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 3kcj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYQPTPEDR FTFGLWTVGW QGRDPFGDAT RRALDPVESV RRLAELGAHG DATA SEQUENCE VTFHDDDLIP FGSSDSEREE HVKRFRQALD DTGMKVPMAT TNLFTHPVFK DATA SEQUENCE DGGFTANDRD VRRYALRKTI RNIDLAVELG AETYVAWGGR EGAESGGAKD DATA SEQUENCE VRDALDRMKE AFDLLGEYVT SQGYDIRFAI EPKPNEPRGD ILLPTVGHAL DATA SEQUENCE AFIERLERPE LYGVNPEVGH EQMAGLNFPH GIAQALWAGK LFHIDLNGQN DATA SEQUENCE GIKYDQDLRF GAGDLRAAFW LVDLLESAGY SGPRHFDFKP PRTEDFDGVW DATA SEQUENCE ASAAGCMRNY LILKERAAAF RADPEVQEAL RASRLDELAR PTAADGLQAL DATA SEQUENCE LDDRSAFEEF DVDAAAARGM AFERLDQLAM DHLLGARG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.350 4.480 -0.216 0.000 0.227 1 M C 0.000 176.019 176.300 -0.469 0.000 1.140 1 M CA 0.000 55.173 55.300 -0.211 0.000 0.988 1 M CB 0.000 32.545 32.600 -0.091 0.000 1.302 2 N N 0.526 118.960 118.700 -0.444 0.000 2.448 2 N HA 0.624 5.113 4.740 -0.417 0.000 0.274 2 N C -1.455 173.586 175.510 -0.783 0.000 1.239 2 N CA 0.004 52.771 53.050 -0.472 0.000 0.982 2 N CB 0.866 39.275 38.487 -0.130 0.000 1.199 2 N HN 0.348 nan 8.380 nan 0.000 0.576 3 Y N -0.494 119.843 120.300 0.061 0.000 2.535 3 Y HA 0.051 4.659 4.550 0.097 0.000 0.351 3 Y C -1.153 174.803 175.900 0.094 0.000 1.050 3 Y CA -0.546 57.606 58.100 0.086 0.000 1.168 3 Y CB -0.034 38.478 38.460 0.088 0.000 1.116 3 Y HN -0.086 nan 8.280 nan 0.000 0.654 4 Q N 4.259 124.157 119.800 0.163 0.000 2.274 4 Q HA 0.377 4.805 4.340 0.147 0.000 0.256 4 Q C -1.778 174.335 176.000 0.189 0.000 0.927 4 Q CA -2.476 53.415 55.803 0.147 0.000 0.939 4 Q CB 1.201 29.992 28.738 0.089 0.000 1.201 4 Q HN 0.075 nan 8.270 nan 0.000 0.426 5 P HA 0.345 5.169 4.420 0.368 -0.183 0.281 5 P C 0.082 177.517 177.300 0.226 0.000 1.249 5 P CA -1.026 62.263 63.100 0.316 0.000 0.810 5 P CB 1.245 33.193 31.700 0.413 0.000 1.008 6 T N -0.079 114.597 114.554 0.203 0.000 2.906 6 T HA 0.379 4.809 4.350 0.133 0.000 0.295 6 T C -1.527 173.251 174.700 0.130 0.000 1.061 6 T CA -3.004 59.178 62.100 0.135 0.000 1.000 6 T CB 0.534 69.453 68.868 0.085 0.000 1.103 6 T HN -0.297 nan 8.240 nan 0.000 0.486 7 P HA -0.199 4.366 4.420 0.243 0.000 0.219 7 P C 1.246 178.604 177.300 0.096 0.000 1.144 7 P CA 0.775 63.983 63.100 0.179 0.000 0.806 7 P CB 0.431 32.233 31.700 0.170 0.000 0.771 8 E N -0.342 119.867 120.200 0.015 0.000 2.268 8 E HA -0.140 4.163 4.350 -0.080 0.000 0.195 8 E C 1.479 177.957 176.600 -0.203 0.000 0.995 8 E CA 0.738 57.093 56.400 -0.075 0.000 0.836 8 E CB -0.237 29.438 29.700 -0.041 0.000 0.763 8 E HN 0.341 nan 8.360 nan 0.000 0.491 9 D N 0.287 120.545 120.400 -0.237 0.000 2.371 9 D HA -0.028 4.357 4.640 -0.425 0.000 0.221 9 D C 0.165 175.969 176.300 -0.827 0.000 0.986 9 D CA 0.031 53.712 54.000 -0.532 0.000 0.899 9 D CB 0.290 40.728 40.800 -0.603 0.000 0.902 9 D HN -0.079 nan 8.370 nan 0.000 0.530 10 R N -1.542 118.609 120.500 -0.583 0.000 3.531 10 R HA -0.282 3.578 4.340 -0.800 0.000 0.280 10 R C -0.537 175.511 176.300 -0.419 0.000 1.130 10 R CA -0.043 55.683 56.100 -0.625 0.000 0.757 10 R CB -2.670 27.238 30.300 -0.653 0.000 1.218 10 R HN 0.005 nan 8.270 nan 0.000 0.454 11 F N 0.862 120.775 119.950 -0.060 0.000 2.420 11 F HA 0.408 4.752 4.527 -0.304 0.000 0.352 11 F C 1.599 177.445 175.800 0.077 0.000 1.108 11 F CA -1.223 56.738 58.000 -0.065 0.000 1.162 11 F CB 0.443 39.527 39.000 0.140 0.000 1.118 11 F HN -0.436 nan 8.300 nan 0.000 0.510 12 T N 0.722 115.344 114.554 0.112 0.000 2.916 12 T HA 0.433 5.037 4.350 0.423 0.000 0.292 12 T C -0.386 174.323 174.700 0.015 0.000 1.055 12 T CA -1.042 61.209 62.100 0.253 0.000 1.009 12 T CB 1.337 70.402 68.868 0.329 0.000 1.118 12 T HN -0.138 nan 8.240 nan 0.000 0.497 13 F N 0.618 120.720 119.950 0.253 0.000 2.588 13 F HA 0.416 4.881 4.527 -0.102 0.000 0.310 13 F C 1.253 177.062 175.800 0.014 0.000 1.082 13 F CA -0.772 57.274 58.000 0.077 0.000 0.929 13 F CB 2.007 41.102 39.000 0.160 0.000 1.254 13 F HN 0.194 nan 8.300 nan 0.000 0.455 14 G N 1.979 110.648 108.800 -0.218 0.000 2.444 14 G HA2 0.136 3.967 3.960 -0.216 0.000 0.268 14 G HA3 0.136 2.595 3.960 -2.502 0.000 0.268 14 G C 0.808 175.448 174.900 -0.433 0.000 1.203 14 G CA -0.553 44.057 45.100 -0.817 0.000 0.835 14 G HN 0.428 nan 8.290 nan 0.000 0.543 15 L N 2.160 123.420 121.223 0.063 0.000 2.127 15 L HA -0.217 4.249 4.340 0.211 0.000 0.211 15 L C 2.170 179.182 176.870 0.236 0.000 1.089 15 L CA 0.414 55.400 54.840 0.242 0.000 0.757 15 L CB 0.185 42.467 42.059 0.371 0.000 0.899 15 L HN 0.197 nan 8.230 nan 0.000 0.434 16 W N 0.011 121.488 121.300 0.294 0.000 2.825 16 W HA -0.084 4.723 4.660 0.244 0.000 0.243 16 W C 0.567 177.198 176.519 0.187 0.000 1.293 16 W CA -0.499 57.001 57.345 0.259 0.000 1.403 16 W CB -0.923 28.723 29.460 0.309 0.000 1.134 16 W HN -0.047 nan 8.180 nan 0.000 0.666 17 T N 0.953 115.289 114.554 -0.363 0.000 2.739 17 T HA -0.108 4.061 4.350 -0.302 0.000 0.249 17 T C 2.055 176.604 174.700 -0.252 0.000 1.050 17 T CA 0.115 61.995 62.100 -0.367 0.000 1.165 17 T CB -0.248 68.375 68.868 -0.408 0.000 0.872 17 T HN -0.459 nan 8.240 nan 0.000 0.411 18 V N 1.590 121.398 119.914 -0.177 0.000 2.720 18 V HA -0.127 3.811 4.120 -0.304 0.000 0.256 18 V C 1.361 177.416 176.094 -0.066 0.000 1.082 18 V CA 0.437 62.623 62.300 -0.189 0.000 1.101 18 V CB 0.131 31.880 31.823 -0.125 0.000 0.693 18 V HN -0.067 nan 8.190 nan 0.000 0.479 19 G N -0.309 108.535 108.800 0.072 0.000 3.042 19 G HA2 0.113 4.164 3.960 0.152 0.000 0.212 19 G HA3 0.113 4.193 3.960 0.201 0.000 0.212 19 G C -0.045 174.990 174.900 0.224 0.000 1.166 19 G CA -0.874 44.325 45.100 0.165 0.000 0.767 19 G HN -0.140 nan 8.290 nan 0.000 0.546 20 W N 2.024 123.331 121.300 0.012 0.000 2.397 20 W HA 0.043 4.753 4.660 0.083 0.000 0.327 20 W C 0.469 176.987 176.519 -0.001 0.000 1.421 20 W CA -1.974 55.385 57.345 0.024 0.000 1.288 20 W CB 0.518 29.965 29.460 -0.022 0.000 1.312 20 W HN -0.494 nan 8.180 nan 0.000 0.559 21 Q N 6.050 125.615 119.800 -0.392 0.000 2.435 21 Q HA -0.075 4.084 4.340 -0.301 0.000 0.207 21 Q C 1.135 176.633 176.000 -0.837 0.000 0.956 21 Q CA 0.032 55.556 55.803 -0.465 0.000 0.917 21 Q CB 0.159 28.753 28.738 -0.240 0.000 0.997 21 Q HN 0.262 nan 8.270 nan 0.000 0.497 22 G N 0.491 108.208 108.800 -1.804 0.000 2.159 22 G HA2 -0.217 1.913 3.960 -3.051 0.000 0.227 22 G HA3 -0.217 3.136 3.960 -1.012 0.000 0.227 22 G C -0.718 173.653 174.900 -0.882 0.000 0.986 22 G CA -0.411 43.642 45.100 -1.744 0.000 0.651 22 G HN -0.061 nan 8.290 nan 0.000 0.523 23 R N 1.927 122.075 120.500 -0.587 0.000 2.316 23 R HA 0.273 4.537 4.340 -0.127 0.000 0.314 23 R C 0.045 176.441 176.300 0.160 0.000 1.069 23 R CA -0.613 55.407 56.100 -0.133 0.000 0.959 23 R CB 0.457 30.713 30.300 -0.073 0.000 0.987 23 R HN -0.164 nan 8.270 nan 0.000 0.446 24 D N 5.113 125.604 120.400 0.151 0.000 2.654 24 D HA 0.244 5.054 4.640 0.284 0.000 0.255 24 D C -1.565 174.767 176.300 0.052 0.000 1.101 24 D CA -2.041 52.086 54.000 0.211 0.000 1.116 24 D CB 0.245 41.208 40.800 0.273 0.000 1.348 24 D HN -0.240 nan 8.370 nan 0.000 0.609 25 P HA -0.026 4.257 4.420 -0.229 0.000 0.225 25 P C 0.704 177.686 177.300 -0.529 0.000 1.148 25 P CA 0.869 63.779 63.100 -0.316 0.000 0.779 25 P CB 0.073 31.482 31.700 -0.485 0.000 0.780 26 F N -0.674 119.268 119.950 -0.013 0.000 2.688 26 F HA 0.500 5.014 4.527 -0.020 0.000 0.310 26 F C 1.329 177.117 175.800 -0.021 0.000 1.098 26 F CA -0.164 57.823 58.000 -0.022 0.000 1.228 26 F CB 0.712 39.690 39.000 -0.037 0.000 1.042 26 F HN -0.121 nan 8.300 nan 0.000 0.557 27 G N 0.251 109.107 108.800 0.094 0.000 2.698 27 G HA2 0.039 4.024 3.960 0.042 0.000 0.293 27 G HA3 0.039 4.028 3.960 0.048 0.000 0.293 27 G C -1.353 173.541 174.900 -0.009 0.000 1.437 27 G CA -0.477 44.650 45.100 0.044 0.000 0.852 27 G HN -0.258 nan 8.290 nan 0.000 0.499 28 D N 0.981 121.362 120.400 -0.032 0.000 2.383 28 D HA 0.072 4.679 4.640 -0.056 0.000 0.248 28 D C 1.187 177.420 176.300 -0.113 0.000 1.170 28 D CA -0.392 53.572 54.000 -0.061 0.000 0.977 28 D CB 1.109 41.878 40.800 -0.051 0.000 1.120 28 D HN -0.032 nan 8.370 nan 0.000 0.481 29 A N 0.166 122.903 122.820 -0.138 0.000 2.520 29 A HA 0.039 4.170 4.320 -0.315 0.000 0.235 29 A C 0.951 178.415 177.584 -0.200 0.000 1.065 29 A CA 0.290 52.198 52.037 -0.215 0.000 0.764 29 A CB 0.134 19.026 19.000 -0.179 0.000 1.002 29 A HN 0.066 nan 8.150 nan 0.000 0.502 30 T N -1.327 113.065 114.554 -0.270 0.000 3.010 30 T HA 0.080 4.327 4.350 -0.173 0.000 0.257 30 T C 0.707 175.246 174.700 -0.267 0.000 1.020 30 T CA -0.112 61.849 62.100 -0.231 0.000 0.938 30 T CB 0.378 69.109 68.868 -0.230 0.000 1.049 30 T HN 0.067 nan 8.240 nan 0.000 0.522 31 R N 1.482 121.800 120.500 -0.303 0.000 2.744 31 R HA 0.223 4.340 4.340 -0.372 0.000 0.279 31 R C -0.686 175.534 176.300 -0.133 0.000 0.977 31 R CA -0.813 55.079 56.100 -0.346 0.000 0.906 31 R CB 1.356 31.312 30.300 -0.573 0.000 1.197 31 R HN -0.302 nan 8.270 nan 0.000 0.463 32 R N 1.379 121.894 120.500 0.026 0.000 2.637 32 R HA 0.168 4.542 4.340 0.057 0.000 0.269 32 R C 0.476 176.911 176.300 0.224 0.000 1.089 32 R CA -0.482 55.701 56.100 0.139 0.000 1.177 32 R CB 0.291 30.707 30.300 0.193 0.000 1.091 32 R HN 0.066 nan 8.270 nan 0.000 0.540 33 A N 2.713 125.618 122.820 0.141 0.000 2.445 33 A HA 0.043 4.446 4.320 0.138 0.000 0.242 33 A C 0.281 177.950 177.584 0.143 0.000 1.075 33 A CA -0.727 51.392 52.037 0.136 0.000 0.777 33 A CB 0.310 19.368 19.000 0.097 0.000 1.013 33 A HN 0.177 nan 8.150 nan 0.000 0.493 34 L N 1.693 122.996 121.223 0.133 0.000 2.309 34 L HA 0.121 4.467 4.340 0.011 0.000 0.282 34 L C -0.073 176.855 176.870 0.097 0.000 1.036 34 L CA -0.703 54.184 54.840 0.078 0.000 0.806 34 L CB 1.060 43.176 42.059 0.096 0.000 1.220 34 L HN 0.098 nan 8.230 nan 0.000 0.429 35 D N 4.565 125.011 120.400 0.077 0.000 2.348 35 D HA 0.227 4.932 4.640 0.108 0.000 0.253 35 D C -0.793 175.584 176.300 0.128 0.000 1.161 35 D CA -2.161 51.898 54.000 0.098 0.000 0.876 35 D CB 1.047 41.893 40.800 0.077 0.000 1.160 35 D HN 0.016 nan 8.370 nan 0.000 0.459 36 P HA -0.166 4.378 4.420 0.208 0.000 0.217 36 P C 1.150 178.596 177.300 0.244 0.000 1.151 36 P CA 1.045 64.266 63.100 0.202 0.000 0.849 36 P CB 0.345 32.139 31.700 0.157 0.000 0.787 37 V N -0.231 119.804 119.914 0.202 0.000 2.343 37 V HA -0.299 3.922 4.120 0.168 0.000 0.247 37 V C 1.924 178.065 176.094 0.078 0.000 1.051 37 V CA 0.684 63.070 62.300 0.144 0.000 1.036 37 V CB -0.326 31.558 31.823 0.101 0.000 0.654 37 V HN -0.129 nan 8.190 nan 0.000 0.451 38 E N 0.514 120.754 120.200 0.067 0.000 2.077 38 E HA -0.165 4.174 4.350 -0.020 0.000 0.193 38 E C 2.238 178.855 176.600 0.029 0.000 0.989 38 E CA 1.577 57.989 56.400 0.019 0.000 0.800 38 E CB 0.041 29.748 29.700 0.012 0.000 0.746 38 E HN 0.280 nan 8.360 nan 0.000 0.452 39 S N 0.012 115.790 115.700 0.131 0.000 2.356 39 S HA -0.132 4.532 4.470 0.322 0.000 0.223 39 S C 1.880 176.546 174.600 0.109 0.000 1.032 39 S CA 1.181 59.507 58.200 0.210 0.000 1.005 39 S CB -0.286 63.075 63.200 0.269 0.000 0.867 39 S HN 0.240 nan 8.310 nan 0.000 0.449 40 V N 1.697 121.679 119.914 0.114 0.000 2.332 40 V HA -0.399 3.779 4.120 0.097 0.000 0.248 40 V C 2.280 178.358 176.094 -0.026 0.000 1.055 40 V CA 1.222 63.559 62.300 0.061 0.000 1.038 40 V CB -0.135 31.703 31.823 0.025 0.000 0.651 40 V HN -0.003 nan 8.190 nan 0.000 0.450 41 R N -0.130 120.334 120.500 -0.059 0.000 2.066 41 R HA -0.176 4.109 4.340 -0.091 0.000 0.232 41 R C 2.405 178.589 176.300 -0.192 0.000 1.131 41 R CA 0.687 56.722 56.100 -0.108 0.000 0.955 41 R CB -0.353 29.887 30.300 -0.100 0.000 0.851 41 R HN 0.200 nan 8.270 nan 0.000 0.432 42 R N 0.706 121.018 120.500 -0.314 0.000 2.073 42 R HA -0.100 3.914 4.340 -0.544 0.000 0.234 42 R C 2.019 178.040 176.300 -0.465 0.000 1.134 42 R CA 1.034 56.766 56.100 -0.614 0.000 0.952 42 R CB -0.553 28.927 30.300 -1.366 0.000 0.850 42 R HN 0.223 nan 8.270 nan 0.000 0.433 43 L N 0.204 121.266 121.223 -0.267 0.000 2.083 43 L HA -0.133 4.112 4.340 -0.159 0.000 0.209 43 L C 2.576 179.418 176.870 -0.047 0.000 1.083 43 L CA 1.335 56.104 54.840 -0.117 0.000 0.752 43 L CB -0.622 41.437 42.059 -0.001 0.000 0.899 43 L HN 0.150 nan 8.230 nan 0.000 0.433 44 A N 0.344 123.134 122.820 -0.050 0.000 1.933 44 A HA -0.194 4.142 4.320 0.027 0.000 0.218 44 A C 2.293 179.856 177.584 -0.034 0.000 1.175 44 A CA 0.997 53.022 52.037 -0.020 0.000 0.628 44 A CB -0.133 18.844 19.000 -0.039 0.000 0.814 44 A HN 0.191 nan 8.150 nan 0.000 0.444 45 E N -0.492 119.653 120.200 -0.092 0.000 2.150 45 E HA -0.154 4.160 4.350 -0.060 0.000 0.193 45 E C 1.966 178.532 176.600 -0.057 0.000 0.985 45 E CA 0.380 56.726 56.400 -0.089 0.000 0.814 45 E CB -0.067 29.543 29.700 -0.150 0.000 0.752 45 E HN 0.482 nan 8.360 nan 0.000 0.466 46 L N -0.441 120.746 121.223 -0.059 0.000 2.478 46 L HA 0.109 4.444 4.340 -0.009 0.000 0.223 46 L C 0.860 177.773 176.870 0.072 0.000 1.140 46 L CA -0.187 54.650 54.840 -0.005 0.000 0.842 46 L CB 0.125 42.172 42.059 -0.020 0.000 0.953 46 L HN -0.305 nan 8.230 nan 0.000 0.452 47 G N -0.551 108.303 108.800 0.091 0.000 2.148 47 G HA2 -0.155 3.877 3.960 0.121 0.000 0.203 47 G HA3 -0.155 3.907 3.960 0.171 0.000 0.203 47 G C -0.368 174.683 174.900 0.251 0.000 0.993 47 G CA -0.687 44.506 45.100 0.155 0.000 0.661 47 G HN 0.028 nan 8.290 nan 0.000 0.518 48 A N 0.679 123.659 122.820 0.267 0.000 2.406 48 A HA 0.223 4.863 4.320 0.534 0.000 0.243 48 A C 1.300 179.068 177.584 0.308 0.000 1.082 48 A CA -0.562 51.712 52.037 0.394 0.000 0.786 48 A CB 0.551 19.815 19.000 0.440 0.000 1.029 48 A HN -0.225 nan 8.150 nan 0.000 0.495 49 H N 1.781 120.984 119.070 0.222 0.000 