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 2c98_1_A DATA FIRST_RESID 8 DATA SEQUENCE LLGEANSFLE VLEQVSHLAP LDKPVLIIGE RGTGKELIAS RLHYLSSRWQ DATA SEQUENCE GPFISLNCAA LNENLLDSEL FGHEAXXXXX XQKRHPGRFE RADGGTLFLD DATA SEQUENCE ELATAPMMVQ EKLLRVIEYG ELERVGGSQP LQVNVRLVCA TNADLPAMVN DATA SEQUENCE EGTFRADLLD RLAFDVVQLP PLRERESDIM LMAEYFAIQM CREIKLPLFP DATA SEQUENCE GFTERARETL LNYRWPGNIR ELKNVVERSV YRHGTSDYPL DDIIIDPFKR DATA SEQUENCE R 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.815 176.870 -0.092 0.000 1.165 8 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 8 L CB 0.000 42.137 42.059 0.130 0.000 0.961 9 L N 1.429 122.517 121.223 -0.225 0.000 2.343 9 L HA 0.965 5.303 4.340 -0.003 0.000 0.275 9 L C 0.521 177.186 176.870 -0.342 0.000 1.056 9 L CA -0.371 54.290 54.840 -0.299 0.000 0.804 9 L CB 1.573 43.364 42.059 -0.448 0.000 1.203 9 L HN 0.820 nan 8.230 nan 0.000 0.440 10 G N 1.748 110.417 108.800 -0.219 0.000 2.326 10 G HA2 0.040 3.998 3.960 -0.003 0.000 0.478 10 G HA3 0.040 3.998 3.960 -0.003 0.000 0.478 10 G C -0.574 174.348 174.900 0.037 0.000 1.551 10 G CA -0.649 44.320 45.100 -0.218 0.000 0.946 10 G HN 0.689 nan 8.290 nan 0.000 0.671 11 E N -0.139 120.079 120.200 0.029 0.000 2.606 11 E HA 0.383 4.731 4.350 -0.003 0.000 0.224 11 E C 1.236 177.882 176.600 0.078 0.000 0.930 11 E CA 0.201 56.638 56.400 0.061 0.000 1.125 11 E CB 1.352 31.061 29.700 0.015 0.000 1.123 11 E HN 0.964 nan 8.360 nan 0.000 0.522 12 A N 1.406 124.277 122.820 0.085 0.000 2.511 12 A HA 0.015 4.333 4.320 -0.003 0.000 0.242 12 A C 0.660 178.308 177.584 0.107 0.000 1.069 12 A CA 0.105 52.189 52.037 0.079 0.000 0.763 12 A CB -0.059 18.980 19.000 0.066 0.000 1.001 12 A HN 0.253 nan 8.150 nan 0.000 0.498 13 N N 1.196 119.933 118.700 0.063 0.000 2.094 13 N HA -0.249 4.489 4.740 -0.003 0.000 0.191 13 N C 2.122 177.663 175.510 0.051 0.000 1.023 13 N CA 1.703 54.780 53.050 0.046 0.000 0.857 13 N CB -0.136 38.367 38.487 0.028 0.000 1.013 13 N HN 0.860 nan 8.380 nan 0.000 0.426 14 S N 0.695 116.435 115.700 0.068 0.000 2.370 14 S HA -0.211 4.257 4.470 -0.003 0.000 0.226 14 S C 1.835 176.495 174.600 0.101 0.000 1.033 14 S CA 0.912 59.155 58.200 0.071 0.000 1.011 14 S CB -0.753 62.492 63.200 0.074 0.000 0.852 14 S HN 0.386 nan 8.310 nan 0.000 0.457 15 F N 2.548 122.489 119.950 -0.015 0.000 2.163 15 F HA 0.234 4.759 4.527 -0.004 0.000 0.297 15 F C 1.968 177.754 175.800 -0.022 0.000 1.094 15 F CA 0.704 58.691 58.000 -0.021 0.000 1.290 15 F CB -0.443 38.538 39.000 -0.031 0.000 1.017 15 F HN 0.115 nan 8.300 nan 0.000 0.483 16 L N -0.024 121.160 121.223 -0.065 0.000 2.079 16 L HA -0.215 4.123 4.340 -0.003 0.000 0.210 16 L C 2.290 179.057 176.870 -0.172 0.000 1.081 16 L CA 1.659 56.401 54.840 -0.163 0.000 0.752 16 L CB -0.813 41.226 42.059 -0.033 0.000 0.896 16 L HN 0.199 nan 8.230 nan 0.000 0.433 17 E N -0.378 119.762 120.200 -0.099 0.000 2.106 17 E HA -0.164 4.184 4.350 -0.003 0.000 0.192 17 E C 2.305 178.846 176.600 -0.098 0.000 0.984 17 E CA 0.966 57.325 56.400 -0.069 0.000 0.806 17 E CB 0.026 29.710 29.700 -0.026 0.000 0.750 17 E HN 0.250 nan 8.360 nan 0.000 0.458 18 V N 1.508 121.331 119.914 -0.151 0.000 2.295 18 V HA -0.267 3.851 4.120 -0.003 0.000 0.246 18 V C 2.266 178.223 176.094 -0.227 0.000 1.049 18 V CA 1.491 63.692 62.300 -0.165 0.000 1.024 18 V CB -0.405 31.316 31.823 -0.169 0.000 0.648 18 V HN 0.299 nan 8.190 nan 0.000 0.447 19 L N -0.218 120.778 121.223 -0.379 0.000 2.083 19 L HA -0.205 4.133 4.340 -0.003 0.000 0.209 19 L C 2.606 179.354 176.870 -0.204 0.000 1.083 19 L CA 1.904 56.546 54.840 -0.330 0.000 0.752 19 L CB -0.611 41.197 42.059 -0.418 0.000 0.899 19 L HN 0.390 nan 8.230 nan 0.000 0.433 20 E N 0.431 120.537 120.200 -0.157 0.000 2.072 20 E HA -0.272 4.076 4.350 -0.003 0.000 0.191 20 E C 2.182 178.761 176.600 -0.035 0.000 0.985 20 E CA 1.371 57.711 56.400 -0.100 0.000 0.801 20 E CB -0.107 29.578 29.700 -0.025 0.000 0.750 20 E HN 0.364 nan 8.360 nan 0.000 0.452 21 Q N -0.136 119.669 119.800 0.008 0.000 2.061 21 Q HA -0.161 4.177 4.340 -0.003 0.000 0.204 21 Q C 2.131 178.149 176.000 0.031 0.000 0.984 21 Q CA 2.036 57.878 55.803 0.064 0.000 0.846 21 Q CB -0.051 28.704 28.738 0.028 0.000 0.902 21 Q HN 0.293 nan 8.270 nan 0.000 0.421 22 V N 1.238 121.128 119.914 -0.040 0.000 2.407 22 V HA -0.264 3.854 4.120 -0.003 0.000 0.248 22 V C 2.537 178.586 176.094 -0.074 0.000 1.055 22 V CA 1.881 64.154 62.300 -0.044 0.000 1.049 22 V CB -0.771 31.006 31.823 -0.076 0.000 0.662 22 V HN 0.584 nan 8.190 nan 0.000 0.455 23 S N -0.619 114.981 115.700 -0.167 0.000 2.399 23 S HA -0.248 4.220 4.470 -0.003 0.000 0.231 23 S C 1.873 176.304 174.600 -0.281 0.000 1.022 23 S CA 1.489 59.532 58.200 -0.261 0.000 0.983 23 S CB -0.540 62.433 63.200 -0.378 0.000 0.803 23 S HN 0.729 nan 8.310 nan 0.000 0.480 24 H N 0.941 120.006 119.070 -0.008 0.000 2.431 24 H HA 0.306 4.859 4.556 -0.003 0.000 0.295 24 H C 2.115 177.464 175.328 0.036 0.000 1.038 24 H CA 1.055 57.111 56.048 0.012 0.000 1.360 24 H CB -0.231 29.540 29.762 0.015 0.000 1.433 24 H HN 0.374 nan 8.280 nan 0.000 0.536 25 L N 0.303 121.615 121.223 0.148 0.000 2.156 25 L HA -0.025 4.313 4.340 -0.003 0.000 0.208 25 L C 2.816 179.735 176.870 0.082 0.000 1.095 25 L CA 0.700 55.622 54.840 0.136 0.000 0.770 25 L CB -0.378 41.762 42.059 0.135 0.000 0.914 25 L HN 0.170 nan 8.230 nan 0.000 0.439 26 A N 0.915 123.760 122.820 0.042 0.000 1.908 26 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 26 A C -0.230 177.367 177.584 0.022 0.000 1.181 26 A CA 1.682 53.733 52.037 0.023 0.000 0.627 26 A CB -1.788 17.207 19.000 -0.010 0.000 0.818 26 A HN 0.286 nan 8.150 nan 0.000 0.445 27 P HA 0.041 nan 4.420 nan 0.000 0.230 27 P C 0.063 177.373 177.300 0.016 0.000 1.158 27 P CA 0.558 63.671 63.100 0.022 0.000 0.769 27 P CB -0.116 31.600 31.700 0.026 0.000 0.807 28 L N -0.341 120.889 121.223 0.011 0.000 2.418 28 L HA 0.171 4.509 4.340 -0.003 0.000 0.265 28 L C 1.220 178.062 176.870 -0.048 0.000 1.143 28 L CA -0.149 54.670 54.840 -0.036 0.000 0.809 28 L CB 0.282 42.292 42.059 -0.081 0.000 1.124 28 L HN -0.292 nan 8.230 nan 0.000 0.456 29 D N 0.370 120.724 120.400 -0.077 0.000 2.325 29 D HA 0.037 4.675 4.640 -0.003 0.000 0.225 29 D C 0.215 176.459 176.300 -0.094 0.000 1.096 29 D CA 0.385 54.352 54.000 -0.054 0.000 0.844 29 D CB 0.269 41.050 40.800 -0.032 0.000 0.925 29 D HN 0.236 nan 8.370 nan 0.000 0.513 30 K N 1.497 121.775 120.400 -0.203 0.000 2.154 30 K HA 0.298 4.616 4.320 -0.003 0.000 0.264 30 K C -2.349 174.207 176.600 -0.074 0.000 1.008 30 K CA -1.876 54.234 56.287 -0.295 0.000 0.937 30 K CB 0.467 32.396 32.500 -0.951 0.000 1.002 30 K HN -0.027 nan 8.250 nan 0.000 0.469 31 P HA 0.118 nan 4.420 nan 0.000 0.271 31 P C -0.540 176.874 177.300 0.191 0.000 1.218 31 P CA -0.294 62.878 63.100 0.120 0.000 0.780 31 P CB 0.641 32.423 31.700 0.138 0.000 0.901 32 V N 3.659 123.680 119.914 0.177 0.000 2.656 32 V HA 0.341 4.459 4.120 -0.003 0.000 0.307 32 V C -0.129 176.061 176.094 0.161 0.000 1.051 32 V CA -0.785 61.626 62.300 0.185 0.000 0.893 32 V CB 1.940 33.861 31.823 0.163 0.000 0.999 32 V HN 0.381 nan 8.190 nan 0.000 0.426 33 L N 6.198 127.501 121.223 0.134 0.000 2.313 33 L HA 0.665 5.003 4.340 -0.003 0.000 0.283 33 L C -0.657 176.271 176.870 0.097 0.000 1.013 33 L CA 0.158 55.063 54.840 0.109 0.000 0.816 33 L CB 1.171 43.274 42.059 0.073 0.000 1.236 33 L HN 0.545 nan 8.230 nan 0.000 0.419 34 I N 6.288 126.928 120.570 0.117 0.000 2.339 34 I HA 0.367 4.535 4.170 -0.003 0.000 0.290 34 I C -0.606 175.561 176.117 0.084 0.000 0.994 34 I CA -0.540 60.824 61.300 0.106 0.000 1.191 34 I CB 1.377 39.462 38.000 0.143 0.000 1.343 34 I HN 0.379 nan 8.210 nan 0.000 0.458 35 I N 5.429 126.033 120.570 0.056 0.000 2.339 35 I HA 0.701 4.869 4.170 -0.003 0.000 0.290 35 I C 0.517 176.662 176.117 0.048 0.000 0.994 35 I CA -0.124 61.199 61.300 0.038 0.000 1.191 35 I CB 0.788 38.797 38.000 0.015 0.000 1.343 35 I HN 0.749 nan 8.210 nan 0.000 0.458 36 G N 5.249 114.080 108.800 0.052 0.000 2.489 36 G HA2 0.319 4.277 3.960 -0.003 0.000 0.291 36 G HA3 0.319 4.277 3.960 -0.003 0.000 0.291 36 G C -1.168 173.765 174.900 0.054 0.000 1.487 36 G CA -0.718 44.415 45.100 0.055 0.000 0.795 36 G HN 0.472 nan 8.290 nan 0.000 0.513 37 E N -0.032 120.197 120.200 0.049 0.000 2.391 37 E HA 0.263 4.611 4.350 -0.003 0.000 0.255 37 E C 0.793 177.428 176.600 0.059 0.000 1.187 37 E CA -0.503 55.925 56.400 0.047 0.000 0.941 37 E CB 0.764 30.489 29.700 0.041 0.000 1.010 37 E HN 0.623 nan 