 0.842 246 R CB 0.542 30.635 30.300 -0.345 0.000 1.163 246 R HN 0.469 nan 8.270 nan 0.000 0.450 247 F N 2.258 122.119 119.950 -0.149 0.000 2.405 247 F HA 0.320 4.847 4.527 -0.000 0.000 0.355 247 F C 0.177 175.997 175.800 0.033 0.000 1.121 247 F CA -0.254 57.714 58.000 -0.053 0.000 1.112 247 F CB 2.370 41.339 39.000 -0.051 0.000 1.126 247 F HN 0.327 nan 8.300 nan 0.000 0.481 248 T N 3.838 118.545 114.554 0.255 0.000 2.934 248 T HA 0.211 4.561 4.350 -0.000 0.000 0.328 248 T C -0.534 174.306 174.700 0.234 0.000 1.068 248 T CA -0.683 61.529 62.100 0.186 0.000 1.018 248 T CB 0.695 69.628 68.868 0.109 0.000 1.009 248 T HN 0.497 nan 8.240 nan 0.000 0.471 249 E N 1.148 121.463 120.200 0.193 0.000 2.297 249 E HA -0.205 4.145 4.350 -0.000 0.000 0.228 249 E C -0.569 176.157 176.600 0.211 0.000 1.213 249 E CA 0.347 56.828 56.400 0.135 0.000 0.712 249 E CB -1.276 28.506 29.700 0.137 0.000 1.202 249 E HN 0.723 nan 8.360 nan 0.000 0.376 250 F N 2.007 122.041 119.950 0.140 0.000 2.413 250 F HA 0.131 4.658 4.527 -0.000 0.000 0.359 250 F C 1.049 176.921 175.800 0.120 0.000 1.122 250 F CA -0.396 57.743 58.000 0.232 0.000 1.160 250 F CB 0.434 39.691 39.000 0.428 0.000 1.146 250 F HN -0.005 nan 8.300 nan 0.000 0.514 251 H N 5.531 124.447 119.070 -0.256 0.000 2.646 251 H HA 0.423 4.979 4.556 -0.000 0.000 0.325 251 H C -0.593 174.631 175.328 -0.174 0.000 1.075 251 H CA -0.412 55.554 56.048 -0.136 0.000 1.421 251 H CB 1.508 31.198 29.762 -0.119 0.000 1.461 251 H HN 0.326 nan 8.280 nan 0.000 0.525 252 V N 5.746 125.751 119.914 0.151 0.000 2.709 252 V HA 0.202 4.322 4.120 -0.000 0.000 0.308 252 V C -2.246 173.994 176.094 0.244 0.000 1.062 252 V CA -2.043 60.368 62.300 0.186 0.000 0.901 252 V CB 2.165 34.126 31.823 0.228 0.000 1.003 252 V HN 0.640 nan 8.190 nan 0.000 0.425 253 P HA 0.110 nan 4.420 nan 0.000 0.268 253 P C 0.458 177.946 177.300 0.313 0.000 1.205 253 P CA 0.136 63.373 63.100 0.229 0.000 0.771 253 P CB 0.459 32.264 31.700 0.174 0.000 0.858 254 H N 3.429 122.670 119.070 0.285 0.000 2.457 254 H HA -0.187 4.369 4.556 -0.000 0.000 0.297 254 H C 1.471 176.940 175.328 0.234 0.000 1.092 254 H CA 2.130 58.403 56.048 0.376 0.000 1.309 254 H CB -0.017 29.913 29.762 0.280 0.000 1.382 254 H HN 0.530 nan 8.280 nan 0.000 0.535 255 E N -0.866 119.418 120.200 0.139 0.000 2.338 255 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 255 E C 1.037 177.689 176.600 0.086 0.000 1.007 255 E CA 1.165 57.614 56.400 0.081 0.000 0.849 255 E CB -0.053 29.727 29.700 0.133 0.000 0.774 255 E HN 0.356 nan 8.360 nan 0.000 0.506 256 N N 0.390 119.137 118.700 0.078 0.000 2.322 256 N HA 0.152 4.892 4.740 -0.000 0.000 0.194 256 N C -0.524 174.890 175.510 -0.160 0.000 1.126 256 N CA 0.091 53.151 53.050 0.016 0.000 0.845 256 N CB 0.298 38.814 38.487 0.048 0.000 0.976 256 N HN 0.201 nan 8.380 nan 0.000 0.475 257 L N 1.317 122.413 121.223 -0.212 0.000 2.369 257 L HA 0.051 4.391 4.340 -0.000 0.000 0.279 257 L C 1.336 178.065 176.870 -0.236 0.000 1.108 257 L CA -0.227 54.420 54.840 -0.323 0.000 0.852 257 L CB 0.782 42.592 42.059 -0.414 0.000 1.169 257 L HN 0.113 nan 8.230 nan 0.000 0.452 258 L N 6.287 127.367 121.223 -0.238 0.000 2.043 258 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 258 L C 0.689 177.480 176.870 -0.131 0.000 1.075 258 L CA 1.667 56.399 54.840 -0.181 0.000 0.752 258 L CB -0.073 41.877 42.059 -0.181 0.000 0.891 258 L HN 0.893 nan 8.230 nan 0.000 0.432 259 C N -5.928 113.287 119.300 -0.141 0.000 3.249 259 C HA 0.413 4.873 4.460 -0.000 0.000 0.350 259 C C 0.200 175.140 174.990 -0.084 0.000 1.431 259 C CA -0.731 58.231 59.018 -0.093 0.000 1.209 259 C CB 0.404 28.100 27.740 -0.073 0.000 1.546 259 C HN 0.144 nan 8.230 nan 0.000 0.450 260 T N 3.496 118.031 114.554 -0.031 0.000 2.867 260 T HA 0.352 4.702 4.350 -0.000 0.000 0.297 260 T C -2.330 172.363 174.700 -0.012 0.000 0.989 260 T CA 0.631 62.738 62.100 0.011 0.000 1.159 260 T CB -0.150 68.738 68.868 0.033 0.000 0.928 260 T HN 0.676 nan 8.240 nan 0.000 0.538 261 P HA 0.357 nan 4.420 nan 0.000 0.266 261 P C 0.707 178.011 177.300 0.007 0.000 1.193 261 P CA 0.717 63.803 63.100 -0.023 0.000 0.770 261 P CB 0.370 32.079 31.700 0.014 0.000 0.836 262 G N 0.204 109.002 108.800 -0.004 0.000 2.265 262 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.246 262 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.246 262 G C 0.459 175.350 174.900 -0.016 0.000 1.299 262 G CA -0.388 44.710 45.100 -0.003 0.000 1.117 262 G HN 0.399 nan 8.290 nan 0.000 0.485 263 L N 0.611 121.821 121.223 -0.022 0.000 2.079 263 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 263 L C 2.959 179.807 176.870 -0.037 0.000 1.081 263 L CA 2.177 56.998 54.840 -0.032 0.000 0.752 263 L CB -0.389 41.650 42.059 -0.033 0.000 0.896 263 L HN 0.689 nan 8.230 nan 0.000 0.433 264 K N 0.548 120.926 120.400 -0.036 0.000 2.057 264 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 264 K C 2.172 178.743 176.600 -0.049 0.000 1.049 264 K CA 1.425 57.682 56.287 -0.050 0.000 0.931 264 K CB -0.079 32.395 32.500 -0.043 0.000 0.714 264 K HN 0.263 nan 8.250 nan 0.000 0.440 265 A N 1.226 124.025 122.820 -0.035 0.000 1.877 265 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 265 A C 2.176 179.777 177.584 0.028 0.000 1.186 265 A CA 1.484 53.506 52.037 -0.025 0.000 0.620 265 A CB -0.691 18.290 19.000 -0.033 0.000 0.822 265 A HN 0.446 nan 8.150 nan 0.000 0.443 266 Q N -0.049 119.782 119.800 0.051 0.000 2.084 266 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 266 Q C 2.117 178.167 176.000 0.084 0.000 0.978 266 Q CA 1.989 57.869 55.803 0.128 0.000 0.844 266 Q CB -0.828 27.930 