2.516 49 H HA -0.050 4.559 4.556 0.088 0.000 0.284 49 H C 0.854 176.256 175.328 0.124 0.000 0.999 49 H CA 0.050 56.170 56.048 0.120 0.000 1.303 49 H CB 0.467 30.261 29.762 0.053 0.000 1.452 49 H HN 0.360 nan 8.280 nan 0.000 0.530 50 G N -0.939 107.967 108.800 0.177 0.000 2.488 50 G HA2 0.215 4.195 3.960 0.034 0.000 0.301 50 G HA3 0.215 4.213 3.960 0.063 0.000 0.301 50 G C -1.521 173.548 174.900 0.282 0.000 1.339 50 G CA -0.697 44.475 45.100 0.120 0.000 0.803 50 G HN -0.328 nan 8.290 nan 0.000 0.482 51 V N -1.492 118.593 119.914 0.287 0.000 3.141 51 V HA 0.791 5.156 4.120 0.409 0.000 0.312 51 V C -0.599 175.743 176.094 0.413 0.000 1.157 51 V CA -1.566 60.962 62.300 0.380 0.000 1.041 51 V CB 2.424 34.490 31.823 0.406 0.000 1.071 51 V HN 0.185 nan 8.190 nan 0.000 0.441 52 T N 0.408 115.225 114.554 0.438 0.000 2.887 52 T HA 0.594 5.202 4.350 0.430 0.000 0.292 52 T C 0.105 175.182 174.700 0.627 0.000 1.087 52 T CA -0.701 61.657 62.100 0.430 0.000 1.009 52 T CB 1.295 70.316 68.868 0.254 0.000 1.203 52 T HN 0.027 nan 8.240 nan 0.000 0.518 53 F N -0.338 119.815 119.950 0.338 0.000 2.693 53 F HA 0.336 5.250 4.527 0.644 0.000 0.309 53 F C -1.416 174.427 175.800 0.071 0.000 1.129 53 F CA -0.734 57.471 58.000 0.342 0.000 0.948 53 F CB 0.477 39.558 39.000 0.136 0.000 1.315 53 F HN -0.116 nan 8.300 nan 0.000 0.447 54 H N 2.050 121.232 119.070 0.187 0.000 2.483 54 H HA 0.355 4.784 4.556 -0.212 0.000 0.338 54 H C 1.293 176.753 175.328 0.221 0.000 1.152 54 H CA -0.967 55.062 56.048 -0.031 0.000 1.264 54 H CB 0.740 30.451 29.762 -0.085 0.000 1.510 54 H HN 0.091 nan 8.280 nan 0.000 0.530 55 D N 1.430 121.997 120.400 0.278 0.000 2.133 55 D HA -0.345 4.605 4.640 0.516 0.000 0.192 55 D C 0.637 177.081 176.300 0.241 0.000 1.001 55 D CA 0.975 55.172 54.000 0.327 0.000 0.844 55 D CB -0.077 40.851 40.800 0.215 0.000 0.944 55 D HN 0.366 nan 8.370 nan 0.000 0.447 56 D N 0.490 121.004 120.400 0.189 0.000 2.350 56 D HA -0.114 4.608 4.640 0.136 0.000 0.216 56 D C 1.697 178.075 176.300 0.131 0.000 0.968 56 D CA -0.043 54.044 54.000 0.144 0.000 0.894 56 D CB 0.107 40.981 40.800 0.123 0.000 0.909 56 D HN 0.259 nan 8.370 nan 0.000 0.520 57 D N -0.401 120.123 120.400 0.207 0.000 2.183 57 D HA -0.066 4.687 4.640 0.189 0.000 0.205 57 D C 1.897 178.248 176.300 0.085 0.000 0.962 57 D CA 0.499 54.629 54.000 0.217 0.000 0.849 57 D CB 0.315 41.357 40.800 0.404 0.000 0.978 57 D HN -0.019 nan 8.370 nan 0.000 0.488 58 L N -0.429 120.807 121.223 0.021 0.000 2.168 58 L HA 0.050 4.245 4.340 -0.242 0.000 0.203 58 L C -0.409 176.327 176.870 -0.224 0.000 1.078 58 L CA 0.301 55.018 54.840 -0.204 0.000 0.780 58 L CB 0.341 42.117 42.059 -0.472 0.000 0.939 58 L HN -0.308 nan 8.230 nan 0.000 0.451 59 I N -0.203 120.281 120.570 -0.144 0.000 2.390 59 I HA 0.318 4.215 4.170 -0.456 0.000 0.283 59 I C -2.691 173.350 176.117 -0.126 0.000 1.016 59 I CA -2.693 58.483 61.300 -0.207 0.000 1.151 59 I CB 0.295 38.255 38.000 -0.067 0.000 1.293 59 I HN -0.420 nan 8.210 nan 0.000 0.458 60 P HA -0.086 4.353 4.420 0.032 0.000 0.261 60 P C 0.697 178.036 177.300 0.066 0.000 1.173 60 P CA -0.503 62.585 63.100 -0.021 0.000 0.760 60 P CB 0.099 31.781 31.700 -0.030 0.000 0.783 61 F N 5.378 125.341 119.950 0.022 0.000 2.629 61 F HA -0.206 4.353 4.527 0.052 0.000 0.377 61 F C 1.372 177.205 175.800 0.056 0.000 1.101 61 F CA 0.904 58.937 58.000 0.055 0.000 1.301 61 F CB 0.431 39.490 39.000 0.098 0.000 1.062 61 F HN 0.152 nan 8.300 nan 0.000 0.583 62 G N 2.918 111.379 108.800 -0.564 0.000 2.143 62 G HA2 -0.259 3.437 3.960 -0.442 0.000 0.249 62 G HA3 -0.259 3.678 3.960 -0.039 0.000 0.249 62 G C 0.226 175.062 174.900 -0.107 0.000 0.981 62 G CA 0.132 45.062 45.100 -0.284 0.000 0.665 62 G HN 0.845 nan 8.290 nan 0.000 0.528 63 S N 1.618 117.265 115.700 -0.088 0.000 2.576 63 S HA 0.013 4.497 4.470 0.023 0.000 0.276 63 S C 1.230 175.821 174.600 -0.015 0.000 1.339 63 S CA -0.728 57.466 58.200 -0.010 0.000 1.039 63 S CB 0.860 64.074 63.200 0.024 0.000 0.902 63 S HN -0.122 nan 8.310 nan 0.000 0.516 64 S N 3.168 118.878 115.700 0.017 0.000 2.603 64 S HA 0.332 4.800 4.470 -0.003 0.000 0.268 64 S C 0.480 175.093 174.600 0.022 0.000 1.317 64 S CA -0.615 57.592 58.200 0.012 0.000 1.012 64 S CB 0.607 63.818 63.200 0.019 0.000 0.926 64 S HN 0.111 nan 8.310 nan 0.000 0.539 65 D N 0.536 120.946 120.400 0.017 0.000 2.265 65 D HA -0.155 4.501 4.640 0.026 0.000 0.208 65 D C 1.490 177.809 176.300 0.032 0.000 0.977 65 D CA 0.624 54.639 54.000 0.024 0.000 0.871 65 D CB -0.024 40.789 40.800 0.021 0.000 0.925 65 D HN 0.284 nan 8.370 nan 0.000 0.485 66 S N 0.802 116.518 115.700 0.028 0.000 2.345 66 S HA -0.180 4.303 4.470 0.021 0.000 0.219 66 S C 1.830 176.447 174.600 0.029 0.000 1.031 66 S CA 0.773 58.987 58.200 0.024 0.000 0.984 66 S CB 0.231 63.441 63.200 0.017 0.000 0.874 66 S HN 0.238 nan 8.310 nan 0.000 0.451 67 E N 0.714 120.942 120.200 0.046 0.000 2.077 67 E HA -0.081 4.271 4.350 0.003 0.000 0.193 67 E C 1.926 178.616 176.600 0.151 0.000 0.989 67 E CA 0.417 56.861 56.400 0.073 0.000 0.800 67 E CB -0.053 29.725 29.700 0.130 0.000 0.746 67 E HN 0.233 nan 8.360 nan 0.000 0.452 68 R N 1.238 121.821 120.500 0.137 0.000 2.094 68 R HA -0.206 4.246 4.340 0.185 0.000 0.239 68 R C 1.660 178.026 176.300 0.109 0.000 1.137 68 R CA 0.918 57.098 56.100 0.133 0.000 0.943 68 R CB -0.112 30.230 30.300 0.070 0.000 0.850 68 R HN 0.199 nan 8.270 nan 0.000 0.433 69 E N -0.686 119.555 120.200 0.067 0.000 2.153 69 E HA -0.240 4.145 4.350 0.058 0.000 0.194 69 E C 1.898 178.520 176.600 0.037 0.000 0.988 69 E CA 0.541 56.972 56.400 0.050 0.000 0.811 69 E CB 0.071 29.792 29.700 0.035 0.000 0.746 69 E HN 0.392 nan 8.360 nan 0.000 0.466 70 E N -0.089 120.115 120.200 0.007 0.000 2.072 70 E HA -0.167 4.162 4.350 -0.036 0.000 0.191 70 E C 1.834 178.390 176.600 -0.074 0.000 0.985 70 E CA 1.147 57.511 56.400 -0.060 0.000 0.801 70 E CB 0.012 29.630 29.700 -0.136 0.000 0.750 70 E HN 0.334 nan 8.360 nan 0.000 0.452 71 H N -0.731 118.354 119.070 0.025 0.000 2.389 71 H HA -0.112 4.465 4.556 0.036 0.000 0.299 71 H C 1.988 177.339 175.328 0.039 0.000 1.081 71 H CA 0.346 56.408 56.048 0.024 0.000 1.345 71 H CB 0.532 30.293 29.762 -0.002 0.000 1.393 71 H HN -0.123 nan 8.280 nan 0.000 0.520 72 V N 1.597 121.599 119.914 0.147 0.000 2.358 72 V HA -0.200 3.997 4.120 0.129 0.000 0.246 72 V C 1.792 177.968 176.094 0.136 0.000 1.047 72 V CA 0.641 63.016 62.300 0.125 0.000 1.035 72 V CB -0.102 31.773 31.823 0.087 0.000 0.658 72 V HN 0.131 nan 8.190 nan 0.000 0.452 73 K N 0.481 120.931 120.400 0.084 0.000 2.032 73 K HA -0.174 4.177 4.320 0.052 0.000 0.209 73 K C 2.260 178.895 176.600 0.060 0.000 1.048 73 K CA 1.409 57.730 56.287 0.055 0.000 0.927 73 K CB -0.059 32.456 32.500 0.026 0.000 0.712 73 K HN 0.108 nan 8.250 nan 0.000 0.441 74 R N -0.541 120.002 120.500 0.071 0.000 2.083 74 R HA -0.173 4.190 4.340 0.038 0.000 0.237 74 R C 2.146 178.519 176.300 0.122 0.000 1.137 74 R CA 0.886 57.031 56.100 0.075 0.000 0.951 74 R CB -0.055 30.290 30.300 0.075 0.000 0.851 74 R HN 0.169 nan 8.270 nan 0.000 0.434 75 F N 1.844 121.795 119.950 0.001 0.000 2.102 75 F HA -0.067 4.459 4.527 -0.001 0.000 0.298 75 F C 1.689 177.478 175.800 -0.019 0.000 1.105 75 F CA 0.291 58.283 58.000 -0.013 0.000 1.239 75 F CB 0.030 39.002 39.000 -0.048 0.000 0.991 75 F HN -0.283 nan 8.300 nan 0.000 0.474 76 R N 0.498 120.994 120.500 -0.007 0.000 2.096 76 R HA -0.209 4.028 4.340 -0.173 0.000 0.240 76 R C 1.726 177.954 176.300 -0.120 0.000 1.139 76 R CA 0.665 56.708 56.100 -0.095 0.000 0.952 76 R CB -1.034 29.264 30.300 -0.004 0.000 0.854 76 R HN 0.267 nan 8.270 nan 0.000 0.436 77 Q N -0.144 119.617 119.800 -0.065 0.000 2.124 77 Q HA -0.147 4.160 4.340 -0.056 0.000 0.202 77 Q C 1.956 177.902 176.000 -0.090 0.000 0.977 77 Q CA 1.111 56.878 55.803 -0.059 0.000 0.850 77 Q CB -0.113 28.609 28.738 -0.028 0.000 0.901 77 Q HN 0.259 nan 8.270 nan 0.000 0.429 78 A N -0.406 122.342 122.820 -0.120 0.000 1.898 78 A HA -0.173 4.094 4.320 -0.089 0.000 0.216 78 A C 1.464 178.932 177.584 -0.194 0.000 1.181 78 A CA 0.569 52.524 52.037 -0.136 0.000 0.620 78 A CB -0.299 18.628 19.000 -0.122 0.000 0.819 78 A HN -0.202 nan 8.150 nan 0.000 0.442 79 L N -0.351 120.690 121.223 -0.303 0.000 2.046 79 L HA -0.119 4.065 4.340 -0.261 0.000 0.208 79 L C 1.488 178.261 176.870 -0.162 0.000 1.077 79 L CA -0.063 54.610 54.840 -0.278 0.000 0.747 79 L CB -0.772 41.071 42.059 -0.359 0.000 0.896 79 L HN 0.114 nan 8.230 nan 0.000 0.432 80 D N 0.016 120.337 120.400 -0.131 0.000 2.144 80 D HA -0.172 4.420 4.640 -0.080 0.000 0.200 80 D C 1.332 177.588 176.300 -0.072 0.000 0.978 80 D CA 0.737 54.686 54.000 -0.086 0.000 0.833 80 D CB -0.093 40.668 40.800 -0.066 0.000 0.961 80 D HN 0.155 nan 8.370 nan 0.000 0.470 81 D N -0.409 119.945 120.400 -0.075 0.000 2.269 81 D HA 0.022 4.632 4.640 -0.050 0.000 0.208 81 D C 1.628 177.892 176.300 -0.061 0.000 0.963 81 D CA 0.457 54.421 54.000 -0.060 0.000 0.864 81 D CB 0.153 40.919 40.800 -0.056 0.000 0.936 81 D HN 0.509 nan 8.370 nan 0.000 0.505 82 T N -4.130 110.380 114.554 -0.074 0.000 2.969 82 T HA 0.307 4.623 4.350 -0.055 0.000 0.250 82 T C 1.396 176.058 174.700 -0.062 0.000 1.021 82 T CA 0.480 62.541 62.100 -0.066 0.000 1.003 82 T CB 1.224 70.048 68.868 -0.074 0.000 1.040 82 T HN -0.030 nan 8.240 nan 0.000 0.492 83 G N 1.849 110.605 108.800 -0.075 0.000 2.157 83 G HA2 -0.200 3.718 3.960 -0.071 0.000 0.248 83 G HA3 -0.200 3.727 3.960 -0.056 0.000 0.248 83 G C -0.183 174.655 174.900 -0.102 0.000 0.979 83 G CA -0.302 44.754 45.100 -0.073 0.000 0.650 83 G HN -0.238 nan 8.290 nan 0.000 0.529 84 M N 2.284 121.816 119.600 -0.112 0.000 2.238 84 M HA 0.152 4.540 4.480 -0.153 0.000 0.347 84 M C 0.244 176.450 176.300 -0.157 0.000 1.173 84 M CA -0.798 54.423 55.300 -0.131 0.000 1.147 84 M CB 0.393 32.941 32.600 -0.087 0.000 1.547 84 M HN -0.276 nan 8.290 nan 0.000 0.455 85 K N 3.320 123.595 120.400 -0.208 0.000 2.211 85 K HA 0.368 4.630 4.320 -0.097 0.000 0.237 85 K C 0.098 176.698 176.600 0.000 0.000 1.002 85 K CA -0.890 55.313 56.287 -0.140 0.000 0.885 85 K CB 0.923 33.284 32.500 -0.231 0.000 1.136 85 K HN 0.075 nan 8.250 nan 0.000 0.448 86 V N 4.783 124.748 119.914 0.084 0.000 2.380 86 V HA 0.703 4.962 4.120 0.232 0.000 0.268 86 V C -2.338 173.860 176.094 0.173 0.000 1.008 86 V CA -2.635 59.791 62.300 0.210 0.000 0.823 86 V CB 1.096 33.137 31.823 0.363 0.000 1.053 86 V HN 0.303 nan 8.190 nan 0.000 0.446 87 P HA 0.138 4.617 4.420 0.098 0.000 0.231 87 P C -0.107 177.234 177.300 0.069 0.000 1.168 87 P CA 0.659 63.831 63.100 0.120 0.000 0.779 87 P CB -0.089 31.708 31.700 0.162 0.000 0.844 88 M N 0.234 119.855 119.600 0.035 0.000 2.470 88 M HA 0.434 4.837 4.480 -0.129 0.000 0.285 88 M C -1.822 174.352 176.300 -0.211 0.000 1.213 88 M CA -0.819 54.402 55.300 -0.132 0.000 0.901 88 M CB 2.179 34.590 32.600 -0.314 0.000 1.718 88 M HN -0.639 nan 8.290 nan 0.000 0.469 89 A N 3.088 125.659 122.820 -0.416 0.000 2.566 89 A HA 0.629 4.448 4.320 -0.835 0.000 0.292 89 A C -0.394 176.568 177.584 -1.037 0.000 1.112 89 A CA -0.303 51.268 52.037 -0.776 0.000 0.707 89 A CB 1.651 20.171 19.000 -0.801 0.000 1.302 89 A HN 0.324 nan 8.150 nan 0.000 0.409 90 T N -1.061 112.882 114.554 -1.019 0.000 2.739 90 T HA 0.331 3.788 4.350 -1.489 0.000 0.303 90 T C -0.674 173.784 174.700 -0.402 0.000 1.389 90 T CA -0.390 61.170 62.100 -0.900 0.000 1.001 90 T CB 0.853 69.348 68.868 -0.621 0.000 1.436 90 T HN 0.001 nan 8.240 nan 0.000 0.500 91 T N 3.610 118.110 114.554 -0.089 0.000 2.888 91 T HA 0.226 4.622 4.350 0.076 0.000 0.284 91 T C -0.224 174.514 174.700 0.063 0.000 1.017 91 T CA -0.458 61.677 62.100 0.058 0.000 1.022 91 T CB 0.959 69.884 68.868 0.096 0.000 1.013 91 T HN -0.054 nan 8.240 nan 0.000 0.465 92 N N 4.503 123.167 118.700 -0.059 0.000 2.469 92 N HA 0.127 4.574 4.740 -0.489 0.000 0.239 92 N C 0.635 175.819 175.510 -0.544 0.000 1.053 92 N CA -0.134 52.650 53.050 -0.444 0.000 0.937 92 N CB 0.326 38.477 38.487 -0.558 0.000 1.163 92 N HN 0.087 nan 8.380 nan 0.000 0.509 93 L N 3.883 124.739 121.223 -0.612 0.000 3.094 93 L HA 0.329 3.661 4.340 -1.680 0.000 0.254 93 L C -0.263 176.208 176.870 -0.665 0.000 1.298 93 L CA -0.254 53.946 54.840 -1.065 0.000 1.050 93 L CB -0.588 40.866 42.059 -1.009 0.000 1.420 93 L HN -0.001 nan 8.230 nan 0.000 0.548 94 F N -3.586 116.209 119.950 -0.259 0.000 2.883 94 F HA 0.450 4.912 4.527 -0.108 0.000 0.351 94 F C 0.385 176.214 175.800 0.049 0.000 0.970 94 F CA -1.452 56.483 58.000 -0.107 0.000 1.130 94 F CB -1.125 37.752 39.000 -0.205 0.000 1.015 94 F HN -0.515 nan 8.300 nan 0.000 0.585 95 T N 0.941 115.407 114.554 -0.147 0.000 2.809 95 T HA -0.124 4.304 4.350 0.129 0.000 0.260 95 T C 0.324 175.024 174.700 -0.000 0.000 1.039 95 T CA 0.428 62.520 62.100 -0.013 0.000 1.141 95 T CB -0.046 68.740 68.868 -0.138 0.000 0.869 95 T HN -0.207 nan 8.240 nan 0.000 0.437 96 H N 4.948 123.971 119.070 -0.079 0.000 2.964 96 H HA 0.048 4.436 4.556 -0.280 0.000 0.328 96 H C -1.525 173.695 175.328 -0.179 0.000 1.030 96 H CA -1.916 53.991 56.048 -0.234 0.000 1.445 96 H CB 1.408 30.879 29.762 -0.485 0.000 1.449 96 H HN -0.327 nan 8.280 nan 0.000 0.581 97 P HA -0.103 4.247 4.420 -0.116 0.000 0.218 97 P C 1.072 178.332 177.300 -0.068 0.000 1.146 97 P CA 0.688 63.679 63.100 -0.182 0.000 0.820 97 P CB 0.198 31.735 31.700 -0.271 0.000 0.778 98 V N -1.792 118.126 119.914 0.008 0.000 2.594 98 V HA -0.140 3.895 4.120 -0.143 0.000 0.253 98 V C 0.726 176.662 176.094 -0.263 0.000 1.069 98 V CA 1.120 63.284 62.300 -0.226 0.000 1.082 98 V CB 0.354 31.875 31.823 -0.502 0.000 0.680 98 V HN -0.435 