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 2gfe_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANKTVVVTTI LESPYVMMKK NHEMLEGNER YEGYCVDLAA EIAKHCGFKY DATA SEQUENCE KLTIVGDGKY GARDEDTKIW NGMVGELVYG KADIAIAPLT ITLVREEVID DATA SEQUENCE FSKPFMSLGI SIMIKKGTPI ESAEDLSKQT EIAYGTLDDG STKEFFRRSK DATA SEQUENCE IAVFDKMWTY MRSAEPSVFV RTTAEGVARV RKSKGKYAYL LESTMNEYIE DATA SEQUENCE QRKPcDTMKV GGNLDSKGYG IATPKGSSLG NAVNLAVLKL NEQGLLDKLK DATA SEQUENCE NKWWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 N N 1.548 120.260 118.700 0.020 0.000 2.492 3 N HA 0.400 5.140 4.740 0.000 0.000 0.260 3 N C -0.528 174.997 175.510 0.024 0.000 1.215 3 N CA 0.354 53.421 53.050 0.027 0.000 0.923 3 N CB 0.886 39.403 38.487 0.049 0.000 1.092 3 N HN 0.442 nan 8.380 nan 0.000 0.448 4 K N 0.108 120.519 120.400 0.017 0.000 2.350 4 K HA 0.405 4.725 4.320 0.000 0.000 0.241 4 K C -0.624 175.990 176.600 0.023 0.000 0.994 4 K CA -0.645 55.651 56.287 0.014 0.000 0.839 4 K CB 1.318 33.817 32.500 -0.002 0.000 1.244 4 K HN 0.498 nan 8.250 nan 0.000 0.443 5 T N 0.964 115.535 114.554 0.028 0.000 2.867 5 T HA 0.113 4.463 4.350 0.000 0.000 0.297 5 T C -0.148 174.565 174.700 0.021 0.000 0.989 5 T CA -0.298 61.831 62.100 0.048 0.000 1.159 5 T CB 0.129 69.017 68.868 0.033 0.000 0.928 5 T HN 0.134 nan 8.240 nan 0.000 0.538 6 V N 5.196 125.129 119.914 0.032 0.000 2.488 6 V HA 0.121 4.241 4.120 0.000 0.000 0.277 6 V C 0.459 176.559 176.094 0.010 0.000 1.046 6 V CA -0.516 61.737 62.300 -0.079 0.000 0.986 6 V CB 1.171 32.776 31.823 -0.364 0.000 0.989 6 V HN 0.661 nan 8.190 nan 0.000 0.475 7 V N 6.818 126.714 119.914 -0.029 0.000 2.389 7 V HA 0.206 4.326 4.120 0.000 0.000 0.264 7 V C 0.163 176.250 176.094 -0.012 0.000 1.049 7 V CA -0.255 62.045 62.300 0.001 0.000 0.932 7 V CB 1.301 33.115 31.823 -0.015 0.000 1.011 7 V HN 0.610 nan 8.190 nan 0.000 0.475 8 V N 4.488 124.424 119.914 0.037 0.000 2.407 8 V HA 0.358 4.478 4.120 0.000 0.000 0.278 8 V C 0.480 176.561 176.094 -0.022 0.000 1.037 8 V CA -0.179 62.127 62.300 0.010 0.000 0.900 8 V CB 1.718 33.583 31.823 0.069 0.000 0.983 8 V HN 0.896 nan 8.190 nan 0.000 0.459 9 T N 3.748 118.270 114.554 -0.054 0.000 2.829 9 T HA 0.625 4.975 4.350 0.000 0.000 0.282 9 T C -0.269 174.372 174.700 -0.098 0.000 0.990 9 T CA 0.015 62.072 62.100 -0.073 0.000 1.028 9 T CB 1.346 70.172 68.868 -0.069 0.000 0.951 9 T HN 0.935 nan 8.240 nan 0.000 0.460 10 T N 3.470 117.944 114.554 -0.134 0.000 2.681 10 T HA 0.692 5.042 4.350 0.000 0.000 0.296 10 T C -1.685 172.891 174.700 -0.207 0.000 1.157 10 T CA -0.673 61.328 62.100 -0.165 0.000 1.025 10 T CB 1.191 69.959 68.868 -0.167 0.000 1.441 10 T HN 0.681 nan 8.240 nan 0.000 0.504 11 I N 1.326 121.757 120.570 -0.232 0.000 2.730 11 I HA 0.533 4.703 4.170 0.000 0.000 0.298 11 I C -1.060 174.953 176.117 -0.174 0.000 1.089 11 I CA -1.325 59.826 61.300 -0.247 0.000 1.041 11 I CB 1.761 39.502 38.000 -0.432 0.000 1.235 11 I HN 0.579 nan 8.210 nan 0.000 0.423 12 L N 5.974 127.123 121.223 -0.124 0.000 2.462 12 L HA 0.268 4.608 4.340 0.000 0.000 0.283 12 L C -0.650 176.210 176.870 -0.017 0.000 1.166 12 L CA 0.323 55.128 54.840 -0.060 0.000 0.964 12 L CB -0.308 41.741 42.059 -0.016 0.000 1.294 12 L HN 0.476 nan 8.230 nan 0.000 0.449 13 E N 1.908 122.110 120.200 0.003 0.000 2.281 13 E HA 0.281 4.631 4.350 0.000 0.000 0.266 13 E C -0.995 175.633 176.600 0.046 0.000 0.893 13 E CA -0.371 56.078 56.400 0.081 0.000 0.798 13 E CB 1.487 31.275 29.700 0.147 0.000 1.245 13 E HN 0.308 nan 8.360 nan 0.000 0.410 14 S N 5.780 121.453 115.700 -0.045 0.000 2.564 14 S HA 0.259 4.730 4.470 0.000 0.000 0.278 14 S C -1.889 172.233 174.600 -0.798 0.000 1.333 14 S CA -0.804 57.199 58.200 -0.330 0.000 1.048 14 S CB 0.936 64.054 63.200 -0.137 0.000 0.900 14 S HN 0.516 nan 8.310 nan 0.000 0.505 15 P HA 0.210 nan 4.420 nan 0.000 0.262 15 P C -0.144 176.620 177.300 -0.894 0.000 1.651 15 P CA -0.101 62.328 63.100 -1.120 0.000 1.119 15 P CB -0.019 30.877 31.700 -1.340 0.000 1.552 16 Y N 0.127 120.167 120.300 -0.434 0.000 2.153 16 Y HA 0.010 4.560 4.550 0.000 0.000 0.289 16 Y C 1.424 177.148 175.900 -0.294 0.000 1.127 16 Y CA 1.107 59.059 58.100 -0.247 0.000 1.131 16 Y CB -0.146 38.251 38.460 -0.105 0.000 0.995 16 Y HN -0.234 nan 8.280 nan 0.000 0.505 17 V N 1.223 121.074 119.914 -0.104 0.000 2.612 17 V HA 0.363 4.483 4.120 0.000 0.000 0.301 17 V C -0.714 175.323 176.094 -0.095 0.000 1.059 17 V CA -0.920 61.298 62.300 -0.136 0.000 0.886 17 V CB 1.727 33.460 31.823 -0.150 0.000 1.007 17 V HN 0.076 nan 8.190 nan 0.000 0.426 18 M N 4.715 124.282 119.600 -0.055 0.000 2.501 18 M HA 0.617 5.097 4.480 0.000 0.000 0.293 18 M C -0.755 175.616 176.300 0.118 0.000 1.192 18 M CA -0.813 54.495 55.300 0.014 0.000 0.886 18 M CB 2.462 35.037 32.600 -0.042 0.000 1.710 18 M HN 0.622 nan 8.290 nan 0.000 0.457 19 M N 2.923 122.597 119.600 0.122 0.000 2.188 19 M HA 0.296 4.776 4.480 0.000 0.000 0.354 19 M C -0.681 175.596 176.300 -0.039 0.000 1.342 19 M CA 0.360 55.696 55.300 0.060 0.000 1.117 19 M CB 0.263 32.902 32.600 0.065 0.000 1.670 19 M HN 0.418 nan 8.290 nan 0.000 0.466 20 K N 3.847 124.138 120.400 -0.181 0.000 2.382 20 K HA 0.052 4.372 4.320 0.000 0.000 0.275 20 K C -0.219 176.300 176.600 -0.134 0.000 1.009 20 K CA -0.128 55.977 56.287 -0.304 0.000 0.970 20 K CB 0.390 32.351 32.500 -0.898 0.000 0.934 20 K HN 0.621 nan 8.250 nan 0.000 0.479 21 K N 2.723 123.110 120.400 -0.023 0.000 2.511 21 K HA -0.170 4.150 4.320 0.000 0.000 0.280 21 K C -0.281 176.458 176.600 0.232 0.000 1.008 21 K CA 0.406 56.744 56.287 0.084 0.000 1.050 21 K CB 0.121 32.663 32.500 0.070 0.000 0.889 21 K HN 0.582 nan 8.250 nan 0.000 0.484 22 N N 2.578 121.372 118.700 0.158 0.000 2.741 22 N HA -0.196 4.544 4.740 0.000 0.000 0.250 22 N C -0.708 174.863 175.510 0.102 0.000 1.115 22 N CA 1.025 54.144 53.050 0.116 0.000 0.724 22 N CB -1.328 37.196 38.487 0.063 0.000 1.090 22 N HN 0.639 nan 8.380 nan 0.000 