28.738 0.034 0.000 0.898 266 Q HN 0.559 nan 8.270 nan 0.000 0.426 267 G N 1.098 109.891 108.800 -0.013 0.000 2.442 267 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 267 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 267 G C 1.583 176.409 174.900 -0.123 0.000 1.141 267 G CA 0.786 45.829 45.100 -0.095 0.000 0.763 267 G HN 0.357 nan 8.290 nan 0.000 0.554 268 L N 0.091 121.264 121.223 -0.084 0.000 2.093 268 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 268 L C 2.957 179.794 176.870 -0.055 0.000 1.085 268 L CA 0.326 55.108 54.840 -0.098 0.000 0.755 268 L CB -0.385 41.620 42.059 -0.089 0.000 0.904 268 L HN 0.089 nan 8.230 nan 0.000 0.435 269 V N -0.100 119.831 119.914 0.029 0.000 2.427 269 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 269 V C 2.455 178.657 176.094 0.179 0.000 1.051 269 V CA 1.914 64.266 62.300 0.087 0.000 1.048 269 V CB -0.418 31.530 31.823 0.209 0.000 0.666 269 V HN 0.505 nan 8.190 nan 0.000 0.456 270 E N 0.033 120.348 120.200 0.192 0.000 2.072 270 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 270 E C 2.206 178.948 176.600 0.236 0.000 0.985 270 E CA 1.754 58.303 56.400 0.248 0.000 0.801 270 E CB -0.070 29.763 29.700 0.222 0.000 0.750 270 E HN 0.607 nan 8.360 nan 0.000 0.452 271 T N 0.670 115.236 114.554 0.019 0.000 2.737 271 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 271 T C 1.873 176.618 174.700 0.075 0.000 1.038 271 T CA 1.282 63.354 62.100 -0.046 0.000 1.144 271 T CB -0.306 68.356 68.868 -0.344 0.000 0.866 271 T HN 0.332 nan 8.240 nan 0.000 0.434 272 A N 0.782 123.585 122.820 -0.030 0.000 1.883 272 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 272 A C 2.019 179.527 177.584 -0.127 0.000 1.186 272 A CA 1.388 53.349 52.037 -0.126 0.000 0.624 272 A CB -1.081 17.760 19.000 -0.265 0.000 0.822 272 A HN 0.523 nan 8.150 nan 0.000 0.444 273 F N 0.160 120.084 119.950 -0.043 0.000 2.407 273 F HA 0.155 4.682 4.527 -0.000 0.000 0.299 273 F C 1.893 177.686 175.800 -0.012 0.000 1.097 273 F CA 0.112 58.069 58.000 -0.073 0.000 1.422 273 F CB -0.070 38.855 39.000 -0.124 0.000 1.067 273 F HN 0.270 nan 8.300 nan 0.000 0.539 277 A N 1.913 124.738 122.820 0.008 0.000 1.940 277 A HA 0.281 4.601 4.320 -0.000 0.000 0.219 277 A C 2.276 179.857 177.584 -0.004 0.000 1.176 277 A CA 2.309 54.342 52.037 -0.007 0.000 0.631 277 A CB -1.189 17.819 19.000 0.013 0.000 0.814 277 A HN 1.093 nan 8.150 nan 0.000 0.446 278 A N -0.470 122.357 122.820 0.011 0.000 1.898 278 A HA 0.041 4.360 4.320 -0.000 0.000 0.216 278 A C 2.120 179.716 177.584 0.021 0.000 1.181 278 A CA 1.376 53.426 52.037 0.022 0.000 0.620 278 A CB -0.493 18.526 19.000 0.032 0.000 0.819 278 A HN 0.463 nan 8.150 nan 0.000 0.442 279 L N -0.471 120.756 121.223 0.007 0.000 2.217 279 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 279 L C 2.347 179.184 176.870 -0.054 0.000 1.107 279 L CA 0.415 55.254 54.840 -0.002 0.000 0.783 279 L CB -0.377 41.682 42.059 0.001 0.000 0.919 279 L HN 0.214 nan 8.230 nan 0.000 0.442 280 V N 0.548 120.423 119.914 -0.066 0.000 2.469 280 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 280 V C 2.620 178.618 176.094 -0.160 0.000 1.064 280 V CA 1.971 64.216 62.300 -0.091 0.000 1.066 280 V CB -1.201 30.606 31.823 -0.027 0.000 0.667 280 V HN 0.598 nan 8.190 nan 0.000 0.461 281 G N -0.284 108.463 108.800 -0.089 0.000 2.446 281 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.217 281 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.217 281 G C 0.990 175.809 174.900 -0.136 0.000 1.168 281 G CA 0.778 45.826 45.100 -0.087 0.000 0.771 281 G HN 0.707 nan 8.290 nan 0.000 0.551 285 I N 1.353 121.828 120.570 -0.158 0.000 2.163 285 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 285 I C 2.699 178.817 176.117 0.002 0.000 1.085 285 I CA 1.730 62.991 61.300 -0.065 0.000 1.347 285 I CB -0.462 37.501 38.000 -0.061 0.000 1.044 285 I HN 0.457 nan 8.210 nan 0.000 0.408 286 G N 0.274 109.086 108.800 0.020 0.000 2.491 286 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 286 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 286 G C 1.650 176.649 174.900 0.165 0.000 1.180 286 G CA 1.610 46.789 45.100 0.132 0.000 0.774 286 G HN 0.299 nan 8.290 nan 0.000 0.562 287 T N 1.601 116.271 114.554 0.193 0.000 2.708 287 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 287 T C 2.808 177.607 174.700 0.166 0.000 1.037 287 T CA 1.657 63.898 62.100 0.236 0.000 1.146 287 T CB -0.417 68.694 68.868 0.406 0.000 0.865 287 T HN 0.384 nan 8.240 nan 0.000 0.435 288 A N 1.551 124.454 122.820 0.138 0.000 1.969 288 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 288 A C 2.311 179.984 177.584 0.148 0.000 1.169 288 A CA 1.278 53.389 52.037 0.124 0.000 0.635 288 A CB -0.518 18.521 19.000 0.066 0.000 0.810 288 A HN 0.310 nan 8.150 nan 0.000 0.445 289 R N -0.176 120.402 120.500 0.129 0.000 2.092 289 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 289 R C 2.244 178.662 176.300 0.198 0.000 1.119 289 R CA 1.372 57.581 56.100 0.181 0.000 0.970 289 R CB -0.426 29.953 30.300 0.131 0.000 0.864 289 R HN 0.439 nan 8.270 nan 0.000 0.440 290 A N 0.750 123.645 122.820 0.125 0.000 1.933 290 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 290 A C 2.333 179.921 177.584 0.007 0.000 1.175 290 A CA 1.737 53.805 52.037 0.052 0.000 0.628 290 A CB -0.590 18.424 19.000 0.024 0.000 0.814 290 A HN 0.502 nan 8.150 nan 0.000 0.444 291 A N -1.031 121.833 122.820 0.075 0.000 1.873 291 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 291 A C 2.043 179.786 177.584 0.266 0.000 1.186 291 A CA 1.537 53.654 52.037 0.133 0.000 0.616 291 A CB -0.765 18.410 19.000 