nan 8.190 nan 0.000 0.469 99 F N -0.061 119.924 119.950 0.059 0.000 2.645 99 F HA 0.364 4.900 4.527 0.014 0.000 0.300 99 F C 1.303 177.095 175.800 -0.014 0.000 1.115 99 F CA -1.186 56.822 58.000 0.012 0.000 1.355 99 F CB -1.276 37.718 39.000 -0.009 0.000 1.026 99 F HN -0.264 nan 8.300 nan 0.000 0.536 100 K N -0.147 120.313 120.400 0.100 0.000 2.281 100 K HA -0.250 4.102 4.320 0.053 0.000 0.203 100 K C 0.799 177.419 176.600 0.033 0.000 1.046 100 K CA 0.980 57.296 56.287 0.047 0.000 0.938 100 K CB 0.016 32.518 32.500 0.003 0.000 0.737 100 K HN -0.106 nan 8.250 nan 0.000 0.458 101 D N 1.047 121.474 120.400 0.045 0.000 2.462 101 D HA 0.107 4.749 4.640 0.004 0.000 0.221 101 D C -0.040 176.277 176.300 0.027 0.000 1.173 101 D CA -0.443 53.571 54.000 0.023 0.000 0.831 101 D CB 0.398 41.209 40.800 0.018 0.000 1.001 101 D HN 0.078 nan 8.370 nan 0.000 0.499 102 G N -0.646 108.185 108.800 0.051 0.000 2.408 102 G HA2 -0.191 3.728 3.960 -0.068 0.000 0.682 102 G HA3 -0.191 3.762 3.960 -0.012 0.000 0.682 102 G C 0.727 175.682 174.900 0.092 0.000 1.303 102 G CA -0.955 44.150 45.100 0.008 0.000 0.966 102 G HN -0.230 nan 8.290 nan 0.000 0.560 103 G N -0.860 107.898 108.800 -0.071 0.000 2.613 103 G HA2 0.115 4.220 3.960 0.242 0.000 0.218 103 G HA3 0.115 3.795 3.960 -0.466 0.000 0.218 103 G C 1.312 176.252 174.900 0.067 0.000 1.508 103 G CA -0.185 44.865 45.100 -0.083 0.000 0.788 103 G HN -0.004 nan 8.290 nan 0.000 0.603 104 F N 1.490 121.375 119.950 -0.109 0.000 2.293 104 F HA 0.121 4.587 4.527 -0.103 0.000 0.300 104 F C 1.107 176.868 175.800 -0.065 0.000 1.086 104 F CA -1.081 56.849 58.000 -0.116 0.000 1.375 104 F CB -0.035 38.838 39.000 -0.212 0.000 1.045 104 F HN -0.104 nan 8.300 nan 0.000 0.516 105 T N -0.290 114.333 114.554 0.115 0.000 3.228 105 T HA 0.080 4.475 4.350 0.074 0.000 0.278 105 T C 0.037 174.765 174.700 0.046 0.000 1.014 105 T CA -0.653 61.485 62.100 0.064 0.000 0.904 105 T CB -0.068 68.818 68.868 0.030 0.000 1.110 105 T HN -0.212 nan 8.240 nan 0.000 0.541 106 A N 2.438 125.299 122.820 0.069 0.000 2.483 106 A HA -0.022 4.326 4.320 0.046 0.000 0.238 106 A C 1.253 178.866 177.584 0.048 0.000 1.070 106 A CA -0.757 51.318 52.037 0.063 0.000 0.770 106 A CB 0.656 19.717 19.000 0.101 0.000 1.008 106 A HN -0.278 nan 8.150 nan 0.000 0.497 107 N N 0.880 119.599 118.700 0.032 0.000 2.244 107 N HA -0.095 4.660 4.740 0.024 0.000 0.183 107 N C -0.161 175.365 175.510 0.027 0.000 1.016 107 N CA 0.277 53.342 53.050 0.024 0.000 0.866 107 N CB 0.152 38.648 38.487 0.015 0.000 0.980 107 N HN 0.141 nan 8.380 nan 0.000 0.430 108 D N 0.537 120.955 120.400 0.030 0.000 2.343 108 D HA 0.004 4.655 4.640 0.019 0.000 0.255 108 D C 1.213 177.538 176.300 0.041 0.000 1.187 108 D CA 0.006 54.022 54.000 0.027 0.000 0.875 108 D CB 1.330 42.141 40.800 0.017 0.000 1.136 108 D HN 0.140 nan 8.370 nan 0.000 0.469 109 R N 4.299 124.819 120.500 0.033 0.000 2.081 109 R HA -0.260 4.107 4.340 0.045 0.000 0.235 109 R C 0.794 177.125 176.300 0.052 0.000 1.131 109 R CA 1.342 57.466 56.100 0.039 0.000 0.960 109 R CB 0.266 30.581 30.300 0.026 0.000 0.856 109 R HN 0.307 nan 8.270 nan 0.000 0.436 110 D N 0.157 120.582 120.400 0.041 0.000 2.178 110 D HA -0.163 4.509 4.640 0.054 0.000 0.201 110 D C 1.723 178.075 176.300 0.088 0.000 0.980 110 D CA 0.914 54.942 54.000 0.047 0.000 0.842 110 D CB -0.166 40.643 40.800 0.014 0.000 0.948 110 D HN 0.301 nan 8.370 nan 0.000 0.472 111 V N 1.003 120.970 119.914 0.089 0.000 2.379 111 V HA -0.133 4.081 4.120 0.158 0.000 0.245 111 V C 2.141 178.384 176.094 0.248 0.000 1.044 111 V CA 1.033 63.426 62.300 0.155 0.000 1.036 111 V CB 0.075 31.964 31.823 0.111 0.000 0.664 111 V HN -0.441 nan 8.190 nan 0.000 0.453 112 R N 0.211 120.817 120.500 0.176 0.000 2.081 112 R HA -0.014 4.465 4.340 0.232 0.000 0.235 112 R C 2.588 178.985 176.300 0.161 0.000 1.131 112 R CA 0.676 56.882 56.100 0.177 0.000 0.960 112 R CB -0.221 30.146 30.300 0.111 0.000 0.856 112 R HN 0.087 nan 8.270 nan 0.000 0.436 113 R N -0.049 120.528 120.500 0.128 0.000 2.075 113 R HA -0.123 4.248 4.340 0.052 0.000 0.232 113 R C 1.908 178.294 176.300 0.143 0.000 1.126 113 R CA 0.766 56.925 56.100 0.098 0.000 0.963 113 R CB -0.329 30.016 30.300 0.075 0.000 0.858 113 R HN 0.467 nan 8.270 nan 0.000 0.435 114 Y N 1.328 121.675 120.300 0.079 0.000 2.224 114 Y HA -0.165 4.422 4.550 0.061 0.000 0.289 114 Y C 2.209 178.213 175.900 0.174 0.000 1.146 114 Y CA 1.052 59.209 58.100 0.096 0.000 1.182 114 Y CB -0.397 38.105 38.460 0.070 0.000 0.983 114 Y HN 0.041 nan 8.280 nan 0.000 0.524 115 A N -0.193 122.743 122.820 0.192 0.000 1.902 115 A HA -0.309 4.036 4.320 0.043 0.000 0.217 115 A C 1.945 179.592 177.584 0.104 0.000 1.181 115 A CA 0.808 52.924 52.037 0.133 0.000 0.623 115 A CB -0.406 18.730 19.000 0.227 0.000 0.818 115 A HN 0.397 nan 8.150 nan 0.000 0.443 116 L N -1.287 120.004 121.223 0.114 0.000 2.093 116 L HA -0.048 4.339 4.340 0.079 0.000 0.208 116 L C 1.867 178.693 176.870 -0.074 0.000 1.085 116 L CA 0.134 54.980 54.840 0.011 0.000 0.755 116 L CB 0.052 42.057 42.059 -0.091 0.000 0.904 116 L HN -0.351 nan 8.230 nan 0.000 0.435 117 R N -0.056 120.389 120.500 -0.093 0.000 2.092 117 R HA -0.079 4.179 4.340 -0.137 0.000 0.231 117 R C 1.726 177.935 176.300 -0.152 0.000 1.119 117 R CA 0.488 56.514 56.100 -0.122 0.000 0.970 117 R CB -0.260 29.997 30.300 -0.071 0.000 0.864 117 R HN 0.431 nan 8.270 nan 0.000 0.440 118 K N 0.370 120.631 120.400 -0.232 0.000 2.057 118 K HA -0.057 4.158 4.320 -0.175 0.000 0.207 118 K C 1.462 178.019 176.600 -0.072 0.000 1.049 118 K CA 1.081 57.246 56.287 -0.204 0.000 0.931 118 K CB 0.301 32.613 32.500 -0.314 0.000 0.714 118 K HN 0.141 nan 8.250 nan 0.000 0.440 119 T N 0.646 115.176 114.554 -0.039 0.000 2.737 119 T HA -0.135 4.280 4.350 0.109 0.000 0.265 119 T C 1.859 176.531 174.700 -0.046 0.000 1.038 119 T CA 0.468 62.592 62.100 0.039 0.000 1.144 119 T CB -0.047 68.904 68.868 0.138 0.000 0.866 119 T HN -0.084 nan 8.240 nan 0.000 0.434 120 I N 1.232 121.723 120.570 -0.131 0.000 2.208 120 I HA -0.298 3.723 4.170 -0.248 0.000 0.245 120 I C 2.342 178.384 176.117 -0.125 0.000 1.097 120 I CA 0.917 62.063 61.300 -0.256 0.000 1.363 120 I CB -0.324 37.371 38.000 -0.509 0.000 1.051 120 I HN -0.103 nan 8.210 nan 0.000 0.413 121 R N 1.066 121.524 120.500 -0.070 0.000 2.091 121 R HA -0.263 4.090 4.340 0.022 0.000 0.238 121 R C 2.138 178.478 176.300 0.067 0.000 1.136 121 R CA 1.414 57.517 56.100 0.006 0.000 0.959 121 R CB -0.137 30.160 30.300 -0.004 0.000 0.856 121 R HN 0.386 nan 8.270 nan 0.000 0.437 122 N N 0.146 118.896 118.700 0.084 0.000 2.409 122 N HA -0.008 4.853 4.740 0.202 0.000 0.179 122 N C 1.549 177.159 175.510 0.167 0.000 1.032 122 N CA 0.561 53.721 53.050 0.183 0.000 0.898 122 N CB 0.085 38.728 38.487 0.261 0.000 0.971 122 N HN 0.218 nan 8.380 nan 0.000 0.441 123 I N 0.238 120.793 120.570 -0.024 0.000 2.252 123 I HA -0.231 3.757 4.170 -0.303 0.000 0.245 123 I C 1.376 177.492 176.117 -0.002 0.000 1.102 123 I CA 0.969 62.175 61.300 -0.157 0.000 1.385 123 I CB -0.218 37.696 38.000 -0.144 0.000 1.064 123 I HN 0.137 nan 8.210 nan 0.000 0.414 124 D N 0.924 121.391 120.400 0.113 0.000 2.104 124 D HA -0.244 4.404 4.640 0.013 0.000 0.194 124 D C 2.299 178.627 176.300 0.046 0.000 0.994 124 D CA 1.187 55.248 54.000 0.102 0.000 0.830 124 D CB -0.141 40.782 40.800 0.205 0.000 0.959 124 D HN 0.299 nan 8.370 nan 0.000 0.452 125 L N 0.870 122.166 121.223 0.122 0.000 2.083 125 L HA -0.167 4.251 4.340 0.129 0.000 0.209 125 L C 1.784 178.783 176.870 0.215 0.000 1.083 125 L CA 1.225 56.168 54.840 0.171 0.000 0.752 125 L CB -0.303 41.895 42.059 0.232 0.000 0.899 125 L HN -0.140 nan 8.230 nan 0.000 0.433 126 A N -0.660 122.301 122.820 0.236 0.000 1.877 126 A HA -0.253 4.299 4.320 0.386 0.000 0.216 126 A C 1.739 179.374 177.584 0.085 0.000 1.186 126 A CA 1.048 53.228 52.037 0.239 0.000 0.620 126 A CB -0.576 18.583 19.000 0.265 0.000 0.822 126 A HN 0.236 nan 8.150 nan 0.000 0.443 127 V N 0.852 120.717 119.914 -0.082 0.000 2.343 127 V HA -0.244 3.783 4.120 -0.156 0.000 0.247 127 V C 2.653 178.694 176.094 -0.088 0.000 1.051 127 V CA 0.662 62.839 62.300 -0.205 0.000 1.036 127 V CB -0.185 31.265 31.823 -0.623 0.000 0.654 127 V HN 0.008 nan 8.190 nan 0.000 0.451 128 E N 0.292 120.468 120.200 -0.039 0.000 2.085 128 E HA -0.172 4.179 4.350 0.002 0.000 0.194 128 E C 2.217 178.847 176.600 0.050 0.000 0.994 128 E CA 1.127 57.537 56.400 0.017 0.000 0.801 128 E CB 0.094 29.824 29.700 0.050 0.000 0.743 128 E HN 0.272 nan 8.360 nan 0.000 0.453 129 L N -0.407 120.875 121.223 0.099 0.000 2.599 129 L HA 0.090 4.488 4.340 0.096 0.000 0.230 129 L C 0.554 177.484 176.870 0.099 0.000 1.141 129 L CA -0.284 54.633 54.840 0.129 0.000 0.877 129 L CB 0.196 42.401 42.059 0.243 0.000 1.009 129 L HN -0.210 nan 8.230 nan 0.000 0.447 130 G N -0.700 108.135 108.800 0.059 0.000 2.141 130 G HA2 -0.172 3.792 3.960 0.008 0.000 0.242 130 G HA3 -0.172 3.808 3.960 0.035 0.000 0.242 130 G C -0.062 174.864 174.900 0.043 0.000 0.982 130 G CA -0.753 44.368 45.100 0.035 0.000 0.662 130 G HN 0.002 nan 8.290 nan 0.000 0.527 131 A N 1.414 124.274 122.820 0.067 0.000 2.477 131 A HA 0.315 4.677 4.320 0.070 0.000 0.246 131 A C 1.219 178.807 177.584 0.005 0.000 1.078 131 A CA -0.417 51.655 52.037 0.058 0.000 0.770 131 A CB 0.527 19.576 19.000 0.082 0.000 1.011 131 A HN -0.059 nan 8.150 nan 0.000 0.494 132 E N 1.600 121.798 120.200 -0.003 0.000 2.415 132 E HA 0.099 4.414 4.350 -0.058 0.000 0.197 132 E C 0.730 177.295 176.600 -0.059 0.000 1.007 132 E CA -0.098 56.277 56.400 -0.041 0.000 0.890 132 E CB 0.531 30.207 29.700 -0.040 0.000 0.891 132 E HN 0.327 nan 8.360 nan 0.000 0.496 133 T N 1.012 115.548 114.554 -0.031 0.000 2.861 133 T HA 0.313 4.646 4.350 -0.030 0.000 0.287 133 T C -0.920 173.764 174.700 -0.025 0.000 1.003 133 T CA -0.442 61.644 62.100 -0.025 0.000 0.977 133 T CB 1.383 70.254 68.868 0.004 0.000 0.996 133 T HN -0.530 nan 8.240 nan 0.000 0.448 134 Y N 6.516 126.756 120.300 -0.099 0.000 2.326 134 Y HA 0.470 4.972 4.550 -0.079 0.000 0.331 134 Y C -0.412 175.571 175.900 0.138 0.000 0.962 134 Y CA -1.011 57.074 58.100 -0.026 0.000 1.167 134 Y CB 1.036 39.479 38.460 -0.030 0.000 1.148 134 Y HN 0.268 nan 8.280 nan 0.000 0.463 135 V N 7.515 127.289 119.914 -0.233 0.000 2.644 135 V HA 0.506 4.716 4.120 0.150 0.000 0.295 135 V C 0.363 176.522 176.094 0.107 0.000 1.053 135 V CA -0.777 61.508 62.300 -0.025 0.000 0.987 135 V CB 0.661 32.383 31.823 -0.167 0.000 1.006 135 V HN 0.287 nan 8.190 nan 0.000 0.472 136 A N 6.715 129.718 122.820 0.304 0.000 2.375 136 A HA 0.354 4.836 4.320 0.268 0.000 0.291 136 A C -0.830 176.960 177.584 0.343 0.000 1.160 136 A CA -0.486 51.770 52.037 0.365 0.000 0.747 136 A CB 0.793 20.178 19.000 0.642 0.000 1.170 136 A HN 0.293 nan 8.150 nan 0.000 0.458 137 W N 4.672 126.016 121.300 0.074 0.000 2.296 137 W HA 0.495 5.187 4.660 0.054 0.000 0.316 137 W C 0.378 176.879 176.519 -0.029 0.000 1.022 137 W CA -1.555 55.808 57.345 0.030 0.000 1.324 137 W CB 0.778 30.238 29.460 0.000 0.000 1.227 137 W HN 0.113 nan 8.180 nan 0.000 0.409 138 G N 4.326 112.878 108.800 -0.413 0.000 3.101 138 G HA2 -0.043 3.592 3.960 -0.542 0.000 0.272 138 G HA3 -0.043 3.702 3.960 -0.359 0.000 0.272 138 G C 0.110 174.431 174.900 -0.965 0.000 0.801 138 G CA -0.387 44.371 45.100 -0.571 0.000 1.978 138 G HN 0.194 nan 8.290 nan 0.000 0.591 139 G N 0.713 108.490 108.800 -1.705 0.000 2.448 139 G HA2 0.009 2.904 3.960 -1.774 0.000 0.219 139 G HA3 0.009 2.281 3.960 -2.813 0.000 0.219 139 G C 1.416 175.856 174.900 -0.767 0.000 1.127 139 G CA -0.145 43.821 45.100 -1.889 0.000 0.766 139 G HN -0.053 nan 8.290 nan 0.000 0.552 140 R N 0.250 120.440 120.500 -0.517 0.000 2.362 140 R HA 0.139 4.351 4.340 -0.213 0.000 0.227 140 R C -0.071 176.110 176.300 -0.199 0.000 0.905 140 R CA -0.559 55.389 56.100 -0.253 0.000 1.067 140 R CB 0.008 30.235 30.300 -0.121 0.000 1.078 140 R HN -0.141 nan 8.270 nan 0.000 0.516 141 E N 2.138 122.187 120.200 -0.252 0.000 2.003 141 E HA 0.147 4.427 4.350 -0.117 0.000 0.279 141 E C 0.901 177.416 176.600 -0.142 0.000 1.132 141 E CA -0.404 55.895 56.400 -0.167 0.000 0.888 141 E CB 0.056 29.655 29.700 -0.168 0.000 1.056 141 E HN -0.018 nan 8.360 nan 0.000 0.399 142 G N 2.764 111.505 108.800 -0.097 0.000 2.452 142 G HA2 0.128 4.043 3.960 -0.075 0.000 0.224 142 G HA3 0.128 4.032 3.960 -0.093 0.000 0.224 142 G C -1.386 173.481 174.900 -0.054 0.000 1.208 142 G CA -0.124 44.928 45.100 -0.080 0.000 0.946 142 G HN -0.073 nan 8.290 nan 0.000 0.481 143 A N -0.534 122.257 122.820 -0.047 0.000 2.586 143 A HA 0.358 4.660 4.320 -0.029 0.000 0.291 143 A C -1.164 176.404 177.584 -0.026 0.000 1.062 143 A CA -0.242 51.776 52.037 -0.032 0.000 0.666 143 A CB 1.101 20.086 19.000 -0.024 0.000 1.281 143 A HN -0.087 nan 8.150 nan 0.000 0.421 144 E N -0.086 120.102 120.200 -0.019 0.000 2.465 144 E HA 0.114 4.456 4.350 -0.014 0.000 0.209 144 E C -0.062 176.532 176.600 -0.009 0.000 0.951 144 E CA 0.187 56.579 56.400 -0.013 0.000 0.997 144 E CB 0.756 30.449 29.700 -0.011 0.000 1.025 144 E HN 0.379 nan 8.360 nan 0.000 0.500 145 S N -1.873 113.821 115.700 -0.010 0.000 2.569 145 S HA 0.601 5.068 4.470 -0.005 0.000 0.280 145 S C 1.136 175.733 174.600 -0.006 0.000 1.111 145 S CA -0.538 57.658 58.200 -0.006 0.000 0.887 145 S CB 1.509 64.706 63.200 -0.005 0.000 1.095 145 S HN 0.033 nan 8.310 nan 0.000 0.476 146 G N 1.246 110.044 108.800 -0.004 0.000 2.422 146 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.218 146 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.218 146 G C 0.702 175.601 174.900 -0.001 