0.558 23 H N -0.369 118.673 119.070 -0.046 0.000 2.652 23 H HA 0.200 4.757 4.556 0.000 0.000 0.274 23 H C 1.272 176.544 175.328 -0.093 0.000 1.021 23 H CA 0.099 56.102 56.048 -0.077 0.000 1.187 23 H CB 0.528 30.223 29.762 -0.111 0.000 1.505 23 H HN 0.203 nan 8.280 nan 0.000 0.530 24 E N 0.287 120.508 120.200 0.036 0.000 2.171 24 E HA -0.178 4.172 4.350 0.000 0.000 0.197 24 E C 1.204 177.794 176.600 -0.016 0.000 0.997 24 E CA 1.325 57.726 56.400 0.002 0.000 0.810 24 E CB -0.114 29.593 29.700 0.013 0.000 0.738 24 E HN 0.502 nan 8.360 nan 0.000 0.467 25 M N -0.168 119.415 119.600 -0.028 0.000 2.495 25 M HA 0.138 4.618 4.480 0.000 0.000 0.237 25 M C 0.246 176.515 176.300 -0.051 0.000 1.131 25 M CA 0.023 55.302 55.300 -0.036 0.000 1.032 25 M CB 0.372 32.950 32.600 -0.036 0.000 1.513 25 M HN -0.005 nan 8.290 nan 0.000 0.488 26 L N 0.706 121.888 121.223 -0.069 0.000 2.543 26 L HA 0.263 4.603 4.340 0.000 0.000 0.231 26 L C 0.449 177.286 176.870 -0.055 0.000 1.194 26 L CA -0.326 54.468 54.840 -0.076 0.000 0.823 26 L CB 0.532 42.528 42.059 -0.107 0.000 1.374 26 L HN 0.199 nan 8.230 nan 0.000 0.507 27 E N -0.831 119.342 120.200 -0.046 0.000 2.393 27 E HA 0.679 5.029 4.350 0.000 0.000 0.273 27 E C -0.482 176.102 176.600 -0.026 0.000 0.918 27 E CA -0.681 55.700 56.400 -0.032 0.000 0.773 27 E CB 2.230 31.918 29.700 -0.020 0.000 1.275 27 E HN 0.740 nan 8.360 nan 0.000 0.451 28 G N 1.614 110.410 108.800 -0.007 0.000 2.685 28 G HA2 -0.249 3.711 3.960 0.000 0.000 0.387 28 G HA3 -0.249 3.711 3.960 0.000 0.000 0.387 28 G C -0.023 174.895 174.900 0.029 0.000 1.324 28 G CA -0.119 44.983 45.100 0.003 0.000 0.878 28 G HN 0.539 nan 8.290 nan 0.000 0.527 29 N N 0.270 118.993 118.700 0.039 0.000 2.381 29 N HA -0.063 4.677 4.740 0.000 0.000 0.182 29 N C 1.842 177.408 175.510 0.094 0.000 1.025 29 N CA 1.128 54.250 53.050 0.121 0.000 0.888 29 N CB -0.121 38.387 38.487 0.036 0.000 0.965 29 N HN 0.628 nan 8.380 nan 0.000 0.438 30 E N 1.523 121.741 120.200 0.029 0.000 2.333 30 E HA -0.111 4.239 4.350 0.000 0.000 0.198 30 E C 1.298 177.900 176.600 0.003 0.000 1.007 30 E CA 0.442 56.864 56.400 0.037 0.000 0.845 30 E CB 0.113 29.843 29.700 0.049 0.000 0.766 30 E HN 0.384 nan 8.360 nan 0.000 0.507 31 R N -0.885 119.535 120.500 -0.133 0.000 2.148 31 R HA -0.085 4.255 4.340 0.000 0.000 0.227 31 R C 0.317 176.312 176.300 -0.509 0.000 1.103 31 R CA 0.737 56.637 56.100 -0.334 0.000 0.983 31 R CB 0.008 29.919 30.300 -0.649 0.000 0.874 31 R HN 0.071 nan 8.270 nan 0.000 0.451 32 Y N 0.491 120.780 120.300 -0.018 0.000 2.496 32 Y HA 0.288 4.838 4.550 0.000 0.000 0.331 32 Y C 0.182 176.049 175.900 -0.055 0.000 1.140 32 Y CA -1.367 56.705 58.100 -0.047 0.000 1.166 32 Y CB 1.210 39.654 38.460 -0.027 0.000 1.249 32 Y HN 0.013 nan 8.280 nan 0.000 0.479 33 E N -0.009 120.240 120.200 0.081 0.000 2.413 33 E HA 0.824 5.174 4.350 0.000 0.000 0.277 33 E C -0.748 175.651 176.600 -0.334 0.000 0.958 33 E CA -1.200 55.193 56.400 -0.012 0.000 0.779 33 E CB 2.580 32.346 29.700 0.109 0.000 1.278 33 E HN 0.899 nan 8.360 nan 0.000 0.456 34 G N 0.096 108.410 108.800 -0.811 0.000 2.361 34 G HA2 -0.128 3.832 3.960 0.000 0.000 0.331 34 G HA3 -0.128 3.832 3.960 0.000 0.000 0.331 34 G C -0.624 173.498 174.900 -1.295 0.000 1.324 34 G CA -0.323 43.802 45.100 -1.624 0.000 0.984 34 G HN 0.615 nan 8.290 nan 0.000 0.586 35 Y N -0.088 119.377 120.300 -1.392 0.000 2.128 35 Y HA -0.125 4.425 4.550 0.000 0.000 0.284 35 Y C 2.953 178.761 175.900 -0.153 0.000 1.154 35 Y CA 3.089 60.890 58.100 -0.498 0.000 1.149 35 Y CB -0.376 38.027 38.460 -0.095 0.000 0.976 35 Y HN 0.551 nan 8.280 nan 0.000 0.505 36 C N -1.050 118.326 119.300 0.127 0.000 2.448 36 C HA -0.041 4.419 4.460 0.000 0.000 0.280 36 C C 2.737 177.673 174.990 -0.089 0.000 1.398 36 C CA 0.744 59.792 59.018 0.049 0.000 1.774 36 C CB -1.123 26.684 27.740 0.111 0.000 1.888 36 C HN 0.494 nan 8.230 nan 0.000 0.519 37 V N 1.040 120.890 119.914 -0.108 0.000 2.379 37 V HA -0.156 3.964 4.120 0.000 0.000 0.245 37 V C 2.091 178.173 176.094 -0.020 0.000 1.044 37 V CA 2.067 64.345 62.300 -0.037 0.000 1.036 37 V CB -0.584 31.232 31.823 -0.011 0.000 0.664 37 V HN 0.434 nan 8.190 nan 0.000 0.453 38 D N -0.050 120.324 120.400 -0.043 0.000 2.144 38 D HA -0.125 4.515 4.640 0.000 0.000 0.200 38 D C 1.941 178.174 176.300 -0.112 0.000 0.978 38 D CA 0.985 54.979 54.000 -0.010 0.000 0.833 38 D CB -0.243 40.604 40.800 0.079 0.000 0.961 38 D HN 0.316 nan 8.370 nan 0.000 0.470 39 L N 1.022 122.108 121.223 -0.230 0.000 2.017 39 L HA -0.063 4.277 4.340 0.000 0.000 0.208 39 L C 2.117 178.852 176.870 -0.224 0.000 1.073 39 L CA 1.757 56.430 54.840 -0.279 0.000 0.745 39 L CB -0.868 40.949 42.059 -0.403 0.000 0.894 39 L HN -0.026 nan 8.230 nan 0.000 0.432 40 A N -0.449 122.240 122.820 -0.217 0.000 1.908 40 A HA -0.154 4.166 4.320 0.000 0.000 0.218 40 A C 2.462 179.802 177.584 -0.408 0.000 1.181 40 A CA 1.993 53.838 52.037 -0.319 0.000 0.627 40 A CB -1.217 17.605 19.000 -0.295 0.000 0.818 40 A HN 0.592 nan 8.150 nan 0.000 0.445 41 A N -0.632 122.088 122.820 -0.167 0.000 1.902 41 A HA -0.166 4.154 4.320 0.000 0.000 0.217 41 A C 2.013 179.537 177.584 -0.100 0.000 1.181 41 A CA 1.712 53.727 52.037 -0.036 0.000 0.623 41 A CB -0.424 18.622 19.000 0.076 0.000 0.818 41 A HN 0.488 nan 8.150 nan 0.000 0.443 42 E N -0.194 119.955 120.200 -0.085 0.000 2.047 42 E HA -0.127 4.223 4.350 0.000 0.000 0.191 42 E C 2.095 178.695 176.600 -0.002 0.000 0.987 42 E CA 0.879 57.276 56.400 -0.006 0.000 0.799 42 E CB -0.316 29.394 29.700 0.015 0.000 0.752 42 E HN 0.537 nan 8.360 nan 0.000 0.449 43 I N 1.171 121.665 120.570 -0.125 0.000 2.163 43 I HA -0.232 3.938 4.170 0.000 0.000 0.243 43 I C 2.467 178.364 176.117 -0.368 0.000 1.085 43 I CA 1.136 62.349 61.300 -0.145 0.000 1.347 43 I CB -1.443 36.485 38.000 -0.120 0.000 1.044 43 I HN -0.048 nan 8.210 nan 0.000 0.408 44 A N 0.576 122.998 122.820 -0.663 0.000 1.933 44 A HA -0.254 