0.291 0.000 0.823 291 A HN 0.722 nan 8.150 nan 0.000 0.442 292 F N 1.334 121.359 119.950 0.125 0.000 2.069 292 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 292 F C 2.157 178.019 175.800 0.103 0.000 1.113 292 F CA 2.354 60.422 58.000 0.115 0.000 1.214 292 F CB -0.480 38.562 39.000 0.070 0.000 0.978 292 F HN 0.384 nan 8.300 nan 0.000 0.474 293 E N -0.260 119.871 120.200 -0.115 0.000 2.110 293 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 293 E C 2.109 178.614 176.600 -0.159 0.000 0.988 293 E CA 1.365 57.627 56.400 -0.231 0.000 0.804 293 E CB -0.354 29.329 29.700 -0.028 0.000 0.745 293 E HN 0.647 nan 8.360 nan 0.000 0.458 294 E N 0.679 120.828 120.200 -0.085 0.000 2.152 294 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 294 E C 1.956 178.628 176.600 0.120 0.000 0.983 294 E CA 0.875 57.241 56.400 -0.058 0.000 0.818 294 E CB 0.022 29.553 29.700 -0.281 0.000 0.758 294 E HN 0.214 nan 8.360 nan 0.000 0.467 295 A N 0.766 123.707 122.820 0.203 0.000 1.930 295 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 295 A C 2.075 179.706 177.584 0.079 0.000 1.176 295 A CA 0.879 53.062 52.037 0.243 0.000 0.632 295 A CB -0.518 18.604 19.000 0.204 0.000 0.819 295 A HN 0.377 nan 8.150 nan 0.000 0.445 296 L N 0.059 121.178 121.223 -0.173 0.000 2.017 296 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 296 L C 2.352 179.157 176.870 -0.109 0.000 1.073 296 L CA 1.971 56.658 54.840 -0.256 0.000 0.745 296 L CB -0.569 41.133 42.059 -0.596 0.000 0.894 296 L HN 0.142 nan 8.230 nan 0.000 0.432 297 V N -0.509 119.359 119.914 -0.076 0.000 2.287 297 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 297 V C 2.328 178.426 176.094 0.006 0.000 1.053 297 V CA 2.202 64.478 62.300 -0.039 0.000 1.027 297 V CB -0.896 30.916 31.823 -0.018 0.000 0.646 297 V HN 0.548 nan 8.190 nan 0.000 0.447 298 F N 1.498 121.417 119.950 -0.051 0.000 2.102 298 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 298 F C 2.290 178.063 175.800 -0.045 0.000 1.105 298 F CA 1.594 59.582 58.000 -0.021 0.000 1.239 298 F CB -0.524 38.504 39.000 0.047 0.000 0.991 298 F HN 0.073 nan 8.300 nan 0.000 0.474 299 A N -0.053 122.808 122.820 0.068 0.000 2.070 299 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 299 A C 2.016 179.511 177.584 -0.149 0.000 1.159 299 A CA 1.473 53.496 52.037 -0.025 0.000 0.656 299 A CB -0.566 18.476 19.000 0.070 0.000 0.800 299 A HN 0.480 nan 8.150 nan 0.000 0.453 300 K N -0.207 120.067 120.400 -0.210 0.000 2.374 300 K HA 0.063 4.383 4.320 -0.000 0.000 0.196 300 K C 1.045 177.219 176.600 -0.709 0.000 1.023 300 K CA 0.893 56.978 56.287 -0.337 0.000 1.103 300 K CB 0.283 32.661 32.500 -0.204 0.000 0.848 300 K HN 0.572 nan 8.250 nan 0.000 0.528 301 S N -0.746 114.616 115.700 -0.564 0.000 2.733 301 S HA 0.126 4.596 4.470 -0.000 0.000 0.247 301 S C -0.184 174.182 174.600 -0.390 0.000 1.043 301 S CA -0.550 57.333 58.200 -0.528 0.000 1.066 301 S CB 0.554 63.582 63.200 -0.285 0.000 1.045 301 S HN 0.019 nan 8.310 nan 0.000 0.586 302 D N 1.660 121.794 120.400 -0.443 0.000 2.646 302 D HA 0.361 5.001 4.640 -0.000 0.000 0.245 302 D C 0.446 176.643 176.300 -0.171 0.000 1.099 302 D CA -0.043 53.715 54.000 -0.402 0.000 0.849 302 D CB 2.557 42.758 40.800 -0.998 0.000 1.448 302 D HN 0.205 nan 8.370 nan 0.000 0.489 303 T N 0.003 114.530 114.554 -0.046 0.000 3.022 303 T HA 0.056 4.406 4.350 -0.000 0.000 0.250 303 T C 0.778 175.499 174.700 0.035 0.000 1.060 303 T CA -0.161 61.949 62.100 0.018 0.000 1.013 303 T CB 0.251 69.128 68.868 0.015 0.000 0.982 303 T HN 0.424 nan 8.240 nan 0.000 0.508 304 R N 0.908 121.413 120.500 0.008 0.000 3.336 304 R HA -0.150 4.190 4.340 -0.000 0.000 0.260 304 R C 1.283 177.616 176.300 0.054 0.000 1.032 304 R CA 0.743 56.878 56.100 0.059 0.000 0.693 304 R CB -2.796 27.567 30.300 0.105 0.000 1.134 304 R HN 1.210 nan 8.270 nan 0.000 0.433 305 G N -2.423 106.399 108.800 0.036 0.000 2.162 305 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 305 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 305 G C 0.627 175.546 174.900 0.031 0.000 0.976 305 G CA 0.853 45.971 45.100 0.030 0.000 0.655 305 G HN 0.925 nan 8.290 nan 0.000 0.533 306 G N -0.757 108.069 108.800 0.044 0.000 2.583 306 G HA2 0.631 4.591 3.960 -0.000 0.000 0.280 306 G HA3 0.631 4.591 3.960 -0.000 0.000 0.280 306 G C 1.156 176.066 174.900 0.015 0.000 1.376 306 G CA 0.850 45.982 45.100 0.053 0.000 1.043 306 G HN 1.218 nan 8.290 nan 0.000 0.538 307 S N -1.844 113.858 115.700 0.004 0.000 2.556 307 S HA 0.238 4.708 4.470 -0.000 0.000 0.216 307 S C 0.539 175.082 174.600 -0.094 0.000 0.970 307 S CA 0.117 58.296 58.200 -0.036 0.000 0.912 307 S CB -0.264 62.920 63.200 -0.026 0.000 0.790 307 S HN 0.774 nan 8.310 nan 0.000 0.504 308 K N -0.060 120.274 120.400 -0.109 0.000 2.533 308 K HA 0.414 4.734 4.320 -0.000 0.000 0.272 308 K C -1.525 174.969 176.600 -0.176 0.000 0.985 308 K CA -0.961 55.194 56.287 -0.221 0.000 0.876 308 K CB 0.508 32.873 32.500 -0.225 0.000 1.452 308 K HN 0.203 nan 8.250 nan 0.000 0.439 309 H N 1.301 120.286 119.070 -0.142 0.000 2.928 309 H HA 0.025 4.581 4.556 -0.000 0.000 0.338 309 H C 1.342 176.554 175.328 -0.193 0.000 1.047 309 H CA 0.101 56.059 56.048 -0.148 0.000 1.435 309 H CB 0.634 30.320 29.762 -0.127 0.000 1.428 309 H HN 0.632 nan 8.280 nan 0.000 0.590 310 I N 1.230 121.806 120.570 0.011 0.000 2.657 310 I HA -0.188 3.982 4.170 -0.000 0.000 0.261 310 I C 1.917 178.048 176.117 0.024 0.000 1.212 310 I CA 1.302 62.639 61.300 0.062 0.000 1.453 310 I CB -0.273 37.849 38.000 0.203 0.000 1.092 310 I HN 0.630 nan 8.210 nan 0.000 0.452 311 I N 1.565 122.141 120.570 0.010 