0.000 1.146 146 G CA -0.082 45.016 45.100 -0.002 0.000 0.769 146 G HN 0.183 nan 8.290 nan 0.000 0.547 147 G N 0.440 109.240 108.800 -0.001 0.000 2.880 147 G HA2 -0.032 3.929 3.960 0.001 0.000 0.209 147 G HA3 -0.032 3.928 3.960 0.000 0.000 0.209 147 G C 1.460 176.360 174.900 -0.001 0.000 1.157 147 G CA -0.583 44.517 45.100 0.000 0.000 0.779 147 G HN -0.021 nan 8.290 nan 0.000 0.539 148 A N -0.603 122.215 122.820 -0.003 0.000 2.066 148 A HA 0.312 4.630 4.320 -0.002 0.000 0.218 148 A C 1.154 178.736 177.584 -0.003 0.000 1.157 148 A CA 1.042 53.077 52.037 -0.003 0.000 0.670 148 A CB 0.036 19.033 19.000 -0.006 0.000 0.804 148 A HN 0.206 nan 8.150 nan 0.000 0.453 149 K N 0.682 121.081 120.400 -0.003 0.000 2.581 149 K HA 0.115 4.435 4.320 0.001 0.000 0.249 149 K C -1.305 175.296 176.600 0.002 0.000 0.966 149 K CA -0.507 55.780 56.287 -0.002 0.000 0.811 149 K CB 0.920 33.415 32.500 -0.008 0.000 1.223 149 K HN -0.452 nan 8.250 nan 0.000 0.438 150 D N 5.472 125.876 120.400 0.006 0.000 2.339 150 D HA 0.140 4.785 4.640 0.009 0.000 0.241 150 D C 1.173 177.481 176.300 0.013 0.000 1.183 150 D CA -0.310 53.696 54.000 0.010 0.000 0.859 150 D CB 0.949 41.756 40.800 0.012 0.000 1.067 150 D HN 0.230 nan 8.370 nan 0.000 0.484 151 V N 5.509 125.431 119.914 0.013 0.000 2.490 151 V HA -0.204 3.922 4.120 0.010 0.000 0.250 151 V C 2.444 178.556 176.094 0.030 0.000 1.061 151 V CA 1.437 63.746 62.300 0.016 0.000 1.064 151 V CB -0.130 31.701 31.823 0.013 0.000 0.670 151 V HN 0.385 nan 8.190 nan 0.000 0.461 152 R N -0.016 120.503 120.500 0.031 0.000 2.075 152 R HA -0.197 4.173 4.340 0.051 0.000 0.232 152 R C 1.491 177.816 176.300 0.042 0.000 1.126 152 R CA 0.679 56.803 56.100 0.040 0.000 0.963 152 R CB -0.282 30.037 30.300 0.032 0.000 0.858 152 R HN 0.209 nan 8.270 nan 0.000 0.435 153 D N -0.415 120.004 120.400 0.032 0.000 2.117 153 D HA -0.107 4.552 4.640 0.032 0.000 0.198 153 D C 1.602 177.925 176.300 0.038 0.000 0.982 153 D CA 0.405 54.424 54.000 0.031 0.000 0.828 153 D CB -0.162 40.652 40.800 0.023 0.000 0.967 153 D HN 0.217 nan 8.370 nan 0.000 0.464 154 A N 0.417 123.258 122.820 0.034 0.000 1.933 154 A HA -0.122 4.219 4.320 0.036 0.000 0.218 154 A C 1.480 179.099 177.584 0.057 0.000 1.175 154 A CA 0.990 53.047 52.037 0.035 0.000 0.628 154 A CB -0.157 18.852 19.000 0.015 0.000 0.814 154 A HN -0.085 nan 8.150 nan 0.000 0.444 155 L N -0.574 120.694 121.223 0.075 0.000 2.141 155 L HA -0.114 4.307 4.340 0.136 0.000 0.209 155 L C 1.460 178.443 176.870 0.187 0.000 1.094 155 L CA 0.099 55.027 54.840 0.147 0.000 0.763 155 L CB -0.266 41.890 42.059 0.162 0.000 0.908 155 L HN 0.165 nan 8.230 nan 0.000 0.437 156 D N -0.069 120.397 120.400 0.109 0.000 2.097 156 D HA -0.130 4.559 4.640 0.081 0.000 0.197 156 D C 2.360 178.705 176.300 0.074 0.000 0.984 156 D CA 0.900 54.948 54.000 0.079 0.000 0.826 156 D CB -0.044 40.783 40.800 0.045 0.000 0.973 156 D HN 0.100 nan 8.370 nan 0.000 0.460 157 R N -0.536 120.002 120.500 0.064 0.000 2.092 157 R HA -0.144 4.206 4.340 0.017 0.000 0.231 157 R C 1.843 178.172 176.300 0.049 0.000 1.119 157 R CA -0.042 56.083 56.100 0.041 0.000 0.970 157 R CB -0.206 30.119 30.300 0.041 0.000 0.864 157 R HN 0.091 nan 8.270 nan 0.000 0.440 158 M N 1.246 120.922 119.600 0.126 0.000 2.099 158 M HA -0.086 4.464 4.480 0.117 0.000 0.262 158 M C 1.987 178.514 176.300 0.378 0.000 1.067 158 M CA 0.980 56.407 55.300 0.211 0.000 1.124 158 M CB -0.016 32.688 32.600 0.173 0.000 1.353 158 M HN -0.183 nan 8.290 nan 0.000 0.410 159 K N -0.085 120.555 120.400 0.401 0.000 2.057 159 K HA -0.235 4.240 4.320 0.258 0.000 0.207 159 K C 2.214 178.842 176.600 0.046 0.000 1.049 159 K CA 0.924 57.333 56.287 0.202 0.000 0.931 159 K CB -0.195 32.320 32.500 0.024 0.000 0.714 159 K HN 0.301 nan 8.250 nan 0.000 0.440 160 E N -0.466 119.737 120.200 0.005 0.000 2.051 160 E HA -0.240 4.082 4.350 -0.046 0.000 0.192 160 E C 1.906 178.416 176.600 -0.150 0.000 0.991 160 E CA 0.570 56.936 56.400 -0.058 0.000 0.799 160 E CB -0.078 29.592 29.700 -0.050 0.000 0.748 160 E HN 0.416 nan 8.360 nan 0.000 0.449 161 A N 0.372 123.025 122.820 -0.280 0.000 1.858 161 A HA -0.165 3.832 4.320 -0.538 0.000 0.216 161 A C 1.915 179.117 177.584 -0.636 0.000 1.190 161 A CA 1.384 53.033 52.037 -0.647 0.000 0.617 161 A CB -0.925 17.334 19.000 -1.236 0.000 0.827 161 A HN 0.336 nan 8.150 nan 0.000 0.443 162 F N 0.509 120.268 119.950 -0.318 0.000 2.234 162 F HA -0.149 4.197 4.527 -0.302 0.000 0.299 162 F C 1.356 177.077 175.800 -0.132 0.000 1.087 162 F CA -0.064 57.794 58.000 -0.236 0.000 1.340 162 F CB 0.078 38.958 39.000 -0.200 0.000 1.031 162 F HN -0.263 nan 8.300 nan 0.000 0.500 163 D N -0.543 119.873 120.400 0.027 0.000 2.117 163 D HA -0.155 4.556 4.640 0.119 0.000 0.198 163 D C 1.899 178.227 176.300 0.047 0.000 0.982 163 D CA 0.464 54.492 54.000 0.046 0.000 0.828 163 D CB 0.109 40.905 40.800 -0.007 0.000 0.967 163 D HN 0.085 nan 8.370 nan 0.000 0.464 164 L N -0.503 120.699 121.223 -0.034 0.000 2.046 164 L HA -0.174 4.174 4.340 0.013 0.000 0.208 164 L C 2.621 179.505 176.870 0.023 0.000 1.077 164 L CA 0.402 55.226 54.840 -0.027 0.000 0.747 164 L CB -0.242 41.757 42.059 -0.099 0.000 0.896 164 L HN -0.191 nan 8.230 nan 0.000 0.432 165 L N 0.103 121.300 121.223 -0.044 0.000 2.083 165 L HA -0.263 4.136 4.340 0.098 0.000 0.209 165 L C 2.706 179.725 176.870 0.248 0.000 1.083 165 L CA 0.413 55.271 54.840 0.030 0.000 0.752 165 L CB -0.556 41.344 42.059 -0.266 0.000 0.899 165 L HN 0.198 nan 8.230 nan 0.000 0.433 166 G N -0.720 108.221 108.800 0.234 0.000 2.408 166 G HA2 -0.252 3.977 3.960 0.448 0.000 0.217 166 G HA3 -0.252 3.928 3.960 0.366 0.000 0.217 166 G C 1.479 176.511 174.900 0.219 0.000 1.150 166 G CA 0.492 45.788 45.100 0.327 0.000 0.776 166 G HN 0.389 nan 8.290 nan 0.000 0.542 167 E N -0.764 119.535 120.200 0.166 0.000 2.072 167 E HA -0.167 4.232 4.350 0.082 0.000 0.191 167 E C 2.016 178.680 176.600 0.107 0.000 0.985 167 E CA 0.660 57.126 56.400 0.109 0.000 0.801 167 E CB -0.239 29.511 29.700 0.084 0.000 0.750 167 E HN 0.494 nan 8.360 nan 0.000 0.452 168 Y N 1.021 121.343 120.300 0.037 0.000 2.114 168 Y HA -0.245 4.290 4.550 -0.025 0.000 0.284 168 Y C 2.320 178.210 175.900 -0.017 0.000 1.143 168 Y CA 1.254 59.360 58.100 0.010 0.000 1.135 168 Y CB -0.103 38.379 38.460 0.036 0.000 0.980 168 Y HN 0.127 nan 8.280 nan 0.000 0.499 169 V N 0.090 120.054 119.914 0.082 0.000 2.332 169 V HA -0.482 3.586 4.120 -0.088 0.000 0.248 169 V C 1.712 177.720 176.094 -0.144 0.000 1.055 169 V CA 1.268 63.569 62.300 0.000 0.000 1.038 169 V CB 0.044 31.991 31.823 0.207 0.000 0.651 169 V HN 0.230 nan 8.190 nan 0.000 0.450 170 T N 0.952 115.469 114.554 -0.061 0.000 2.777 170 T HA -0.201 4.112 4.350 -0.063 0.000 0.266 170 T C 1.574 176.185 174.700 -0.150 0.000 1.040 170 T CA 1.352 63.408 62.100 -0.073 0.000 1.141 170 T CB 0.026 68.886 68.868 -0.012 0.000 0.868 170 T HN -0.029 nan 8.240 nan 0.000 0.444 171 S N 1.556 117.144 115.700 -0.187 0.000 2.423 171 S HA 0.047 4.431 4.470 -0.143 0.000 0.231 171 S C 1.936 176.336 174.600 -0.333 0.000 1.014 171 S CA 0.878 58.953 58.200 -0.209 0.000 0.965 171 S CB -0.361 62.741 63.200 -0.162 0.000 0.785 171 S HN 0.114 nan 8.310 nan 0.000 0.495 172 Q N 0.698 120.153 119.800 -0.575 0.000 2.425 172 Q HA 0.106 4.104 4.340 -0.569 0.000 0.204 172 Q C 0.926 176.577 176.000 -0.581 0.000 0.933 172 Q CA -0.287 55.043 55.803 -0.789 0.000 0.939 172 Q CB 0.215 27.968 28.738 -1.642 0.000 1.044 172 Q HN 0.426 nan 8.270 nan 0.000 0.513 173 G N 1.535 110.123 108.800 -0.355 0.000 2.198 173 G HA2 -0.158 3.734 3.960 -0.114 0.000 0.260 173 G HA3 -0.158 3.727 3.960 -0.126 0.000 0.260 173 G C -0.465 174.409 174.900 -0.043 0.000 1.025 173 G CA -0.032 44.972 45.100 -0.161 0.000 0.769 173 G HN 0.106 nan 8.290 nan 0.000 0.507 174 Y N 0.522 120.757 120.300 -0.108 0.000 2.336 174 Y HA -0.099 4.404 4.550 -0.078 0.000 0.331 174 Y C 0.017 175.862 175.900 -0.093 0.000 1.211 174 Y CA -2.463 55.579 58.100 -0.096 0.000 1.346 174 Y CB 0.785 39.180 38.460 -0.108 0.000 1.271 174 Y HN -0.453 nan 8.280 nan 0.000 0.538 175 D N 4.292 124.741 120.400 0.082 0.000 2.557 175 D HA 0.269 4.897 4.640 -0.021 0.000 0.236 175 D C -0.191 176.072 176.300 -0.062 0.000 1.154 175 D CA 0.103 54.097 54.000 -0.010 0.000 0.985 175 D CB -0.092 40.697 40.800 -0.019 0.000 1.010 175 D HN 0.025 nan 8.370 nan 0.000 0.516 176 I N 1.501 122.012 120.570 -0.099 0.000 2.775 176 I HA 0.313 4.392 4.170 -0.151 0.000 0.295 176 I C -1.484 174.462 176.117 -0.286 0.000 1.287 176 I CA -0.275 60.918 61.300 -0.179 0.000 1.029 176 I CB 1.891 39.772 38.000 -0.198 0.000 1.282 176 I HN -0.306 nan 8.210 nan 0.000 0.426 177 R N 4.139 124.470 120.500 -0.281 0.000 2.832 177 R HA 0.366 4.522 4.340 -0.307 0.000 0.271 177 R C 0.146 176.323 176.300 -0.205 0.000 0.996 177 R CA -1.145 54.807 56.100 -0.246 0.000 0.977 177 R CB 1.016 31.216 30.300 -0.167 0.000 1.168 177 R HN -0.136 nan 8.270 nan 0.000 0.482 178 F N 1.523 121.578 119.950 0.175 0.000 2.425 178 F HA 0.631 5.351 4.527 0.322 0.000 0.331 178 F C 1.170 177.166 175.800 0.328 0.000 1.085 178 F CA -1.221 56.943 58.000 0.273 0.000 1.028 178 F CB 0.843 40.011 39.000 0.280 0.000 1.177 178 F HN 0.091 nan 8.300 nan 0.000 0.487 179 A N 3.979 127.085 122.820 0.477 0.000 2.353 179 A HA 0.505 4.955 4.320 0.216 0.000 0.299 179 A C -0.049 177.690 177.584 0.260 0.000 1.089 179 A CA -0.403 51.812 52.037 0.297 0.000 0.736 179 A CB 0.813 19.968 19.000 0.259 0.000 1.195 179 A HN 0.459 nan 8.150 nan 0.000 0.447 180 I N 2.712 123.384 120.570 0.170 0.000 2.395 180 I HA 0.282 4.593 4.170 0.234 0.000 0.289 180 I C 0.491 176.713 176.117 0.175 0.000 1.023 180 I CA -0.547 60.844 61.300 0.153 0.000 1.350 180 I CB 0.883 38.889 38.000 0.009 0.000 1.409 180 I HN 0.329 nan 8.210 nan 0.000 0.507 181 E N 8.569 128.916 120.200 0.245 0.000 2.073 181 E HA 0.547 5.040 4.350 0.239 0.000 0.269 181 E C -2.107 174.703 176.600 0.349 0.000 0.917 181 E CA -2.713 53.861 56.400 0.289 0.000 0.757 181 E CB 1.506 31.397 29.700 0.318 0.000 1.111 181 E HN 0.220 nan 8.360 nan 0.000 0.410 182 P HA 0.259 4.850 4.420 0.183 -0.062 0.282 182 P C -0.423 177.022 177.300 0.241 0.000 1.259 182 P CA -0.859 62.375 63.100 0.223 0.000 0.826 182 P CB 0.820 32.615 31.700 0.159 0.000 1.064 183 K N 1.754 122.216 120.400 0.102 0.000 2.557 183 K HA 0.299 4.547 4.320 -0.120 0.000 0.257 183 K C -1.562 175.006 176.600 -0.054 0.000 0.933 183 K CA -1.215 55.015 56.287 -0.095 0.000 0.820 183 K CB 1.886 34.240 32.500 -0.244 0.000 1.330 183 K HN -0.009 nan 8.250 nan 0.000 0.432 184 P HA 0.034 4.407 4.420 -0.079 0.000 0.221 184 P C -0.727 176.540 177.300 -0.055 0.000 1.155 184 P CA 0.343 63.409 63.100 -0.056 0.000 0.812 184 P CB 0.444 32.127 31.700 -0.028 0.000 0.801 185 N N -1.687 116.986 118.700 -0.044 0.000 3.185 185 N HA 0.006 4.723 4.740 -0.038 0.000 0.238 185 N C -1.423 174.085 175.510 -0.003 0.000 1.451 185 N CA -0.228 52.806 53.050 -0.026 0.000 0.888 185 N CB 0.557 39.036 38.487 -0.013 0.000 1.413 185 N HN -0.624 nan 8.380 nan 0.000 0.511 186 E N 0.760 120.968 120.200 0.013 0.000 7.230 186 E HA -0.035 4.336 4.350 0.035 0.000 0.212 186 E C -2.112 174.542 176.600 0.090 0.000 0.998 186 E CA -0.446 55.981 56.400 0.045 0.000 1.594 186 E CB 0.680 30.418 29.700 0.063 0.000 0.917 186 E HN 0.343 nan 8.360 nan 0.000 0.275 187 P HA 0.123 4.565 4.420 0.036 0.000 0.252 187 P C -0.182 177.111 177.300 -0.012 0.000 1.218 187 P CA 0.210 63.322 63.100 0.020 0.000 0.807 187 P CB 0.063 31.775 31.700 0.020 0.000 1.072 188 R N 0.315 120.790 120.500 -0.041 0.000 2.528 188 R HA 0.220 4.539 4.340 -0.036 0.000 0.271 188 R C 2.890 179.173 176.300 -0.029 0.000 1.056 188 R CA -0.879 55.194 56.100 -0.045 0.000 1.117 188 R CB 0.009 30.264 30.300 -0.076 0.000 1.085 188 R HN -0.533 nan 8.270 nan 0.000 0.530 189 G N 1.560 110.346 108.800 -0.024 0.000 2.440 189 G HA2 -0.107 3.850 3.960 -0.005 0.000 0.218 189 G HA3 -0.107 3.845 3.960 -0.014 0.000 0.218 189 G C -0.361 174.526 174.900 -0.022 0.000 1.154 189 G CA 0.530 45.621 45.100 -0.015 0.000 0.767 189 G HN 0.236 nan 8.290 nan 0.000 0.552 190 D N -0.010 120.368 120.400 -0.037 0.000 2.934 190 D HA 0.257 4.868 4.640 -0.047 0.000 0.230 190 D C -0.884 175.373 176.300 -0.071 0.000 1.204 190 D CA -0.179 53.791 54.000 -0.050 0.000 0.873 190 D CB 1.985 42.758 40.800 -0.046 0.000 1.645 190 D HN -0.206 nan 8.370 nan 0.000 0.502 191 I N 1.905 122.423 120.570 -0.088 0.000 2.460 191 I HA 0.289 4.387 4.170 -0.121 0.000 0.298 191 I C 0.980 177.021 176.117 -0.126 0.000 0.989 191 I CA -0.855 60.376 61.300 -0.115 0.000 1.173 191 I CB 1.108 39.035 38.000 -0.122 0.000 1.338 191 I HN -0.014 nan 8.210 nan 0.000 0.456 192 L N 4.113 125.257 121.223 -0.131 0.000 2.439 192 L HA 0.043 4.307 4.340 -0.127 0.000 0.269 192 L C 0.530 177.311 176.870 -0.149 0.000 1.179 192 L CA -0.305 54.456 54.840 -0.133 0.000 0.828 192 L CB 0.157 42.143 42.059 -0.121 0.000 1.106 192 L HN -0.022 nan 8.230 nan 0.000 0.467 193 L N -0.083 121.048 121.223 -0.152 0.000 3.632 193 L HA -0.188 4.138 4.340 -0.023 0.000 0.510 193 L C -1.825 174.982 176.870 -0.106 0.000 1.299 193 L CA -0.574 54.204 54.840 -0.103 0.000 0.829 193 L CB -1.441 40.534 42.059 -0.141 0.000 1.559 193 L HN 0.351 nan 8.230 nan 0.000 0.857 194 P HA -0.061 4.455 4.420 -0.114 -0.164 0.223 194 P C 0.895 178.163 177.300 -0.053 0.000 1.151 194 P CA 0.573 63.556 63.100 -0.196 0.000 0.787 194 P CB -0.137 31.373 31.700 -0.316 0.000 0.788 195 T N -3.689 110.897 114.554 0.053 0.000 2.812 195 T HA 0.154 4.597 4.350 0.155 0.000 0.294 195 T C 1.141 175.969 174.700 0.214 0.000 1.159 195 T CA -1.142 61.071 62.100 0.188 0.000 