8.360 nan 0.000 0.458 38 R N -0.063 120.471 120.500 0.057 0.000 2.623 38 R HA 0.166 4.504 4.340 -0.003 0.000 0.271 38 R C 0.661 177.000 176.300 0.066 0.000 1.043 38 R CA 0.463 56.602 56.100 0.066 0.000 1.083 38 R CB -0.057 30.279 30.300 0.060 0.000 0.974 38 R HN 0.739 nan 8.270 nan 0.000 0.436 39 G N 1.694 110.535 108.800 0.067 0.000 2.148 39 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.254 39 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.254 39 G C 0.603 175.527 174.900 0.041 0.000 0.981 39 G CA 0.656 45.788 45.100 0.053 0.000 0.670 39 G HN 0.882 nan 8.290 nan 0.000 0.528 40 T N -2.607 111.978 114.554 0.051 0.000 3.086 40 T HA 0.472 4.820 4.350 -0.003 0.000 0.250 40 T C 1.912 176.644 174.700 0.055 0.000 1.074 40 T CA 1.224 63.350 62.100 0.043 0.000 0.988 40 T CB 0.657 69.559 68.868 0.057 0.000 0.988 40 T HN 2.133 nan 8.240 nan 0.000 0.530 41 G N 1.626 110.461 108.800 0.058 0.000 2.173 41 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.174 41 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.174 41 G C 0.578 175.505 174.900 0.044 0.000 1.025 41 G CA 0.095 45.229 45.100 0.056 0.000 0.706 41 G HN 0.493 nan 8.290 nan 0.000 0.499 42 K N -0.177 120.260 120.400 0.061 0.000 2.002 42 K HA -0.056 4.262 4.320 -0.003 0.000 0.209 42 K C 2.047 178.544 176.600 -0.171 0.000 1.048 42 K CA 1.573 57.891 56.287 0.052 0.000 0.930 42 K CB -0.047 32.582 32.500 0.216 0.000 0.714 42 K HN 0.477 nan 8.250 nan 0.000 0.438 43 E N 1.225 121.334 120.200 -0.153 0.000 2.106 43 E HA -0.168 4.180 4.350 -0.003 0.000 0.192 43 E C 2.043 178.501 176.600 -0.238 0.000 0.984 43 E CA 0.591 56.767 56.400 -0.374 0.000 0.806 43 E CB 0.002 29.723 29.700 0.036 0.000 0.750 43 E HN 0.240 nan 8.360 nan 0.000 0.458 44 L N 0.540 121.700 121.223 -0.105 0.000 2.046 44 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 44 L C 2.106 178.911 176.870 -0.107 0.000 1.077 44 L CA 1.054 55.843 54.840 -0.085 0.000 0.747 44 L CB -0.155 41.894 42.059 -0.018 0.000 0.896 44 L HN 0.232 nan 8.230 nan 0.000 0.432 45 I N 0.381 120.897 120.570 -0.091 0.000 2.252 45 I HA -0.227 3.941 4.170 -0.003 0.000 0.245 45 I C 2.846 178.894 176.117 -0.116 0.000 1.102 45 I CA 1.399 62.654 61.300 -0.076 0.000 1.385 45 I CB -1.706 36.277 38.000 -0.029 0.000 1.064 45 I HN 0.368 nan 8.210 nan 0.000 0.414 46 A N 1.209 123.894 122.820 -0.225 0.000 1.908 46 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 46 A C 2.560 180.050 177.584 -0.156 0.000 1.181 46 A CA 2.547 54.474 52.037 -0.183 0.000 0.627 46 A CB -0.865 17.795 19.000 -0.566 0.000 0.818 46 A HN 0.561 nan 8.150 nan 0.000 0.445 47 S N -0.545 114.899 115.700 -0.427 0.000 2.402 47 S HA -0.175 4.293 4.470 -0.003 0.000 0.229 47 S C 2.049 176.562 174.600 -0.146 0.000 1.021 47 S CA 1.215 58.972 58.200 -0.738 0.000 0.974 47 S CB -0.434 62.351 63.200 -0.692 0.000 0.800 47 S HN 0.607 nan 8.310 nan 0.000 0.484 48 R N 0.840 121.294 120.500 -0.078 0.000 2.081 48 R HA 0.084 4.422 4.340 -0.003 0.000 0.235 48 R C 2.326 178.628 176.300 0.004 0.000 1.131 48 R CA 1.398 57.495 56.100 -0.005 0.000 0.960 48 R CB -0.536 29.738 30.300 -0.042 0.000 0.856 48 R HN 0.469 nan 8.270 nan 0.000 0.436 49 L N -0.589 120.631 121.223 -0.005 0.000 2.042 49 L HA -0.247 4.091 4.340 -0.003 0.000 0.210 49 L C 2.561 179.453 176.870 0.037 0.000 1.076 49 L CA 1.846 56.700 54.840 0.024 0.000 0.749 49 L CB -0.608 41.487 42.059 0.059 0.000 0.893 49 L HN 0.374 nan 8.230 nan 0.000 0.432 50 H N -0.866 118.154 119.070 -0.084 0.000 2.299 50 H HA -0.196 4.358 4.556 -0.003 0.000 0.302 50 H C 2.037 177.254 175.328 -0.185 0.000 1.078 50 H CA 1.881 57.834 56.048 -0.157 0.000 1.323 50 H CB -0.284 29.293 29.762 -0.308 0.000 1.381 50 H HN 0.276 nan 8.280 nan 0.000 0.498 51 Y N -0.286 119.980 120.300 -0.056 0.000 2.439 51 Y HA -0.020 4.528 4.550 -0.003 0.000 0.292 51 Y C 2.043 177.871 175.900 -0.120 0.000 1.130 51 Y CA 0.531 58.591 58.100 -0.066 0.000 1.254 51 Y CB 0.180 38.620 38.460 -0.033 0.000 1.000 51 Y HN 0.203 nan 8.280 nan 0.000 0.554 52 L N -0.616 120.606 121.223 -0.001 0.000 2.567 52 L HA 0.057 4.395 4.340 -0.003 0.000 0.225 52 L C 1.193 178.035 176.870 -0.047 0.000 1.119 52 L CA -0.085 54.718 54.840 -0.061 0.000 0.871 52 L CB -0.227 41.794 42.059 -0.062 0.000 1.036 52 L HN 0.108 nan 8.230 nan 0.000 0.459 53 S N -1.412 114.272 115.700 -0.026 0.000 2.707 53 S HA 0.116 4.584 4.470 -0.003 0.000 0.276 53 S C 1.300 175.962 174.600 0.104 0.000 1.179 53 S CA -0.038 58.167 58.200 0.009 0.000 0.992 53 S CB 1.507 64.701 63.200 -0.011 0.000 1.030 53 S HN 0.192 nan 8.310 nan 0.000 0.554 54 S N 0.050 115.810 115.700 0.100 0.000 2.515 54 S HA 0.024 4.492 4.470 -0.003 0.000 0.231 54 S C 1.267 175.912 174.600 0.075 0.000 0.987 54 S CA 0.046 58.340 58.200 0.156 0.000 0.936 54 S CB -0.523 62.725 63.200 0.080 0.000 0.766 54 S HN 0.732 nan 8.310 nan 0.000 0.528 55 R N 0.812 121.306 120.500 -0.011 0.000 2.335 55 R HA 0.140 4.478 4.340 -0.003 0.000 0.223 55 R C 1.663 177.773 176.300 -0.316 0.000 0.940 55 R CA 0.407 56.438 56.100 -0.116 0.000 1.086 55 R CB -0.246 30.040 30.300 -0.023 0.000 1.073 55 R HN 0.788 nan 8.270 nan 0.000 0.504 56 W N 0.888 121.954 121.300 -0.389 0.000 2.364 56 W HA -0.176 4.482 4.660 -0.004 0.000 0.281 56 W C 0.570 176.976 176.519 -0.188 0.000 1.219 56 W CA 0.635 57.665 57.345 -0.525 0.000 1.220 56 W CB -0.496 28.844 29.460 -0.200 0.000 1.127 56 W HN 0.144 nan 8.180 nan 0.000 0.556 57 Q N 0.770 120.095 119.800 -0.791 0.000 2.432 57 Q HA 0.140 4.478 4.340 -0.003 0.000 0.205 57 Q C 1.477 177.358 176.000 -0.197 0.000 0.945 57 Q CA 0.572 56.013 55.803 -0.602 0.000 0.924 57 Q CB 0.126 28.351 28.738 -0.856 0.000 1.016 57 Q HN 0.216 nan 8.270 nan 0.000 0.503 58 G N 2.303 111.050 108.800 -0.089 0.000 2.588 58 G HA2 0.282 4.240 3.960 -0.003 0.000 0.281 58 G HA3 0.282 4.240 3.960 -0.003 0.000 0.281 58 G C -2.499 172.499 174.900 0.165 0.000 1.236 58 G CA -1.061 44.067 45.100 0.047 0.000 0.969 58 G HN -0.061 nan 8.290 nan 0.000 0.504 59 P HA 0.175 nan 4.420 nan 0.000 0.271 59 P C -1.311 175.868 177.300 -0.201 0.000 1.218 59 P CA -0.103 62.987 63.100 -0.015 0.000 0.780 59 P CB 0.967 32.645 31.700 -0.036 0.000 0.901 60 F N 4.569 124.266 119.950 -0.422 0.000 2.403 60 F HA 0.444 4.970 4.527 -0.002 0.000 0.355 60 F C -0.930 174.748 175.800 -0.204 0.000 1.119 60 F CA -0.994 56.691 58.000 -0.526 0.000 1.007 60 F CB 0.573 39.191 39.000 -0.636 0.000 1.194 60 F HN 0.069 nan 8.300 nan 0.000 0.443 61 I N 4.542 124.676 120.570 -0.725 0.000 2.474 61 I HA 0.419 4.587 4.170 -0.003 0.000 0.294 61 I C -0.285 175.447 176.117 -0.641 0.000 1.005 61 I CA -0.555 60.440 61.300 -0.508 0.000 1.113 61 I CB 1.634 39.436 38.000 -0.331 0.000 1.289 61 I HN 0.489 nan 8.210 nan 0.000 0.436 62 S N 5.515 120.984 115.700 -0.386 0.000 2.566 62 S HA 0.856 5.324 4.470 -0.003 0.000 0.298 62 S C -0.939 173.543 174.600 -0.196 0.000 1.083 62 S CA -0.563 57.502 58.200 -0.224 0.000 0.978 62 S CB 2.684 65.890 63.200 0.010 0.000 1.073 62 S HN 0.467 nan 8.310 nan 0.000 0.491 63 L N 2.249 123.328 121.223 -0.240 0.000 2.549 63 L HA 0.528 4.866 4.340 -0.003 0.000 0.259 63 L C -1.323 175.408 176.870 -0.233 0.000 0.934 63 L CA -0.305 54.413 54.840 -0.204 0.000 0.865 63 L CB 1.925 43.850 42.059 -0.223 0.000 1.352 63 L HN 0.713 nan 8.230 nan 0.000 0.410 64 N N 3.229 121.841 118.700 -0.148 0.000 2.500 64 N HA 0.237 4.975 4.740 -0.003 0.000 0.236 64 N C 0.636 176.086 175.510 -0.101 0.000 1.022 64 N CA -0.444 52.531 53.050 -0.126 0.000 0.935 64 N CB 0.877 39.326 38.487 -0.063 0.000 1.147 64 N HN 0.832 nan 8.380 nan 0.000 0.512 65 C N 2.359 121.593 119.300 -0.110 0.000 2.410 65 C HA -0.096 4.362 4.460 -0.003 0.000 0.281 65 C C 2.417 177.386 174.990 -0.035 0.000 1.318 65 C CA 0.873 59.850 59.018 -0.069 0.000 1.776 65 C CB -1.406 26.303 27.740 -0.051 0.000 1.942 65 C HN 0.883 nan 8.230 nan 0.000 0.508 66 A N -0.073 122.728 122.820 -0.032 0.000 2.167 66 A HA 0.378 4.696 4.320 -0.003 0.000 0.214 66 A C 2.124 179.701 177.584 -0.011 0.000 1.151 66 A CA 1.282 53.311 52.037 -0.013 0.000 0.735 66 A CB -0.345 18.651 19.000 -0.007 0.000 0.802 66 A HN 0.547 nan 8.150 nan 0.000 0.467 67 A N -0.874 121.934 122.820 -0.019 0.000 2.275 67 A HA 0.552 4.870 4.320 -0.003 0.000 0.212 67 A C 0.531 178.108 177.584 -0.013 0.000 1.201 67 A CA 0.135 52.164 52.037 -0.013 0.000 0.843 67 A CB -0.107 18.884 19.000 -0.015 0.000 0.873 67 A HN 0.382 nan 8.150 nan 0.000 0.492 68 L N 0.618 121.832 121.223 -0.015 0.000 2.381 68 L HA 0.325 4.663 4.340 -0.003 0.000 0.268 68 L C -0.449 