4.066 4.320 0.000 0.000 0.218 44 A C 2.468 179.648 177.584 -0.674 0.000 1.175 44 A CA 1.937 53.216 52.037 -1.263 0.000 0.628 44 A CB -0.561 17.911 19.000 -0.880 0.000 0.814 44 A HN 0.408 nan 8.150 nan 0.000 0.444 45 K N -1.263 118.933 120.400 -0.341 0.000 2.025 45 K HA -0.189 4.131 4.320 0.000 0.000 0.207 45 K C 1.962 178.400 176.600 -0.270 0.000 1.049 45 K CA 1.469 57.604 56.287 -0.255 0.000 0.933 45 K CB -0.313 32.053 32.500 -0.225 0.000 0.714 45 K HN 0.647 nan 8.250 nan 0.000 0.438 46 H N -0.769 118.198 119.070 -0.172 0.000 2.423 46 H HA -0.051 4.505 4.556 0.000 0.000 0.297 46 H C 1.920 177.191 175.328 -0.094 0.000 1.075 46 H CA 1.336 57.320 56.048 -0.108 0.000 1.342 46 H CB 0.130 29.843 29.762 -0.082 0.000 1.395 46 H HN 0.330 nan 8.280 nan 0.000 0.530 47 C N -0.283 118.988 119.300 -0.050 0.000 2.696 47 C HA 0.265 4.725 4.460 0.000 0.000 0.264 47 C C 1.578 176.582 174.990 0.024 0.000 1.288 47 C CA 0.534 59.565 59.018 0.022 0.000 1.717 47 C CB -0.427 27.404 27.740 0.151 0.000 1.893 47 C HN 0.782 nan 8.230 nan 0.000 0.577 48 G N 1.795 110.531 108.800 -0.108 0.000 2.256 48 G HA2 -0.219 3.741 3.960 0.000 0.000 0.272 48 G HA3 -0.219 3.741 3.960 0.000 0.000 0.272 48 G C -0.349 174.599 174.900 0.079 0.000 1.076 48 G CA 0.497 45.577 45.100 -0.034 0.000 0.882 48 G HN 0.745 nan 8.290 nan 0.000 0.497 49 F N -1.837 118.144 119.950 0.052 0.000 2.603 49 F HA 0.891 5.418 4.527 0.000 0.000 0.317 49 F C -0.185 175.700 175.800 0.142 0.000 1.066 49 F CA -2.488 55.556 58.000 0.073 0.000 0.941 49 F CB 1.224 40.258 39.000 0.058 0.000 1.291 49 F HN 0.022 nan 8.300 nan 0.000 0.472 50 K N 1.377 122.049 120.400 0.453 0.000 2.110 50 K HA 0.551 4.871 4.320 0.000 0.000 0.263 50 K C -1.604 175.292 176.600 0.494 0.000 0.975 50 K CA -0.752 55.736 56.287 0.336 0.000 0.895 50 K CB 1.644 34.226 32.500 0.137 0.000 1.060 50 K HN 0.793 nan 8.250 nan 0.000 0.448 51 Y N -1.408 119.019 120.300 0.213 0.000 2.625 51 Y HA 0.522 5.072 4.550 0.000 0.000 0.338 51 Y C -1.365 174.595 175.900 0.101 0.000 1.123 51 Y CA -1.437 56.770 58.100 0.178 0.000 1.046 51 Y CB 1.318 39.952 38.460 0.290 0.000 1.299 51 Y HN 0.360 nan 8.280 nan 0.000 0.464 52 K N 2.844 123.323 120.400 0.132 0.000 2.463 52 K HA 0.545 4.865 4.320 0.000 0.000 0.255 52 K C -1.771 174.916 176.600 0.146 0.000 0.942 52 K CA -0.584 55.733 56.287 0.050 0.000 0.814 52 K CB 1.184 33.704 32.500 0.032 0.000 1.122 52 K HN 0.904 nan 8.250 nan 0.000 0.425 53 L N 3.895 125.212 121.223 0.156 0.000 2.367 53 L HA 0.278 4.618 4.340 0.000 0.000 0.275 53 L C 0.320 177.213 176.870 0.038 0.000 1.129 53 L CA -0.144 54.763 54.840 0.112 0.000 0.839 53 L CB 1.123 43.243 42.059 0.101 0.000 1.133 53 L HN 0.778 nan 8.230 nan 0.000 0.453 54 T N 0.749 115.283 114.554 -0.033 0.000 2.893 54 T HA 0.582 4.932 4.350 0.000 0.000 0.293 54 T C -0.476 174.155 174.700 -0.114 0.000 1.027 54 T CA -0.871 61.206 62.100 -0.039 0.000 0.988 54 T CB 1.862 70.726 68.868 -0.007 0.000 1.043 54 T HN 0.146 nan 8.240 nan 0.000 0.461 55 I N 3.111 123.618 120.570 -0.105 0.000 2.342 55 I HA 0.256 4.426 4.170 0.000 0.000 0.291 55 I C 1.050 177.121 176.117 -0.076 0.000 1.010 55 I CA -1.189 60.035 61.300 -0.127 0.000 1.308 55 I CB 1.187 39.128 38.000 -0.099 0.000 1.400 55 I HN 0.711 nan 8.210 nan 0.000 0.488 56 V N 7.700 127.558 119.914 -0.094 0.000 2.625 56 V HA -0.014 4.106 4.120 0.000 0.000 0.305 56 V C 1.653 177.723 176.094 -0.040 0.000 1.055 56 V CA 1.031 63.290 62.300 -0.068 0.000 1.209 56 V CB 0.857 32.623 31.823 -0.096 0.000 0.877 56 V HN 1.045 nan 8.190 nan 0.000 0.489 57 G N 5.121 113.911 108.800 -0.016 0.000 2.469 57 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 57 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 57 G C 0.883 175.783 174.900 0.001 0.000 1.150 57 G CA 0.995 46.093 45.100 -0.003 0.000 0.763 57 G HN 1.040 nan 8.290 nan 0.000 0.561 58 D N -0.797 119.606 120.400 0.004 0.000 2.339 58 D HA 0.232 4.872 4.640 0.000 0.000 0.217 58 D C 1.675 177.979 176.300 0.007 0.000 1.050 58 D CA 0.492 54.499 54.000 0.013 0.000 0.856 58 D CB -0.638 40.179 40.800 0.028 0.000 0.922 58 D HN 0.528 nan 8.370 nan 0.000 0.518 59 G N 0.335 109.123 108.800 -0.020 0.000 2.203 59 G HA2 -0.337 3.623 3.960 0.000 0.000 0.263 59 G HA3 -0.337 3.623 3.960 0.000 0.000 0.263 59 G C 0.058 174.930 174.900 -0.047 0.000 1.012 59 G CA 0.583 45.659 45.100 -0.040 0.000 0.749 59 G HN 0.503 nan 8.290 nan 0.000 0.512 60 K N -1.735 118.644 120.400 -0.036 0.000 2.238 60 K HA 0.618 4.938 4.320 0.000 0.000 0.239 60 K C 0.620 177.187 176.600 -0.054 0.000 0.987 60 K CA -1.084 55.214 56.287 0.019 0.000 0.857 60 K CB 1.142 33.696 32.500 0.091 0.000 1.154 60 K HN -0.007 nan 8.250 nan 0.000 0.439 61 Y N 0.451 120.786 120.300 0.058 0.000 2.176 61 Y HA 0.088 4.638 4.550 0.000 0.000 0.291 61 Y C 1.109 177.067 175.900 0.097 0.000 1.122 61 Y CA 1.119 59.252 58.100 0.056 0.000 1.128 61 Y CB 0.496 38.988 38.460 0.052 0.000 1.005 61 Y HN 0.792 nan 8.280 nan 0.000 0.509 62 G N -0.748 108.233 108.800 0.302 0.000 2.177 62 G HA2 0.491 4.451 3.960 0.000 0.000 0.202 62 G HA3 0.491 4.451 3.960 0.000 0.000 0.202 62 G C -1.737 173.399 174.900 0.393 0.000 1.581 62 G CA -0.466 44.830 45.100 0.328 0.000 0.983 62 G HN 0.451 nan 8.290 nan 0.000 0.689 63 A N 2.234 125.257 122.820 0.338 0.000 2.594 63 A HA 0.934 5.254 4.320 0.000 0.000 0.295 63 A C -0.344 177.069 177.584 -0.286 0.000 1.071 63 A CA -0.729 51.357 52.037 0.082 0.000 0.685 63 A CB 1.790 20.802 19.000 0.020 0.000 1.285 63 A HN 1.284 nan 8.150 nan 0.000 0.405 64 R N 1.574 121.558 120.500 -0.860 0.000 2.265 64 R HA 0.271 4.611 4.340 0.000 0.000 0.319 64 R C -0.904 175.110 176.300 -0.476 0.000 1.006 64 R CA -0.463 54.997 56.100 -1.066 0.000 0.880 64 R CB 0.775 30.074 30.300 -1.668 0.000 1.077 64 R HN 0.838 nan 8.270 nan 0.000 0.454 65 D N 3.482 123.700 120.400 -0.302 0.000 2.458 65 D HA -0.058 4.582 4.640 0.000 0.000 0.243 65 D C 0.482 176.689 176.300 -0.156 0.000 1.146 