1.008 195 T CB 1.302 70.325 68.868 0.258 0.000 1.289 195 T HN -0.834 nan 8.240 nan 0.000 0.514 196 V N 1.650 121.668 119.914 0.173 0.000 2.324 196 V HA -0.205 3.988 4.120 0.122 0.000 0.250 196 V C 2.135 178.293 176.094 0.106 0.000 1.060 196 V CA 0.190 62.564 62.300 0.124 0.000 1.042 196 V CB 0.189 32.059 31.823 0.078 0.000 0.650 196 V HN 0.083 nan 8.190 nan 0.000 0.450 197 G N 0.061 108.922 108.800 0.101 0.000 2.421 197 G HA2 -0.096 3.873 3.960 0.016 0.000 0.216 197 G HA3 -0.096 3.841 3.960 -0.038 0.000 0.216 197 G C 1.202 176.099 174.900 -0.005 0.000 1.171 197 G CA 0.389 45.499 45.100 0.017 0.000 0.775 197 G HN 0.394 nan 8.290 nan 0.000 0.543 198 H N 0.776 119.873 119.070 0.045 0.000 2.387 198 H HA 0.148 4.737 4.556 0.055 0.000 0.299 198 H C 2.815 178.182 175.328 0.065 0.000 1.090 198 H CA 1.374 57.451 56.048 0.047 0.000 1.332 198 H CB -0.161 29.616 29.762 0.025 0.000 1.386 198 H HN 0.413 nan 8.280 nan 0.000 0.516 199 A N 0.657 123.583 122.820 0.176 0.000 1.898 199 A HA -0.088 4.300 4.320 0.114 0.000 0.216 199 A C 2.317 179.975 177.584 0.124 0.000 1.181 199 A CA 1.169 53.281 52.037 0.125 0.000 0.620 199 A CB -0.744 18.308 19.000 0.087 0.000 0.819 199 A HN 0.318 nan 8.150 nan 0.000 0.442 200 L N 0.364 121.633 121.223 0.078 0.000 2.046 200 L HA -0.374 3.978 4.340 0.020 0.000 0.208 200 L C 2.584 179.480 176.870 0.045 0.000 1.077 200 L CA 0.367 55.233 54.840 0.043 0.000 0.747 200 L CB -0.505 41.576 42.059 0.036 0.000 0.896 200 L HN 0.157 nan 8.230 nan 0.000 0.432 201 A N -0.291 122.564 122.820 0.058 0.000 1.902 201 A HA -0.259 4.072 4.320 0.018 0.000 0.217 201 A C 2.176 179.800 177.584 0.066 0.000 1.181 201 A CA 1.464 53.528 52.037 0.044 0.000 0.623 201 A CB -0.817 18.197 19.000 0.023 0.000 0.818 201 A HN 0.414 nan 8.150 nan 0.000 0.443 202 F N 0.729 120.656 119.950 -0.037 0.000 2.134 202 F HA -0.158 4.345 4.527 -0.040 0.000 0.299 202 F C 1.885 177.616 175.800 -0.116 0.000 1.097 202 F CA 1.682 59.647 58.000 -0.058 0.000 1.264 202 F CB -0.264 38.706 39.000 -0.050 0.000 1.001 202 F HN 0.178 nan 8.300 nan 0.000 0.479 203 I N 0.800 121.296 120.570 -0.123 0.000 2.264 203 I HA -0.249 3.628 4.170 -0.489 0.000 0.248 203 I C 2.417 178.379 176.117 -0.259 0.000 1.111 203 I CA 0.587 61.727 61.300 -0.267 0.000 1.382 203 I CB -0.386 37.559 38.000 -0.091 0.000 1.060 203 I HN -0.095 nan 8.210 nan 0.000 0.418 204 E N 0.166 120.271 120.200 -0.160 0.000 2.472 204 E HA -0.136 4.160 4.350 -0.090 0.000 0.200 204 E C 1.416 177.923 176.600 -0.156 0.000 1.046 204 E CA 0.476 56.806 56.400 -0.117 0.000 0.871 204 E CB -0.362 29.301 29.700 -0.062 0.000 0.806 204 E HN 0.379 nan 8.360 nan 0.000 0.533 205 R N -0.097 120.244 120.500 -0.265 0.000 2.397 205 R HA 0.138 4.379 4.340 -0.166 0.000 0.241 205 R C 0.467 176.578 176.300 -0.315 0.000 0.914 205 R CA -0.433 55.511 56.100 -0.259 0.000 1.071 205 R CB 0.297 30.444 30.300 -0.255 0.000 1.116 205 R HN -0.154 nan 8.270 nan 0.000 0.524 206 L N 1.535 122.521 121.223 -0.396 0.000 2.453 206 L HA 0.091 4.213 4.340 -0.364 0.000 0.261 206 L C 0.898 177.673 176.870 -0.158 0.000 1.179 206 L CA -0.662 53.959 54.840 -0.365 0.000 0.813 206 L CB 0.647 42.353 42.059 -0.587 0.000 1.110 206 L HN -0.365 nan 8.230 nan 0.000 0.466 207 E N 0.693 120.843 120.200 -0.082 0.000 2.077 207 E HA -0.093 4.240 4.350 -0.028 0.000 0.193 207 E C 0.893 177.521 176.600 0.046 0.000 0.989 207 E CA 0.778 57.172 56.400 -0.009 0.000 0.800 207 E CB 0.039 29.748 29.700 0.014 0.000 0.746 207 E HN 0.130 nan 8.360 nan 0.000 0.452 208 R N 0.210 120.791 120.500 0.134 0.000 2.724 208 R HA 0.324 4.734 4.340 0.117 0.000 0.284 208 R C -1.958 174.520 176.300 0.298 0.000 1.481 208 R CA -1.310 54.904 56.100 0.191 0.000 1.652 208 R CB 0.466 30.895 30.300 0.214 0.000 1.175 208 R HN -0.158 nan 8.270 nan 0.000 0.613 209 P HA -0.177 4.359 4.420 0.193 0.000 0.217 209 P C 0.654 178.116 177.300 0.269 0.000 1.148 209 P CA 1.032 64.248 63.100 0.192 0.000 0.828 209 P CB 0.426 32.160 31.700 0.057 0.000 0.783 210 E N -0.834 119.485 120.200 0.198 0.000 2.333 210 E HA -0.181 4.287 4.350 0.197 0.000 0.198 210 E C 1.430 178.166 176.600 0.225 0.000 1.007 210 E CA 0.842 57.354 56.400 0.187 0.000 0.845 210 E CB -0.785 28.983 29.700 0.114 0.000 0.766 210 E HN 0.217 nan 8.360 nan 0.000 0.507 211 L N 1.367 122.690 121.223 0.168 0.000 2.558 211 L HA 0.085 4.452 4.340 0.045 0.000 0.225 211 L C 0.074 176.904 176.870 -0.067 0.000 1.128 211 L CA -0.321 54.500 54.840 -0.031 0.000 0.868 211 L CB -0.178 41.728 42.059 -0.256 0.000 1.006 211 L HN -0.321 nan 8.230 nan 0.000 0.454 212 Y N -1.121 119.374 120.300 0.325 0.000 2.446 212 Y HA 0.518 5.285 4.550 0.361 0.000 0.345 212 Y C 1.487 177.241 175.900 -0.245 0.000 0.984 212 Y CA -1.435 56.775 58.100 0.184 0.000 1.058 212 Y CB 0.494 38.976 38.460 0.038 0.000 1.220 212 Y HN -0.604 nan 8.280 nan 0.000 0.455 213 G N 1.713 110.246 108.800 -0.444 0.000 3.135 213 G HA2 0.445 3.936 3.960 -0.782 0.000 0.278 213 G HA3 0.445 2.982 3.960 -2.371 0.000 0.278 213 G C -1.073 173.623 174.900 -0.339 0.000 1.302 213 G CA -0.682 43.802 45.100 -1.026 0.000 0.880 213 G HN -0.045 nan 8.290 nan 0.000 0.574 214 V N -1.355 118.411 119.914 -0.248 0.000 2.815 214 V HA 0.525 4.659 4.120 0.022 0.000 0.314 214 V C -0.662 175.478 176.094 0.076 0.000 1.064 214 V CA -1.230 61.055 62.300 -0.024 0.000 0.952 214 V CB 1.975 33.797 31.823 -0.002 0.000 1.020 214 V HN 0.029 nan 8.190 nan 0.000 0.439 215 N N 4.232 123.015 118.700 0.139 0.000 2.841 215 N HA 0.566 5.441 4.740 0.224 0.000 0.257 215 N C -2.509 173.116 175.510 0.192 0.000 1.396 215 N CA -2.448 50.721 53.050 0.198 0.000 0.823 215 N CB 0.949 39.556 38.487 0.200 0.000 1.162 215 N HN 0.185 nan 8.380 nan 0.000 0.503 216 P HA 0.141 4.712 4.420 0.252 0.000 0.274 216 P C -0.434 177.029 177.300 0.272 0.000 1.231 216 P CA -0.515 62.735 63.100 0.251 0.000 0.790 216 P CB 0.894 32.726 31.700 0.219 0.000 0.951 217 E N 2.192 122.498 120.200 0.176 0.000 2.222 217 E HA 0.202 4.494 4.350 -0.096 0.000 0.267 217 E C 1.280 177.611 176.600 -0.449 0.000 0.884 217 E CA -1.056 55.240 56.400 -0.173 0.000 0.764 217 E CB 1.239 30.559 29.700 -0.633 0.000 1.169 217 E HN -0.052 nan 8.360 nan 0.000 0.413 218 V N 5.827 125.193 119.914 -0.913 0.000 2.231 218 V HA -0.252 1.991 4.120 -3.128 0.000 0.250 218 V C 1.725 177.455 176.094 -0.606 0.000 1.058 218 V CA 1.348 62.817 62.300 -1.384 0.000 1.022 218 V CB -0.318 31.083 31.823 -0.703 0.000 0.640 218 V HN 0.364 nan 8.190 nan 0.000 0.445 219 G N -0.525 108.065 108.800 -0.350 0.000 2.422 219 G HA2 -0.242 3.632 3.960 -0.143 0.000 0.218 219 G HA3 -0.242 3.637 3.960 -0.135 0.000 0.218 219 G C 1.134 176.033 174.900 -0.001 0.000 1.146 219 G CA 0.516 45.521 45.100 -0.159 0.000 0.769 219 G HN 0.222 nan 8.290 nan 0.000 0.547 220 H N 0.295 119.307 119.070 -0.097 0.000 2.290 220 H HA -0.026 4.513 4.556 -0.028 0.000 0.298 220 H C 2.095 177.440 175.328 0.027 0.000 1.087 220 H CA -0.376 55.659 56.048 -0.022 0.000 1.291 220 H CB -0.433 29.337 29.762 0.013 0.000 1.369 220 H HN 0.277 nan 8.280 nan 0.000 0.492 221 E N 0.437 120.764 120.200 0.212 0.000 2.150 221 E HA -0.155 4.309 4.350 0.191 0.000 0.193 221 E C 1.749 178.427 176.600 0.129 0.000 0.985 221 E CA 0.517 57.045 56.400 0.212 0.000 0.814 221 E CB -0.109 29.816 29.700 0.375 0.000 0.752 221 E HN 0.637 nan 8.360 nan 0.000 0.466 222 Q N -0.377 119.465 119.800 0.070 0.000 2.369 222 Q HA -0.008 4.361 4.340 0.048 0.000 0.206 222 Q C 2.336 178.347 176.000 0.018 0.000 0.963 222 Q CA 0.291 56.111 55.803 0.029 0.000 0.894 222 Q CB -0.004 28.721 28.738 -0.022 0.000 0.965 222 Q HN 0.138 nan 8.270 nan 0.000 0.475 223 M N -0.602 119.015 119.600 0.029 0.000 2.476 223 M HA -0.087 4.391 4.480 -0.003 0.000 0.262 223 M C 1.830 178.144 176.300 0.023 0.000 1.079 223 M CA 0.507 55.818 55.300 0.017 0.000 1.104 223 M CB 0.146 32.758 32.600 0.021 0.000 1.409 223 M HN -0.063 nan 8.290 nan 0.000 0.467 224 A N -0.037 122.807 122.820 0.040 0.000 2.465 224 A HA 0.189 4.526 4.320 0.028 0.000 0.255 224 A C 1.329 178.936 177.584 0.038 0.000 1.274 224 A CA -0.319 51.742 52.037 0.039 0.000 0.920 224 A CB 0.112 19.144 19.000 0.053 0.000 1.033 224 A HN 0.146 nan 8.150 nan 0.000 0.516 225 G N 0.243 109.062 108.800 0.032 0.000 2.168 225 G HA2 -0.145 3.824 3.960 0.015 0.000 0.257 225 G HA3 -0.145 3.826 3.960 0.018 0.000 0.257 225 G C 0.023 174.940 174.900 0.028 0.000 0.997 225 G CA -0.021 45.093 45.100 0.023 0.000 0.708 225 G HN 0.009 nan 8.290 nan 0.000 0.520 226 L N 0.244 121.497 121.223 0.051 0.000 2.439 226 L HA 0.111 4.471 4.340 0.033 0.000 0.259 226 L C 0.508 177.409 176.870 0.050 0.000 1.129 226 L CA -0.864 54.009 54.840 0.055 0.000 0.803 226 L CB 0.550 42.663 42.059 0.090 0.000 1.161 226 L HN -0.502 nan 8.230 nan 0.000 0.462 227 N N 1.341 120.039 118.700 -0.002 0.000 2.415 227 N HA 0.050 4.765 4.740 -0.041 0.000 0.246 227 N C 1.164 176.703 175.510 0.049 0.000 1.078 227 N CA -0.271 52.733 53.050 -0.077 0.000 0.942 227 N CB 0.255 38.492 38.487 -0.417 0.000 1.140 227 N HN 0.020 nan 8.380 nan 0.000 0.501 228 F N 7.951 127.890 119.950 -0.018 0.000 2.075 228 F HA -0.027 4.522 4.527 0.037 0.000 0.297 228 F C -0.874 174.955 175.800 0.049 0.000 1.113 228 F CA 0.920 58.938 58.000 0.029 0.000 1.218 228 F CB -0.915 38.112 39.000 0.045 0.000 0.984 228 F HN 0.202 nan 8.300 nan 0.000 0.472 229 P HA -0.203 4.175 4.420 -0.070 0.000 0.216 229 P C 1.294 178.608 177.300 0.023 0.000 1.150 229 P CA 2.107 65.212 63.100 0.008 0.000 0.843 229 P CB -0.359 31.422 31.700 0.134 0.000 0.787 230 H N -1.558 117.449 119.070 -0.105 0.000 2.353 230 H HA -0.045 4.435 4.556 -0.126 0.000 0.300 230 H C 2.215 177.461 175.328 -0.137 0.000 1.090 230 H CA 0.894 56.871 56.048 -0.118 0.000 1.327 230 H CB -0.555 29.148 29.762 -0.097 0.000 1.383 230 H HN 0.182 nan 8.280 nan 0.000 0.508 231 G N 0.837 109.625 108.800 -0.020 0.000 2.408 231 G HA2 -0.153 3.786 3.960 -0.035 0.000 0.217 231 G HA3 -0.153 3.753 3.960 -0.089 0.000 0.217 231 G C 1.496 176.293 174.900 -0.172 0.000 1.150 231 G CA -0.109 44.938 45.100 -0.088 0.000 0.776 231 G HN 0.020 nan 8.290 nan 0.000 0.542 232 I N 0.959 121.336 120.570 -0.321 0.000 2.315 232 I HA -0.342 3.654 4.170 -0.290 0.000 0.248 232 I C 2.454 178.489 176.117 -0.136 0.000 1.117 232 I CA -1.299 59.816 61.300 -0.307 0.000 1.404 232 I CB -1.335 36.403 38.000 -0.437 0.000 1.071 232 I HN -0.025 nan 8.210 nan 0.000 0.419 233 A N 0.153 122.916 122.820 -0.094 0.000 1.902 233 A HA -0.267 4.046 4.320 -0.012 0.000 0.217 233 A C 2.361 179.952 177.584 0.012 0.000 1.181 233 A CA 1.806 53.820 52.037 -0.038 0.000 0.623 233 A CB -0.717 18.240 19.000 -0.073 0.000 0.818 233 A HN 0.519 nan 8.150 nan 0.000 0.443 234 Q N -0.612 119.174 119.800 -0.022 0.000 2.084 234 Q HA -0.099 4.279 4.340 0.062 0.000 0.202 234 Q C 2.163 178.247 176.000 0.140 0.000 0.978 234 Q CA 1.527 57.357 55.803 0.045 0.000 0.844 234 Q CB -0.344 28.382 28.738 -0.020 0.000 0.898 234 Q HN 0.605 nan 8.270 nan 0.000 0.426 235 A N -0.194 122.655 122.820 0.047 0.000 1.933 235 A HA -0.244 4.107 4.320 0.050 0.000 0.218 235 A C 1.643 179.266 177.584 0.065 0.000 1.175 235 A CA 0.884 52.943 52.037 0.036 0.000 0.628 235 A CB -0.324 18.660 19.000 -0.027 0.000 0.814 235 A HN 0.253 nan 8.150 nan 0.000 0.444 236 L N -1.799 119.465 121.223 0.069 0.000 2.056 236 L HA -0.145 4.245 4.340 0.083 0.000 0.207 236 L C 2.915 179.869 176.870 0.140 0.000 1.078 236 L CA 0.320 55.215 54.840 0.091 0.000 0.749 236 L CB -0.208 41.894 42.059 0.073 0.000 0.901 236 L HN 0.200 nan 8.230 nan 0.000 0.433 237 W N 1.329 122.617 121.300 -0.020 0.000 2.342 237 W HA -0.240 4.414 4.660 -0.010 0.000 0.297 237 W C 2.254 178.769 176.519 -0.006 0.000 1.213 237 W CA 0.454 57.789 57.345 -0.017 0.000 1.251 237 W CB -0.008 29.432 29.460 -0.033 0.000 1.136 237 W HN -0.138 nan 8.180 nan 0.000 0.526 238 A N -0.434 122.432 122.820 0.076 0.000 2.208 238 A HA 0.011 4.144 4.320 -0.311 0.000 0.209 238 A C 0.513 178.058 177.584 -0.066 0.000 1.161 238 A CA -0.180 51.807 52.037 -0.083 0.000 0.782 238 A CB -0.370 18.658 19.000 0.047 0.000 0.816 238 A HN -0.184 nan 8.150 nan 0.000 0.477 239 G N 0.237 109.033 108.800 -0.007 0.000 2.198 239 G HA2 -0.095 3.912 3.960 0.078 0.000 0.257 239 G HA3 -0.095 3.884 3.960 0.032 0.000 0.257 239 G C 0.316 175.290 174.900 0.124 0.000 1.042 239 G CA -0.534 44.599 45.100 0.056 0.000 0.791 239 G HN 0.166 nan 8.290 nan 0.000 0.502 240 K N -0.494 119.933 120.400 0.045 0.000 2.387 240 K HA 0.179 4.367 4.320 -0.221 0.000 0.203 240 K C 0.400 176.924 176.600 -0.128 0.000 1.030 240 K CA -0.544 55.665 56.287 -0.130 0.000 1.099 240 K CB 0.159 32.551 32.500 -0.180 0.000 0.863 240 K HN -0.049 nan 8.250 nan 0.000 0.529 241 L N 2.536 123.822 121.223 0.106 0.000 2.404 241 L HA 0.116 4.484 4.340 0.047 0.000 0.277 241 L C 0.301 177.425 176.870 0.424 0.000 1.184 241 L CA -0.203 54.719 54.840 0.136 0.000 1.013 241 L CB -0.374 41.698 42.059 0.021 0.000 1.318 241 L HN -0.345 nan 8.230 nan 0.000 0.435 242 F N 3.561 123.607 119.950 0.160 0.000 2.512 242 F HA 0.119 4.756 4.527 0.184 0.000 0.296 242 F C 0.557 176.538 175.800 0.302 0.000 1.110 242 F CA -1.166 56.953 58.000 0.199 0.000 1.446 242 F CB -0.244 38.849 39.000 0.155 0.000 1.092 242 F HN -0.254 nan 8.300 nan 0.000 0.554 243 H N -1.143 118.121 119.070 0.324 0.000 2.967 243 H HA 0.300 5.054 4.556 0.329 0.000 0.318 243 H C -0.258 175.135 175.328 0.110 0.000 1.375 243 H CA -0.305 55.884 56.048 0.236 0.000 1.132 243 H CB 1.690 31.547 29.762 0.158 0.000 1.848 243 H HN -0.675 nan 8.280 nan 0.000 0.524 244 I N 2.839 123.329 120.570 -0.132 0.000 2.775 244 I HA 0.196 4.421 4.170 0.091 0.000 0.295 244 I C -1.417 174.684 