0.000 2.756 311 I HA -0.186 3.984 4.170 -0.000 0.000 0.262 311 I C 2.068 178.176 176.117 -0.015 0.000 1.225 311 I CA 1.149 62.461 61.300 0.021 0.000 1.472 311 I CB -0.160 37.849 38.000 0.015 0.000 1.094 311 I HN 0.265 nan 8.210 nan 0.000 0.454 312 E N -0.061 120.070 120.200 -0.114 0.000 2.358 312 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 312 E C 0.185 176.696 176.600 -0.149 0.000 1.010 312 E CA 0.422 56.729 56.400 -0.155 0.000 0.856 312 E CB -0.205 29.354 29.700 -0.235 0.000 0.795 312 E HN 0.551 nan 8.360 nan 0.000 0.504 313 H N 1.712 120.798 119.070 0.027 0.000 2.742 313 H HA 0.134 4.690 4.556 -0.000 0.000 0.302 313 H C 1.316 176.659 175.328 0.026 0.000 1.069 313 H CA 0.058 56.119 56.048 0.022 0.000 1.446 313 H CB 0.864 30.640 29.762 0.024 0.000 1.462 313 H HN 0.133 nan 8.280 nan 0.000 0.499 314 Q N 2.005 121.888 119.800 0.138 0.000 2.133 314 Q HA -0.156 4.184 4.340 -0.000 0.000 0.208 314 Q C 1.826 177.874 176.000 0.080 0.000 0.991 314 Q CA 1.786 57.639 55.803 0.085 0.000 0.867 314 Q CB 0.060 28.834 28.738 0.061 0.000 0.911 314 Q HN 0.512 nan 8.270 nan 0.000 0.417 315 S N 0.149 115.897 115.700 0.081 0.000 2.382 315 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 315 S C 2.108 176.749 174.600 0.068 0.000 1.027 315 S CA 1.076 59.309 58.200 0.056 0.000 0.991 315 S CB -0.110 63.108 63.200 0.029 0.000 0.823 315 S HN 0.167 nan 8.310 nan 0.000 0.469 316 V N 1.786 121.762 119.914 0.102 0.000 2.307 316 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 316 V C 2.634 178.786 176.094 0.096 0.000 1.045 316 V CA 1.616 63.980 62.300 0.106 0.000 1.024 316 V CB -1.178 30.734 31.823 0.149 0.000 0.651 316 V HN 0.525 nan 8.190 nan 0.000 0.449 317 A N -0.096 122.779 122.820 0.092 0.000 1.908 317 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 317 A C 1.994 179.627 177.584 0.081 0.000 1.181 317 A CA 2.106 54.193 52.037 0.083 0.000 0.627 317 A CB -0.696 18.344 19.000 0.067 0.000 0.818 317 A HN 0.529 nan 8.150 nan 0.000 0.445 318 D N -0.062 120.378 120.400 0.067 0.000 2.104 318 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 318 D C 1.942 178.279 176.300 0.061 0.000 0.994 318 D CA 1.229 55.262 54.000 0.055 0.000 0.830 318 D CB -0.155 40.671 40.800 0.042 0.000 0.959 318 D HN 0.234 nan 8.370 nan 0.000 0.452 319 K N 0.473 120.913 120.400 0.066 0.000 2.009 319 K HA -0.073 4.247 4.320 -0.000 0.000 0.210 319 K C 2.426 179.094 176.600 0.112 0.000 1.049 319 K CA 0.504 56.834 56.287 0.071 0.000 0.929 319 K CB -0.798 31.740 32.500 0.062 0.000 0.714 319 K HN 0.275 nan 8.250 nan 0.000 0.440 320 L N 0.542 121.856 121.223 0.151 0.000 2.083 320 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 320 L C 2.486 179.498 176.870 0.236 0.000 1.083 320 L CA 0.894 55.894 54.840 0.268 0.000 0.752 320 L CB -0.437 41.770 42.059 0.246 0.000 0.899 320 L HN 0.101 nan 8.230 nan 0.000 0.433 321 I N -0.099 120.551 120.570 0.133 0.000 2.226 321 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 321 I C 2.126 178.256 176.117 0.021 0.000 1.100 321 I CA 1.215 62.559 61.300 0.073 0.000 1.374 321 I CB -0.363 37.668 38.000 0.052 0.000 1.057 321 I HN 0.278 nan 8.210 nan 0.000 0.413 322 D N 0.464 120.882 120.400 0.030 0.000 2.117 322 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 322 D C 2.296 178.579 176.300 -0.028 0.000 0.987 322 D CA 1.238 55.241 54.000 0.005 0.000 0.829 322 D CB -0.470 40.342 40.800 0.019 0.000 0.961 322 D HN 0.362 nan 8.370 nan 0.000 0.460 323 C N 0.679 119.974 119.300 -0.008 0.000 2.413 323 C HA -0.132 4.328 4.460 -0.000 0.000 0.276 323 C C 2.579 177.368 174.990 -0.334 0.000 1.236 323 C CA 0.603 59.575 59.018 -0.076 0.000 1.735 323 C CB -0.603 27.211 27.740 0.122 0.000 2.031 323 C HN 0.249 nan 8.230 nan 0.000 0.474 324 K N 1.293 121.416 120.400 -0.461 0.000 2.032 324 K HA -0.078 4.242 4.320 -0.000 0.000 0.209 324 K C 1.584 177.998 176.600 -0.309 0.000 1.048 324 K CA 1.696 57.618 56.287 -0.608 0.000 0.927 324 K CB -0.673 31.617 32.500 -0.350 0.000 0.712 324 K HN 0.522 nan 8.250 nan 0.000 0.441 325 I N 0.179 120.648 120.570 -0.169 0.000 2.286 325 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 325 I C 2.310 178.385 176.117 -0.070 0.000 1.115 325 I CA 1.287 62.528 61.300 -0.098 0.000 1.392 325 I CB -0.208 37.765 38.000 -0.046 0.000 1.065 325 I HN 0.168 nan 8.210 nan 0.000 0.418 326 R N 0.500 120.952 120.500 -0.080 0.000 2.075 326 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 326 R C 2.314 178.572 176.300 -0.070 0.000 1.126 326 R CA 1.202 57.273 56.100 -0.049 0.000 0.963 326 R CB -0.308 29.933 30.300 -0.099 0.000 0.858 326 R HN 0.319 nan 8.270 nan 0.000 0.435 327 L N 0.182 121.312 121.223 -0.154 0.000 2.027 327 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 327 L C 2.534 179.310 176.870 -0.156 0.000 1.074 327 L CA 1.206 55.947 54.840 -0.164 0.000 0.745 327 L CB -0.380 41.530 42.059 -0.247 0.000 0.898 327 L HN 0.123 nan 8.230 nan 0.000 0.433 328 E N 0.358 120.453 120.200 -0.175 0.000 2.058 328 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 328 E C 2.129 178.637 176.600 -0.154 0.000 0.997 328 E CA 2.238 58.528 56.400 -0.182 0.000 0.801 328 E CB -0.250 29.347 29.700 -0.172 0.000 0.746 328 E HN 0.530 nan 8.360 nan 0.000 0.450 329 T N -2.308 112.203 114.554 -0.072 0.000 2.821 329 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 329 T C 2.208 176.922 174.700 0.023 0.000 1.046 329 T CA 1.331 63.411 62.100 -0.033 0.000 1.139 329 T CB -0.516 68.371 68.868 0.033 0.000 0.871 329 T HN -0.001 nan 8.240 nan 0.000 0.454 330 S N 1.299 117.060 115.700 0.102 0.000 2.348 330 S HA -0.064 4.406 4.470 -0.000 0.000 0.221 330 S C 2.165 