65 D CA 0.160 54.060 54.000 -0.166 0.000 0.877 65 D CB 1.157 41.899 40.800 -0.097 0.000 1.176 65 D HN 0.595 nan 8.370 nan 0.000 0.461 66 E N 3.151 123.283 120.200 -0.113 0.000 2.058 66 E HA -0.186 4.165 4.350 0.000 0.000 0.194 66 E C 1.401 177.964 176.600 -0.062 0.000 0.997 66 E CA 1.306 57.655 56.400 -0.086 0.000 0.801 66 E CB 0.009 29.676 29.700 -0.055 0.000 0.746 66 E HN 0.711 nan 8.360 nan 0.000 0.450 67 D N -0.078 120.292 120.400 -0.050 0.000 2.197 67 D HA -0.084 4.556 4.640 0.000 0.000 0.212 67 D C 1.946 178.227 176.300 -0.033 0.000 0.963 67 D CA 1.711 55.691 54.000 -0.034 0.000 0.864 67 D CB -0.662 40.123 40.800 -0.024 0.000 1.009 67 D HN 0.224 nan 8.370 nan 0.000 0.479 68 T N -1.990 112.541 114.554 -0.038 0.000 3.067 68 T HA 0.009 4.359 4.350 0.000 0.000 0.261 68 T C 0.986 175.670 174.700 -0.028 0.000 1.110 68 T CA 0.253 62.336 62.100 -0.029 0.000 1.113 68 T CB -0.058 68.793 68.868 -0.028 0.000 0.917 68 T HN -0.063 nan 8.240 nan 0.000 0.499 69 K N 0.299 120.662 120.400 -0.062 0.000 3.349 69 K HA -0.126 4.194 4.320 0.000 0.000 0.310 69 K C -0.085 176.481 176.600 -0.057 0.000 1.267 69 K CA 0.488 56.726 56.287 -0.081 0.000 0.920 69 K CB -2.587 29.901 32.500 -0.021 0.000 1.240 69 K HN 0.590 nan 8.250 nan 0.000 0.453 70 I N 0.381 120.934 120.570 -0.028 0.000 2.396 70 I HA 0.168 4.338 4.170 0.000 0.000 0.292 70 I C 0.630 176.796 176.117 0.081 0.000 0.999 70 I CA -0.677 60.689 61.300 0.111 0.000 1.310 70 I CB 0.504 38.537 38.000 0.056 0.000 1.404 70 I HN -0.051 nan 8.210 nan 0.000 0.496 71 W N 5.964 127.428 121.300 0.274 0.000 2.316 71 W HA 0.206 4.866 4.660 0.000 0.000 0.311 71 W C 0.431 177.073 176.519 0.204 0.000 1.217 71 W CA -0.120 57.333 57.345 0.179 0.000 1.199 71 W CB 0.613 30.116 29.460 0.071 0.000 1.202 71 W HN 0.519 nan 8.180 nan 0.000 0.528 72 N N 1.651 120.558 118.700 0.346 0.000 2.725 72 N HA 0.785 5.525 4.740 0.000 0.000 0.312 72 N C 0.610 176.255 175.510 0.226 0.000 1.295 72 N CA 0.042 53.232 53.050 0.234 0.000 0.914 72 N CB -0.072 38.495 38.487 0.133 0.000 1.177 72 N HN 0.681 nan 8.380 nan 0.000 0.601 73 G N -0.750 108.135 108.800 0.141 0.000 2.601 73 G HA2 -0.317 3.643 3.960 0.000 0.000 0.261 73 G HA3 -0.317 3.643 3.960 0.000 0.000 0.261 73 G C 0.652 175.590 174.900 0.062 0.000 1.289 73 G CA 0.557 45.712 45.100 0.091 0.000 0.920 73 G HN 0.674 nan 8.290 nan 0.000 0.571 74 M N -0.623 118.983 119.600 0.009 0.000 2.159 74 M HA -0.099 4.381 4.480 0.000 0.000 0.263 74 M C 2.793 179.073 176.300 -0.034 0.000 1.063 74 M CA 1.956 57.238 55.300 -0.030 0.000 1.110 74 M CB -0.545 32.014 32.600 -0.068 0.000 1.374 74 M HN 0.378 nan 8.290 nan 0.000 0.411 75 V N 0.333 120.245 119.914 -0.004 0.000 2.287 75 V HA -0.218 3.902 4.120 0.000 0.000 0.248 75 V C 2.596 178.607 176.094 -0.138 0.000 1.053 75 V CA 2.264 64.490 62.300 -0.123 0.000 1.027 75 V CB -1.667 30.095 31.823 -0.102 0.000 0.646 75 V HN 0.629 nan 8.190 nan 0.000 0.447 76 G N -0.583 108.262 108.800 0.075 0.000 2.440 76 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 76 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 76 G C 1.440 176.409 174.900 0.116 0.000 1.154 76 G CA 0.842 46.047 45.100 0.175 0.000 0.767 76 G HN 0.584 nan 8.290 nan 0.000 0.552 77 E N 0.052 120.293 120.200 0.068 0.000 2.153 77 E HA -0.058 4.292 4.350 0.000 0.000 0.194 77 E C 2.545 179.125 176.600 -0.034 0.000 0.988 77 E CA 0.523 56.949 56.400 0.043 0.000 0.811 77 E CB -0.146 29.558 29.700 0.008 0.000 0.746 77 E HN 0.433 nan 8.360 nan 0.000 0.466 78 L N 0.314 121.466 121.223 -0.119 0.000 2.068 78 L HA -0.119 4.221 4.340 0.000 0.000 0.204 78 L C 2.521 179.247 176.870 -0.240 0.000 1.076 78 L CA 0.506 55.239 54.840 -0.179 0.000 0.753 78 L CB -0.389 41.528 42.059 -0.236 0.000 0.910 78 L HN -0.001 nan 8.230 nan 0.000 0.439 79 V N -0.811 118.879 119.914 -0.372 0.000 2.332 79 V HA -0.305 3.816 4.120 0.000 0.000 0.248 79 V C 1.803 177.571 176.094 -0.543 0.000 1.055 79 V CA 1.833 63.797 62.300 -0.560 0.000 1.038 79 V CB -0.647 30.659 31.823 -0.861 0.000 0.651 79 V HN 0.376 nan 8.190 nan 0.000 0.450 80 Y N 0.143 120.419 120.300 -0.040 0.000 2.461 80 Y HA 0.463 5.013 4.550 0.000 0.000 0.277 80 Y C 1.806 177.689 175.900 -0.028 0.000 1.182 80 Y CA 0.031 58.121 58.100 -0.017 0.000 1.276 80 Y CB -0.282 38.183 38.460 0.008 0.000 1.087 80 Y HN 0.305 nan 8.280 nan 0.000 0.519 81 G N 0.240 109.050 108.800 0.017 0.000 2.160 81 G HA2 -0.301 3.659 3.960 0.000 0.000 0.251 81 G HA3 -0.301 3.659 3.960 0.000 0.000 0.251 81 G C 1.261 176.167 174.900 0.011 0.000 1.008 81 G CA 0.434 45.533 45.100 -0.001 0.000 0.724 81 G HN 0.235 nan 8.290 nan 0.000 0.514 82 K N -0.412 120.004 120.400 0.028 0.000 2.305 82 K HA 0.509 4.829 4.320 0.000 0.000 0.199 82 K C 1.212 177.808 176.600 -0.008 0.000 1.047 82 K CA 1.248 57.548 56.287 0.021 0.000 0.976 82 K CB 0.313 32.839 32.500 0.043 0.000 0.765 82 K HN 1.150 nan 8.250 nan 0.000 0.474 83 A N 0.613 123.415 122.820 -0.030 0.000 2.515 83 A HA 0.451 4.771 4.320 0.000 0.000 0.296 83 A C -0.464 177.073 177.584 -0.078 0.000 1.094 83 A CA -0.649 51.358 52.037 -0.050 0.000 0.718 83 A CB 1.209 20.177 19.000 -0.053 0.000 1.307 83 A HN -0.066 nan 8.150 nan 0.000 0.408 84 D N -0.097 120.246 120.400 -0.094 0.000 2.355 84 D HA 0.214 4.854 4.640 0.000 0.000 0.206 84 D C 0.058 176.267 176.300 -0.152 0.000 1.010 84 D CA 1.132 55.054 54.000 -0.129 0.000 0.875 84 D CB 0.808 41.514 40.800 -0.156 0.000 0.966 84 D HN 0.471 nan 8.370 nan 0.000 0.512 85 I N -0.313 120.176 120.570 -0.135 0.000 2.828 85 I HA 0.420 4.590 4.170 0.000 0.000 0.295 85 I C -2.061 173.996 176.117 -0.099 0.000 1.459 85 I CA -0.807 60.415 61.300 -0.130 0.000 1.015 85 I CB 2.116 40.028 38.000 -0.146 0.000 1.345 85 I HN -0.201 nan 8.210 nan 0.000 0.449 86 A N 7.727 130.492 122.820 -0.092 0.000 2.304 86 A HA 0.804 5.124 4.320 0.000 0.000 0.314 86 A C -1.063 176.504 177.584 -0.027 0.000 1.187 86 A CA -0.402 51.594 52.037 -0.067 0.000 0.810 86 A CB 0.686 