176.417 176.870 -0.007 0.000 0.997 68 L CA -1.170 53.662 54.840 -0.013 0.000 0.818 68 L CB 1.967 44.015 42.059 -0.018 0.000 1.310 68 L HN 0.392 nan 8.230 nan 0.000 0.416 69 N N -0.034 118.662 118.700 -0.007 0.000 2.326 69 N HA -0.051 4.687 4.740 -0.003 0.000 0.239 69 N C 0.666 176.177 175.510 0.002 0.000 1.301 69 N CA -0.305 52.743 53.050 -0.003 0.000 0.909 69 N CB 0.634 39.117 38.487 -0.007 0.000 1.156 69 N HN 0.742 nan 8.380 nan 0.000 0.462 70 E N -0.105 120.099 120.200 0.008 0.000 2.058 70 E HA -0.307 4.041 4.350 -0.003 0.000 0.194 70 E C 0.827 177.441 176.600 0.024 0.000 0.997 70 E CA 1.426 57.837 56.400 0.019 0.000 0.801 70 E CB -0.095 29.616 29.700 0.018 0.000 0.746 70 E HN 0.597 nan 8.360 nan 0.000 0.450 71 N N 0.275 118.980 118.700 0.008 0.000 2.270 71 N HA -0.124 4.614 4.740 -0.003 0.000 0.181 71 N C 1.722 177.228 175.510 -0.005 0.000 1.016 71 N CA 0.643 53.695 53.050 0.003 0.000 0.870 71 N CB -0.243 38.233 38.487 -0.018 0.000 0.979 71 N HN 0.206 nan 8.380 nan 0.000 0.431 72 L N 0.600 121.814 121.223 -0.015 0.000 2.109 72 L HA 0.064 4.402 4.340 -0.003 0.000 0.207 72 L C 1.920 178.792 176.870 0.003 0.000 1.086 72 L CA 0.934 55.761 54.840 -0.022 0.000 0.760 72 L CB -0.660 41.383 42.059 -0.028 0.000 0.910 72 L HN 0.040 nan 8.230 nan 0.000 0.437 73 L N -0.320 120.907 121.223 0.007 0.000 2.017 73 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 73 L C 2.188 179.068 176.870 0.017 0.000 1.073 73 L CA 2.134 56.973 54.840 -0.002 0.000 0.745 73 L CB -0.970 41.091 42.059 0.004 0.000 0.894 73 L HN 0.400 nan 8.230 nan 0.000 0.432 74 D N -0.998 119.458 120.400 0.092 0.000 2.104 74 D HA -0.202 4.436 4.640 -0.003 0.000 0.194 74 D C 2.237 178.676 176.300 0.232 0.000 0.994 74 D CA 1.705 55.844 54.000 0.232 0.000 0.830 74 D CB -0.079 40.841 40.800 0.199 0.000 0.959 74 D HN 0.560 nan 8.370 nan 0.000 0.452 75 S N -0.886 114.901 115.700 0.145 0.000 2.436 75 S HA -0.059 4.409 4.470 -0.003 0.000 0.228 75 S C 1.933 176.685 174.600 0.253 0.000 1.014 75 S CA 0.722 59.048 58.200 0.209 0.000 0.950 75 S CB -0.149 63.089 63.200 0.064 0.000 0.784 75 S HN 0.088 nan 8.310 nan 0.000 0.504 76 E N 1.388 121.668 120.200 0.134 0.000 2.107 76 E HA 0.147 4.495 4.350 -0.003 0.000 0.191 76 E C 1.829 178.411 176.600 -0.030 0.000 0.982 76 E CA 0.863 57.329 56.400 0.110 0.000 0.809 76 E CB -0.337 29.388 29.700 0.042 0.000 0.756 76 E HN 0.565 nan 8.360 nan 0.000 0.459 77 L N -1.322 119.795 121.223 -0.176 0.000 2.102 77 L HA 0.036 4.374 4.340 -0.003 0.000 0.202 77 L C 1.323 177.989 176.870 -0.340 0.000 1.076 77 L CA 0.723 55.309 54.840 -0.423 0.000 0.761 77 L CB -0.075 41.431 42.059 -0.921 0.000 0.921 77 L HN 0.148 nan 8.230 nan 0.000 0.444 78 F N -0.374 119.683 119.950 0.178 0.000 2.695 78 F HA 0.385 4.909 4.527 -0.006 0.000 0.303 78 F C 1.303 177.175 175.800 0.120 0.000 1.091 78 F CA 0.150 58.238 58.000 0.147 0.000 1.300 78 F CB 0.117 39.172 39.000 0.091 0.000 1.071 78 F HN 0.098 nan 8.300 nan 0.000 0.578 79 G N 1.179 110.131 108.800 0.254 0.000 2.781 79 G HA2 -0.066 3.892 3.960 -0.003 0.000 0.683 79 G HA3 -0.066 3.892 3.960 -0.003 0.000 0.683 79 G C -1.140 173.961 174.900 0.334 0.000 1.390 79 G CA -0.426 44.806 45.100 0.220 0.000 0.850 79 G HN 0.674 nan 8.290 nan 0.000 0.557 80 H N -0.921 118.268 119.070 0.198 0.000 3.037 80 H HA 0.671 5.228 4.556 0.001 0.000 0.355 80 H C -0.622 174.778 175.328 0.121 0.000 1.263 80 H CA -0.696 55.437 56.048 0.141 0.000 1.129 80 H CB 1.177 31.011 29.762 0.119 0.000 1.861 80 H HN 0.533 nan 8.280 nan 0.000 0.546 81 E N 1.017 121.277 120.200 0.100 0.000 2.398 81 E HA 0.417 4.766 4.350 -0.003 0.000 0.263 81 E C 0.829 177.456 176.600 0.045 0.000 1.046 81 E CA 0.787 57.207 56.400 0.034 0.000 0.908 81 E CB 0.949 30.687 29.700 0.063 0.000 0.963 81 E HN 0.913 nan 8.360 nan 0.000 0.431 90 K N 0.215 120.613 120.400 -0.004 0.000 2.323 90 K HA 0.580 4.898 4.320 -0.003 0.000 0.197 90 K C 1.124 177.714 176.600 -0.017 0.000 1.043 90 K CA 1.270 57.554 56.287 -0.005 0.000 0.997 90 K CB 0.593 33.091 32.500 -0.004 0.000 0.807 90 K HN 0.778 nan 8.250 nan 0.000 0.497 91 R N -0.447 120.033 120.500 -0.033 0.000 2.604 91 R HA 0.363 4.701 4.340 -0.003 0.000 0.270 91 R C -1.909 174.341 176.300 -0.083 0.000 1.052 91 R CA -0.664 55.398 56.100 -0.063 0.000 0.902 91 R CB 1.111 31.383 30.300 -0.046 0.000 1.233 91 R HN 0.416 nan 8.270 nan 0.000 0.455 92 H N 4.637 123.525 119.070 -0.303 0.000 2.724 92 H HA 0.483 5.038 4.556 -0.002 0.000 0.278 92 H C -2.311 172.919 175.328 -0.163 0.000 1.159 92 H CA -2.214 53.657 56.048 -0.295 0.000 1.254 92 H CB 1.157 30.559 29.762 -0.600 0.000 1.412 92 H HN 0.399 nan 8.280 nan 0.000 0.488 93 P HA 0.139 nan 4.420 nan 0.000 0.268 93 P C 0.478 177.522 177.300 -0.428 0.000 1.204 93 P CA 0.086 63.005 63.100 -0.302 0.000 0.768 93 P CB 1.205 32.792 31.700 -0.188 0.000 0.842 94 G N 2.487 111.184 108.800 -0.172 0.000 2.525 94 G HA2 0.096 4.054 3.960 -0.003 0.000 0.287 94 G HA3 0.096 4.054 3.960 -0.003 0.000 0.287 94 G C 0.861 175.699 174.900 -0.103 0.000 1.350 94 G CA -0.389 44.647 45.100 -0.106 0.000 1.039 94 G HN 0.265 nan 8.290 nan 0.000 0.513 95 R N -0.932 119.494 120.500 -0.123 0.000 2.090 95 R HA 0.042 4.380 4.340 -0.003 0.000 0.228 95 R C 2.265 178.443 176.300 -0.204 0.000 1.110 95 R CA 0.688 56.670 56.100 -0.197 0.000 0.973 95 R CB -0.968 29.159 30.300 -0.288 0.000 0.869 95 R HN 0.558 nan 8.270 nan 0.000 0.440 96 F N 1.678 121.560 119.950 -0.114 0.000 2.095 96 F HA -0.204 4.320 4.527 -0.005 0.000 0.298 96 F C 2.306 178.079 175.800 -0.044 0.000 1.104 96 F CA 1.622 59.586 58.000 -0.060 0.000 1.232 96 F CB -0.137 38.861 39.000 -0.004 0.000 0.987 96 F HN 0.127 nan 8.300 nan 0.000 0.475 97 E N -0.289 119.992 120.200 0.135 0.000 2.072 97 E HA -0.174 4.174 4.350 -0.003 0.000 0.191 97 E C 2.144 178.742 176.600 -0.003 0.000 0.985 97 E CA 0.919 57.350 56.400 0.052 0.000 0.801 97 E CB -0.184 29.525 29.700 0.016 0.000 0.750 97 E HN 0.354 nan 8.360 nan 0.000 0.452 98 R N 0.253 120.725 120.500 -0.046 0.000 2.189 98 R HA 0.019 4.357 4.340 -0.003 0.000 0.223 98 R C 1.720 177.978 176.300 -0.069 0.000 1.092 98 R CA 0.948 57.007 56.100 -0.068 0.000 0.989 98 R CB -0.000 30.242 30.300 -0.097 0.000 0.876 98 R HN 0.069 nan 8.270 nan 0.000 0.457 99 A N 1.125 123.901 122.820 -0.074 0.000 2.345 99 A HA -0.006 4.312 4.320 -0.003 0.000 0.225 99 A C -0.000 177.575 177.584 -0.014 0.000 1.243 99 A CA -0.372 51.615 52.037 -0.083 0.000 0.875 99 A CB -0.056 18.848 19.000 -0.160 0.000 0.929 99 A HN 0.133 nan 8.150 nan 0.000 0.502 100 D N -0.532 119.875 120.400 0.012 0.000 2.493 100 D HA 0.346 4.984 4.640 -0.003 0.000 0.240 100 D C 1.419 177.731 176.300 0.020 0.000 1.142 100 D CA 1.811 55.831 54.000 0.033 0.000 0.872 100 D CB 0.220 41.039 40.800 0.030 0.000 1.173 100 D HN 0.491 nan 8.370 nan 0.000 0.467 101 G N 1.970 110.787 108.800 0.029 0.000 2.184 101 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.264 101 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.264 101 G C 0.595 175.519 174.900 0.040 0.000 0.975 101 G CA 0.379 45.490 45.100 0.020 0.000 0.642 101 G HN 0.952 nan 8.290 nan 0.000 0.536 102 G N -1.934 106.902 108.800 0.060 0.000 3.195 102 G HA2 0.728 4.686 3.960 -0.003 0.000 0.217 102 G HA3 0.728 4.686 3.960 -0.003 0.000 0.217 102 G C -0.799 174.166 174.900 0.110 0.000 1.166 102 G CA 0.576 45.750 45.100 0.124 0.000 0.812 102 G HN 0.755 nan 8.290 nan 0.000 0.617 103 T N 0.440 115.022 114.554 0.047 0.000 2.861 103 T HA 0.533 4.881 4.350 -0.003 0.000 0.287 103 T C -1.462 173.135 174.700 -0.171 0.000 1.003 103 T CA -0.205 61.919 62.100 0.039 0.000 0.977 103 T CB 1.812 70.831 68.868 0.251 0.000 0.996 103 T HN 0.470 nan 8.240 nan 0.000 0.448 104 L N 4.070 125.196 121.223 -0.162 0.000 2.325 104 L HA 0.702 5.040 4.340 -0.003 0.000 0.281 104 L C -1.439 175.332 176.870 -0.164 0.000 1.004 104 L CA -0.905 53.755 54.840 -0.300 0.000 0.823 104 L CB 0.736 42.530 42.059 -0.443 0.000 1.236 104 L HN 0.608 nan 8.230 nan 0.000 0.415 105 F N 6.541 126.254 119.950 -0.395 0.000 2.361 105 F HA 0.539 5.065 4.527 -0.001 0.000 0.364 105 F C -1.183 174.505 175.800 -0.186 0.000 1.120 105 F CA -1.080 56.791 58.000 -0.215 0.000 1.102 105 F CB 0.663 39.555 39.000 -0.181 0.000 1.183 105 F HN 0.347 nan 8.300 nan 0.000 0.476 106 L N 6.323 127.223 121.223 -0.540 0.000 2.264 106 L HA 0.288 4.626 4.340 -0.003 0.000 0.287 106 L C -0.329 176.111 176.870 -0.717 0.000 1.039 106 L CA -0.689 53.824 54.840 -0.545 0.000 0.829 106 L CB 0.803 42.704 42.059 -0.263 0.000 1.211 106 L HN 0.512 nan 