176.735 174.600 -0.051 0.000 1.033 330 S CA 1.376 59.637 58.200 0.102 0.000 1.010 330 S CB -0.403 62.808 63.200 0.018 0.000 0.891 330 S HN 0.568 nan 8.310 nan 0.000 0.442 331 R N 0.736 121.128 120.500 -0.180 0.000 2.081 331 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 331 R C 2.177 178.178 176.300 -0.499 0.000 1.131 331 R CA 1.145 57.013 56.100 -0.386 0.000 0.960 331 R CB -0.365 29.614 30.300 -0.534 0.000 0.856 331 R HN 0.351 nan 8.270 nan 0.000 0.436 332 L N 0.290 121.305 121.223 -0.346 0.000 2.083 332 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 332 L C 2.358 179.216 176.870 -0.021 0.000 1.083 332 L CA 0.638 55.366 54.840 -0.188 0.000 0.752 332 L CB -0.432 41.548 42.059 -0.132 0.000 0.899 332 L HN 0.272 nan 8.230 nan 0.000 0.433 333 L N -0.630 120.572 121.223 -0.035 0.000 2.056 333 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 333 L C 2.383 179.293 176.870 0.066 0.000 1.078 333 L CA 1.564 56.410 54.840 0.009 0.000 0.749 333 L CB -0.359 41.694 42.059 -0.010 0.000 0.901 333 L HN -0.087 nan 8.230 nan 0.000 0.433 334 V N -1.303 118.652 119.914 0.069 0.000 2.287 334 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 334 V C 2.284 178.550 176.094 0.286 0.000 1.053 334 V CA 2.015 64.400 62.300 0.143 0.000 1.027 334 V CB -0.934 30.970 31.823 0.135 0.000 0.646 334 V HN 0.543 nan 8.190 nan 0.000 0.447 335 W N 0.550 121.870 121.300 0.034 0.000 2.358 335 W HA -0.119 4.541 4.660 -0.000 0.000 0.303 335 W C 2.541 179.073 176.519 0.022 0.000 1.208 335 W CA 1.462 58.828 57.345 0.035 0.000 1.274 335 W CB -0.975 28.524 29.460 0.066 0.000 1.138 335 W HN 0.195 nan 8.180 nan 0.000 0.515 336 K N 0.735 121.288 120.400 0.255 0.000 2.057 336 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 336 K C 2.095 178.744 176.600 0.081 0.000 1.049 336 K CA 2.051 58.417 56.287 0.132 0.000 0.931 336 K CB -0.828 31.727 32.500 0.092 0.000 0.714 336 K HN -0.070 nan 8.250 nan 0.000 0.440 337 A N 0.467 123.337 122.820 0.082 0.000 1.858 337 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 337 A C 2.337 179.947 177.584 0.044 0.000 1.190 337 A CA 2.370 54.434 52.037 0.044 0.000 0.617 337 A CB -1.261 17.765 19.000 0.044 0.000 0.827 337 A HN 0.282 nan 8.150 nan 0.000 0.443 338 V N -1.183 118.774 119.914 0.071 0.000 2.407 338 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 338 V C 2.469 178.583 176.094 0.033 0.000 1.055 338 V CA 2.754 65.085 62.300 0.053 0.000 1.049 338 V CB -2.254 29.603 31.823 0.057 0.000 0.662 338 V HN 0.695 nan 8.190 nan 0.000 0.455 339 T N -2.512 112.060 114.554 0.030 0.000 2.867 339 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 339 T C 1.857 176.563 174.700 0.009 0.000 1.057 339 T CA 1.936 64.041 62.100 0.007 0.000 1.136 339 T CB -1.074 67.792 68.868 -0.003 0.000 0.874 339 T HN 0.524 nan 8.240 nan 0.000 0.466 340 T N 2.269 116.830 114.554 0.011 0.000 2.777 340 T HA 0.151 4.501 4.350 -0.000 0.000 0.266 340 T C 1.855 176.559 174.700 0.008 0.000 1.040 340 T CA 0.958 63.057 62.100 -0.001 0.000 1.141 340 T CB -0.519 68.339 68.868 -0.018 0.000 0.868 340 T HN 0.274 nan 8.240 nan 0.000 0.444 341 L N 0.689 121.923 121.223 0.019 0.000 2.191 341 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 341 L C 2.274 179.190 176.870 0.077 0.000 1.103 341 L CA 1.324 56.199 54.840 0.057 0.000 0.769 341 L CB -0.405 41.697 42.059 0.071 0.000 0.908 341 L HN 0.359 nan 8.230 nan 0.000 0.438 342 E N -1.313 118.915 120.200 0.046 0.000 2.479 342 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 342 E C 0.171 176.790 176.600 0.032 0.000 1.049 342 E CA -0.181 56.242 56.400 0.039 0.000 0.870 342 E CB 0.181 29.894 29.700 0.021 0.000 0.944 342 E HN 0.202 nan 8.360 nan 0.000 0.492 343 D N 1.638 122.057 120.400 0.032 0.000 2.393 343 D HA 0.001 4.641 4.640 -0.000 0.000 0.232 343 D C 0.532 176.856 176.300 0.040 0.000 1.192 343 D CA 0.117 54.132 54.000 0.025 0.000 0.882 343 D CB 0.690 41.499 40.800 0.014 0.000 1.038 343 D HN 0.076 nan 8.370 nan 0.000 0.499 344 E N 2.294 122.516 120.200 0.037 0.000 2.204 344 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 344 E C 1.546 178.171 176.600 0.042 0.000 0.990 344 E CA 0.786 57.212 56.400 0.043 0.000 0.821 344 E CB 0.124 29.843 29.700 0.030 0.000 0.750 344 E HN 0.526 nan 8.360 nan 0.000 0.477 345 A N 0.720 123.559 122.820 0.032 0.000 2.209 345 A HA -0.012 4.308 4.320 -0.000 0.000 0.212 345 A C 0.689 178.292 177.584 0.033 0.000 1.158 345 A CA 0.409 52.464 52.037 0.029 0.000 0.742 345 A CB 0.007 19.020 19.000 0.021 0.000 0.790 345 A HN 0.004 nan 8.150 nan 0.000 0.472 346 L N 0.707 121.954 121.223 0.039 0.000 2.322 346 L HA 0.360 4.700 4.340 -0.000 0.000 0.279 346 L C 0.104 177.011 176.870 0.062 0.000 1.036 346 L CA -0.721 54.140 54.840 0.036 0.000 0.807 346 L CB 1.033 43.102 42.059 0.017 0.000 1.226 346 L HN 0.179 nan 8.230 nan 0.000 0.433 347 E N 2.000 122.231 120.200 0.052 0.000 2.398 347 E HA -0.154 4.196 4.350 -0.000 0.000 0.263 347 E C 0.760 177.425 176.600 0.110 0.000 1.046 347 E CA 0.076 56.529 56.400 0.087 0.000 0.908 347 E CB 0.640 30.374 29.700 0.057 0.000 0.963 347 E HN 0.693 nan 8.360 nan 0.000 0.431 348 W N 3.271 124.576 121.300 0.009 0.000 2.338 348 W HA -0.256 4.404 4.660 -0.000 0.000 0.304 348 W C 1.281 177.809 176.519 0.015 0.000 1.212 348 W CA 1.215 58.566 57.345 0.010 0.000 1.264 348 W CB 0.103 29.568 29.460 0.009 0.000 1.142 348 W HN 0.478 nan 8.180 nan 0.000 0.512 349 K N 0.310 120.643 120.400 -0.112 0.000 2.103 349 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 349 K C 1.833 178.295 176.600 -0.230 0.000 1.048 349 K CA 1.982 58.158 56.287 -0.184 0.000 0.930 349 K CB -0.767 31.728 