19.642 19.000 -0.074 0.000 1.183 86 A HN 0.559 nan 8.150 nan 0.000 0.487 87 I N 2.604 123.149 120.570 -0.042 0.000 2.495 87 I HA 0.592 4.762 4.170 0.000 0.000 0.277 87 I C 0.216 176.308 176.117 -0.043 0.000 1.045 87 I CA 0.110 61.382 61.300 -0.047 0.000 1.135 87 I CB 1.158 39.097 38.000 -0.102 0.000 1.241 87 I HN 0.806 nan 8.210 nan 0.000 0.469 88 A N 7.422 130.257 122.820 0.024 0.000 2.536 88 A HA 0.728 5.048 4.320 0.000 0.000 0.293 88 A C -2.800 174.745 177.584 -0.065 0.000 1.119 88 A CA -0.895 51.116 52.037 -0.043 0.000 0.654 88 A CB 1.278 20.207 19.000 -0.118 0.000 1.291 88 A HN 0.314 nan 8.150 nan 0.000 0.439 89 P HA 0.289 nan 4.420 nan 0.000 0.226 89 P C -0.868 175.957 177.300 -0.792 0.000 1.783 89 P CA 0.170 62.511 63.100 -1.264 0.000 0.980 89 P CB -0.378 30.232 31.700 -1.817 0.000 1.967 90 L N 2.079 123.161 121.223 -0.235 0.000 2.257 90 L HA 0.327 4.667 4.340 0.000 0.000 0.290 90 L C 0.095 177.055 176.870 0.150 0.000 1.044 90 L CA 0.081 54.990 54.840 0.114 0.000 0.810 90 L CB 0.808 43.028 42.059 0.269 0.000 1.193 90 L HN -0.044 nan 8.230 nan 0.000 0.425 91 T N 6.356 120.985 114.554 0.126 0.000 2.888 91 T HA 0.303 4.653 4.350 0.000 0.000 0.301 91 T C 0.537 175.078 174.700 -0.265 0.000 1.001 91 T CA 0.083 62.198 62.100 0.025 0.000 1.147 91 T CB 0.004 68.868 68.868 -0.006 0.000 0.931 91 T HN 0.406 nan 8.240 nan 0.000 0.541 92 I N 4.481 124.718 120.570 -0.555 0.000 2.436 92 I HA 0.209 4.379 4.170 0.000 0.000 0.289 92 I C 1.107 176.948 176.117 -0.460 0.000 1.083 92 I CA -0.020 60.671 61.300 -1.015 0.000 1.372 92 I CB 0.117 37.619 38.000 -0.830 0.000 1.408 92 I HN 0.712 nan 8.210 nan 0.000 0.516 93 T N 2.807 117.188 114.554 -0.289 0.000 2.906 93 T HA 0.329 4.679 4.350 0.000 0.000 0.295 93 T C 0.480 175.187 174.700 0.011 0.000 1.075 93 T CA -0.896 61.156 62.100 -0.080 0.000 1.005 93 T CB 1.835 70.707 68.868 0.007 0.000 1.136 93 T HN 0.361 nan 8.240 nan 0.000 0.498 94 L N 2.710 123.945 121.223 0.019 0.000 1.989 94 L HA -0.030 4.310 4.340 0.000 0.000 0.211 94 L C 2.713 179.640 176.870 0.095 0.000 1.071 94 L CA 2.660 57.528 54.840 0.046 0.000 0.749 94 L CB -0.991 41.083 42.059 0.025 0.000 0.890 94 L HN 0.800 nan 8.230 nan 0.000 0.431 95 V N -2.344 117.646 119.914 0.127 0.000 2.469 95 V HA -0.244 3.876 4.120 0.000 0.000 0.251 95 V C 2.551 178.800 176.094 0.258 0.000 1.064 95 V CA 1.992 64.421 62.300 0.215 0.000 1.066 95 V CB -1.056 30.919 31.823 0.255 0.000 0.667 95 V HN 0.496 nan 8.190 nan 0.000 0.461 96 R N 0.335 120.963 120.500 0.213 0.000 2.075 96 R HA -0.010 4.330 4.340 0.000 0.000 0.226 96 R C 2.425 178.770 176.300 0.075 0.000 1.114 96 R CA 1.366 57.521 56.100 0.092 0.000 0.972 96 R CB -0.327 30.149 30.300 0.294 0.000 0.869 96 R HN 0.619 nan 8.270 nan 0.000 0.437 97 E N 1.174 121.509 120.200 0.225 0.000 2.333 97 E HA -0.179 4.171 4.350 0.000 0.000 0.198 97 E C 1.216 177.842 176.600 0.044 0.000 1.007 97 E CA 1.016 57.528 56.400 0.187 0.000 0.845 97 E CB 0.186 30.006 29.700 0.200 0.000 0.766 97 E HN 0.319 nan 8.360 nan 0.000 0.507 98 E N -0.853 119.367 120.200 0.033 0.000 2.285 98 E HA -0.105 4.245 4.350 0.000 0.000 0.194 98 E C 1.756 178.329 176.600 -0.046 0.000 0.997 98 E CA 1.155 57.564 56.400 0.016 0.000 0.845 98 E CB 0.465 30.203 29.700 0.065 0.000 0.782 98 E HN 0.354 nan 8.360 nan 0.000 0.491 99 V N -1.626 118.200 119.914 -0.147 0.000 3.612 99 V HA 0.275 4.395 4.120 0.000 0.000 0.268 99 V C 0.722 176.614 176.094 -0.335 0.000 1.365 99 V CA -0.288 61.852 62.300 -0.267 0.000 1.044 99 V CB -0.199 31.342 31.823 -0.469 0.000 0.820 99 V HN 0.103 nan 8.190 nan 0.000 0.444 100 I N -2.709 117.655 120.570 -0.343 0.000 3.174 100 I HA 0.745 4.915 4.170 0.000 0.000 0.313 100 I C -1.546 174.374 176.117 -0.328 0.000 1.155 100 I CA -0.836 60.234 61.300 -0.382 0.000 0.977 100 I CB 2.187 39.865 38.000 -0.536 0.000 1.248 100 I HN -0.193 nan 8.210 nan 0.000 0.453 101 D N 1.804 122.009 120.400 -0.324 0.000 2.181 101 D HA 0.565 5.205 4.640 0.000 0.000 0.248 101 D C -1.332 174.787 176.300 -0.302 0.000 1.020 101 D CA 0.256 54.134 54.000 -0.204 0.000 0.891 101 D CB 1.943 42.673 40.800 -0.116 0.000 1.187 101 D HN 0.291 nan 8.370 nan 0.000 0.443 102 F N 0.414 120.348 119.950 -0.027 0.000 2.532 102 F HA 0.242 4.769 4.527 0.000 0.000 0.321 102 F C 0.997 176.806 175.800 0.016 0.000 1.089 102 F CA -0.810 57.190 58.000 -0.001 0.000 0.926 102 F CB 1.575 40.574 39.000 -0.002 0.000 1.168 102 F HN 0.138 nan 8.300 nan 0.000 0.459 103 S N 2.340 118.204 115.700 0.273 0.000 2.634 103 S HA 0.400 4.871 4.470 0.000 0.000 0.261 103 S C -0.005 174.694 174.600 0.165 0.000 1.271 103 S CA -1.013 57.295 58.200 0.181 0.000 0.985 103 S CB 0.635 63.945 63.200 0.185 0.000 0.968 103 S HN 0.399 nan 8.310 nan 0.000 0.568 104 K N 1.828 122.293 120.400 0.110 0.000 2.336 104 K HA 0.246 4.566 4.320 0.000 0.000 0.262 104 K C -2.278 174.371 176.600 0.081 0.000 0.992 104 K CA -1.660 54.667 56.287 0.065 0.000 0.927 104 K CB -0.401 32.127 32.500 0.047 0.000 0.956 104 K HN 0.552 nan 8.250 nan 0.000 0.495 105 P HA -0.015 nan 4.420 nan 0.000 0.268 105 P C 0.085 177.410 177.300 0.042 0.000 1.205 105 P CA 0.128 63.196 63.100 -0.055 0.000 0.771 105 P CB 0.152 31.754 31.700 -0.163 0.000 0.858 106 F N 0.748 120.752 119.950 0.089 0.000 2.721 106 F HA 0.530 5.057 4.527 0.000 0.000 0.301 106 F C 0.503 176.381 175.800 0.129 0.000 1.096 106 F CA -0.476 57.599 58.000 0.126 0.000 1.308 106 F CB 0.232 39.346 39.000 0.190 0.000 1.086 106 F HN 0.110 nan 8.300 nan 0.000 0.587 107 M N 0.593 120.027 119.600 -0.277 0.000 2.414 107 M HA 0.482 4.962 4.480 0.000 0.000 0.287 107 M C -1.559 174.500 176.300 -0.401 0.000 1.181 107 M CA -0.310 54.846 55.300 -0.239 0.000 0.933 107 M CB 2.137 34.630 32.600 -0.177 0.000 1.732 107 M HN -0.094 nan 8.290 nan 0.000 0.486 108 S N 5.102 120.615 115.700 -0.312 0.000 2.565 108 S HA 0.912 5.382 4.470 0.000 0.000 0.290 108 S C -1.050 173.330 174.600 -0.368 0.000 1.150 108 S CA -0.800 57.205 58.200 -0.325 0.000 1.058 108 S CB 1.516 64.592 63.200 -0.207 0.000 1.032 108 S HN 0.597 nan 8.310 nan 0.000 0.510 109 L N -0.710 120.278 121.223 -0.393 0.000 2.933 109 L HA 1.013 5.353 4.340 0.000 0.000 0.271 109 L C -0.550 176.141 176.870 -0.299 0.000 1.071 109 L CA -0.760 53.872 54.840 -0.345 0.000 0.938 109 L CB 0.929 42.714 42.059 -0.457 0.000 1.534 109 L HN 0.799 nan 8.230 nan 0.000 0.396 110 G N -0.077 108.573 108.800 -0.249 0.000 2.698 110 G HA2 0.604 4.565 3.960 0.000 0.000 0.293 110 G HA3 0.604 4.565 3.960 0.000 0.000 0.293 110 G C -1.222 173.525 174.900 -0.255 0.000 1.437 110 G CA -0.808 44.133 45.100 -0.266 0.000 0.852 110 G HN 0.654 nan 8.290 nan 0.000 0.499 111 I N 1.563 121.918 120.570 -0.358 0.000 2.752 111 I HA 0.303 4.473 4.170 0.000 0.000 0.287 111 I C 0.955 176.944 176.117 -0.214 0.000 1.188 111 I CA 0.522 61.629 61.300 -0.323 0.000 1.427 111 I CB 1.025 38.702 38.000 -0.538 0.000 1.365 111 I HN 0.619 nan 8.210 nan 0.000 0.585 112 S N 6.049 121.674 115.700 -0.125 0.000 2.685 112 S HA 0.716 5.186 4.470 0.000 0.000 0.282 112 S C -0.785 173.790 174.600 -0.042 0.000 1.159 112 S CA -0.987 57.173 58.200 -0.065 0.000 0.833 112 S CB 1.720 64.902 63.200 -0.031 0.000 1.151 112 S HN 0.394 nan 8.310 nan 0.000 0.485 113 I N 1.428 121.989 120.570 -0.016 0.000 2.404 113 I HA 0.432 4.602 4.170 0.000 0.000 0.293 113 I C -0.398 175.732 176.117 0.022 0.000 0.992 113 I CA -0.529 60.764 61.300 -0.013 0.000 1.149 113 I CB 1.775 39.762 38.000 -0.023 0.000 1.315 113 I HN 0.643 nan 8.210 nan 0.000 0.446 114 M N 8.476 128.106 119.600 0.050 0.000 2.227 114 M HA 0.634 5.114 4.480 0.000 0.000 0.335 114 M C -1.214 175.138 176.300 0.087 0.000 1.053 114 M CA -0.523 54.836 55.300 0.099 0.000 0.973 114 M CB 1.390 34.102 32.600 0.187 0.000 1.623 114 M HN 0.621 nan 8.290 nan 0.000 0.434 115 I N 0.864 121.476 120.570 0.069 0.000 3.002 115 I HA 0.597 4.767 4.170 0.000 0.000 0.310 115 I C -1.040 175.117 176.117 0.067 0.000 1.087 115 I CA -1.129 60.206 61.300 0.058 0.000 1.017 115 I CB 1.946 39.965 38.000 0.032 0.000 1.226 115 I HN 0.689 nan 8.210 nan 0.000 0.443 116 K N 2.898 123.338 120.400 0.067 0.000 2.249 116 K HA 0.270 4.590 4.320 0.000 0.000 0.280 116 K C -0.394 176.232 176.600 0.044 0.000 1.033 116 K CA -0.462 55.861 56.287 0.060 0.000 0.946 116 K CB 0.774 33.312 32.500 0.063 0.000 1.005 116 K HN 0.579 nan 8.250 nan 0.000 0.469 117 K N 1.804 122.227 120.400 0.038 0.000 2.530 117 K HA -0.079 4.241 4.320 0.000 0.000 0.280 117 K C 0.793 177.409 176.600 0.026 0.000 1.004 117 K CA 1.247 57.552 56.287 0.030 0.000 1.071 117 K CB 0.240 32.756 32.500 0.026 0.000 0.876 117 K HN 0.985 nan 8.250 nan 0.000 0.487 118 G N 2.144 110.957 108.800 0.022 0.000 2.213 118 G HA2 -0.243 3.717 3.960 0.000 0.000 0.226 118 G HA3 -0.243 3.717 3.960 0.000 0.000 0.226 118 G C 0.215 175.126 174.900 0.018 0.000 0.992 118 G CA -0.060 45.051 45.100 0.018 0.000 0.632 118 G HN 0.580 nan 8.290 nan 0.000 0.511 119 T N 4.193 118.760 114.554 0.021 0.000 2.867 119 T HA 0.432 4.782 4.350 0.000 0.000 0.297 119 T C -1.490 173.216 174.700 0.010 0.000 0.989 119 T CA 0.339 62.450 62.100 0.019 0.000 1.159 119 T CB 1.516 70.398 68.868 0.023 0.000 0.928 119 T HN 0.244 nan 8.240 nan 0.000 0.538 120 P HA 0.265 nan 4.420 nan 0.000 0.226 120 P C -0.888 176.408 177.300 -0.008 0.000 1.783 120 P CA -0.033 63.068 63.100 0.000 0.000 0.980 120 P CB -0.254 31.446 31.700 0.001 0.000 1.967 121 I N 1.154 121.718 120.570 -0.011 0.000 2.607 121 I HA 0.229 4.399 4.170 0.000 0.000 0.290 121 I C 0.829 176.936 176.117 -0.017 0.000 1.129 121 I CA -0.574 60.712 61.300 -0.024 0.000 1.042 121 I CB 2.496 40.472 38.000 -0.040 0.000 1.242 121 I HN 0.055 nan 8.210 nan 0.000 0.421 122 E N 2.603 122.792 120.200 -0.018 0.000 2.541 122 E HA 0.140 4.490 4.350 0.000 0.000 0.219 122 E C -0.030 176.566 176.600 -0.007 0.000 0.922 122 E CA 0.062 56.457 56.400 -0.008 0.000 1.095 122 E CB 1.184 30.881 29.700 -0.005 0.000 1.112 122 E HN 0.714 nan 8.360 nan 0.000 0.516 123 S N -1.407 114.284 115.700 -0.014 0.000 2.643 123 S HA 0.586 5.056 4.470 0.000 0.000 0.270 123 S C 0.630 175.225 174.600 -0.009 0.000 1.166 123 S CA -0.348 57.853 58.200 0.002 0.000 0.815 123 S CB 1.144 64.351 63.200 0.013 0.000 1.139 123 S HN -0.036 nan 8.310 nan 0.000 0.472 124 A N 0.571 123.422 122.820 0.052 0.000 1.930 124 A HA -0.003 4.317 4.320 0.000 0.000 0.217 124 A C 1.926 179.531 177.584 0.035 0.000 1.175 124 A CA 1.856 53.943 52.037 0.084 0.000 0.627 124 A CB -1.199 18.012 19.000 0.352 0.000 0.815 124 A HN 0.952 nan 8.150 nan 0.000 0.443 125 E N -0.216 120.004 120.200 0.034 0.000 2.118 125 E HA -0.247 4.103 4.350 0.000 0.000 0.195 125 E C 1.291 177.876 176.600 -0.025 0.000 0.992 125 E CA 1.369 57.769 56.400 -0.001 0.000 0.804 125 E CB -0.106 29.586 29.700 -0.013 0.000 0.741 125 E HN 0.527 nan 8.360 nan 0.000 0.458 126 D N 0.394 120.773 120.400 -0.036 0.000 2.104 126 D HA -0.171 4.469 4.640 0.000 0.000 0.194 126 D C 2.071 178.320 176.300 -0.085 0.000 0.994 126 D CA 0.891 54.862 54.000 -0.049 0.000 0.830 126 D CB -0.253 40.520 40.800 -0.045 0.000 0.959 126 D HN 0.241 nan 8.370 nan 0.000 0.452 127 L N 0.854 121.980 121.223 -0.161 0.000 2.046 127 L HA -0.183 4.157 4.340 0.000 0.000 0.208 127 L C 2.529 179.279 176.870 -0.200 0.000 1.077 127 L CA 1.456 56.108 54.840 -0.315 0.000 0.747 127 L CB -0.583 41.027 42.059 -0.748 0.000 0.896 127 L HN 0.093 nan 8.230 nan 0.000 0.432 128 S N -0.496 115.140 115.700 -0.107 0.000 2.423 128 S HA -0.163 4.307 4.470 0.000 0.000 0.231 128 S C 1.684 176.295 174.600 0.017 0.000 1.014 128 S CA 0.784 58.999 58.200 0.026 0.000 0.965 128 S CB -0.244 62.997 63.200 0.067 0.000 0.785 128 S HN 0.402 nan 8.310 nan 0.000 0.495 129 K N 1.057 121.450 120.400 -0.012 0.000 2.437 129 K HA 0.168 4.488 4.320 0.000 0.000 0.198 129 K C 0.156 176.745 176.600 -0.019 0.000 1.024 129 K CA -0.057 56.224 56.287 -0.010 0.000 1.148 129 K CB 0.211 32.704 32.500 -0.012 0.000 