8.230 nan 0.000 0.427 107 D N 3.123 123.020 120.400 -0.840 0.000 2.312 107 D HA 0.096 4.734 4.640 -0.003 0.000 0.248 107 D C 0.373 176.534 176.300 -0.232 0.000 1.086 107 D CA 0.106 53.770 54.000 -0.561 0.000 0.948 107 D CB 0.943 41.461 40.800 -0.469 0.000 1.162 107 D HN 0.384 nan 8.370 nan 0.000 0.446 108 E N 0.988 121.120 120.200 -0.113 0.000 2.297 108 E HA -0.222 4.126 4.350 -0.003 0.000 0.228 108 E C 1.053 177.634 176.600 -0.032 0.000 1.213 108 E CA 0.082 56.452 56.400 -0.051 0.000 0.712 108 E CB -1.481 28.197 29.700 -0.036 0.000 1.202 108 E HN 0.463 nan 8.360 nan 0.000 0.376 109 L N 0.080 121.285 121.223 -0.030 0.000 2.081 109 L HA -0.155 4.184 4.340 -0.003 0.000 0.212 109 L C 2.287 179.238 176.870 0.135 0.000 1.080 109 L CA 2.734 57.600 54.840 0.044 0.000 0.754 109 L CB -0.441 41.648 42.059 0.050 0.000 0.893 109 L HN 0.334 nan 8.230 nan 0.000 0.433 110 A N -1.551 121.303 122.820 0.057 0.000 2.178 110 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 110 A C 2.143 179.812 177.584 0.141 0.000 1.157 110 A CA 1.678 53.772 52.037 0.094 0.000 0.689 110 A CB -1.189 17.788 19.000 -0.039 0.000 0.787 110 A HN 0.650 nan 8.150 nan 0.000 0.465 111 T N -2.882 111.725 114.554 0.088 0.000 3.129 111 T HA 0.507 4.855 4.350 -0.003 0.000 0.251 111 T C 0.741 175.484 174.700 0.071 0.000 1.117 111 T CA 0.378 62.518 62.100 0.067 0.000 1.034 111 T CB -0.413 68.475 68.868 0.032 0.000 0.968 111 T HN 0.589 nan 8.240 nan 0.000 0.526 112 A N 3.147 126.026 122.820 0.099 0.000 2.488 112 A HA 0.535 4.854 4.320 -0.003 0.000 0.249 112 A C -2.275 175.344 177.584 0.057 0.000 1.083 112 A CA -1.314 50.767 52.037 0.074 0.000 0.768 112 A CB -0.141 18.913 19.000 0.089 0.000 1.017 112 A HN 0.288 nan 8.150 nan 0.000 0.496 113 P HA 0.042 nan 4.420 nan 0.000 0.270 113 P C 1.183 178.481 177.300 -0.004 0.000 1.223 113 P CA -0.354 62.759 63.100 0.023 0.000 0.785 113 P CB 0.328 32.042 31.700 0.025 0.000 0.923 114 M N 0.766 120.352 119.600 -0.023 0.000 2.202 114 M HA -0.155 4.323 4.480 -0.003 0.000 0.262 114 M C 1.893 178.162 176.300 -0.052 0.000 1.063 114 M CA 2.005 57.268 55.300 -0.061 0.000 1.097 114 M CB -1.248 31.321 32.600 -0.052 0.000 1.382 114 M HN 0.513 nan 8.290 nan 0.000 0.413 115 M N -0.121 119.466 119.600 -0.022 0.000 2.159 115 M HA -0.153 4.325 4.480 -0.003 0.000 0.263 115 M C 1.829 178.130 176.300 0.001 0.000 1.063 115 M CA 1.403 56.691 55.300 -0.019 0.000 1.110 115 M CB 0.015 32.612 32.600 -0.005 0.000 1.374 115 M HN 0.046 nan 8.290 nan 0.000 0.411 116 V N 0.716 120.663 119.914 0.055 0.000 2.427 116 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 116 V C 2.186 178.351 176.094 0.119 0.000 1.051 116 V CA 1.709 64.106 62.300 0.161 0.000 1.048 116 V CB -0.810 31.122 31.823 0.182 0.000 0.666 116 V HN 0.563 nan 8.190 nan 0.000 0.456 117 Q N -0.135 119.663 119.800 -0.002 0.000 2.084 117 Q HA -0.288 4.050 4.340 -0.003 0.000 0.202 117 Q C 2.310 178.257 176.000 -0.088 0.000 0.978 117 Q CA 1.998 57.746 55.803 -0.093 0.000 0.844 117 Q CB -0.210 28.358 28.738 -0.284 0.000 0.898 117 Q HN 0.692 nan 8.270 nan 0.000 0.426 118 E N 1.491 121.634 120.200 -0.096 0.000 2.058 118 E HA -0.196 4.152 4.350 -0.003 0.000 0.194 118 E C 1.563 178.083 176.600 -0.133 0.000 0.997 118 E CA 1.612 57.945 56.400 -0.111 0.000 0.801 118 E CB 0.038 29.677 29.700 -0.102 0.000 0.746 118 E HN 0.181 nan 8.360 nan 0.000 0.450 119 K N -0.339 119.967 120.400 -0.157 0.000 2.147 119 K HA -0.110 4.208 4.320 -0.003 0.000 0.205 119 K C 2.093 178.560 176.600 -0.221 0.000 1.049 119 K CA 1.033 57.109 56.287 -0.351 0.000 0.936 119 K CB -0.220 31.835 32.500 -0.741 0.000 0.722 119 K HN 0.145 nan 8.250 nan 0.000 0.446 120 L N 1.324 122.596 121.223 0.082 0.000 2.027 120 L HA -0.127 4.211 4.340 -0.003 0.000 0.206 120 L C 2.083 178.963 176.870 0.017 0.000 1.074 120 L CA 1.317 56.271 54.840 0.191 0.000 0.745 120 L CB -0.634 41.572 42.059 0.244 0.000 0.898 120 L HN 0.088 nan 8.230 nan 0.000 0.433 121 L N -0.364 120.833 121.223 -0.044 0.000 2.043 121 L HA -0.242 4.096 4.340 -0.003 0.000 0.212 121 L C 2.672 179.428 176.870 -0.191 0.000 1.075 121 L CA 1.796 56.578 54.840 -0.096 0.000 0.752 121 L CB -0.524 41.469 42.059 -0.110 0.000 0.891 121 L HN 0.238 nan 8.230 nan 0.000 0.432 122 R N -1.378 118.979 120.500 -0.239 0.000 2.075 122 R HA -0.098 4.240 4.340 -0.003 0.000 0.232 122 R C 2.125 178.249 176.300 -0.292 0.000 1.126 122 R CA 1.462 57.343 56.100 -0.366 0.000 0.963 122 R CB -0.493 29.650 30.300 -0.262 0.000 0.858 122 R HN 0.321 nan 8.270 nan 0.000 0.435 123 V N 1.315 121.097 119.914 -0.221 0.000 2.343 123 V HA -0.234 3.884 4.120 -0.003 0.000 0.247 123 V C 2.212 178.208 176.094 -0.163 0.000 1.051 123 V CA 1.706 63.869 62.300 -0.228 0.000 1.036 123 V CB -0.365 31.187 31.823 -0.452 0.000 0.654 123 V HN 0.268 nan 8.190 nan 0.000 0.451 124 I N -0.238 120.260 120.570 -0.119 0.000 2.286 124 I HA -0.225 3.943 4.170 -0.003 0.000 0.248 124 I C 2.488 178.569 176.117 -0.060 0.000 1.115 124 I CA 1.672 62.944 61.300 -0.045 0.000 1.392 124 I CB -0.307 37.695 38.000 0.004 0.000 1.065 124 I HN 0.378 nan 8.210 nan 0.000 0.418 125 E N -0.648 119.462 120.200 -0.150 0.000 2.250 125 E HA -0.076 4.272 4.350 -0.003 0.000 0.192 125 E C 1.736 178.318 176.600 -0.030 0.000 0.986 125 E CA 0.805 57.109 56.400 -0.160 0.000 0.849 125 E CB 0.197 29.708 29.700 -0.315 0.000 0.797 125 E HN 0.609 nan 8.360 nan 0.000 0.482 126 Y N -0.643 119.629 120.300 -0.046 0.000 2.524 126 Y HA 0.168 4.716 4.550 -0.004 0.000 0.270 126 Y C 1.599 177.470 175.900 -0.048 0.000 1.094 126 Y CA -0.069 58.003 58.100 -0.048 0.000 1.276 126 Y CB 1.144 39.567 38.460 -0.061 0.000 1.130 126 Y HN 0.113 nan 8.280 nan 0.000 0.536 127 G N 1.880 110.734 108.800 0.091 0.000 2.143 127 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.248 127 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.248 127 G C -0.242 174.667 174.900 0.015 0.000 0.991 127 G CA 0.588 45.708 45.100 0.032 0.000 0.689 127 G HN 0.530 nan 8.290 nan 0.000 0.522 128 E N -1.016 119.194 120.200 0.018 0.000 2.408 128 E HA 0.744 5.092 4.350 -0.003 0.000 0.275 128 E C -0.698 175.883 176.600 -0.031 0.000 0.935 128 E CA -1.430 54.967 56.400 -0.005 0.000 0.775 128 E CB 1.441 31.141 29.700 0.001 0.000 1.277 128 E HN 0.170 nan 8.360 nan 0.000 0.455 129 L N 1.629 122.836 121.223 -0.027 0.000 2.282 129 L HA 0.392 4.730 4.340 -0.003 0.000 0.288 129 L C 0.372 177.230 176.870 -0.018 0.000 1.033 129 L CA -0.744 54.081 54.840 -0.025 0.000 0.807 129 L CB 1.385 43.463 42.059 0.032 0.000 1.209 129 L HN 0.664 nan 8.230 nan 0.000 0.423 130 E N 2.485 122.661 120.200 -0.041 0.000 2.408 130 E HA 0.196 4.544 4.350 -0.003 0.000 0.259 130 E C -0.565 176.028 176.600 -0.012 0.000 1.110 130 E CA -0.249 56.132 56.400 -0.031 0.000 0.929 130 E CB 0.931 30.603 29.700 -0.048 0.000 0.971 130 E HN 0.325 nan 8.360 nan 0.000 0.438 131 R N 1.641 122.136 120.500 -0.008 0.000 2.621 131 R HA 0.233 4.571 4.340 -0.003 0.000 0.284 131 R C -1.109 175.193 176.300 0.004 0.000 0.998 131 R CA -0.714 55.389 56.100 0.005 0.000 0.895 131 R CB 1.466 31.768 30.300 0.003 0.000 1.195 131 R HN 0.399 nan 8.270 nan 0.000 0.450 132 V N 1.484 121.407 119.914 0.015 0.000 3.332 132 V HA 0.413 4.531 4.120 -0.003 0.000 0.305 132 V C 0.879 176.977 176.094 0.006 0.000 1.114 132 V CA -0.024 62.284 62.300 0.012 0.000 1.194 132 V CB 0.224 32.061 31.823 0.023 0.000 1.027 132 V HN 0.826 nan 8.190 nan 0.000 0.492 133 G N 1.366 110.168 108.800 0.003 0.000 2.368 133 G HA2 0.454 4.412 3.960 -0.003 0.000 0.233 133 G HA3 0.454 4.412 3.960 -0.003 0.000 0.233 133 G C 1.018 175.918 174.900 0.001 0.000 1.267 133 G CA 0.294 45.393 45.100 -0.001 0.000 0.873 133 G HN 2.300 nan 8.290 nan 0.000 0.539 134 G N 1.094 109.892 108.800 -0.002 0.000 4.024 134 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.206 134 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.206 134 G C 0.762 175.660 174.900 -0.003 0.000 1.608 134 G CA 0.409 45.508 45.100 -0.002 0.000 1.221 134 G HN 1.406 nan 8.290 nan 0.000 0.623 135 S N 2.862 118.561 115.700 -0.001 0.000 2.565 135 S HA 0.570 5.038 4.470 -0.003 0.000 0.276 135 S C 0.245 174.841 174.600 -0.006 0.000 1.326 135 S CA -0.472 57.727 58.200 -0.002 0.000 1.045 135 S CB 1.445 64.646 63.200 0.001 0.000 0.918 135 S HN 0.536 nan 8.310 nan 0.000 0.505 136 Q N 1.656 121.451 119.800 -0.009 0.000 2.368 136 Q HA 0.326 4.664 4.340 -0.003 0.000 0.237 136 Q C -2.273 173.719 176.000 -0.012 0.000 0.987 136 Q CA -2.002 53.792 55.803 -0.014 0.000 0.896 136 Q CB -0.454 28.275 28.738 -0.015 0.000 1.241 136 Q HN 0.358 nan 8.270 nan 0.000 0.485 137 P HA 0.058 nan 4.420 nan 0.000 0.268 137 P C -0.655 176.640 177.300 -0.009 0.000 1.208 137 P CA 0.159 63.249 63.100 -0.016 0.000 0.777 137 P CB 0.411 32.094 31.700 -0.029 0.000 0.875 138 L N 2.524 123.746 121.223 -0.001 0.000 2.295 138 L HA 0.279 4.617 4.340 -0.003 0.000 0.285 138 L C 0.642 177.514 176.870 0.004 0.000 1.035 138 L CA -0.836 54.007 54.840 0.005 0.000 0.806 138 L CB 0.831 42.900 42.059 0.015 0.000 1.214 138 L HN 0.240 nan 8.230 nan 0.000 0.426 139 Q N 3.245 123.048 119.800 0.005 0.000 2.293 139 Q HA 0.488 4.826 4.340 -0.003 0.000 0.251 139 Q C -0.422 175.590 176.000 0.021 0.000 0.930 139 Q CA -0.336 55.472 55.803 0.008 0.000 0.893 139 Q CB 2.238 30.979 28.738 0.006 0.000 1.215 139 Q HN 0.502 nan 8.270 nan 0.000 0.425 140 V N -0.485 119.444 119.914 0.025 0.000 2.876 140 V HA 0.682 4.800 4.120 -0.003 0.000 0.312 140 V C -0.734 175.398 176.094 0.064 0.000 1.085 140 V CA -1.100 61.234 62.300 0.057 0.000 0.945 140 V CB 2.245 34.120 31.823 0.086 0.000 1.017 140 V HN 0.767 nan 8.190 nan 0.000 0.428 141 N N 1.998 120.746 118.700 0.081 0.000 2.690 141 N HA 0.583 5.321 4.740 -0.003 0.000 0.255 141 N C -1.671 173.893 175.510 0.089 0.000 1.195 141 N CA -0.162 52.930 53.050 0.070 0.000 0.790 141 N CB 1.460 39.972 38.487 0.042 0.000 1.216 141 N HN 0.703 nan 8.380 nan 0.000 0.528 142 V N 2.227 122.218 119.914 0.128 0.000 2.709 142 V HA 0.553 4.671 4.120 -0.003 0.000 0.308 142 V C -0.153 176.016 176.094 0.124 0.000 1.062 142 V CA -0.949 61.432 62.300 0.135 0.000 0.901 142 V CB 1.996 33.955 31.823 0.227 0.000 1.003 142 V HN 0.443 nan 8.190 nan 0.000 0.425 143 R N 3.256 123.814 120.500 0.096 0.000 2.254 143 R HA 0.490 4.828 4.340 -0.003 0.000 0.318 143 R C -1.409 174.949 176.300 0.097 0.000 1.031 143 R CA -0.586 55.571 56.100 0.094 0.000 0.905 143 R CB 1.237 31.595 30.300 0.097 0.000 1.050 143 R HN 0.551 nan 8.270 nan 0.000 0.456 144 L N 5.054 126.342 121.223 0.109 0.000 2.309 144 L HA 0.419 4.757 4.340 -0.003 0.000 0.282 144 L C -1.005 175.947 176.870 0.136 0.000 1.036 144 L CA -0.447 54.456 54.840 0.106 0.000 0.806 144 L CB 1.929 44.071 42.059 0.138 0.000 1.220 144 L HN 0.316 nan 8.230 nan 0.000 0.429 145 V N 3.705 123.720 119.914 0.169 0.000 2.588 145 V HA 0.567 4.685 4.120 -0.003 0.000 0.304 145 V C -0.565 175.699 176.094 0.283 0.000 1.042 145 V CA -0.604 61.844 62.300 0.246 0.000 0.877 145 V CB 1.643 33.651 31.823 0.309 0.000 0.996 145 V HN 0.888 nan 8.190 nan 0.000 0.425 146 C N 2.966 122.402 119.300 0.228 0.000 2.779 146 C HA 1.024 5.482 4.460 -0.003 0.000 0.314 146 C C 0.306 175.408 174.990 0.187 0.000 1.231 146 C CA -0.612 58.484 59.018 0.129 0.000 1.652 146 C CB 1.564 29.351 27.740 0.077 0.000 2.198 146 C HN 1.096 nan 8.230 nan 0.000 0.483 147 A N 0.838 123.714 122.820 0.093 0.000 2.572 147 A HA 0.967 5.285 4.320 -0.003 0.000 0.295 147 A C -0.692 176.913 177.584 0.036 0.000 1.072 147 A CA -0.284 51.834 52.037 0.135 0.000 0.691 147 A CB 1.967 21.157 19.000 0.317 0.000 1.291 147 A HN 1.059 nan 8.150 nan 0.000 0.404 148 T N -0.722 113.853 114.554 0.035 0.000 2.722 148 T HA 0.375 4.723 4.350 -0.003 0.000 0.314 148 T C -0.853 173.852 174.700 0.008 0.000 1.675 148 T CA -0.184 61.918 62.100 0.003 0.000 1.003 148 T CB 1.409 70.249 68.868 -0.046 0.000 1.602 148 T HN 0.682 nan 8.240 nan 0.000 0.496 149 N N 0.432 119.134 118.700 0.003 0.000 2.204 149 N HA 0.512 5.250 4.740 -0.003 0.000 0.219 149 N C 0.204 175.704 175.510 -0.016 0.000 1.151 149 N CA 0.269 53.320 53.050 0.001 0.000 0.867 149 N CB 0.475 38.970 38.487 0.014 0.000 1.043 149 N HN 0.813 nan 8.380 nan 0.000 0.516 150 A N -0.233 122.565 122.820 -0.036 0.000 2.313 150 A HA 0.208 4.526 4.320 -0.003 0.000 0.261 150 A C -0.078 177.470 177.584 -0.060 0.000 1.090 150 A CA -0.340 51.670 52.037 -0.046 0.000 0.807 150 A CB 0.153 19.117 19.000 -0.060 0.000 1.055 150 A HN 0.300 nan 8.150 nan 0.000 0.492 151 D N 1.512 121.883 120.400 -0.049 0.000 2.468 151 D HA 0.266 4.904 4.640 -0.003 0.000 0.218 151 D C 0.886 177.143 176.300 -0.072 0.000 1.155 151 D CA -0.037 53.934 54.000 -0.048 0.000 0.924 151 D CB 0.204 40.989 40.800 -0.025 0.000 1.029 151 D HN 0.437 nan 8.370 nan 0.000 0.515 152 L N 4.201 125.350 121.223 -0.123 0.000 2.056 152 L HA -0.050 4.288 4.340 -0.003 0.000 0.207 152 L C -0.603 176.218 176.870 -0.081 0.000 1.078 152 L CA 0.889 55.607 54.840 -0.202 0.000 0.749 152 L CB -1.040 40.809 42.059 -0.350 0.000 0.901 152 L HN 0.330 nan 8.230 nan 0.000 0.433 153 P HA -0.175 nan 4.420 nan 0.000 0.216 153 P C 1.442 178.749 177.300 0.011 0.000 1.150 153 P CA 1.687 64.786 63.100 -0.002 0.000 0.837 153 P CB 0.015 31.711 31.700 -0.006 0.000 0.786 154 A N -0.898 121.922 122.820 0.001 0.000 1.902 154 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 154 A C 2.152 179.752 177.584 0.028 0.000 1.181 154 A CA 1.805 53.848 52.037 0.011 0.000 0.623 154 A CB -1.427 17.575 19.000 0.003 0.000 0.818 154 A HN 0.112 nan 8.150 nan 0.000 0.443 155 M N -0.798 118.822 119.600 0.033 0.000 2.229 155 M HA -0.104 4.374 4.480 -0.003 0.000 0.264 155 M C 2.036 178.406 176.300 0.117 0.000 1.063 155 M CA 1.014 56.361 55.300 0.078 0.000 1.114 155 M CB -0.373 32.288 32.600 0.101 0.000 1.387 155 M HN 0.247 nan 8.290 nan 0.000 0.420 156 V N 0.979 120.964 119.914 0.119 0.000 2.343 156 V HA -0.264 3.854 4.120 -0.003 0.000 0.247 156 V C 1.989 178.126 176.094 0.071 0.000 1.051 156 V CA 1.738 64.111 62.300 0.123 0.000 1.036 156 V CB -0.783 31.108 31.823 0.113 0.000 0.654 156 V HN 0.475 nan 8.190 nan 0.000 0.451 157 N N 0.253 118.984 118.700 0.052 0.000 2.120 157 N HA -0.160 4.578 4.740 -0.003 0.000 0.188 157 N C 1.785 177.315 175.510 0.033 0.000 1.024 157 N CA 1.352 54.423 53.050 0.035 0.000 0.852 157 N CB -0.278 38.225 38.487 0.026 0.000 1.003 157 N HN 0.600 nan 8.380 nan 0.000 0.424 158 E N -0.464 119.759 120.200 0.038 0.000 2.338 158 E HA 0.013 4.361 4.350 -0.003 0.000 0.197 158 E C 0.872 177.493 176.600 0.035 0.000 1.007 158 E CA 0.585 57.006 56.400 0.034 0.000 0.849 158 E CB -0.002 29.720 29.700 0.037 0.000 0.774 158 E HN 0.457 nan 8.360 nan 0.000 0.506 159 G N 1.296 110.121 108.800 0.043 0.000 2.157 159 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.239 159 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.239 159 G C 1.035 175.958 174.900 0.038 0.000 0.982 159 G CA 0.753 45.873 45.100 0.033 0.000 0.650 159 G HN 0.388 nan 8.290 nan 0.000 0.527 160 T N -2.940 111.655 114.554 0.069 0.000 3.040 160 T HA 0.590 4.938 4.350 -0.003 0.000 0.250 160 T C 0.290 175.080 174.700 0.149 0.000 1.058 160 T CA 0.351 62.501 62.100 0.083 0.000 0.988 160 T CB 0.395 69.315 68.868 0.086 0.000 0.993 160 T HN 0.744 nan 8.240 nan 0.000 0.519 161 F N 1.862 121.818 119.950 0.010 0.000 2.569 161 F HA 0.563 5.088 4.527 -0.004 0.000 0.312 161 F C -0.616 175.191 175.800 0.012 0.000 1.109 161 F CA -1.477 56.531 58.000 0.013 0.000 0.919 161 F CB 1.531 40.539 39.000 0.014 0.000 1.211 161 F HN -0.298 nan 8.300 nan 0.000 0.446 162 R N 3.836 124.055 120.500 -0.468 0.000 2.421 162 R HA 0.264 4.602 4.340 -0.003 0.000 0.305 162 R C 0.807 177.110 176.300 0.004 0.000 1.039 162 R CA 0.612 56.580 56.100 -0.220 0.000 1.003 162 R CB 0.868 30.985 30.300 -0.304 0.000 0.959 162 R HN 0.912 nan 8.270 nan 0.000 0.427 163 A N 4.008 126.866 122.820 0.063 0.000 1.908 163 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 163 A C 1.377 179.003 177.584 0.070 0.000 1.181 163 A CA 1.513 53.608 52.037 0.096 0.000 0.627 163 A CB -0.095 18.942 19.000 0.062 0.000 0.818 163 A HN 0.623 nan 8.150 nan 0.000 0.445 164 D N -0.413 119.999 120.400 0.020 0.000 2.123 164 D HA -0.147 4.491 4.640 -0.003 0.000 0.196 164 D C 1.832 178.144 176.300 0.020 0.000 0.992 164 D CA 1.435 55.440 54.000 0.008 0.000 0.833 164 D CB -0.427 40.358 40.800 -0.024 0.000 0.954 164 D HN 0.391 nan 8.370 nan 0.000 0.455 165 L N 0.532 121.757 121.223 0.004 0.000 2.056 165 L HA -0.081 4.257 4.340 -0.003 0.000 0.207 165 L C 2.069 179.035 176.870 0.159 0.000 1.078 165 L CA 1.187 56.048 54.840 0.035 0.000 0.749 165 L CB -0.645 41.363 42.059 -0.085 0.000 0.901 165 L HN -0.041 nan 8.230 nan 0.000 0.433 166 L N -0.195 121.181 121.223 0.255 0.000 2.083 166 L HA -0.203 4.135 4.340 -0.003 0.000 0.209 166 L C 1.934 178.888 176.870 0.141 0.000 1.083 166 L CA 1.747 56.739 54.840 0.253 0.000 0.752 166 L CB -1.016 41.196 42.059 0.255 0.000 0.899 166 L HN 0.346 nan 8.230 nan 0.000 0.433 167 D N -0.994 119.470 120.400 0.107 0.000 2.309 167 D HA -0.125 4.513 4.640 -0.003 0.000 0.212 167 D C 2.082 178.437 176.300 0.092 0.000 0.968 167 D CA 0.608 54.657 54.000 0.081 0.000 0.882 167 D CB 0.099 40.934 40.800 0.058 0.000 0.918 167 D HN 0.381 nan 8.370 nan 0.000 0.503 168 R N -0.310 120.249 120.500 0.097 0.000 2.123 168 R HA 0.203 4.541 4.340 -0.003 0.000 0.209 168 R C 2.457 178.837 176.300 0.134 0.000 1.078 168 R CA -0.006 56.154 56.100 0.100 0.000 1.028 168 R CB -0.379 29.959 30.300 0.064 0.000 0.939 168 R HN 0.222 nan 8.270 nan 0.000 0.463 169 L N 0.683 121.994 121.223 0.147 0.000 2.131 169 L HA 0.082 4.420 4.340 -0.003 0.000 0.206 169 L C 1.292 178.261 176.870 0.164 0.000 1.087 169 L CA 0.712 55.649 54.840 0.162 0.000 0.767 169 L CB -0.201 41.967 42.059 0.182 0.000 0.917 169 L HN 0.027 nan 8.230 nan 0.000 0.441 170 A N -0.825 122.080 122.820 0.143 0.000 3.215 170 A HA 0.085 4.403 4.320 -0.003 0.000 0.269 170 A C 1.023 178.677 177.584 0.117 0.000 1.517 170 A CA -0.474 51.628 52.037 0.109 0.000 1.221 170 A CB -0.763 18.275 19.000 0.063 0.000 1.160 170 A HN 0.356 nan 8.150 nan 0.000 0.620 171 F N 0.767 120.748 119.950 0.052 0.000 2.102 171 F HA -0.025 4.499 4.527 -0.004 0.000 0.298 171 F C 0.385 176.208 175.800 0.037 0.000 1.105 171 F CA 1.874 59.900 58.000 0.044 0.000 1.239 171 F CB 0.260 39.288 39.000 0.047 0.000 0.991 171 F HN 0.384 nan 8.300 nan 0.000 0.474 172 D N -1.108 119.272 120.400 -0.033 0.000 2.596 172 D HA 0.425 5.063 4.640 -0.003 0.000 0.262 172 D C -1.639 174.673 176.300 0.021 0.000 1.210 172 D CA -0.321 53.609 54.000 -0.117 0.000 0.873 172 D CB 2.666 43.373 40.800 -0.154 0.000 1.408 172 D HN -0.181 nan 8.370 nan 0.000 0.441 173 V N 1.345 121.257 119.914 -0.003 0.000 2.531 173 V HA 0.416 4.534 4.120 -0.003 0.000 0.301 173 V C -0.201 175.906 176.094 0.022 0.000 1.034 173 V CA -0.811 61.501 62.300 0.019 0.000 0.865 173 V CB 1.831 33.654 31.823 0.000 0.000 0.995 173 V HN 0.368 nan 8.190 nan 0.000 0.424 174 V N 5.244 125.181 119.914 0.040 0.000 2.350 174 V HA 0.363 4.481 4.120 -0.003 0.000 0.276 174 V C -0.036 176.079 176.094 0.034 0.000 1.028 174 V CA -0.448 61.873 62.300 0.034 0.000 0.860 174 V CB 1.368 33.215 31.823 0.041 0.000 0.990 174 V HN 0.927 nan 8.190 nan 0.000 0.453 175 Q N 5.132 124.948 119.800 0.027 0.000 2.368 175 Q HA 0.512 4.850 4.340 -0.003 0.000 0.256 175 Q C -0.908 175.119 176.000 0.046 0.000 0.980 175 Q CA -0.273 55.549 55.803 0.032 0.000 0.887 175 Q CB 1.856 30.607 28.738 0.021 0.000 1.221 175 Q HN 0.631 nan 8.270 nan 0.000 0.458 176 L N 5.839 127.098 121.223 0.060 0.000 2.265 176 L HA 0.380 4.718 4.340 -0.003 0.000 0.288 176 L C -1.939 174.977 176.870 0.077 0.000 1.058 176 L CA -1.969 52.923 54.840 0.085 0.000 0.809 176 L CB 0.724 42.840 42.059 0.095 0.000 1.179 176 L HN 0.339 nan 8.230 nan 0.000 0.429 177 P HA 0.216 nan 4.420 nan 0.000 0.275 177 P C -2.611 174.720 177.300 0.051 0.000 1.227 177 P CA -1.500 61.639 63.100 0.065 0.000 0.781 177 P CB 0.251 31.995 31.700 0.074 0.000 0.906 178 P HA 0.022 nan 4.420 nan 0.000 0.272 178 P C 1.019 178.332 177.300 0.021 0.000 1.230 178 P CA -0.419 62.701 63.100 0.033 0.000 0.788 178 P CB 0.735 32.456 31.700 0.034 0.000 0.949 179 L N 2.650 123.879 121.223 0.011 0.000 2.079 179 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 179 L C 2.684 179.567 176.870 0.022 0.000 1.081 179 L CA 1.888 56.711 54.840 -0.028 0.000 0.752 179 L CB -1.179 40.830 42.059 -0.082 0.000 0.896 179 L HN 0.436 nan 8.230 nan 0.000 0.433 180 R N -0.745 119.804 120.500 0.083 0.000 2.293 180 R HA -0.117 4.221 4.340 -0.003 0.000 0.219 180 R C 1.132 177.460 176.300 0.047 0.000 1.091 180 R CA 1.538 57.692 56.100 0.091 0.000 1.004 180 R CB -0.517 29.828 30.300 0.075 0.000 0.865 180 R HN 0.468 nan 8.270 nan 0.000 0.469 181 E N 0.574 120.793 120.200 0.032 0.000 2.501 181 E HA 0.139 4.487 4.350 -0.003 0.000 0.200 181 E C 0.094 176.708 176.600 0.022 0.000 1.016 181 E CA -0.213 56.203 56.400 0.026 0.000 0.921 181 E CB 0.673 30.389 29.700 0.027 0.000 1.034 181 E HN 0.271 nan 8.360 nan 0.000 0.468 182 R N 1.212 121.717 120.500 0.008 0.000 3.039 182 R HA 0.125 4.463 4.340 -0.003 0.000 0.336 182 R C -0.141 176.152 176.300 -0.012 0.000 1.258 182 R CA 0.033 56.129 56.100 -0.006 0.000 1.125 182 R CB 0.050 30.318 30.300 -0.053 0.000 1.427 182 R HN 0.159 nan 8.270 nan 0.000 0.588 183 E N -0.691 119.511 120.200 0.004 0.000 3.213 183 E HA -0.352 3.996 4.350 -0.003 0.000 0.374 183 E C 0.289 176.885 176.600 -0.007 0.000 1.500 183 E CA 1.693 58.096 56.400 0.004 0.000 1.497 183 E CB -1.220 28.485 29.700 0.007 0.000 1.692 183 E HN 0.261 nan 8.360 nan 0.000 0.494 184 S N 0.356 116.047 115.700 -0.016 0.000 2.583 184 S HA 0.060 4.528 4.470 -0.003 0.000 0.239 184 S C 0.402 174.969 174.600 -0.055 0.000 0.966 184 S CA 0.267 58.454 58.200 -0.023 0.000 0.973 184 S CB 0.130 63.325 63.200 -0.010 0.000 0.794 184 S HN 0.329 nan 8.310 nan 0.000 0.463 185 D N 1.775 122.128 120.400 -0.079 0.000 2.224 185 D HA 0.031 4.669 4.640 -0.003 0.000 0.205 185 D C 1.670 177.873 176.300 -0.163 0.000 0.965 185 D CA 0.615 54.535 54.000 -0.135 0.000 0.852 185 D CB -0.113 40.576 40.800 -0.185 0.000 0.947 185 D HN 0.482 nan 8.370 nan 0.000 0.494 186 I N 0.424 120.908 120.570 -0.144 0.000 2.151 186 I HA -0.305 3.863 4.170 -0.003 0.000 0.243 186 I C 2.166 178.183 176.117 -0.167 0.000 1.080 186 I CA 0.950 62.138 61.300 -0.186 0.000 1.339 186 I CB -0.119 37.807 38.000 -0.123 0.000 1.039 186 I HN 0.026 nan 8.210 nan 0.000 0.409 187 M N -0.595 118.939 119.600 -0.109 0.000 2.254 187 M HA -0.100 4.378 4.480 -0.003 0.000 0.265 187 M C 2.297 178.567 176.300 -0.050 0.000 1.066 187 M CA 1.392 56.640 55.300 -0.086 0.000 1.123 187 M CB -1.188 31.394 32.600 -0.030 0.000 1.388 187 M HN 0.244 nan 8.290 nan 0.000 0.425 188 L N 0.596 121.772 121.223 -0.077 0.000 2.017 188 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 188 L C 2.233 179.009 176.870 -0.157 0.000 1.073 188 L CA 1.843 56.631 54.840 -0.087 0.000 0.745 188 L CB -0.468 41.523 42.059 -0.113 0.000 0.894 188 L HN 0.213 nan 8.230 nan 0.000 0.432 189 M N -1.125 118.321 119.600 -0.257 0.000 2.156 189 M HA -0.109 4.369 4.480 -0.003 0.000 0.264 189 M C 2.324 178.373 176.300 -0.418 0.000 1.067 189 M CA 1.493 56.512 55.300 -0.469 0.000 1.131 189 M CB -0.566 31.789 32.600 -0.409 0.000 1.368 189 M HN 0.450 nan 8.290 nan 0.000 0.416 190 A N 0.294 123.020 122.820 -0.156 0.000 1.908 190 A HA -0.211 4.107 4.320 -0.003 0.000 0.218 190 A C 1.904 179.572 177.584 0.140 0.000 1.181 190 A CA 2.062 54.110 52.037 0.018 0.000 0.627 190 A CB -0.680 18.229 19.000 -0.151 0.000 0.818 190 A HN 0.440 nan 8.150 nan 0.000 0.445 191 E N -1.679 118.601 120.200 0.134 0.000 2.077 191 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 191 E C 1.790 178.309 176.600 -0.134 0.000 0.989 191 E CA 1.499 57.943 56.400 0.074 0.000 0.800 191 E CB -0.365 29.427 29.700 0.154 0.000 0.746 191 E HN 0.753 nan 8.360 nan 0.000 0.452 192 Y N -0.271 119.874 120.300 -0.259 0.000 2.145 192 Y HA -0.232 4.316 4.550 -0.004 0.000 0.286 192 Y C 1.641 177.400 175.900 -0.235 0.000 1.145 192 Y CA 1.757 59.675 58.100 -0.304 0.000 1.148 192 Y CB -0.279 37.910 38.460 -0.451 0.000 0.981 192 Y HN 0.059 nan 8.280 nan 0.000 0.507 193 F N -0.427 119.517 119.950 -0.010 0.000 2.186 193 F HA -0.151 4.374 4.527 -0.003 0.000 0.299 193 F C 2.564 178.242 175.800 -0.203 0.000 1.090 193 F CA 0.406 58.358 58.000 -0.080 0.000 1.307 193 F CB -0.536 38.464 39.000 -0.001 0.000 1.019 193 F HN 0.172 nan 8.300 nan 0.000 0.489 194 A N 0.769 123.505 122.820 -0.140 0.000 1.873 194 A HA -0.132 4.186 4.320 -0.003 0.000 0.215 194 A C 2.112 179.428 177.584 -0.446 0.000 1.186 194 A CA 1.372 53.144 52.037 -0.441 0.000 0.616 194 A CB -0.997 17.285 19.000 -1.197 0.000 0.823 194 A HN 0.364 nan 8.150 nan 0.000 0.442 195 I N -0.186 120.107 120.570 -0.461 0.000 2.163 195 I HA -0.294 3.874 4.170 -0.003 0.000 0.243 195 I C 2.606 178.590 176.117 -0.222 0.000 1.085 195 I CA 1.276 62.406 61.300 -0.282 0.000 1.347 195 I CB -0.304 37.540 38.000 -0.259 0.000 1.044 195 I HN 0.315 nan 8.210 nan 0.000 0.408 196 Q N -0.359 119.271 119.800 -0.284 0.000 2.124 196 Q HA -0.205 4.133 4.340 -0.003 0.000 0.202 196 Q C 2.126 178.073 176.000 -0.088 0.000 0.977 196 Q CA 1.499 57.183 55.803 -0.198 0.000 0.850 196 Q CB -0.599 28.018 28.738 -0.202 0.000 0.901 196 Q HN 0.422 nan 8.270 nan 0.000 0.429 197 M N 0.113 119.674 119.600 -0.065 0.000 2.229 197 M HA -0.073 4.405 4.480 -0.003 0.000 0.264 197 M C 1.988 178.293 176.300 0.009 0.000 1.063 197 M CA 1.089 56.382 55.300 -0.012 0.000 1.114 197 