32.500 -0.009 0.000 0.716 349 K HN 0.057 nan 8.250 nan 0.000 0.444 350 V N 0.964 120.781 119.914 -0.161 0.000 2.358 350 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 350 V C 1.901 177.862 176.094 -0.223 0.000 1.047 350 V CA 1.776 63.991 62.300 -0.142 0.000 1.035 350 V CB -0.355 31.416 31.823 -0.087 0.000 0.658 350 V HN 0.313 nan 8.190 nan 0.000 0.452 351 K N -0.167 120.038 120.400 -0.326 0.000 2.057 351 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 351 K C 2.116 178.381 176.600 -0.558 0.000 1.050 351 K CA 1.335 57.386 56.287 -0.393 0.000 0.935 351 K CB -0.384 31.873 32.500 -0.404 0.000 0.715 351 K HN 0.284 nan 8.250 nan 0.000 0.439 352 L N 1.878 122.578 121.223 -0.872 0.000 2.046 352 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 352 L C 1.271 177.953 176.870 -0.313 0.000 1.077 352 L CA 1.575 56.007 54.840 -0.681 0.000 0.747 352 L CB -0.307 41.318 42.059 -0.723 0.000 0.896 352 L HN 0.144 nan 8.230 nan 0.000 0.432 358 T N 2.079 116.660 114.554 0.044 0.000 2.652 358 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 358 T C 1.620 176.369 174.700 0.081 0.000 1.039 358 T CA 1.581 63.724 62.100 0.072 0.000 1.153 358 T CB -0.107 68.788 68.868 0.045 0.000 0.863 358 T HN 0.024 nan 8.240 nan 0.000 0.428 359 K N 1.000 121.427 120.400 0.046 0.000 2.057 359 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 359 K C 2.287 178.919 176.600 0.053 0.000 1.049 359 K CA 1.239 57.548 56.287 0.038 0.000 0.931 359 K CB -0.610 31.899 32.500 0.015 0.000 0.714 359 K HN 0.387 nan 8.250 nan 0.000 0.440 360 I N -0.117 120.488 120.570 0.058 0.000 2.113 360 I HA -0.321 3.849 4.170 -0.000 0.000 0.238 360 I C 2.456 178.624 176.117 0.085 0.000 1.070 360 I CA 1.491 62.828 61.300 0.062 0.000 1.332 360 I CB -0.517 37.518 38.000 0.058 0.000 1.044 360 I HN 0.134 nan 8.210 nan 0.000 0.402 361 Y N 2.027 122.327 120.300 -0.000 0.000 2.049 361 Y HA -0.362 4.188 4.550 -0.000 0.000 0.277 361 Y C 3.037 178.935 175.900 -0.003 0.000 1.143 361 Y CA 2.558 60.657 58.100 -0.002 0.000 1.115 361 Y CB -0.909 37.547 38.460 -0.006 0.000 0.975 361 Y HN 0.338 nan 8.280 nan 0.000 0.487 362 T N -2.603 111.959 114.554 0.013 0.000 2.685 362 T HA -0.284 4.066 4.350 -0.000 0.000 0.268 362 T C 1.813 176.445 174.700 -0.113 0.000 1.034 362 T CA 2.589 64.637 62.100 -0.087 0.000 1.149 362 T CB -1.542 67.327 68.868 0.002 0.000 0.860 362 T HN 0.596 nan 8.240 nan 0.000 0.449 363 T N -0.709 113.824 114.554 -0.035 0.000 2.904 363 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 363 T C 1.669 176.367 174.700 -0.004 0.000 1.059 363 T CA 1.092 63.212 62.100 0.033 0.000 1.137 363 T CB -0.397 68.544 68.868 0.121 0.000 0.879 363 T HN 0.269 nan 8.240 nan 0.000 0.467 364 D N 1.661 122.019 120.400 -0.071 0.000 2.091 364 D HA -0.051 4.589 4.640 -0.000 0.000 0.199 364 D C 2.505 178.722 176.300 -0.138 0.000 0.980 364 D CA 1.636 55.585 54.000 -0.086 0.000 0.831 364 D CB -0.376 40.373 40.800 -0.085 0.000 0.987 364 D HN 0.479 nan 8.370 nan 0.000 0.460 365 V N -0.471 119.273 119.914 -0.283 0.000 2.759 365 V HA 0.008 4.128 4.120 -0.000 0.000 0.256 365 V C 2.243 178.250 176.094 -0.145 0.000 1.080 365 V CA 1.507 63.643 62.300 -0.272 0.000 1.101 365 V CB -0.896 30.624 31.823 -0.504 0.000 0.698 365 V HN 0.082 nan 8.190 nan 0.000 0.477 366 A N 0.671 123.428 122.820 -0.105 0.000 1.933 366 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 366 A C 2.363 179.964 177.584 0.029 0.000 1.175 366 A CA 2.246 54.274 52.037 -0.015 0.000 0.628 366 A CB -0.846 18.180 19.000 0.043 0.000 0.814 366 A HN 0.489 nan 8.150 nan 0.000 0.444 367 V N 0.082 120.007 119.914 0.018 0.000 2.307 367 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 367 V C 2.372 178.472 176.094 0.010 0.000 1.045 367 V CA 2.250 64.562 62.300 0.020 0.000 1.024 367 V CB -0.921 30.903 31.823 0.002 0.000 0.651 367 V HN 0.643 nan 8.190 nan 0.000 0.449 368 E N -0.859 119.333 120.200 -0.014 0.000 2.077 368 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 368 E C 2.279 178.883 176.600 0.007 0.000 0.989 368 E CA 1.631 58.024 56.400 -0.012 0.000 0.800 368 E CB -0.405 29.274 29.700 -0.034 0.000 0.746 368 E HN 0.649 nan 8.360 nan 0.000 0.452 369 C N 0.471 119.776 119.300 0.008 0.000 2.432 369 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 369 C C 2.698 177.744 174.990 0.093 0.000 1.249 369 C CA 0.673 59.716 59.018 0.041 0.000 1.725 369 C CB -0.734 27.019 27.740 0.022 0.000 2.028 369 C HN 0.211 nan 8.230 nan 0.000 0.477 370 V N 1.039 121.011 119.914 0.098 0.000 2.343 370 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 370 V C 2.252 178.403 176.094 0.096 0.000 1.051 370 V CA 2.348 64.734 62.300 0.142 0.000 1.036 370 V CB -0.559 31.342 31.823 0.131 0.000 0.654 370 V HN 0.569 nan 8.190 nan 0.000 0.451 371 I N -0.085 120.513 120.570 0.047 0.000 2.252 371 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 371 I C 2.258 178.365 176.117 -0.017 0.000 1.102 371 I CA 1.534 62.839 61.300 0.008 0.000 1.385 371 I CB -0.448 37.554 38.000 0.004 0.000 1.064 371 I HN 0.291 nan 8.210 nan 0.000 0.414 372 D N 1.285 121.690 120.400 0.008 0.000 2.144 372 D HA -0.027 4.613 4.640 -0.000 0.000 0.199 372 D C 1.237 177.536 176.300 -0.002 0.000 0.984 372 D CA 0.899 54.904 54.000 0.008 0.000 0.834 372 D CB -0.213 40.607 40.800 0.033 0.000 0.955 372 D HN 0.294 nan 8.370 nan 0.000 0.465 376 A N 1.338 124.112 122.820 -0.077 0.000 1.902 376 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 376 A C 2.061 179.644 177.584 -0.000 0.000 1.181 376 A CA 1.698 53.731 52.037 -0.008 0.000 0.623 376 A CB -0.451 18.570 19.000 0.035 0.000 0.818 376 A HN 0.050 nan 8.150 nan 0.000 0.443 