176.117 -0.026 0.000 1.287 244 I CA -0.389 60.884 61.300 -0.046 0.000 1.029 244 I CB 1.779 39.660 38.000 -0.199 0.000 1.282 244 I HN 0.107 nan 8.210 nan 0.000 0.426 245 D N 5.863 126.310 120.400 0.079 0.000 2.303 245 D HA 0.436 5.119 4.640 0.072 0.000 0.236 245 D C 0.572 176.813 176.300 -0.098 0.000 1.068 245 D CA -0.472 53.556 54.000 0.047 0.000 0.830 245 D CB 0.556 41.411 40.800 0.092 0.000 1.109 245 D HN -0.096 nan 8.370 nan 0.000 0.496 246 L N 3.751 124.855 121.223 -0.198 0.000 2.307 246 L HA 0.379 4.628 4.340 -0.152 0.000 0.284 246 L C 0.558 177.481 176.870 0.088 0.000 1.023 246 L CA -0.634 54.100 54.840 -0.176 0.000 0.810 246 L CB 0.730 42.457 42.059 -0.553 0.000 1.231 246 L HN 0.181 nan 8.230 nan 0.000 0.423 247 N N 3.124 121.931 118.700 0.177 0.000 3.441 247 N HA 0.166 5.062 4.740 0.259 0.000 0.313 247 N C -0.336 175.253 175.510 0.131 0.000 1.526 247 N CA -0.753 52.408 53.050 0.184 0.000 0.871 247 N CB 0.518 39.058 38.487 0.089 0.000 1.779 247 N HN 0.116 nan 8.380 nan 0.000 0.529 248 G N -1.257 107.561 108.800 0.030 0.000 2.542 248 G HA2 0.167 4.090 3.960 -0.062 0.000 0.311 248 G HA3 0.167 4.089 3.960 -0.063 0.000 0.311 248 G C -0.847 174.009 174.900 -0.074 0.000 1.298 248 G CA 0.202 45.274 45.100 -0.046 0.000 0.973 248 G HN -0.047 nan 8.290 nan 0.000 0.487 249 Q N 0.693 120.435 119.800 -0.096 0.000 2.284 249 Q HA 0.061 4.320 4.340 -0.135 0.000 0.269 249 Q C -0.443 175.495 176.000 -0.103 0.000 1.026 249 Q CA 0.066 55.800 55.803 -0.115 0.000 0.831 249 Q CB 1.619 30.287 28.738 -0.116 0.000 1.322 249 Q HN -0.004 nan 8.270 nan 0.000 0.419 250 N N 3.400 122.030 118.700 -0.116 0.000 3.105 250 N HA 0.209 4.906 4.740 -0.071 0.000 0.256 250 N C 0.195 175.658 175.510 -0.079 0.000 1.174 250 N CA 0.110 53.108 53.050 -0.086 0.000 1.030 250 N CB 0.623 39.065 38.487 -0.074 0.000 1.305 250 N HN 0.630 nan 8.380 nan 0.000 0.509 251 G N 1.697 110.459 108.800 -0.063 0.000 2.632 251 G HA2 -0.271 3.670 3.960 -0.031 0.000 0.224 251 G HA3 -0.271 3.667 3.960 -0.036 0.000 0.224 251 G C -0.232 174.639 174.900 -0.048 0.000 1.341 251 G CA -0.774 44.300 45.100 -0.044 0.000 0.880 251 G HN -0.044 nan 8.290 nan 0.000 0.566 252 I N 2.192 122.746 120.570 -0.026 0.000 2.294 252 I HA 0.168 4.327 4.170 -0.018 0.000 0.295 252 I C 0.282 176.394 176.117 -0.008 0.000 1.098 252 I CA 0.154 61.446 61.300 -0.014 0.000 1.277 252 I CB -0.715 37.286 38.000 0.003 0.000 1.434 252 I HN -0.053 nan 8.210 nan 0.000 0.498 253 K N 6.331 126.717 120.400 -0.024 0.000 2.719 253 K HA 0.069 4.433 4.320 0.072 0.000 0.281 253 K C -0.659 175.943 176.600 0.003 0.000 0.991 253 K CA -0.901 55.397 56.287 0.019 0.000 0.760 253 K CB 0.439 32.945 32.500 0.009 0.000 1.438 253 K HN -0.068 nan 8.250 nan 0.000 0.350 254 Y N 0.654 120.971 120.300 0.028 0.000 2.607 254 Y HA -0.190 4.377 4.550 0.027 0.000 0.348 254 Y C -0.289 175.622 175.900 0.018 0.000 1.261 254 Y CA -0.959 57.158 58.100 0.029 0.000 1.480 254 Y CB 0.110 38.598 38.460 0.047 0.000 1.358 254 Y HN -0.186 nan 8.280 nan 0.000 0.630 255 D N 4.339 124.744 120.400 0.008 0.000 2.346 255 D HA -0.026 4.539 4.640 -0.124 0.000 0.260 255 D C 0.505 176.724 176.300 -0.135 0.000 1.252 255 D CA -0.005 53.952 54.000 -0.072 0.000 0.895 255 D CB 0.486 41.300 40.800 0.023 0.000 1.097 255 D HN -0.064 nan 8.370 nan 0.000 0.489 256 Q N 4.150 123.763 119.800 -0.311 0.000 2.137 256 Q HA -0.206 4.029 4.340 -0.175 0.000 0.198 256 Q C -0.215 175.725 176.000 -0.099 0.000 0.960 256 Q CA -0.013 55.642 55.803 -0.247 0.000 0.847 256 Q CB 0.098 28.648 28.738 -0.314 0.000 0.915 256 Q HN 0.123 nan 8.270 nan 0.000 0.448 257 D N -0.940 119.405 120.400 -0.091 0.000 2.699 257 D HA -0.248 4.379 4.640 -0.020 0.000 0.239 257 D C -0.545 175.783 176.300 0.047 0.000 1.136 257 D CA 0.291 54.264 54.000 -0.044 0.000 0.668 257 D CB -1.023 39.694 40.800 -0.139 0.000 1.060 257 D HN 0.092 nan 8.370 nan 0.000 0.429 258 L N 0.762 122.010 121.223 0.042 0.000 2.466 258 L HA 0.189 4.603 4.340 0.124 0.000 0.257 258 L C 0.887 177.839 176.870 0.136 0.000 1.189 258 L CA -0.746 54.145 54.840 0.085 0.000 0.813 258 L CB 0.578 42.640 42.059 0.006 0.000 1.118 258 L HN -0.433 nan 8.230 nan 0.000 0.471 259 R N 0.663 121.224 120.500 0.101 0.000 2.734 259 R HA -0.127 4.004 4.340 -0.348 0.000 0.266 259 R C 1.057 177.286 176.300 -0.118 0.000 1.044 259 R CA -0.390 55.614 56.100 -0.160 0.000 1.128 259 R CB 0.343 30.480 30.300 -0.273 0.000 1.010 259 R HN -0.164 nan 8.270 nan 0.000 0.461 260 F N 3.582 123.357 119.950 -0.291 0.000 2.572 260 F HA -0.200 4.291 4.527 -0.061 0.000 0.370 260 F C 1.459 177.189 175.800 -0.116 0.000 1.103 260 F CA -0.279 57.651 58.000 -0.116 0.000 1.286 260 F CB 0.472 39.509 39.000 0.063 0.000 1.105 260 F HN 0.118 nan 8.300 nan 0.000 0.583 261 G N 5.699 113.928 108.800 -0.952 0.000 2.313 261 G HA2 -0.215 3.225 3.960 -0.866 0.000 0.215 261 G HA3 -0.215 3.436 3.960 -0.515 0.000 0.215 261 G C -0.232 174.442 174.900 -0.377 0.000 1.023 261 G CA -0.539 44.141 45.100 -0.700 0.000 0.626 261 G HN 0.439 nan 8.290 nan 0.000 0.503 262 A N 0.913 123.574 122.820 -0.265 0.000 2.280 262 A HA 0.412 4.640 4.320 -0.154 0.000 0.268 262 A C 0.959 178.451 177.584 -0.152 0.000 1.111 262 A CA -0.307 51.631 52.037 -0.165 0.000 0.814 262 A CB 0.415 19.352 19.000 -0.105 0.000 1.093 262 A HN 0.147 nan 8.150 nan 0.000 0.498 263 G N -0.619 108.115 108.800 -0.110 0.000 2.509 263 G HA2 -0.168 3.742 3.960 -0.082 0.000 0.256 263 G HA3 -0.168 3.731 3.960 -0.100 0.000 0.256 263 G C -0.653 174.191 174.900 -0.094 0.000 1.152 263 G CA -0.446 44.596 45.100 -0.097 0.000 0.951 263 G HN 0.332 nan 8.290 nan 0.000 0.559 264 D N 2.875 123.224 120.400 -0.084 0.000 2.402 264 D HA 0.048 4.656 4.640 -0.054 0.000 0.235 264 D C 1.389 177.643 176.300 -0.077 0.000 1.226 264 D CA -0.319 53.645 54.000 -0.059 0.000 0.918 264 D CB 0.322 41.108 40.800 -0.023 0.000 1.043 264 D HN -0.072 nan 8.370 nan 0.000 0.506 265 L N 6.676 127.840 121.223 -0.099 0.000 2.046 265 L HA -0.015 4.211 4.340 -0.191 0.000 0.208 265 L C 1.247 178.065 176.870 -0.087 0.000 1.077 265 L CA 0.952 55.712 54.840 -0.133 0.000 0.747 265 L CB 0.110 42.083 42.059 -0.144 0.000 0.896 265 L HN -0.002 nan 8.230 nan 0.000 0.432 266 R N 0.178 120.651 120.500 -0.045 0.000 2.092 266 R HA -0.082 4.188 4.340 -0.118 0.000 0.231 266 R C 1.949 178.349 176.300 0.168 0.000 1.119 266 R CA 0.415 56.514 56.100 -0.003 0.000 0.970 266 R CB -0.396 29.925 30.300 0.034 0.000 0.864 266 R HN 0.450 nan 8.270 nan 0.000 0.440 267 A N 1.182 124.106 122.820 0.173 0.000 1.972 267 A HA -0.069 4.479 4.320 0.380 0.000 0.219 267 A C 2.348 180.070 177.584 0.230 0.000 1.169 267 A CA 1.607 53.791 52.037 0.246 0.000 0.635 267 A CB -0.386 18.710 19.000 0.161 0.000 0.810 267 A HN 0.356 nan 8.150 nan 0.000 0.446 268 A N -0.623 122.260 122.820 0.105 0.000 1.930 268 A HA -0.230 4.252 4.320 0.270 0.000 0.217 268 A C 1.435 179.079 177.584 0.101 0.000 1.175 268 A CA 0.380 52.469 52.037 0.087 0.000 0.627 268 A CB -0.318 18.504 19.000 -0.297 0.000 0.815 268 A HN -0.035 nan 8.150 nan 0.000 0.443 269 F N 1.089 120.947 119.950 -0.153 0.000 2.102 269 F HA -0.296 4.082 4.527 -0.247 0.000 0.298 269 F C 1.036 176.690 175.800 -0.243 0.000 1.105 269 F CA -0.561 57.259 58.000 -0.300 0.000 1.239 269 F CB -0.002 38.675 39.000 -0.539 0.000 0.991 269 F HN -0.389 nan 8.300 nan 0.000 0.474 270 W N 0.101 121.408 121.300 0.011 0.000 2.402 270 W HA -0.136 4.348 4.660 -0.293 0.000 0.286 270 W C 1.956 178.427 176.519 -0.081 0.000 1.221 270 W CA -0.351 56.939 57.345 -0.091 0.000 1.257 270 W CB -0.142 29.349 29.460 0.052 0.000 1.120 270 W HN -0.091 nan 8.180 nan 0.000 0.551 271 L N 0.044 121.395 121.223 0.213 0.000 2.027 271 L HA -0.141 4.295 4.340 0.160 0.000 0.206 271 L C 1.830 178.741 176.870 0.068 0.000 1.074 271 L CA 1.950 56.901 54.840 0.184 0.000 0.745 271 L CB -1.065 41.193 42.059 0.332 0.000 0.898 271 L HN -0.149 nan 8.230 nan 0.000 0.433 272 V N 0.603 120.502 119.914 -0.025 0.000 2.343 272 V HA -0.385 3.669 4.120 -0.110 0.000 0.247 272 V C 2.073 178.066 176.094 -0.168 0.000 1.051 272 V CA 1.467 63.663 62.300 -0.175 0.000 1.036 272 V CB -0.483 31.111 31.823 -0.382 0.000 0.654 272 V HN 0.197 nan 8.190 nan 0.000 0.451 273 D N -0.229 120.015 120.400 -0.260 0.000 2.104 273 D HA -0.259 4.257 4.640 -0.208 0.000 0.194 273 D C 1.850 178.137 176.300 -0.021 0.000 0.994 273 D CA 1.140 55.020 54.000 -0.200 0.000 0.830 273 D CB 0.317 40.945 40.800 -0.287 0.000 0.959 273 D HN 0.042 nan 8.370 nan 0.000 0.452 274 L N 0.194 121.433 121.223 0.028 0.000 1.994 274 L HA -0.043 4.337 4.340 0.065 0.000 0.208 274 L C 2.233 179.131 176.870 0.047 0.000 1.071 274 L CA 1.535 56.406 54.840 0.051 0.000 0.745 274 L CB -0.725 41.365 42.059 0.051 0.000 0.892 274 L HN 0.216 nan 8.230 nan 0.000 0.431 275 L N -0.578 120.674 121.223 0.048 0.000 2.042 275 L HA -0.201 4.187 4.340 0.080 0.000 0.210 275 L C 2.666 179.618 176.870 0.136 0.000 1.076 275 L CA 1.300 56.200 54.840 0.100 0.000 0.749 275 L CB -0.748 41.399 42.059 0.146 0.000 0.893 275 L HN 0.336 nan 8.230 nan 0.000 0.432 276 E N 0.156 120.412 120.200 0.094 0.000 2.072 276 E HA -0.136 4.275 4.350 0.101 0.000 0.190 276 E C 2.629 179.265 176.600 0.060 0.000 0.982 276 E CA 0.549 56.996 56.400 0.079 0.000 0.803 276 E CB -0.066 29.663 29.700 0.049 0.000 0.755 276 E HN 0.412 nan 8.360 nan 0.000 0.453 277 S N 1.320 117.050 115.700 0.052 0.000 2.383 277 S HA -0.149 4.347 4.470 0.043 0.000 0.227 277 S C 1.822 176.455 174.600 0.056 0.000 1.026 277 S CA 0.407 58.638 58.200 0.051 0.000 0.981 277 S CB -0.340 62.894 63.200 0.058 0.000 0.818 277 S HN 0.074 nan 8.310 nan 0.000 0.472 278 A N 0.754 123.615 122.820 0.068 0.000 2.206 278 A HA 0.087 4.446 4.320 0.064 0.000 0.211 278 A C 1.252 178.885 177.584 0.082 0.000 1.158 278 A CA -0.122 51.960 52.037 0.075 0.000 0.761 278 A CB 0.087 19.136 19.000 0.082 0.000 0.801 278 A HN 0.151 nan 8.150 nan 0.000 0.473 279 G N -0.547 108.301 108.800 0.080 0.000 2.176 279 G HA2 -0.162 3.822 3.960 0.039 0.000 0.252 279 G HA3 -0.162 3.821 3.960 0.037 0.000 0.252 279 G C -0.270 174.674 174.900 0.073 0.000 1.024 279 G CA -0.424 44.710 45.100 0.057 0.000 0.755 279 G HN 0.085 nan 8.290 nan 0.000 0.507 280 Y N 2.653 122.951 120.300 -0.002 0.000 2.721 280 Y HA -0.155 4.392 4.550 -0.005 0.000 0.329 280 Y C 0.150 176.023 175.900 -0.045 0.000 1.211 280 Y CA -0.876 57.216 58.100 -0.013 0.000 1.512 280 Y CB 0.954 39.410 38.460 -0.006 0.000 1.249 280 Y HN -0.447 nan 8.280 nan 0.000 0.549 281 S N 5.490 120.836 115.700 -0.591 0.000 2.629 281 S HA 0.220 4.418 4.470 -0.453 0.000 0.236 281 S C 0.907 175.074 174.600 -0.722 0.000 1.010 281 S CA -0.844 57.032 58.200 -0.540 0.000 0.981 281 S CB 0.213 63.245 63.200 -0.281 0.000 0.919 281 S HN 0.440 nan 8.310 nan 0.000 0.514 282 G N 2.371 110.387 108.800 -1.306 0.000 2.588 282 G HA2 0.324 4.023 3.960 -0.435 0.000 0.278 282 G HA3 0.324 3.910 3.960 -0.622 0.000 0.278 282 G C -2.750 171.787 174.900 -0.605 0.000 1.307 282 G CA -1.245 43.383 45.100 -0.787 0.000 1.016 282 G HN -0.234 nan 8.290 nan 0.000 0.503 283 P HA 0.095 4.430 4.420 -0.321 -0.107 0.272 283 P C -0.645 176.500 177.300 -0.260 0.000 1.223 283 P CA -0.663 62.277 63.100 -0.266 0.000 0.784 283 P CB 0.850 32.474 31.700 -0.126 0.000 0.923 284 R N 1.927 122.217 120.500 -0.348 0.000 2.471 284 R HA 0.269 4.381 4.340 -0.381 0.000 0.292 284 R C -0.010 175.903 176.300 -0.644 0.000 1.192 284 R CA -0.176 55.633 56.100 -0.484 0.000 1.257 284 R CB -0.677 29.247 30.300 -0.627 0.000 1.130 284 R HN 0.170 nan 8.270 nan 0.000 0.558 285 H N 4.253 122.919 119.070 -0.673 0.000 2.527 285 H HA 0.332 4.579 4.556 -0.516 0.000 0.321 285 H C 0.215 175.112 175.328 -0.718 0.000 1.087 285 H CA -0.530 55.181 56.048 -0.561 0.000 1.337 285 H CB 1.078 30.732 29.762 -0.180 0.000 1.440 285 H HN 0.175 nan 8.280 nan 0.000 0.490 286 F N 5.124 124.570 119.950 -0.840 0.000 2.388 286 F HA 0.247 4.523 4.527 -0.419 0.000 0.358 286 F C 0.963 176.452 175.800 -0.519 0.000 1.122 286 F CA -1.459 56.166 58.000 -0.625 0.000 1.056 286 F CB 0.700 39.260 39.000 -0.732 0.000 1.155 286 F HN 0.229 nan 8.300 nan 0.000 0.461 287 D N 5.599 125.966 120.400 -0.055 0.000 2.462 287 D HA 0.152 4.774 4.640 -0.029 0.000 0.249 287 D C -0.538 175.879 176.300 0.194 0.000 1.117 287 D CA -0.445 53.599 54.000 0.073 0.000 0.900 287 D CB 0.070 40.987 40.800 0.195 0.000 1.039 287 D HN 0.101 nan 8.370 nan 0.000 0.516 288 F N 2.219 122.143 119.950 -0.043 0.000 2.692 288 F HA 0.320 4.806 4.527 -0.070 0.000 0.320 288 F C -2.037 173.720 175.800 -0.071 0.000 1.123 288 F CA -1.499 56.473 58.000 -0.046 0.000 0.961 288 F CB 1.098 40.093 39.000 -0.008 0.000 1.383 288 F HN -0.656 nan 8.300 nan 0.000 0.483 289 K N 1.724 121.784 120.400 -0.566 0.000 2.545 289 K HA 0.397 4.281 4.320 -0.727 0.000 0.252 289 K C -2.625 173.763 176.600 -0.353 0.000 0.948 289 K CA -2.389 53.510 56.287 -0.647 0.000 0.827 289 K CB 1.163 33.152 32.500 -0.851 0.000 1.128 289 K HN -0.037 nan 8.250 nan 0.000 0.429 290 P HA 0.096 4.616 4.420 0.166 0.000 0.267 290 P C -2.430 174.985 177.300 0.192 0.000 1.205 290 P CA -1.398 61.720 63.100 0.030 0.000 0.765 290 P CB -0.140 31.544 31.700 -0.026 0.000 0.828 291 P HA -0.075 4.548 4.420 0.338 0.000 0.266 291 P C 0.634 178.052 177.300 0.197 0.000 1.193 291 P CA 0.259 63.500 63.100 0.236 0.000 0.770 291 P CB 0.711 32.494 31.700 0.138 0.000 0.836 292 R N 2.309 122.935 120.500 0.211 0.000 2.357 292 R HA -0.114 4.131 4.340 -0.159 0.000 0.202 292 R C 1.205 177.468 176.300 -0.062 0.000 1.047 292 R CA 0.954 57.027 56.100 -0.044 0.000 1.034 292 R CB -0.306 29.909 30.300 -0.142 0.000 0.875 292 R HN 0.214 nan 8.270 nan 0.000 0.473 293 