0.860 129 K HN 0.703 nan 8.250 nan 0.000 0.515 130 Q N -1.654 118.129 119.800 -0.028 0.000 2.553 130 Q HA 0.281 4.621 4.340 0.000 0.000 0.293 130 Q C 0.245 176.206 176.000 -0.065 0.000 1.038 130 Q CA -0.880 54.903 55.803 -0.035 0.000 0.777 130 Q CB 1.192 29.914 28.738 -0.028 0.000 1.487 130 Q HN -0.028 nan 8.270 nan 0.000 0.426 131 T N -4.460 110.054 114.554 -0.067 0.000 3.041 131 T HA 0.181 4.532 4.350 0.000 0.000 0.276 131 T C 0.942 175.602 174.700 -0.066 0.000 0.948 131 T CA 0.358 62.391 62.100 -0.111 0.000 0.885 131 T CB 0.034 68.853 68.868 -0.082 0.000 1.175 131 T HN 0.669 nan 8.240 nan 0.000 0.529 132 E N 1.199 121.381 120.200 -0.029 0.000 2.106 132 E HA 0.063 4.413 4.350 0.000 0.000 0.192 132 E C 0.023 176.631 176.600 0.014 0.000 0.984 132 E CA 0.631 57.029 56.400 -0.004 0.000 0.806 132 E CB -0.003 29.698 29.700 0.002 0.000 0.750 132 E HN 0.620 nan 8.360 nan 0.000 0.458 133 I N 1.608 122.189 120.570 0.018 0.000 2.321 133 I HA 0.268 4.438 4.170 0.000 0.000 0.291 133 I C 0.069 176.240 176.117 0.089 0.000 0.998 133 I CA -0.780 60.556 61.300 0.059 0.000 1.227 133 I CB 1.535 39.566 38.000 0.052 0.000 1.368 133 I HN 0.042 nan 8.210 nan 0.000 0.466 134 A N 6.939 129.831 122.820 0.120 0.000 2.304 134 A HA 0.731 5.051 4.320 0.000 0.000 0.271 134 A C -0.953 176.698 177.584 0.112 0.000 1.091 134 A CA -0.043 52.074 52.037 0.134 0.000 0.812 134 A CB 0.482 19.633 19.000 0.253 0.000 1.056 134 A HN 0.712 nan 8.150 nan 0.000 0.489 135 Y N -2.247 118.070 120.300 0.029 0.000 2.552 135 Y HA 0.740 5.290 4.550 0.000 0.000 0.337 135 Y C -0.012 175.817 175.900 -0.119 0.000 1.094 135 Y CA -0.534 57.397 58.100 -0.281 0.000 1.028 135 Y CB 0.702 39.041 38.460 -0.201 0.000 1.321 135 Y HN 1.106 nan 8.280 nan 0.000 0.456 136 G N 0.035 108.821 108.800 -0.023 0.000 2.782 136 G HA2 0.675 4.635 3.960 0.000 0.000 0.304 136 G HA3 0.675 4.635 3.960 0.000 0.000 0.304 136 G C -1.244 173.786 174.900 0.216 0.000 1.315 136 G CA -0.401 44.719 45.100 0.033 0.000 0.791 136 G HN 1.245 nan 8.290 nan 0.000 0.519 137 T N -2.693 112.091 114.554 0.382 0.000 2.778 137 T HA 0.648 4.998 4.350 0.000 0.000 0.293 137 T C -0.804 174.261 174.700 0.609 0.000 1.144 137 T CA -0.605 61.722 62.100 0.380 0.000 1.010 137 T CB 1.478 70.572 68.868 0.376 0.000 1.325 137 T HN 1.044 nan 8.240 nan 0.000 0.515 138 L N 1.572 123.054 121.223 0.431 0.000 2.439 138 L HA 0.498 4.838 4.340 0.000 0.000 0.269 138 L C -0.023 177.036 176.870 0.316 0.000 1.179 138 L CA 0.181 55.269 54.840 0.413 0.000 0.828 138 L CB 0.203 42.436 42.059 0.289 0.000 1.106 138 L HN 0.778 nan 8.230 nan 0.000 0.467 139 D N 2.316 122.877 120.400 0.268 0.000 2.313 139 D HA 0.135 4.775 4.640 0.000 0.000 0.247 139 D C -0.199 176.164 176.300 0.105 0.000 1.094 139 D CA 0.358 54.436 54.000 0.129 0.000 0.925 139 D CB 0.665 41.543 40.800 0.130 0.000 1.188 139 D HN 0.656 nan 8.370 nan 0.000 0.430 140 D N 0.749 121.171 120.400 0.037 0.000 2.723 140 D HA -0.135 4.505 4.640 0.000 0.000 0.236 140 D C 0.027 176.395 176.300 0.113 0.000 1.138 140 D CA 1.192 55.233 54.000 0.068 0.000 0.676 140 D CB -0.939 39.919 40.800 0.097 0.000 1.069 140 D HN 0.444 nan 8.370 nan 0.000 0.430 141 G N -1.223 107.621 108.800 0.073 0.000 3.015 141 G HA2 0.475 4.435 3.960 0.000 0.000 0.281 141 G HA3 0.475 4.435 3.960 0.000 0.000 0.281 141 G C 0.908 175.820 174.900 0.020 0.000 1.386 141 G CA 0.194 45.318 45.100 0.039 0.000 0.959 141 G HN 0.080 nan 8.290 nan 0.000 0.522 142 S N -1.330 114.359 115.700 -0.019 0.000 2.428 142 S HA -0.078 4.392 4.470 0.000 0.000 0.230 142 S C 1.980 176.583 174.600 0.006 0.000 1.014 142 S CA 1.967 60.163 58.200 -0.008 0.000 0.957 142 S CB -0.359 62.819 63.200 -0.036 0.000 0.784 142 S HN 0.440 nan 8.310 nan 0.000 0.499 143 T N 2.189 116.748 114.554 0.008 0.000 2.777 143 T HA -0.000 4.350 4.350 0.000 0.000 0.266 143 T C 1.738 176.592 174.700 0.258 0.000 1.040 143 T CA 1.476 63.623 62.100 0.079 0.000 1.141 143 T CB -0.259 68.644 68.868 0.058 0.000 0.868 143 T HN 0.527 nan 8.240 nan 0.000 0.444 144 K N 0.741 121.262 120.400 0.202 0.000 2.057 144 K HA -0.152 4.168 4.320 0.000 0.000 0.207 144 K C 2.321 178.930 176.600 0.014 0.000 1.049 144 K CA 1.350 57.763 56.287 0.211 0.000 0.931 144 K CB -0.043 32.493 32.500 0.059 0.000 0.714 144 K HN 0.090 nan 8.250 nan 0.000 0.440 145 E N 0.258 120.439 120.200 -0.031 0.000 2.110 145 E HA -0.195 4.155 4.350 0.000 0.000 0.193 145 E C 1.599 178.104 176.600 -0.157 0.000 0.988 145 E CA 1.194 57.519 56.400 -0.125 0.000 0.804 145 E CB -0.353 29.315 29.700 -0.054 0.000 0.745 145 E HN 0.364 nan 8.360 nan 0.000 0.458 146 F N -0.375 119.442 119.950 -0.221 0.000 2.095 146 F HA -0.208 4.319 4.527 0.000 0.000 0.298 146 F C 1.716 177.264 175.800 -0.421 0.000 1.104 146 F CA 1.580 59.374 58.000 -0.342 0.000 1.232 146 F CB -0.414 38.310 39.000 -0.461 0.000 0.987 146 F HN 0.049 nan 8.300 nan 0.000 0.475 147 F N 0.390 120.226 119.950 -0.190 0.000 2.206 147 F HA -0.029 4.498 4.527 0.000 0.000 0.298 147 F C 2.692 178.072 175.800 -0.699 0.000 1.090 147 F CA 1.567 59.425 58.000 -0.237 0.000 1.323 147 F CB -0.803 38.324 39.000 0.211 0.000 1.028 147 F HN -0.124 nan 8.300 nan 0.000 0.492 148 R N 0.350 120.209 120.500 -1.068 0.000 2.120 148 R HA -0.107 4.233 4.340 0.000 0.000 0.234 148 R C 1.709 177.545 176.300 -0.774 0.000 1.123 148 R CA 1.164 56.239 56.100 -1.709 0.000 0.975 148 R CB 0.057 29.590 30.300 -1.279 0.000 0.866 148 R HN 0.051 nan 8.270 nan 0.000 0.446 149 R N -0.077 120.113 120.500 -0.518 0.000 2.312 149 R HA 0.148 4.488 4.340 0.000 0.000 0.205 149 R C 0.591 176.706 176.300 -0.307 0.000 0.904 149 R CA 0.043 55.945 56.100 -0.330 0.000 1.052 149 R CB 0.080 30.226 30.300 -0.257 0.000 1.014 149 R HN 0.000 nan 8.270 nan 0.000 0.503 150 S N 1.408 116.865 115.700 -0.406 0.000 2.562 150 S HA 0.079 4.549 4.470 0.000 0.000 0.281 150 S C 0.871 175.399 174.600 -0.119 0.000 1.333 150 S CA -0.023 57.974 58.200 -0.338 0.000 1.052 150 S CB 0.564 63.498 