M CB -0.567 32.041 32.600 0.014 0.000 1.387 197 M HN 0.210 nan 8.290 nan 0.000 0.420 198 C N 0.153 119.451 119.300 -0.003 0.000 2.413 198 C HA -0.141 4.317 4.460 -0.003 0.000 0.276 198 C C 2.675 177.675 174.990 0.016 0.000 1.248 198 C CA 0.827 59.866 59.018 0.034 0.000 1.742 198 C CB -1.155 26.622 27.740 0.062 0.000 2.017 198 C HN 0.495 nan 8.230 nan 0.000 0.481 199 R N 0.765 121.257 120.500 -0.014 0.000 2.081 199 R HA -0.102 4.236 4.340 -0.003 0.000 0.235 199 R C 2.009 178.307 176.300 -0.004 0.000 1.131 199 R CA 1.170 57.261 56.100 -0.014 0.000 0.960 199 R CB -0.920 29.359 30.300 -0.034 0.000 0.856 199 R HN 0.691 nan 8.270 nan 0.000 0.436 200 E N 0.876 121.074 120.200 -0.004 0.000 2.106 200 E HA -0.122 4.226 4.350 -0.003 0.000 0.192 200 E C 1.570 178.180 176.600 0.017 0.000 0.984 200 E CA 1.106 57.507 56.400 0.002 0.000 0.806 200 E CB 0.034 29.733 29.700 -0.003 0.000 0.750 200 E HN 0.451 nan 8.360 nan 0.000 0.458 201 I N -2.787 117.804 120.570 0.036 0.000 3.904 201 I HA 0.171 4.339 4.170 -0.003 0.000 0.333 201 I C -0.506 175.637 176.117 0.043 0.000 1.361 201 I CA -0.375 60.958 61.300 0.055 0.000 1.116 201 I CB 0.517 38.581 38.000 0.106 0.000 1.028 201 I HN -0.151 nan 8.210 nan 0.000 0.398 202 K N 1.342 121.759 120.400 0.028 0.000 3.117 202 K HA -0.128 4.190 4.320 -0.003 0.000 0.269 202 K C -0.389 176.224 176.600 0.020 0.000 1.098 202 K CA 0.538 56.836 56.287 0.019 0.000 0.785 202 K CB -2.337 30.172 32.500 0.015 0.000 1.242 202 K HN 0.560 nan 8.250 nan 0.000 0.491 203 L N 1.708 122.949 121.223 0.030 0.000 2.349 203 L HA 0.119 4.457 4.340 -0.003 0.000 0.275 203 L C -0.257 176.626 176.870 0.021 0.000 1.115 203 L CA -1.611 53.247 54.840 0.030 0.000 0.820 203 L CB 0.499 42.592 42.059 0.056 0.000 1.135 203 L HN -0.085 nan 8.230 nan 0.000 0.445 204 P HA -0.047 nan 4.420 nan 0.000 0.221 204 P C -0.183 177.120 177.300 0.006 0.000 1.150 204 P CA 0.839 63.939 63.100 0.000 0.000 0.800 204 P CB 0.594 32.286 31.700 -0.013 0.000 0.787 205 L N -1.938 119.295 121.223 0.015 0.000 2.545 205 L HA 0.452 4.790 4.340 -0.003 0.000 0.258 205 L C -1.387 175.521 176.870 0.063 0.000 0.942 205 L CA -1.224 53.632 54.840 0.025 0.000 0.855 205 L CB 1.942 43.992 42.059 -0.016 0.000 1.374 205 L HN -0.289 nan 8.230 nan 0.000 0.411 206 F N 6.769 126.680 119.950 -0.066 0.000 2.472 206 F HA 0.526 5.051 4.527 -0.003 0.000 0.364 206 F C -1.442 174.296 175.800 -0.104 0.000 1.090 206 F CA -2.048 55.894 58.000 -0.097 0.000 1.188 206 F CB 0.809 39.726 39.000 -0.138 0.000 1.105 206 F HN 0.444 nan 8.300 nan 0.000 0.536 207 P HA 0.227 nan 4.420 nan 0.000 0.249 207 P C 0.228 177.055 177.300 -0.788 0.000 1.229 207 P CA 0.813 63.573 63.100 -0.566 0.000 0.788 207 P CB -0.193 31.346 31.700 -0.267 0.000 1.072 208 G N 0.173 108.000 108.800 -1.621 0.000 2.663 208 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.686 208 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.686 208 G C -1.199 173.247 174.900 -0.756 0.000 1.288 208 G CA -1.025 43.478 45.100 -0.996 0.000 0.836 208 G HN 0.070 nan 8.290 nan 0.000 0.584 209 F N 1.135 121.049 119.950 -0.061 0.000 2.443 209 F HA 0.620 5.145 4.527 -0.003 0.000 0.335 209 F C 1.461 177.259 175.800 -0.004 0.000 1.104 209 F CA 0.058 58.077 58.000 0.032 0.000 1.013 209 F CB 2.144 41.228 39.000 0.140 0.000 1.136 209 F HN 0.777 nan 8.300 nan 0.000 0.470 210 T N -1.647 113.009 114.554 0.170 0.000 2.766 210 T HA 0.097 4.445 4.350 -0.003 0.000 0.295 210 T C 1.060 175.827 174.700 0.111 0.000 1.024 210 T CA -0.457 61.704 62.100 0.102 0.000 1.018 210 T CB 1.067 69.973 68.868 0.063 0.000 1.002 210 T HN 0.687 nan 8.240 nan 0.000 0.532 211 E N 0.177 120.421 120.200 0.073 0.000 2.077 211 E HA -0.156 4.192 4.350 -0.003 0.000 0.193 211 E C 2.343 178.974 176.600 0.052 0.000 0.989 211 E CA 1.337 57.772 56.400 0.059 0.000 0.800 211 E CB -0.227 29.499 29.700 0.043 0.000 0.746 211 E HN 0.690 nan 8.360 nan 0.000 0.452 212 R N -0.259 120.270 120.500 0.047 0.000 2.083 212 R HA -0.180 4.158 4.340 -0.003 0.000 0.237 212 R C 2.163 178.491 176.300 0.046 0.000 1.137 212 R CA 1.570 57.694 56.100 0.039 0.000 0.951 212 R CB -0.435 29.884 30.300 0.032 0.000 0.851 212 R HN 0.255 nan 8.270 nan 0.000 0.434 213 A N 1.066 123.930 122.820 0.073 0.000 1.902 213 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 213 A C 2.197 179.792 177.584 0.019 0.000 1.181 213 A CA 1.540 53.628 52.037 0.086 0.000 0.623 213 A CB -0.430 18.698 19.000 0.213 0.000 0.818 213 A HN 0.386 nan 8.150 nan 0.000 0.443 214 R N -0.625 119.888 120.500 0.022 0.000 2.081 214 R HA -0.139 4.199 4.340 -0.003 0.000 0.235 214 R C 2.301 178.608 176.300 0.012 0.000 1.131 214 R CA 1.491 57.578 56.100 -0.022 0.000 0.960 214 R CB -0.312 30.001 30.300 0.021 0.000 0.856 214 R HN 0.788 nan 8.270 nan 0.000 0.436 215 E N 0.097 120.313 120.200 0.028 0.000 2.077 215 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 215 E C 1.426 178.050 176.600 0.039 0.000 0.989 215 E CA 1.693 58.113 56.400 0.033 0.000 0.800 215 E CB 0.129 29.846 29.700 0.027 0.000 0.746 215 E HN 0.242 nan 8.360 nan 0.000 0.452 216 T N 1.648 116.220 114.554 0.030 0.000 2.652 216 T HA -0.185 4.163 4.350 -0.003 0.000 0.267 216 T C 1.934 176.680 174.700 0.075 0.000 1.039 216 T CA 1.501 63.614 62.100 0.021 0.000 1.153 216 T CB -0.331 68.537 68.868 -0.000 0.000 0.863 216 T HN 0.151 nan 8.240 nan 0.000 0.428 217 L N 0.234 121.529 121.223 0.119 0.000 2.012 217 L HA -0.076 4.262 4.340 -0.003 0.000 0.210 217 L C 2.437 179.540 176.870 0.389 0.000 1.073 217 L CA 1.297 56.322 54.840 0.308 0.000 0.748 217 L CB -0.547 41.572 42.059 0.100 0.000 0.891 217 L HN 0.247 nan 8.230 nan 0.000 0.431 218 L N -0.825 120.514 121.223 0.193 0.000 2.341 218 L HA -0.046 4.292 4.340 -0.003 0.000 0.214 218 L C 1.691 178.649 176.870 0.147 0.000 1.115 218 L CA 0.385 55.329 54.840 0.172 0.000 0.820 218 L CB -0.323 41.786 42.059 0.084 0.000 0.944 218 L HN 0.269 nan 8.230 nan 0.000 0.452 219 N N -1.383 117.385 118.700 0.112 0.000 2.392 219 N HA -0.063 4.675 4.740 -0.003 0.000 0.177 219 N C 0.172 175.710 175.510 0.045 0.000 1.066 219 N CA 0.125 53.215 53.050 0.065 0.000 0.895 219 N CB 0.050 38.563 38.487 0.043 0.000 0.988 219 N HN 0.138 nan 8.380 nan 0.000 0.457 220 Y N 1.469 121.676 120.300 -0.155 0.000 2.346 220 Y HA 0.146 4.694 4.550 -0.004 0.000 0.330 220 Y C 1.594 177.247 175.900 -0.412 0.000 1.178 220 Y CA -0.657 57.201 58.100 -0.404 0.000 1.331 220 Y CB 0.705 38.696 38.460 -0.781 0.000 1.253 220 Y HN -0.181 nan 8.280 nan 0.000 0.529 221 R N 3.621 123.585 120.500 -0.894 0.000 2.189 221 R HA -0.072 4.266 4.340 -0.003 0.000 0.223 221 R C -0.403 175.567 176.300 -0.550 0.000 1.092 221 R CA 1.197 56.944 56.100 -0.589 0.000 0.989 221 R CB -0.281 29.749 30.300 -0.451 0.000 0.876 221 R HN 0.889 nan 8.270 nan 0.000 0.457 222 W N -1.115 119.613 121.300 -0.953 0.000 6.190 222 W HA -0.148 4.510 4.660 -0.004 0.000 0.423 222 W C -1.613 174.768 176.519 -0.230 0.000 1.680 222 W CA -0.210 56.893 57.345 -0.403 0.000 1.036 222 W CB -1.139 28.249 29.460 -0.121 0.000 2.908 222 W HN 0.228 nan 8.180 nan 0.000 1.429 223 P HA -0.181 nan 4.420 nan 0.000 0.218 223 P C 1.596 178.941 177.300 0.075 0.000 1.148 223 P CA 2.581 65.671 63.100 -0.016 0.000 0.822 223 P CB 0.082 31.763 31.700 -0.032 0.000 0.784 224 G N -1.740 107.150 108.800 0.150 0.000 3.189 224 G HA2 0.036 3.994 3.960 -0.003 0.000 0.225 224 G HA3 0.036 3.994 3.960 -0.003 0.000 0.225 224 G C 0.630 175.624 174.900 0.155 0.000 1.159 224 G CA -0.197 44.995 45.100 0.153 0.000 0.763 224 G HN 0.148 nan 8.290 nan 0.000 0.549 225 N N -0.044 118.768 118.700 0.187 0.000 1.149 225 N HA -0.275 4.463 4.740 -0.003 0.000 0.118 225 N C 1.460 176.983 175.510 0.022 0.000 0.756 225 N CA 1.918 55.034 53.050 0.110 0.000 0.861 225 N CB -0.968 37.556 38.487 0.061 0.000 1.099 225 N HN 0.149 nan 8.380 nan 0.000 0.597 226 I N 1.452 122.009 120.570 -0.021 0.000 2.439 226 I HA -0.123 4.045 4.170 -0.003 0.000 0.251 226 I C 2.776 178.847 176.117 -0.076 0.000 1.139 226 I CA 0.894 62.165 61.300 -0.047 0.000 1.438 226 I CB -0.296 37.701 38.000 -0.006 0.000 1.085 226 I HN 0.371 nan 8.210 nan 0.000 0.427 227 R N 1.185 121.666 120.500 -0.033 0.000 2.081 227 R HA -0.221 4.117 4.340 -0.003 0.000 0.235 227 R C 2.255 178.538 176.300 -0.029 0.000 1.131 227 R CA 1.782 57.854 56.100 -0.048 0.000 0.960 227 R CB -0.114 30.190 30.300 0.007 0.000 0.856 227 R HN 0.377 nan 8.270 nan 0.000 0.436 228 E N 0.114 120.359 120.200 0.075 0.000 2.072 228 E HA -0.199 4.149 4.350 -0.003 0.000 0.191 228 E C 1.996 178.717 