377 V N -1.011 118.812 119.914 -0.152 0.000 2.453 377 V HA 0.260 4.380 4.120 -0.000 0.000 0.247 377 V C 1.547 177.521 176.094 -0.199 0.000 1.048 377 V CA 1.161 63.299 62.300 -0.271 0.000 1.049 377 V CB -1.567 29.847 31.823 -0.682 0.000 0.672 377 V HN 1.258 nan 8.190 nan 0.000 0.457 381 S N 0.034 115.658 115.700 -0.128 0.000 2.522 381 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 381 S C 1.455 176.114 174.600 0.099 0.000 0.986 381 S CA 0.476 58.624 58.200 -0.086 0.000 0.929 381 S CB -0.214 62.605 63.200 -0.636 0.000 0.769 381 S HN 0.346 nan 8.310 nan 0.000 0.529 382 Y N 2.483 122.751 120.300 -0.054 0.000 2.511 382 Y HA 0.550 5.100 4.550 -0.000 0.000 0.279 382 Y C 1.047 176.949 175.900 0.003 0.000 1.157 382 Y CA -0.573 57.514 58.100 -0.022 0.000 1.300 382 Y CB -0.372 38.065 38.460 -0.039 0.000 1.052 382 Y HN 0.434 nan 8.280 nan 0.000 0.529 383 A N 0.051 122.902 122.820 0.052 0.000 2.304 383 A HA 0.354 4.674 4.320 -0.000 0.000 0.301 383 A C 1.011 178.579 177.584 -0.027 0.000 1.132 383 A CA -0.618 51.416 52.037 -0.004 0.000 0.819 383 A CB 0.775 19.795 19.000 0.032 0.000 1.094 383 A HN 0.209 nan 8.150 nan 0.000 0.492 384 K N 0.655 121.024 120.400 -0.051 0.000 2.515 384 K HA -0.041 4.279 4.320 -0.000 0.000 0.196 384 K C 0.183 176.763 176.600 -0.033 0.000 1.038 384 K CA 1.156 57.413 56.287 -0.050 0.000 0.967 384 K CB -0.448 32.019 32.500 -0.054 0.000 0.780 384 K HN 0.946 nan 8.250 nan 0.000 0.483 388 F N 2.585 122.505 119.950 -0.050 0.000 2.087 388 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 388 F C -0.508 175.258 175.800 -0.056 0.000 1.100 388 F CA 1.789 59.763 58.000 -0.044 0.000 1.226 388 F CB -1.897 37.076 39.000 -0.045 0.000 0.983 388 F HN 0.232 nan 8.300 nan 0.000 0.479 389 P HA -0.215 nan 4.420 nan 0.000 0.215 389 P C 1.453 178.730 177.300 -0.038 0.000 1.157 389 P CA 1.779 64.866 63.100 -0.022 0.000 0.874 389 P CB -0.152 31.492 31.700 -0.093 0.000 0.790 390 R N -0.503 119.969 120.500 -0.048 0.000 2.075 390 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 390 R C 1.893 178.146 176.300 -0.078 0.000 1.126 390 R CA 1.217 57.275 56.100 -0.069 0.000 0.963 390 R CB -0.851 29.410 30.300 -0.064 0.000 0.858 390 R HN 0.038 nan 8.270 nan 0.000 0.435 391 L N 0.950 122.147 121.223 -0.044 0.000 2.083 391 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 391 L C 2.216 179.084 176.870 -0.003 0.000 1.083 391 L CA 1.189 56.020 54.840 -0.014 0.000 0.752 391 L CB -0.885 41.184 42.059 0.016 0.000 0.899 391 L HN 0.279 nan 8.230 nan 0.000 0.433 392 L N -0.425 120.808 121.223 0.017 0.000 2.027 392 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 392 L C 2.246 179.081 176.870 -0.057 0.000 1.074 392 L CA 1.669 56.513 54.840 0.008 0.000 0.745 392 L CB -0.833 41.246 42.059 0.033 0.000 0.898 392 L HN 0.312 nan 8.230 nan 0.000 0.433 393 N N -0.035 118.615 118.700 -0.084 0.000 2.166 393 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 393 N C 1.649 177.031 175.510 -0.213 0.000 1.019 393 N CA 1.689 54.665 53.050 -0.122 0.000 0.856 393 N CB -0.075 38.345 38.487 -0.112 0.000 0.993 393 N HN 0.599 nan 8.380 nan 0.000 0.426 394 E N 0.351 120.377 120.200 -0.291 0.000 2.158 394 E HA 0.000 4.350 4.350 -0.000 0.000 0.191 394 E C 0.965 177.243 176.600 -0.537 0.000 0.982 394 E CA 0.031 56.112 56.400 -0.532 0.000 0.823 394 E CB 0.252 29.599 29.700 -0.588 0.000 0.766 394 E HN -0.007 nan 8.360 nan 0.000 0.468 398 Y N 3.284 123.383 120.300 -0.336 0.000 2.165 398 Y HA 0.005 4.555 4.550 -0.000 0.000 0.286 398 Y C -0.096 175.881 175.900 0.128 0.000 1.155 398 Y CA 2.171 60.176 58.100 -0.158 0.000 1.164 398 Y CB -2.118 36.308 38.460 -0.058 0.000 0.978 398 Y HN 0.438 nan 8.280 nan 0.000 0.513 399 P HA -0.069 nan 4.420 nan 0.000 0.229 399 P C 1.212 178.562 177.300 0.084 0.000 1.160 399 P CA 1.416 64.582 63.100 0.110 0.000 0.777 399 P CB 0.036 31.763 31.700 0.044 0.000 0.814 400 L N -1.425 119.836 121.223 0.063 0.000 2.221 400 L HA 0.168 4.508 4.340 -0.000 0.000 0.202 400 L C 1.896 178.802 176.870 0.060 0.000 1.074 400 L CA 0.125 54.968 54.840 0.004 0.000 0.795 400 L CB -0.634 41.370 42.059 -0.090 0.000 0.960 400 L HN -0.047 nan 8.230 nan 0.000 0.458 401 F N -0.058 119.805 119.950 -0.145 0.000 2.352 401 F HA 0.249 4.776 4.527 -0.000 0.000 0.304 401 F C 0.738 176.490 175.800 -0.080 0.000 1.215 401 F CA -0.808 57.099 58.000 -0.155 0.000 1.121 401 F CB 0.272 39.187 39.000 -0.142 0.000 1.329 401 F HN -0.015 nan 8.300 nan 0.000 0.528 402 D N 0.792 120.884 120.400 -0.514 0.000 2.701 402 D HA -0.084 4.556 4.640 -0.000 0.000 0.235 402 D C -0.021 176.098 176.300 -0.302 0.000 1.155 402 D CA 1.678 55.372 54.000 -0.511 0.000 0.649 402 D CB -1.381 38.864 40.800 -0.925 0.000 1.050 402 D HN 1.481 nan 8.370 nan 0.000 0.425 403 G N -0.984 107.645 108.800 -0.285 0.000 2.929 403 G HA2 0.313 4.273 3.960 -0.000 0.000 0.335 403 G HA3 0.313 4.273 3.960 -0.000 0.000 0.335 403 G C 0.571 175.394 174.900 -0.128 0.000 1.054 403 G CA 0.021 44.967 45.100 -0.257 0.000 1.067 403 G HN 0.948 nan 8.290 nan 0.000 0.472 404 G N 1.277 110.017 108.800 -0.100 0.000 2.562 404 G HA2 0.318 4.278 3.960 -0.000 0.000 0.233 404 G HA3 0.318 4.278 3.960 -0.000 0.000 0.233 404 G C 1.028 175.907 174.900 -0.036 0.000 1.266 404 G CA 0.335 45.406 45.100 -0.050 0.000 0.852 404 G HN 0.652 nan 8.290 nan 0.000 0.581 405 N N 0.821 119.514 118.700 -0.012 0.000 2.171 405 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 405 N C 2.241 177.743 175.510 -0.014 0.000 1.021 405 N CA 0.661 53.706 53.050 -0.008 0.000 0.854 405 N CB -0.094 38.397 38.487 0.007 0.000 0.994 405 N HN 0.423 nan 8.380 nan 0.000 0.426 406 I N 0.621 121.182 