T N -0.076 114.475 114.554 -0.006 0.000 3.055 293 T HA -0.002 4.325 4.350 -0.037 0.000 0.265 293 T C 0.237 174.906 174.700 -0.052 0.000 1.111 293 T CA 0.090 62.175 62.100 -0.025 0.000 1.118 293 T CB 0.185 69.055 68.868 0.004 0.000 0.909 293 T HN 0.050 nan 8.240 nan 0.000 0.501 294 E N 2.449 122.611 120.200 -0.063 0.000 2.283 294 E HA 0.108 4.420 4.350 -0.063 0.000 0.271 294 E C 0.329 176.823 176.600 -0.176 0.000 1.031 294 E CA -0.684 55.663 56.400 -0.088 0.000 0.868 294 E CB 0.891 30.556 29.700 -0.060 0.000 1.094 294 E HN 0.009 nan 8.360 nan 0.000 0.401 295 D N 0.556 120.859 120.400 -0.162 0.000 2.539 295 D HA 0.028 4.432 4.640 -0.395 0.000 0.276 295 D C 0.964 177.113 176.300 -0.252 0.000 1.206 295 D CA -0.849 53.000 54.000 -0.251 0.000 1.081 295 D CB 0.431 41.155 40.800 -0.126 0.000 1.142 295 D HN -0.062 nan 8.370 nan 0.000 0.595 296 F N -0.698 119.219 119.950 -0.055 0.000 2.216 296 F HA -0.161 4.216 4.527 -0.249 0.000 0.300 296 F C 1.215 176.981 175.800 -0.057 0.000 1.085 296 F CA 0.008 57.951 58.000 -0.096 0.000 1.326 296 F CB -0.272 38.757 39.000 0.049 0.000 1.027 296 F HN -0.134 nan 8.300 nan 0.000 0.497 297 D N -0.417 120.113 120.400 0.216 0.000 2.178 297 D HA -0.094 4.778 4.640 0.386 0.000 0.202 297 D C 2.522 178.896 176.300 0.123 0.000 0.974 297 D CA 1.362 55.496 54.000 0.224 0.000 0.841 297 D CB -0.688 40.209 40.800 0.162 0.000 0.953 297 D HN 0.362 nan 8.370 nan 0.000 0.478 298 G N 0.367 109.186 108.800 0.032 0.000 2.421 298 G HA2 -0.125 3.856 3.960 0.035 0.000 0.217 298 G HA3 -0.125 3.825 3.960 -0.016 0.000 0.217 298 G C 1.568 176.448 174.900 -0.034 0.000 1.143 298 G CA -0.202 44.901 45.100 0.004 0.000 0.784 298 G HN -0.204 nan 8.290 nan 0.000 0.541 299 V N 0.101 119.921 119.914 -0.158 0.000 2.295 299 V HA -0.151 3.865 4.120 -0.172 0.000 0.246 299 V C 2.052 177.966 176.094 -0.301 0.000 1.049 299 V CA 0.259 62.368 62.300 -0.319 0.000 1.024 299 V CB -0.316 31.150 31.823 -0.595 0.000 0.648 299 V HN -0.166 nan 8.190 nan 0.000 0.447 300 W N 0.446 121.801 121.300 0.093 0.000 2.436 300 W HA -0.035 4.625 4.660 -0.000 0.000 0.284 300 W C 2.221 178.749 176.519 0.015 0.000 1.225 300 W CA -0.467 56.896 57.345 0.030 0.000 1.271 300 W CB -0.241 29.229 29.460 0.017 0.000 1.114 300 W HN -0.110 nan 8.180 nan 0.000 0.559 301 A N 0.135 123.071 122.820 0.193 0.000 1.930 301 A HA -0.201 4.185 4.320 0.111 0.000 0.217 301 A C 1.714 179.337 177.584 0.064 0.000 1.175 301 A CA 0.945 53.049 52.037 0.111 0.000 0.627 301 A CB -0.566 18.483 19.000 0.082 0.000 0.815 301 A HN -0.160 nan 8.150 nan 0.000 0.443 302 S N -0.473 115.275 115.700 0.080 0.000 2.368 302 S HA -0.121 4.366 4.470 0.029 0.000 0.224 302 S C 2.494 177.091 174.600 -0.004 0.000 1.029 302 S CA -0.040 58.214 58.200 0.090 0.000 0.988 302 S CB -0.051 63.297 63.200 0.246 0.000 0.838 302 S HN 0.243 nan 8.310 nan 0.000 0.462 303 A N 1.011 123.893 122.820 0.103 0.000 1.902 303 A HA -0.132 4.132 4.320 -0.093 0.000 0.217 303 A C 2.323 179.853 177.584 -0.090 0.000 1.181 303 A CA 0.394 52.430 52.037 -0.002 0.000 0.623 303 A CB -0.645 18.328 19.000 -0.044 0.000 0.818 303 A HN 0.421 nan 8.150 nan 0.000 0.443 304 A N 0.876 123.683 122.820 -0.022 0.000 1.969 304 A HA -0.294 4.011 4.320 -0.025 0.000 0.218 304 A C 2.099 179.618 177.584 -0.107 0.000 1.169 304 A CA 0.120 52.138 52.037 -0.031 0.000 0.635 304 A CB -0.406 18.610 19.000 0.027 0.000 0.810 304 A HN 0.391 nan 8.150 nan 0.000 0.445 305 G N -0.407 108.317 108.800 -0.127 0.000 2.422 305 G HA2 -0.237 3.657 3.960 -0.109 0.000 0.218 305 G HA3 -0.237 3.635 3.960 -0.147 0.000 0.218 305 G C 1.158 175.899 174.900 -0.266 0.000 1.146 305 G CA -0.420 44.584 45.100 -0.159 0.000 0.769 305 G HN 0.092 nan 8.290 nan 0.000 0.547 306 C N 0.567 119.584 119.300 -0.471 0.000 2.413 306 C HA -0.069 4.097 4.460 -0.490 0.000 0.277 306 C C 2.934 177.555 174.990 -0.616 0.000 1.228 306 C CA -0.562 57.998 59.018 -0.764 0.000 1.731 306 C CB -1.086 25.617 27.740 -1.727 0.000 2.042 306 C HN 0.235 nan 8.230 nan 0.000 0.468 307 M N -0.460 118.745 119.600 -0.657 0.000 2.132 307 M HA -0.035 3.793 4.480 -1.088 0.000 0.263 307 M C 2.068 178.223 176.300 -0.241 0.000 1.065 307 M CA 0.777 55.654 55.300 -0.705 0.000 1.122 307 M CB -0.434 31.773 32.600 -0.655 0.000 1.365 307 M HN -0.103 nan 8.290 nan 0.000 0.411 308 R N 1.122 121.547 120.500 -0.126 0.000 2.083 308 R HA -0.191 4.190 4.340 0.067 0.000 0.237 308 R C 1.705 177.980 176.300 -0.042 0.000 1.137 308 R CA 1.158 57.245 56.100 -0.021 0.000 0.951 308 R CB -0.075 30.210 30.300 -0.026 0.000 0.851 308 R HN 0.188 nan 8.270 nan 0.000 0.434 309 N N -0.562 118.107 118.700 -0.053 0.000 2.166 309 N HA -0.230 4.428 4.740 -0.136 0.000 0.186 309 N C 1.677 177.254 175.510 0.113 0.000 1.019 309 N CA 0.807 53.826 53.050 -0.051 0.000 0.856 309 N CB -0.191 38.215 38.487 -0.135 0.000 0.993 309 N HN 0.387 nan 8.380 nan 0.000 0.426 310 Y N 2.123 122.558 120.300 0.225 0.000 2.181 310 Y HA -0.238 4.658 4.550 0.576 0.000 0.288 310 Y C 1.487 177.543 175.900 0.260 0.000 1.146 310 Y CA 0.348 58.686 58.100 0.396 0.000 1.164 310 Y CB 0.033 38.760 38.460 0.445 0.000 0.982 310 Y HN -0.301 nan 8.280 nan 0.000 0.515 311 L N -0.233 121.251 121.223 0.434 0.000 2.093 311 L HA -0.140 4.479 4.340 0.464 0.000 0.208 311 L C 1.545 178.483 176.870 0.113 0.000 1.085 311 L CA 0.081 55.138 54.840 0.362 0.000 0.755 311 L CB -0.189 42.128 42.059 0.429 0.000 0.904 311 L HN -0.293 nan 8.230 nan 0.000 0.435 312 I N -0.766 119.694 120.570 -0.183 0.000 2.202 312 I HA -0.187 3.625 4.170 -0.597 0.000 0.242 312 I C 1.712 177.759 176.117 -0.117 0.000 1.091 312 I CA 0.415 61.466 61.300 -0.415 0.000 1.368 312 I CB -0.294 37.365 38.000 -0.568 0.000 1.058 312 I HN -0.363 nan 8.210 nan 0.000 0.410 313 L N 0.722 121.894 121.223 -0.085 0.000 2.083 313 L HA -0.114 4.243 4.340 0.029 0.000 0.209 313 L C 1.738 178.558 176.870 -0.082 0.000 1.083 313 L CA 0.340 55.150 54.840 -0.051 0.000 0.752 313 L CB -0.294 41.713 42.059 -0.086 0.000 0.899 313 L HN -0.122 nan 8.230 nan 0.000 0.433 314 K N 0.740 121.082 120.400 -0.097 0.000 2.057 314 K HA -0.214 4.023 4.320 -0.139 0.000 0.207 314 K C 2.042 178.663 176.600 0.036 0.000 1.049 314 K CA 0.875 57.129 56.287 -0.055 0.000 0.931 314 K CB 0.139 32.674 32.500 0.058 0.000 0.714 314 K HN 0.176 nan 8.250 nan 0.000 0.440 315 E N 0.213 120.475 120.200 0.103 0.000 2.051 315 E HA -0.117 4.316 4.350 0.138 0.000 0.192 315 E C 1.774 178.454 176.600 0.134 0.000 0.991 315 E CA 0.644 57.133 56.400 0.149 0.000 0.799 315 E CB 0.070 29.922 29.700 0.254 0.000 0.748 315 E HN 0.268 nan 8.360 nan 0.000 0.449 316 R N -0.137 120.445 120.500 0.137 0.000 2.092 316 R HA -0.093 4.378 4.340 0.218 0.000 0.231 316 R C 1.722 178.174 176.300 0.253 0.000 1.119 316 R CA -0.082 56.144 56.100 0.211 0.000 0.970 316 R CB -0.803 29.625 30.300 0.214 0.000 0.864 316 R HN -0.003 nan 8.270 nan 0.000 0.440 317 A N 1.324 124.201 122.820 0.095 0.000 1.898 317 A HA -0.005 4.278 4.320 -0.060 0.000 0.216 317 A C 1.857 179.472 177.584 0.052 0.000 1.181 317 A CA 0.125 52.109 52.037 -0.088 0.000 0.620 317 A CB -0.061 18.691 19.000 -0.413 0.000 0.819 317 A HN 0.109 nan 8.150 nan 0.000 0.442 318 A N 1.157 123.998 122.820 0.035 0.000 1.902 318 A HA -0.372 3.963 4.320 0.026 0.000 0.217 318 A C 2.127 179.727 177.584 0.026 0.000 1.181 318 A CA 0.180 52.239 52.037 0.036 0.000 0.623 318 A CB -0.335 18.692 19.000 0.045 0.000 0.818 318 A HN 0.415 nan 8.150 nan 0.000 0.443 319 A N -1.259 121.590 122.820 0.047 0.000 1.930 319 A HA 0.012 4.347 4.320 0.025 0.000 0.217 319 A C 2.016 179.446 177.584 -0.257 0.000 1.175 319 A CA 1.532 53.575 52.037 0.009 0.000 0.627 319 A CB -0.679 18.414 19.000 0.155 0.000 0.815 319 A HN 0.720 nan 8.150 nan 0.000 0.443 320 F N 1.166 120.821 119.950 -0.491 0.000 2.075 320 F HA -0.235 3.343 4.527 -1.581 0.000 0.297 320 F C 1.884 177.533 175.800 -0.251 0.000 1.113 320 F CA 0.523 58.127 58.000 -0.659 0.000 1.218 320 F CB -0.244 38.652 39.000 -0.174 0.000 0.984 320 F HN -0.000 nan 8.300 nan 0.000 0.472 321 R N 0.453 120.819 120.500 -0.223 0.000 2.148 321 R HA -0.112 3.967 4.340 -0.435 0.000 0.227 321 R C 1.487 177.676 176.300 -0.185 0.000 1.103 321 R CA 0.022 55.977 56.100 -0.243 0.000 0.983 321 R CB -0.897 29.379 30.300 -0.041 0.000 0.874 321 R HN 0.069 nan 8.270 nan 0.000 0.451 322 A N 1.239 123.982 122.820 -0.128 0.000 2.169 322 A HA 0.093 4.378 4.320 -0.058 0.000 0.212 322 A C 0.531 178.077 177.584 -0.063 0.000 1.153 322 A CA -0.436 51.559 52.037 -0.069 0.000 0.756 322 A CB 0.031 19.017 19.000 -0.023 0.000 0.813 322 A HN -0.055 nan 8.150 nan 0.000 0.471 323 D N 1.423 121.760 120.400 -0.105 0.000 2.358 323 D HA 0.067 4.726 4.640 0.032 0.000 0.258 323 D C -1.190 175.089 176.300 -0.034 0.000 1.223 323 D CA -2.430 51.557 54.000 -0.022 0.000 0.886 323 D CB 1.082 41.918 40.800 0.059 0.000 1.120 323 D HN -0.245 nan 8.370 nan 0.000 0.482 324 P HA -0.130 4.431 4.420 -0.018 -0.152 0.216 324 P C 0.981 178.281 177.300 0.000 0.000 1.150 324 P CA 0.553 63.650 63.100 -0.005 0.000 0.843 324 P CB 0.375 32.081 31.700 0.009 0.000 0.787 325 E N -0.549 119.666 120.200 0.024 0.000 2.153 325 E HA -0.138 4.231 4.350 0.030 0.000 0.194 325 E C 1.696 178.312 176.600 0.027 0.000 0.988 325 E CA 0.729 57.152 56.400 0.037 0.000 0.811 325 E CB -0.202 29.537 29.700 0.064 0.000 0.746 325 E HN 0.033 nan 8.360 nan 0.000 0.466 326 V N 1.144 121.050 119.914 -0.012 0.000 2.379 326 V HA -0.248 3.870 4.120 -0.004 0.000 0.245 326 V C 2.080 178.109 176.094 -0.108 0.000 1.044 326 V CA 1.698 63.938 62.300 -0.100 0.000 1.036 326 V CB -0.524 31.069 31.823 -0.384 0.000 0.664 326 V HN 0.204 nan 8.190 nan 0.000 0.453 327 Q N 0.174 119.915 119.800 -0.099 0.000 2.124 327 Q HA -0.184 4.108 4.340 -0.080 0.000 0.202 327 Q C 2.002 177.991 176.000 -0.019 0.000 0.977 327 Q CA 1.056 56.821 55.803 -0.064 0.000 0.850 327 Q CB 0.077 28.784 28.738 -0.052 0.000 0.901 327 Q HN 0.434 nan 8.270 nan 0.000 0.429 328 E N 0.262 120.459 120.200 -0.005 0.000 2.152 328 E HA -0.079 4.278 4.350 0.011 0.000 0.192 328 E C 1.875 178.491 176.600 0.027 0.000 0.983 328 E CA 0.973 57.381 56.400 0.013 0.000 0.818 328 E CB -0.126 29.583 29.700 0.016 0.000 0.758 328 E HN 0.343 nan 8.360 nan 0.000 0.467 329 A N 0.452 123.294 122.820 0.038 0.000 1.969 329 A HA -0.147 4.211 4.320 0.064 0.000 0.218 329 A C 1.531 179.166 177.584 0.084 0.000 1.169 329 A CA 1.011 53.090 52.037 0.069 0.000 0.635 329 A CB -0.301 18.760 19.000 0.103 0.000 0.810 329 A HN -0.211 nan 8.150 nan 0.000 0.445 330 L N -0.450 120.811 121.223 0.064 0.000 2.093 330 L HA -0.259 4.157 4.340 0.126 0.000 0.208 330 L C 2.193 179.104 176.870 0.069 0.000 1.085 330 L CA 0.279 55.166 54.840 0.080 0.000 0.755 330 L CB -0.461 41.625 42.059 0.044 0.000 0.904 330 L HN 0.027 nan 8.230 nan 0.000 0.435 331 R N 0.268 120.794 120.500 0.044 0.000 2.092 331 R HA -0.124 4.239 4.340 0.038 0.000 0.231 331 R C 3.011 179.332 176.300 0.035 0.000 1.119 331 R CA 0.325 56.447 56.100 0.036 0.000 0.970 331 R CB -0.152 30.162 30.300 0.023 0.000 0.864 331 R HN 0.199 nan 8.270 nan 0.000 0.440 332 A N 0.674 123.515 122.820 0.035 0.000 1.972 332 A HA -0.053 4.274 4.320 0.011 0.000 0.219 332 A C 1.905 179.495 177.584 0.010 0.000 1.169 332 A CA 1.041 53.090 52.037 0.020 0.000 0.635 332 A CB -0.235 18.779 19.000 0.022 0.000 0.810 332 A HN 0.198 nan 8.150 nan 0.000 0.446 333 S N -0.451 115.278 115.700 0.048 0.000 2.575 333 S HA 0.091 4.518 4.470 -0.072 0.000 0.215 333 S C 0.419 175.071 174.600 0.087 0.000 0.966 333 S CA -0.404 57.829 58.200 0.055 0.000 0.911 333 S CB 0.014 63.357 63.200 0.237 0.000 0.780 333 S HN -0.086 nan 8.310 nan 0.000 0.514 334 R N -0.145 120.394 120.500 0.064 0.000 3.651 334 R HA -0.166 4.202 4.340 0.046 0.000 0.292 334 R C 1.190 177.538 176.300 0.080 0.000 1.161 334 R CA -0.046 56.090 56.100 0.060 0.000 0.787 334 R CB -2.126 28.199 30.300 0.042 0.000 1.249 334 R HN 0.151 nan 8.270 nan 0.000 0.476 335 L N 1.355 122.634 121.223 0.094 0.000 2.191 335 L HA -0.184 4.205 4.340 0.082 0.000 0.212 335 L C 1.525 178.426 176.870 0.051 0.000 1.103 335 L CA 1.171 56.058 54.840 0.078 0.000 0.769 335 L CB -1.158 40.949 42.059 0.081 0.000 0.908 335 L HN 0.184 nan 8.230 nan 0.000 0.438 336 D N -0.361 120.065 120.400 0.045 0.000 2.144 336 D HA -0.238 4.420 4.640 0.031 0.000 0.200 336 D C 1.595 177.913 176.300 0.030 0.000 0.978 336 D CA 1.015 55.035 54.000 0.033 0.000 0.833 336 D CB -0.230 40.587 40.800 0.028 0.000 0.961 336 D HN 0.398 nan 8.370 nan 0.000 0.470 337 E N -0.405 119.815 120.200 0.033 0.000 2.208 337 E HA -0.079 4.286 4.350 0.025 0.000 0.193 337 E C 1.762 178.378 176.600 0.026 0.000 0.988 337 E CA -0.298 56.120 56.400 0.029 0.000 0.828 337 E CB 0.175 29.894 29.700 0.031 0.000 0.763 337 E HN -0.104 nan 8.360 nan 0.000 0.478 338 L N 1.593 122.834 121.223 0.031 0.000 2.131 338 L HA -0.121 4.229 4.340 0.017 0.000 0.210 338 L C 1.284 178.163 176.870 0.015 0.000 1.092 338 L CA 0.248 55.100 54.840 0.021 0.000 0.759 338 L CB 0.108 42.180 42.059 0.021 0.000 0.903 338 L HN -0.205 nan 8.230 nan 0.000 0.435 339 A N 0.156 122.989 122.820 0.021 0.000 2.206 339 A HA 0.074 4.409 4.320 0.024 0.000 0.211 339 A C 1.075 178.674 177.584 0.024 0.000 1.158 339 A CA -0.113 51.938 52.037 0.024 0.000 0.761 339 A CB -0.618 18.398 19.000 0.027 0.000 0.801 339 A HN 0.085 nan 8.150 nan 0.000 0.473 340 R N 0.888 121.400 120.500 0.020 0.000 2.349 340 R HA 0.194 4.546 4.340 0.019 0.000 0.299 340 R C -2.738 173.572 176.300 0.016 0.000 1.027 340 R CA -2.148 53.963 56.100 0.018 0.000 0.958 340 R CB -0.059 30.251 30.300 0.017 0.000 1.047 340 R HN -0.225 nan 8.270 nan 0.000 0.468 341 P HA 0.085 4.516 4.420 