176.600 0.202 0.000 0.985 228 E CA 0.926 57.452 56.400 0.209 0.000 0.801 228 E CB -0.035 29.906 29.700 0.401 0.000 0.750 228 E HN 0.230 nan 8.360 nan 0.000 0.452 229 L N 1.868 123.070 121.223 -0.035 0.000 2.012 229 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 229 L C 2.361 179.120 176.870 -0.184 0.000 1.073 229 L CA 2.096 56.721 54.840 -0.358 0.000 0.748 229 L CB -0.560 41.141 42.059 -0.596 0.000 0.891 229 L HN 0.007 nan 8.230 nan 0.000 0.431 230 K N -0.691 119.465 120.400 -0.405 0.000 2.044 230 K HA -0.288 4.030 4.320 -0.003 0.000 0.210 230 K C 2.125 178.564 176.600 -0.267 0.000 1.049 230 K CA 2.011 57.871 56.287 -0.712 0.000 0.927 230 K CB -0.273 31.586 32.500 -1.068 0.000 0.713 230 K HN 0.429 nan 8.250 nan 0.000 0.443 231 N N 0.009 118.627 118.700 -0.135 0.000 2.106 231 N HA -0.131 4.607 4.740 -0.003 0.000 0.188 231 N C 1.621 177.150 175.510 0.032 0.000 1.029 231 N CA 1.414 54.440 53.050 -0.041 0.000 0.848 231 N CB -0.123 38.363 38.487 -0.003 0.000 1.007 231 N HN 0.027 nan 8.380 nan 0.000 0.423 232 V N -0.107 119.872 119.914 0.108 0.000 2.287 232 V HA -0.207 3.911 4.120 -0.003 0.000 0.248 232 V C 2.304 178.490 176.094 0.152 0.000 1.053 232 V CA 1.500 63.898 62.300 0.164 0.000 1.027 232 V CB -0.557 31.468 31.823 0.336 0.000 0.646 232 V HN 0.182 nan 8.190 nan 0.000 0.447 233 V N -0.341 119.660 119.914 0.144 0.000 2.343 233 V HA -0.250 3.868 4.120 -0.003 0.000 0.247 233 V C 2.411 178.588 176.094 0.138 0.000 1.051 233 V CA 2.012 64.419 62.300 0.179 0.000 1.036 233 V CB -0.639 31.311 31.823 0.212 0.000 0.654 233 V HN 0.619 nan 8.190 nan 0.000 0.451 234 E N 0.003 120.249 120.200 0.076 0.000 2.058 234 E HA -0.283 4.065 4.350 -0.003 0.000 0.194 234 E C 2.429 179.101 176.600 0.120 0.000 0.997 234 E CA 1.578 58.018 56.400 0.066 0.000 0.801 234 E CB -0.254 29.449 29.700 0.004 0.000 0.746 234 E HN 0.482 nan 8.360 nan 0.000 0.450 235 R N 0.817 121.384 120.500 0.111 0.000 2.081 235 R HA -0.128 4.210 4.340 -0.003 0.000 0.235 235 R C 2.326 178.748 176.300 0.203 0.000 1.131 235 R CA 1.771 57.971 56.100 0.166 0.000 0.960 235 R CB -0.081 30.279 30.300 0.100 0.000 0.856 235 R HN -0.012 nan 8.270 nan 0.000 0.436 236 S N 0.152 115.950 115.700 0.164 0.000 2.356 236 S HA -0.109 4.359 4.470 -0.003 0.000 0.223 236 S C 1.964 176.673 174.600 0.182 0.000 1.032 236 S CA 1.388 59.686 58.200 0.164 0.000 1.005 236 S CB -0.188 63.124 63.200 0.187 0.000 0.867 236 S HN 0.182 nan 8.310 nan 0.000 0.449 237 V N 1.095 121.127 119.914 0.197 0.000 2.287 237 V HA -0.218 3.900 4.120 -0.003 0.000 0.248 237 V C 2.049 178.267 176.094 0.206 0.000 1.053 237 V CA 2.085 64.511 62.300 0.210 0.000 1.027 237 V CB -0.860 31.057 31.823 0.157 0.000 0.646 237 V HN 0.612 nan 8.190 nan 0.000 0.447 238 Y N 1.431 121.789 120.300 0.096 0.000 2.145 238 Y HA -0.213 4.335 4.550 -0.003 0.000 0.286 238 Y C 2.679 178.623 175.900 0.074 0.000 1.145 238 Y CA 1.715 59.855 58.100 0.067 0.000 1.148 238 Y CB -0.390 38.092 38.460 0.037 0.000 0.981 238 Y HN 0.055 nan 8.280 nan 0.000 0.507 239 R N -1.103 119.244 120.500 -0.255 0.000 2.092 239 R HA -0.182 4.156 4.340 -0.003 0.000 0.231 239 R C 2.160 178.376 176.300 -0.140 0.000 1.119 239 R CA 1.495 57.404 56.100 -0.318 0.000 0.970 239 R CB -0.704 29.557 30.300 -0.066 0.000 0.864 239 R HN 0.493 nan 8.270 nan 0.000 0.440 240 H N -0.170 118.841 119.070 -0.097 0.000 2.276 240 H HA -0.045 4.509 4.556 -0.003 0.000 0.301 240 H C 1.157 176.452 175.328 -0.055 0.000 1.073 240 H CA 1.978 58.002 56.048 -0.040 0.000 1.311 240 H CB -0.397 29.383 29.762 0.030 0.000 1.379 240 H HN 0.387 nan 8.280 nan 0.000 0.494 241 G N -0.350 108.421 108.800 -0.048 0.000 2.179 241 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.257 241 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.257 241 G C 0.309 175.130 174.900 -0.132 0.000 1.010 241 G CA 1.022 46.061 45.100 -0.102 0.000 0.736 241 G HN 0.829 nan 8.290 nan 0.000 0.513 242 T N -2.001 112.432 114.554 -0.202 0.000 2.932 242 T HA 0.606 4.954 4.350 -0.003 0.000 0.318 242 T C 0.902 175.564 174.700 -0.063 0.000 1.265 242 T CA 0.592 62.594 62.100 -0.163 0.000 1.036 242 T CB 1.490 70.229 68.868 -0.214 0.000 1.209 242 T HN 0.263 nan 8.240 nan 0.000 0.484 243 S N 1.793 117.465 115.700 -0.047 0.000 2.556 243 S HA 0.089 4.557 4.470 -0.003 0.000 0.216 243 S C 1.096 175.630 174.600 -0.109 0.000 0.970 243 S CA -0.141 58.031 58.200 -0.046 0.000 0.912 243 S CB 0.075 63.248 63.200 -0.045 0.000 0.790 243 S HN 0.689 nan 8.310 nan 0.000 0.504 244 D N 0.653 120.954 120.400 -0.165 0.000 2.269 244 D HA 0.048 4.686 4.640 -0.003 0.000 0.208 244 D C -0.346 175.598 176.300 -0.594 0.000 0.963 244 D CA 1.096 54.856 54.000 -0.400 0.000 0.864 244 D CB 0.172 40.653 40.800 -0.531 0.000 0.936 244 D HN 0.417 nan 8.370 nan 0.000 0.505 245 Y N -0.964 119.334 120.300 -0.003 0.000 2.513 245 Y HA 0.292 4.840 4.550 -0.003 0.000 0.340 245 Y C -2.189 173.774 175.900 0.105 0.000 1.055 245 Y CA -2.455 55.668 58.100 0.039 0.000 1.020 245 Y CB 2.051 40.553 38.460 0.069 0.000 1.301 245 Y HN -0.270 nan 8.280 nan 0.000 0.453 246 P HA 0.027 nan 4.420 nan 0.000 0.269 246 P C -0.541 176.643 177.300 -0.193 0.000 1.215 246 P CA -0.173 62.881 63.100 -0.078 0.000 0.780 246 P CB 1.391 33.044 31.700 -0.078 0.000 0.898 247 L N 2.085 123.028 121.223 -0.466 0.000 2.361 247 L HA 0.059 4.397 4.340 -0.003 0.000 0.278 247 L C 0.960 177.736 176.870 -0.158 0.000 1.113 247 L CA 0.419 54.874 54.840 -0.642 0.000 0.849 247 L CB 0.190 42.026 42.059 -0.372 0.000 1.155 247 L HN 0.345 nan 8.230 nan 0.000 0.452 248 D N 1.545 121.875 120.400 -0.117 0.000 2.470 248 D HA 0.019 4.657 4.640 -0.003 0.000 0.238 248 D C -0.274 176.049 176.300 0.038 0.000 1.054 248 D CA 0.125 54.130 54.000 0.008 0.000 0.896 248 D CB 0.541 41.347 40.800 0.010 0.000 1.118 248 D HN 0.478 nan 8.370 nan 0.000 0.497 249 D N 0.813 121.231 120.400 0.030 0.000 2.412 249 D HA 0.178 4.816 4.640 -0.003 0.000 0.224 249 D C -0.672 175.667 176.300 0.065 0.000 1.093 249 D CA -0.444 53.581 54.000 0.041 0.000 0.850 249 D CB 0.504 41.327 40.800 0.038 0.000 1.046 249 D HN 0.023 nan 8.370 nan 0.000 0.507 250 I N 5.153 125.761 120.570 0.063 0.000 2.312 250 I HA 0.168 4.336 4.170 -0.003 0.000 0.291 250 I C 0.213 176.341 176.117 0.019 0.000 1.031 250 I CA -0.587 60.758 61.300 0.076 0.000 1.293 250 I CB 1.032 39.077 38.000 0.075 0.000 1.403 250 I HN 0.315 nan 8.210 nan 0.000 0.484 251 I N 7.845 128.435 120.570 0.033 0.000 2.257 251 I HA 0.181 4.349 4.170 -0.003 0.000 0.290 251 I C 1.448 177.540 176.117 -0.042 0.000 1.137 251 I CA -0.016 61.281 61.300 -0.006 0.000 1.255 251 I CB 0.264 38.274 38.000 0.018 0.000 1.485 251 I HN 0.543 nan 8.210 nan 0.000 0.534 252 I N 2.047 122.535 120.570 -0.136 0.000 2.252 252 I HA -0.168 4.000 4.170 -0.003 0.000 0.245 252 I C 0.833 176.863 176.117 -0.145 0.000 1.102 252 I CA 1.471 62.621 61.300 -0.251 0.000 1.385 252 I CB 0.107 37.742 38.000 -0.609 0.000 1.064 252 I HN 0.441 nan 8.210 nan 0.000 0.414 253 D N 0.854 121.191 120.400 -0.105 0.000 2.461 253 D HA 0.174 4.812 4.640 -0.003 0.000 0.240 253 D C -1.866 174.408 176.300 -0.044 0.000 1.094 253 D CA -2.373 51.613 54.000 -0.023 0.000 0.868 253 D CB 1.459 42.265 40.800 0.011 0.000 1.062 253 D HN -0.015 nan 8.370 nan 0.000 0.530 254 P HA 0.059 nan 4.420 nan 0.000 0.245 254 P C 0.975 178.089 177.300 -0.310 0.000 1.206 254 P CA 0.159 63.105 63.100 -0.255 0.000 0.781 254 P CB -0.003 31.466 31.700 -0.385 0.000 0.994 255 F N 0.582 120.533 119.950 0.002 0.000 2.710 255 F HA 0.128 4.654 4.527 -0.002 0.000 0.298 255 F C 2.232 178.032 175.800 -0.001 0.000 1.137 255 F CA 0.474 58.476 58.000 0.003 0.000 1.444 255 F CB -0.258 38.743 39.000 0.002 0.000 1.111 255 F HN -0.160 nan 8.300 nan 0.000 0.580 256 K N 0.565 121.045 120.400 0.133 0.000 1.975 256 K HA 0.088 4.406 4.320 -0.003 0.000 0.210 256 K C 2.314 178.941 176.600 0.045 0.000 1.041 256 K CA 1.753 58.084 56.287 0.074 0.000 0.942 256 K CB -0.195 32.329 32.500 0.039 0.000 0.729 256 K HN 0.208 nan 8.250 nan 0.000 0.439 257 R N -0.044 120.466 120.500 0.017 0.000 2.624 257 R HA 0.258 4.596 4.340 -0.003 0.000 0.176 257 R C 0.820 177.112 176.300 -0.013 0.000 0.956 257 R CA 0.860 56.963 56.100 0.005 0.000 1.723 257 R CB 0.180 30.484 30.300 0.006 0.000 1.693 257 R HN 0.353 nan 8.270 nan 0.000 0.520 258 R N 0.000 120.486 120.500 -0.023 0.000 2.786 258 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 258 R CA 0.000 nan 56.100 nan 0.000 0.921 258 R CB 0.000 nan 30.300 nan 0.000 0.687 258 R HN 0.000 nan 8.270 nan 0.000 0.535