120.570 -0.015 0.000 2.163 406 I HA -0.081 4.089 4.170 -0.000 0.000 0.240 406 I C 2.386 178.493 176.117 -0.016 0.000 1.081 406 I CA 1.327 62.618 61.300 -0.014 0.000 1.353 406 I CB -1.699 36.293 38.000 -0.014 0.000 1.054 406 I HN 0.108 nan 8.210 nan 0.000 0.407 407 G N -0.011 108.778 108.800 -0.020 0.000 2.408 407 G HA2 0.020 3.980 3.960 -0.000 0.000 0.215 407 G HA3 0.020 3.980 3.960 -0.000 0.000 0.215 407 G C 1.761 176.654 174.900 -0.013 0.000 1.156 407 G CA 0.282 45.373 45.100 -0.015 0.000 0.793 407 G HN 0.262 nan 8.290 nan 0.000 0.535 408 L N -1.243 119.964 121.223 -0.027 0.000 2.590 408 L HA 0.263 4.603 4.340 -0.000 0.000 0.181 408 L C 2.934 179.785 176.870 -0.031 0.000 1.134 408 L CA -0.295 54.528 54.840 -0.029 0.000 0.850 408 L CB -0.129 41.887 42.059 -0.072 0.000 1.172 408 L HN -0.129 nan 8.230 nan 0.000 0.498 409 R N 0.783 121.258 120.500 -0.041 0.000 2.083 409 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 409 R C 2.179 178.461 176.300 -0.030 0.000 1.137 409 R CA 1.427 57.507 56.100 -0.034 0.000 0.951 409 R CB -0.841 29.442 30.300 -0.028 0.000 0.851 409 R HN 0.308 nan 8.270 nan 0.000 0.434 410 R N 0.125 120.610 120.500 -0.025 0.000 2.096 410 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 410 R C 2.361 178.638 176.300 -0.039 0.000 1.127 410 R CA 1.248 57.330 56.100 -0.029 0.000 0.968 410 R CB -0.141 30.146 30.300 -0.021 0.000 0.861 410 R HN 0.005 nan 8.270 nan 0.000 0.440 411 R N 0.738 121.218 120.500 -0.032 0.000 2.075 411 R HA -0.015 4.325 4.340 -0.000 0.000 0.232 411 R C 0.919 177.194 176.300 -0.042 0.000 1.126 411 R CA 1.143 57.223 56.100 -0.035 0.000 0.963 411 R CB -0.329 29.959 30.300 -0.021 0.000 0.858 411 R HN 0.301 nan 8.270 nan 0.000 0.435 415 R N 1.100 121.529 120.500 -0.119 0.000 2.103 415 R HA -0.045 4.295 4.340 -0.000 0.000 0.242 415 R C 0.680 176.899 176.300 -0.136 0.000 1.142 415 R CA 1.581 57.619 56.100 -0.104 0.000 0.960 415 R CB -0.179 30.081 30.300 -0.067 0.000 0.858 415 R HN 0.151 nan 8.270 nan 0.000 0.439 419 L N 1.540 122.711 121.223 -0.087 0.000 2.485 419 L HA 0.071 4.411 4.340 -0.000 0.000 0.275 419 L C 1.732 178.623 176.870 0.036 0.000 1.207 419 L CA 0.419 55.251 54.840 -0.012 0.000 0.855 419 L CB 0.559 42.625 42.059 0.012 0.000 1.114 419 L HN 0.631 nan 8.230 nan 0.000 0.485 420 E N 1.498 121.716 120.200 0.029 0.000 2.118 420 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 420 E C 0.449 177.082 176.600 0.055 0.000 0.992 420 E CA 1.425 57.847 56.400 0.037 0.000 0.804 420 E CB 0.276 29.989 29.700 0.021 0.000 0.741 420 E HN 0.662 nan 8.360 nan 0.000 0.458 421 D N -0.171 120.263 120.400 0.056 0.000 2.370 421 D HA -0.047 4.593 4.640 -0.000 0.000 0.230 421 D C -0.431 175.908 176.300 0.066 0.000 1.143 421 D CA -0.097 53.931 54.000 0.046 0.000 0.834 421 D CB -0.405 40.414 40.800 0.031 0.000 0.944 421 D HN 0.300 nan 8.370 nan 0.000 0.504 422 Y N 2.078 122.349 120.300 -0.049 0.000 2.721 422 Y HA -0.073 4.477 4.550 -0.000 0.000 0.329 422 Y C 0.151 175.995 175.900 -0.093 0.000 1.211 422 Y CA 0.301 58.354 58.100 -0.078 0.000 1.512 422 Y CB 0.416 38.821 38.460 -0.092 0.000 1.249 422 Y HN -0.147 nan 8.280 nan 0.000 0.549 423 E N 8.707 128.572 120.200 -0.559 0.000 2.183 423 E HA 0.147 4.497 4.350 -0.000 0.000 0.250 423 E C -1.987 174.063 176.600 -0.917 0.000 0.901 423 E CA -1.941 54.116 56.400 -0.573 0.000 0.741 423 E CB 1.309 30.863 29.700 -0.244 0.000 1.182 423 E HN 0.644 nan 8.360 nan 0.000 0.425 424 P HA -0.181 nan 4.420 nan 0.000 0.216 424 P C -0.029 176.594 177.300 -1.127 0.000 1.157 424 P CA 1.407 63.654 63.100 -1.422 0.000 0.880 424 P CB 0.123 30.897 31.700 -1.544 0.000 0.791 425 W N -2.059 119.146 121.300 -0.159 0.000 3.067 425 W HA 0.579 5.239 4.660 -0.000 0.000 0.417 425 W C 1.706 178.179 176.519 -0.077 0.000 1.029 425 W CA -0.268 57.027 57.345 -0.083 0.000 1.992 425 W CB -0.684 28.804 29.460 0.047 0.000 1.122 425 W HN -0.116 nan 8.180 nan 0.000 0.681 426 A N 1.111 123.918 122.820 -0.023 0.000 1.940 426 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 426 A C 2.177 179.763 177.584 0.002 0.000 1.176 426 A CA 2.051 54.085 52.037 -0.006 0.000 0.631 426 A CB -0.674 18.288 19.000 -0.064 0.000 0.814 426 A HN 0.285 nan 8.150 nan 0.000 0.446 427 A N -1.795 121.013 122.820 -0.020 0.000 2.209 427 A HA 0.153 4.473 4.320 -0.000 0.000 0.212 427 A C 1.949 179.506 177.584 -0.045 0.000 1.158 427 A CA 1.843 53.864 52.037 -0.027 0.000 0.742 427 A CB -0.422 18.557 19.000 -0.035 0.000 0.790 427 A HN 0.423 nan 8.150 nan 0.000 0.472 428 T N -2.775 111.735 114.554 -0.073 0.000 3.138 428 T HA 0.148 4.498 4.350 -0.000 0.000 0.245 428 T C 1.015 175.546 174.700 -0.282 0.000 0.982 428 T CA 0.606 62.547 62.100 -0.263 0.000 1.134 428 T CB -0.090 68.470 68.868 -0.514 0.000 1.032 428 T HN 0.500 nan 8.240 nan 0.000 0.442 429 Y N 1.292 121.637 120.300 0.076 0.000 2.507 429 Y HA 0.439 4.989 4.550 -0.000 0.000 0.254 429 Y C 1.687 177.609 175.900 0.038 0.000 1.171 429 Y CA -0.262 57.864 58.100 0.044 0.000 1.238 429 Y CB 0.445 38.931 38.460 0.043 0.000 1.148 429 Y HN 0.455 nan 8.280 nan 0.000 0.525 430 G N 0.678 109.561 108.800 0.140 0.000 2.539 430 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 430 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 430 G C -0.130 174.821 174.900 0.086 0.000 1.233 430 G CA -0.134 45.018 45.100 0.088 0.000 0.936 430 G HN 0.242 nan 8.290 nan 0.000 0.571 431 S N 0.000 115.735 115.700 0.058 0.000 2.498 431 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 431 S CA 0.000 58.225 58.200 0.041 0.000 1.107 431 S CB 0.000 63.213 63.200 0.022 0.000 0.593 431 S HN 0.000 nan 8.310 nan 0.000 0.517