0.017 0.000 0.266 341 P C 0.305 177.608 177.300 0.006 0.000 1.195 341 P CA -0.026 63.082 63.100 0.013 0.000 0.768 341 P CB 0.809 32.517 31.700 0.013 0.000 0.838 342 T N 3.294 117.849 114.554 0.001 0.000 2.857 342 T HA -0.086 4.258 4.350 -0.011 0.000 0.266 342 T C 0.555 175.248 174.700 -0.012 0.000 1.048 342 T CA 0.849 62.943 62.100 -0.009 0.000 1.139 342 T CB 0.373 69.232 68.868 -0.016 0.000 0.874 342 T HN 0.025 nan 8.240 nan 0.000 0.455 343 A N 1.544 124.360 122.820 -0.007 0.000 3.422 343 A HA 0.400 4.715 4.320 -0.009 0.000 0.271 343 A C -0.129 177.453 177.584 -0.003 0.000 1.104 343 A CA -0.133 51.899 52.037 -0.008 0.000 0.899 343 A CB 0.158 19.149 19.000 -0.015 0.000 1.309 343 A HN -0.314 nan 8.150 nan 0.000 0.580 344 A N 0.620 123.441 122.820 0.001 0.000 2.121 344 A HA -0.099 4.224 4.320 0.004 0.000 0.218 344 A C 0.780 178.365 177.584 0.001 0.000 1.154 344 A CA 1.059 53.098 52.037 0.003 0.000 0.679 344 A CB -0.418 18.585 19.000 0.006 0.000 0.795 344 A HN 0.413 nan 8.150 nan 0.000 0.458 345 D N -0.984 119.416 120.400 -0.000 0.000 2.312 345 D HA 0.269 4.909 4.640 0.001 0.000 0.211 345 D C 1.029 177.328 176.300 -0.002 0.000 0.964 345 D CA 1.009 55.008 54.000 -0.000 0.000 0.877 345 D CB -0.649 40.151 40.800 0.000 0.000 0.924 345 D HN 0.980 nan 8.370 nan 0.000 0.515 346 G N -0.217 108.580 108.800 -0.004 0.000 2.663 346 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.686 346 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.686 346 G C -0.227 174.667 174.900 -0.010 0.000 1.288 346 G CA -1.003 44.093 45.100 -0.006 0.000 0.836 346 G HN -0.376 nan 8.290 nan 0.000 0.584 347 L N -0.022 121.194 121.223 -0.012 0.000 1.970 347 L HA -0.156 4.171 4.340 -0.020 0.000 0.212 347 L C 1.680 178.540 176.870 -0.018 0.000 1.071 347 L CA 1.245 56.075 54.840 -0.017 0.000 0.751 347 L CB -0.010 42.039 42.059 -0.017 0.000 0.889 347 L HN -0.002 nan 8.230 nan 0.000 0.432 348 Q N -0.261 119.531 119.800 -0.013 0.000 2.112 348 Q HA -0.190 4.141 4.340 -0.015 0.000 0.206 348 Q C 2.142 178.136 176.000 -0.009 0.000 0.987 348 Q CA 2.388 58.184 55.803 -0.012 0.000 0.858 348 Q CB -0.646 28.087 28.738 -0.008 0.000 0.905 348 Q HN 0.646 nan 8.270 nan 0.000 0.420 349 A N -0.450 122.366 122.820 -0.007 0.000 1.908 349 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 349 A C 1.724 179.305 177.584 -0.005 0.000 1.181 349 A CA 0.615 52.651 52.037 -0.003 0.000 0.627 349 A CB -0.418 18.581 19.000 -0.002 0.000 0.818 349 A HN 0.343 nan 8.150 nan 0.000 0.445 350 L N 0.022 121.238 121.223 -0.011 0.000 2.012 350 L HA -0.228 4.104 4.340 -0.013 0.000 0.210 350 L C 1.747 178.605 176.870 -0.019 0.000 1.073 350 L CA 1.290 56.119 54.840 -0.017 0.000 0.748 350 L CB -0.660 41.382 42.059 -0.027 0.000 0.891 350 L HN 0.237 nan 8.230 nan 0.000 0.431 351 L N -1.611 119.597 121.223 -0.025 0.000 2.131 351 L HA -0.199 4.111 4.340 -0.049 0.000 0.210 351 L C 0.744 177.608 176.870 -0.010 0.000 1.092 351 L CA 0.531 55.352 54.840 -0.031 0.000 0.759 351 L CB -0.585 41.453 42.059 -0.035 0.000 0.903 351 L HN -0.329 nan 8.230 nan 0.000 0.435 352 D N -0.832 119.568 120.400 -0.001 0.000 2.349 352 D HA 0.069 4.717 4.640 0.013 0.000 0.215 352 D C 0.552 176.866 176.300 0.023 0.000 1.016 352 D CA -0.050 53.956 54.000 0.011 0.000 0.870 352 D CB 0.216 41.020 40.800 0.008 0.000 0.917 352 D HN -0.055 nan 8.370 nan 0.000 0.524 353 D N 1.610 122.024 120.400 0.023 0.000 2.359 353 D HA 0.073 4.732 4.640 0.032 0.000 0.250 353 D C 0.978 177.314 176.300 0.061 0.000 1.264 353 D CA -0.297 53.723 54.000 0.034 0.000 0.911 353 D CB 0.519 41.331 40.800 0.021 0.000 1.056 353 D HN -0.429 nan 8.370 nan 0.000 0.499 354 R N 2.464 123.004 120.500 0.067 0.000 2.189 354 R HA -0.079 4.333 4.340 0.120 0.000 0.223 354 R C 1.909 178.274 176.300 0.108 0.000 1.092 354 R CA 0.245 56.400 56.100 0.092 0.000 0.989 354 R CB 0.085 30.428 30.300 0.072 0.000 0.876 354 R HN 0.232 nan 8.270 nan 0.000 0.457 355 S N 0.067 115.823 115.700 0.094 0.000 2.515 355 S HA -0.071 4.484 4.470 0.142 0.000 0.231 355 S C 1.852 176.535 174.600 0.139 0.000 0.987 355 S CA 0.276 58.550 58.200 0.124 0.000 0.936 355 S CB 0.173 63.433 63.200 0.100 0.000 0.766 355 S HN 0.186 nan 8.310 nan 0.000 0.528 356 A N -0.319 122.550 122.820 0.082 0.000 2.238 356 A HA 0.367 4.595 4.320 -0.154 0.000 0.210 356 A C 1.166 178.813 177.584 0.104 0.000 1.179 356 A CA 0.022 52.054 52.037 -0.008 0.000 0.827 356 A CB -0.151 18.839 19.000 -0.016 0.000 0.856 356 A HN 0.309 nan 8.150 nan 0.000 0.488 357 F N -1.577 118.388 119.950 0.026 0.000 1.788 357 F HA 0.184 4.753 4.527 0.070 0.000 0.235 357 F C 1.393 177.257 175.800 0.108 0.000 1.248 357 F CA 0.576 58.612 58.000 0.060 0.000 1.301 357 F CB -0.325 38.684 39.000 0.014 0.000 1.951 357 F HN 0.052 nan 8.300 nan 0.000 0.199 358 E N 1.132 121.422 120.200 0.150 0.000 2.085 358 E HA -0.214 4.082 4.350 -0.090 0.000 0.194 358 E C 0.475 177.065 176.600 -0.017 0.000 0.994 358 E CA 1.354 57.771 56.400 0.029 0.000 0.801 358 E CB 0.072 29.847 29.700 0.124 0.000 0.743 358 E HN 0.138 nan 8.360 nan 0.000 0.453 359 E N -0.491 119.737 120.200 0.047 0.000 2.558 359 E HA 0.174 4.522 4.350 -0.005 0.000 0.205 359 E C -0.059 176.585 176.600 0.074 0.000 1.006 359 E CA -0.504 55.918 56.400 0.036 0.000 0.961 359 E CB 0.329 30.055 29.700 0.044 0.000 1.044 359 E HN -0.005 nan 8.360 nan 0.000 0.465 360 F N 3.402 123.309 119.950 -0.071 0.000 2.467 360 F HA -0.032 4.478 4.527 -0.029 0.000 0.362 360 F C -0.165 175.591 175.800 -0.074 0.000 1.090 360 F CA -0.753 57.213 58.000 -0.056 0.000 1.202 360 F CB 0.650 39.624 39.000 -0.042 0.000 1.113 360 F HN -0.601 nan 8.300 nan 0.000 0.541 361 D N 7.508 127.515 120.400 -0.654 0.000 2.453 361 D HA 0.142 4.569 4.640 -0.355 0.000 0.223 361 D C 0.808 176.606 176.300 -0.837 0.000 1.183 361 D CA -0.273 53.395 54.000 -0.552 0.000 0.933 361 D CB -0.115 40.479 40.800 -0.343 0.000 1.038 361 D HN 0.053 nan 8.370 nan 0.000 0.513 362 V N 3.586 123.132 119.914 -0.613 0.000 2.490 362 V HA -0.224 3.562 4.120 -0.558 0.000 0.250 362 V C 1.065 177.019 176.094 -0.234 0.000 1.061 362 V CA 1.134 63.199 62.300 -0.391 0.000 1.064 362 V CB 0.450 32.217 31.823 -0.094 0.000 0.670 362 V HN 0.354 nan 8.190 nan 0.000 0.461 363 D N 0.430 120.709 120.400 -0.201 0.000 2.149 363 D HA -0.096 4.487 4.640 -0.094 0.000 0.201 363 D C 2.085 178.307 176.300 -0.131 0.000 0.972 363 D CA 1.299 55.221 54.000 -0.130 0.000 0.835 363 D CB 0.144 40.882 40.800 -0.103 0.000 0.966 363 D HN 0.379 nan 8.370 nan 0.000 0.476 364 A N 1.278 123.992 122.820 -0.177 0.000 1.897 364 A HA 0.043 4.301 4.320 -0.102 0.000 0.215 364 A C 2.327 179.835 177.584 -0.126 0.000 1.181 364 A CA 1.775 53.726 52.037 -0.142 0.000 0.620 364 A CB -0.499 18.408 19.000 -0.155 0.000 0.821 364 A HN 0.219 nan 8.150 nan 0.000 0.443 365 A N -0.032 122.680 122.820 -0.179 0.000 1.898 365 A HA 0.193 4.491 4.320 -0.036 0.000 0.216 365 A C 2.470 180.039 177.584 -0.024 0.000 1.181 365 A CA 1.924 53.918 52.037 -0.071 0.000 0.620 365 A CB -0.971 18.025 19.000 -0.007 0.000 0.819 365 A HN 1.039 nan 8.150 nan 0.000 0.442 366 A N 0.177 122.973 122.820 -0.040 0.000 1.972 366 A HA -0.244 4.079 4.320 0.006 0.000 0.219 366 A C 1.572 179.139 177.584 -0.028 0.000 1.169 366 A CA 0.245 52.271 52.037 -0.018 0.000 0.635 366 A CB -0.157 18.831 19.000 -0.020 0.000 0.810 366 A HN 0.056 nan 8.150 nan 0.000 0.446 367 A N -0.034 122.760 122.820 -0.043 0.000 2.167 367 A HA 0.074 4.373 4.320 -0.034 0.000 0.214 367 A C 0.626 178.185 177.584 -0.041 0.000 1.151 367 A CA -0.111 51.902 52.037 -0.040 0.000 0.735 367 A CB -0.127 18.846 19.000 -0.045 0.000 0.802 367 A HN -0.006 nan 8.150 nan 0.000 0.467 368 R N 1.251 121.726 120.500 -0.042 0.000 2.401 368 R HA -0.007 4.305 4.340 -0.047 0.000 0.299 368 R C 0.323 176.580 176.300 -0.071 0.000 1.064 368 R CA -0.602 55.469 56.100 -0.049 0.000 1.000 368 R CB 0.731 31.007 30.300 -0.041 0.000 0.973 368 R HN -0.206 nan 8.270 nan 0.000 0.438 369 G N 2.093 110.844 108.800 -0.081 0.000 2.467 369 G HA2 0.113 4.007 3.960 -0.110 0.000 0.257 369 G HA3 0.113 4.016 3.960 -0.096 0.000 0.257 369 G C 0.729 175.509 174.900 -0.200 0.000 1.227 369 G CA -0.821 44.209 45.100 -0.116 0.000 0.835 369 G HN 0.071 nan 8.290 nan 0.000 0.556 370 M N 2.526 121.917 119.600 -0.348 0.000 2.558 370 M HA 0.048 4.218 4.480 -0.517 0.000 0.255 370 M C 1.865 177.796 176.300 -0.615 0.000 1.113 370 M CA -1.377 53.502 55.300 -0.702 0.000 1.097 370 M CB -1.124 30.580 32.600 -1.494 0.000 1.426 370 M HN 0.149 nan 8.290 nan 0.000 0.488 371 A N 0.020 122.658 122.820 -0.304 0.000 2.832 371 A HA -0.230 4.061 4.320 -0.048 0.000 0.280 371 A C 0.570 178.170 177.584 0.028 0.000 1.464 371 A CA 0.535 52.511 52.037 -0.102 0.000 0.804 371 A CB -1.712 17.257 19.000 -0.052 0.000 1.020 371 A HN 0.086 nan 8.150 nan 0.000 0.563 372 F N 0.521 120.497 119.950 0.044 0.000 2.259 372 F HA -0.072 4.494 4.527 0.064 0.000 0.298 372 F C 1.980 177.819 175.800 0.065 0.000 1.088 372 F CA -0.435 57.596 58.000 0.052 0.000 1.358 372 F CB -0.347 38.673 39.000 0.033 0.000 1.040 372 F HN 0.271 nan 8.300 nan 0.000 0.505 373 E N 0.152 120.487 120.200 0.225 0.000 2.072 373 E HA -0.191 4.253 4.350 0.157 0.000 0.191 373 E C 2.334 179.017 176.600 0.138 0.000 0.985 373 E CA 0.786 57.278 56.400 0.153 0.000 0.801 373 E CB -0.404 29.358 29.700 0.104 0.000 0.750 373 E HN 0.351 nan 8.360 nan 0.000 0.452 374 R N 0.785 121.361 120.500 0.126 0.000 2.081 374 R HA -0.133 4.267 4.340 0.100 0.000 0.235 374 R C 2.426 178.826 176.300 0.167 0.000 1.131 374 R CA 1.001 57.172 56.100 0.118 0.000 0.960 374 R CB -0.435 29.920 30.300 0.091 0.000 0.856 374 R HN 0.115 nan 8.270 nan 0.000 0.436 375 L N 1.152 122.502 121.223 0.212 0.000 2.012 375 L HA -0.163 4.350 4.340 0.288 0.000 0.210 375 L C 1.662 178.726 176.870 0.323 0.000 1.073 375 L CA 2.374 57.387 54.840 0.287 0.000 0.748 375 L CB -0.767 41.483 42.059 0.319 0.000 0.891 375 L HN 0.281 nan 8.230 nan 0.000 0.431 376 D N -1.648 118.906 120.400 0.255 0.000 2.178 376 D HA -0.233 4.586 4.640 0.299 0.000 0.202 376 D C 2.140 178.533 176.300 0.156 0.000 0.974 376 D CA 0.830 54.965 54.000 0.226 0.000 0.841 376 D CB 0.048 40.950 40.800 0.169 0.000 0.953 376 D HN 0.399 nan 8.370 nan 0.000 0.478 377 Q N -1.057 118.823 119.800 0.132 0.000 2.230 377 Q HA -0.071 4.296 4.340 0.046 0.000 0.202 377 Q C 1.585 177.641 176.000 0.094 0.000 0.963 377 Q CA 0.930 56.781 55.803 0.080 0.000 0.866 377 Q CB -0.063 28.714 28.738 0.065 0.000 0.931 377 Q HN 0.285 nan 8.270 nan 0.000 0.452 378 L N -1.538 119.794 121.223 0.182 0.000 2.093 378 L HA -0.081 4.361 4.340 0.170 0.000 0.208 378 L C 1.593 178.662 176.870 0.332 0.000 1.085 378 L CA 0.072 55.072 54.840 0.266 0.000 0.755 378 L CB -0.343 41.935 42.059 0.365 0.000 0.904 378 L HN -0.284 nan 8.230 nan 0.000 0.435 379 A N -0.141 122.815 122.820 0.228 0.000 1.898 379 A HA -0.183 3.901 4.320 -0.393 0.000 0.216 379 A C 2.080 179.436 177.584 -0.379 0.000 1.181 379 A CA 0.931 52.817 52.037 -0.251 0.000 0.620 379 A CB -0.375 18.412 19.000 -0.355 0.000 0.819 379 A HN 0.053 nan 8.150 nan 0.000 0.442 380 M N 1.119 120.593 119.600 -0.210 0.000 2.086 380 M HA -0.315 3.941 4.480 -0.374 0.000 0.261 380 M C 0.830 177.013 176.300 -0.194 0.000 1.067 380 M CA 0.811 55.969 55.300 -0.237 0.000 1.116 380 M CB -0.461 32.070 32.600 -0.116 0.000 1.348 380 M HN -0.082 nan 8.290 nan 0.000 0.407 381 D N -0.862 119.475 120.400 -0.106 0.000 2.123 381 D HA -0.208 4.363 4.640 -0.114 0.000 0.196 381 D C 2.077 178.280 176.300 -0.160 0.000 0.992 381 D CA 1.345 55.273 54.000 -0.120 0.000 0.833 381 D CB -0.589 40.145 40.800 -0.109 0.000 0.954 381 D HN 0.518 nan 8.370 nan 0.000 0.455 382 H N -0.073 118.952 119.070 -0.075 0.000 2.357 382 H HA -0.097 4.469 4.556 0.016 0.000 0.301 382 H C 2.478 177.713 175.328 -0.156 0.000 1.082 382 H CA 0.113 56.137 56.048 -0.039 0.000 1.342 382 H CB 0.308 30.135 29.762 0.107 0.000 1.389 382 H HN -0.052 nan 8.280 nan 0.000 0.511 383 L N 1.121 122.169 121.223 -0.291 0.000 2.012 383 L HA -0.156 3.981 4.340 -0.337 0.000 0.210 383 L C 1.617 178.358 176.870 -0.215 0.000 1.073 383 L CA 1.292 55.878 54.840 -0.423 0.000 0.748 383 L CB -0.215 41.366 42.059 -0.796 0.000 0.891 383 L HN -0.157 nan 8.230 nan 0.000 0.431 384 L N -0.008 121.102 121.223 -0.188 0.000 2.610 384 L HA 0.081 4.346 4.340 -0.124 0.000 0.232 384 L C 1.199 178.021 176.870 -0.080 0.000 1.149 384 L CA -0.336 54.428 54.840 -0.126 0.000 0.872 384 L CB -0.477 41.510 42.059 -0.119 0.000 0.992 384 L HN 0.083 nan 8.230 nan 0.000 0.447 385 G N 0.768 109.528 108.800 -0.066 0.000 2.246 385 G HA2 -0.276 3.675 3.960 -0.015 0.000 0.273 385 G HA3 -0.276 3.679 3.960 -0.010 0.000 0.273 385 G C 0.439 175.306 174.900 -0.055 0.000 1.055 385 G CA 0.270 45.350 45.100 -0.034 0.000 0.851 385 G HN 0.495 nan 8.290 nan 0.000 0.500 386 A N -0.059 122.708 122.820 -0.089 0.000 2.827 386 A HA 0.590 4.875 4.320 -0.059 0.000 0.300 386 A C 0.999 178.520 177.584 -0.106 0.000 1.237 386 A CA -0.323 51.666 52.037 -0.081 0.000 0.964 386 A CB 0.220 19.176 19.000 -0.072 0.000 1.143 386 A HN 0.247 nan 8.150 nan 0.000 0.554 387 R N 0.740 121.154 120.500 -0.144 0.000 2.210 387 R HA 0.179 4.421 4.340 -0.163 0.000 0.338 387 R C 0.355 176.604 176.300 -0.084 0.000 1.062 387 R CA -0.427 55.570 56.100 -0.171 0.000 0.902 387 R CB 0.274 30.369 30.300 -0.343 0.000 1.050 387 R HN 0.156 nan 8.270 nan 0.000 0.461 388 G N 0.000 108.765 108.800 -0.058 0.000 5.446 388 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 388 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 388 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 388 G HN 0.000 nan 8.290 nan 0.000 0.925