63.200 -0.443 0.000 0.884 150 S HN -0.011 nan 8.310 nan 0.000 0.506 151 K N 3.528 123.878 120.400 -0.083 0.000 2.374 151 K HA 0.305 4.625 4.320 0.000 0.000 0.202 151 K C -0.031 176.557 176.600 -0.021 0.000 1.040 151 K CA 0.026 56.294 56.287 -0.031 0.000 1.085 151 K CB 0.086 32.565 32.500 -0.035 0.000 0.873 151 K HN 0.613 nan 8.250 nan 0.000 0.539 152 I N 1.659 122.214 120.570 -0.024 0.000 2.452 152 I HA -0.030 4.140 4.170 0.000 0.000 0.287 152 I C 1.710 177.765 176.117 -0.104 0.000 1.079 152 I CA -0.279 60.965 61.300 -0.093 0.000 1.387 152 I CB 1.212 39.105 38.000 -0.178 0.000 1.404 152 I HN 0.034 nan 8.210 nan 0.000 0.522 153 A N 6.637 129.398 122.820 -0.098 0.000 1.894 153 A HA -0.213 4.107 4.320 0.000 0.000 0.220 153 A C 2.175 179.734 177.584 -0.041 0.000 1.237 153 A CA 2.485 54.490 52.037 -0.054 0.000 0.660 153 A CB -0.907 18.057 19.000 -0.060 0.000 0.835 153 A HN 0.624 nan 8.150 nan 0.000 0.461 154 V N -1.121 118.696 119.914 -0.163 0.000 2.287 154 V HA -0.250 3.870 4.120 0.000 0.000 0.248 154 V C 2.378 178.557 176.094 0.142 0.000 1.053 154 V CA 2.248 64.490 62.300 -0.098 0.000 1.027 154 V CB -1.056 30.613 31.823 -0.257 0.000 0.646 154 V HN 0.558 nan 8.190 nan 0.000 0.447 155 F N 0.475 120.549 119.950 0.208 0.000 2.234 155 F HA -0.087 4.440 4.527 0.000 0.000 0.299 155 F C 2.363 178.386 175.800 0.371 0.000 1.087 155 F CA 1.016 59.226 58.000 0.350 0.000 1.340 155 F CB -1.011 38.057 39.000 0.113 0.000 1.031 155 F HN 0.306 nan 8.300 nan 0.000 0.500 156 D N 0.774 121.392 120.400 0.363 0.000 2.117 156 D HA -0.195 4.445 4.640 0.000 0.000 0.198 156 D C 2.145 178.649 176.300 0.341 0.000 0.982 156 D CA 1.046 55.240 54.000 0.324 0.000 0.828 156 D CB -0.018 40.890 40.800 0.181 0.000 0.967 156 D HN 0.283 nan 8.370 nan 0.000 0.464 157 K N -0.259 120.302 120.400 0.269 0.000 2.057 157 K HA -0.102 4.218 4.320 0.000 0.000 0.207 157 K C 2.490 179.284 176.600 0.323 0.000 1.049 157 K CA 0.871 57.298 56.287 0.234 0.000 0.931 157 K CB 0.021 32.620 32.500 0.165 0.000 0.714 157 K HN 0.154 nan 8.250 nan 0.000 0.440 158 M N -0.462 119.396 119.600 0.430 0.000 2.117 158 M HA -0.199 4.281 4.480 0.000 0.000 0.262 158 M C 2.065 178.652 176.300 0.478 0.000 1.065 158 M CA 1.547 57.167 55.300 0.534 0.000 1.114 158 M CB -0.435 32.492 32.600 0.546 0.000 1.361 158 M HN 0.417 nan 8.290 nan 0.000 0.408 159 W N 1.143 122.634 121.300 0.319 0.000 2.358 159 W HA -0.187 4.473 4.660 0.000 0.000 0.303 159 W C 1.684 178.297 176.519 0.156 0.000 1.208 159 W CA 1.736 59.226 57.345 0.243 0.000 1.274 159 W CB -0.346 29.283 29.460 0.282 0.000 1.138 159 W HN 0.158 nan 8.180 nan 0.000 0.515 160 T N 0.519 115.117 114.554 0.074 0.000 2.759 160 T HA -0.327 4.023 4.350 0.000 0.000 0.269 160 T C 1.314 175.926 174.700 -0.147 0.000 1.042 160 T CA 2.125 64.170 62.100 -0.091 0.000 1.140 160 T CB -0.876 68.033 68.868 0.068 0.000 0.864 160 T HN 0.411 nan 8.240 nan 0.000 0.455 161 Y N 1.488 121.714 120.300 -0.123 0.000 2.153 161 Y HA 0.017 4.567 4.550 0.000 0.000 0.289 161 Y C 2.259 177.979 175.900 -0.300 0.000 1.127 161 Y CA 1.102 59.094 58.100 -0.179 0.000 1.131 161 Y CB -0.516 37.857 38.460 -0.145 0.000 0.995 161 Y HN 0.089 nan 8.280 nan 0.000 0.505 162 M N 1.028 120.137 119.600 -0.818 0.000 2.117 162 M HA -0.202 4.278 4.480 0.000 0.000 0.262 162 M C 2.345 178.224 176.300 -0.701 0.000 1.065 162 M CA 2.262 56.999 55.300 -0.938 0.000 1.114 162 M CB -0.515 31.824 32.600 -0.435 0.000 1.361 162 M HN 0.371 nan 8.290 nan 0.000 0.408 163 R N -0.377 119.666 120.500 -0.763 0.000 2.159 163 R HA -0.062 4.278 4.340 0.000 0.000 0.237 163 R C 1.065 177.143 176.300 -0.371 0.000 1.131 163 R CA 1.743 57.431 56.100 -0.687 0.000 0.982 163 R CB -0.495 29.112 30.300 -1.155 0.000 0.868 163 R HN 0.172 nan 8.270 nan 0.000 0.453 164 S N -0.135 115.330 115.700 -0.392 0.000 2.629 164 S HA 0.363 4.833 4.470 0.000 0.000 0.236 164 S C 0.169 174.605 174.600 -0.274 0.000 1.010 164 S CA -0.162 57.882 58.200 -0.259 0.000 0.981 164 S CB 1.190 64.274 63.200 -0.193 0.000 0.919 164 S HN 0.516 nan 8.310 nan 0.000 0.514 165 A N 2.265 124.818 122.820 -0.446 0.000 2.462 165 A HA 0.448 4.768 4.320 0.000 0.000 0.243 165 A C 0.163 177.602 177.584 -0.241 0.000 1.076 165 A CA 0.244 52.025 52.037 -0.428 0.000 0.773 165 A CB 0.277 18.797 19.000 -0.799 0.000 1.010 165 A HN 0.193 nan 8.150 nan 0.000 0.493 166 E N 2.454 122.568 120.200 -0.143 0.000 2.246 166 E HA 0.442 4.792 4.350 0.000 0.000 0.266 166 E C -2.230 174.334 176.600 -0.060 0.000 0.880 166 E CA -1.339 55.007 56.400 -0.090 0.000 0.762 166 E CB 1.402 31.064 29.700 -0.062 0.000 1.180 166 E HN 0.735 nan 8.360 nan 0.000 0.416 167 P HA 0.099 nan 4.420 nan 0.000 0.274 167 P C 0.104 177.347 177.300 -0.095 0.000 1.256 167 P CA -0.470 62.592 63.100 -0.063 0.000 0.795 167 P CB 0.648 32.316 31.700 -0.053 0.000 1.038 168 S N -0.465 115.191 115.700 -0.073 0.000 2.573 168 S HA -0.002 4.468 4.470 0.000 0.000 0.297 168 S C 1.188 175.696 174.600 -0.154 0.000 1.280 168 S CA -0.220 57.930 58.200 -0.083 0.000 1.061 168 S CB -0.241 62.983 63.200 0.040 0.000 0.812 168 S HN 0.349 nan 8.310 nan 0.000 0.500 169 V N 3.536 123.236 119.914 -0.357 0.000 3.649 169 V HA 0.415 4.535 4.120 0.000 0.000 0.275 169 V C 0.163 176.103 176.094 -0.256 0.000 1.281 169 V CA -0.105 62.021 62.300 -0.291 0.000 1.143 169 V CB -1.126 30.453 31.823 -0.406 0.000 0.892 169 V HN 0.610 nan 8.190 nan 0.000 0.441 170 F N 1.657 121.673 119.950 0.110 0.000 2.375 170 F HA 0.704 5.231 4.527 0.000 0.000 0.333 170 F C 0.328 176.203 175.800 0.126 0.000 1.104 170 F CA -0.818 57.279 58.000 0.161 0.000 1.149 170 F CB 1.510 40.588 39.000 0.130 0.000 1.190 170 F HN 0.036 nan 8.300 nan 0.000 0.533 171 V N 0.348 120.477 119.914 0.358 0.000 2.960 171 V HA 0.587 4.707 4.120 0.000 0.000 0.315 171 V C 0.548 176.764 176.094 0.203 0.000 1.087 171 V CA -1.137 61.282 62.300 0.198 0.000 0.982 171 V CB 2.052 33.932 31.823 0.095 0.000 1.039 171 V HN 0.769 nan 8.190 nan 0.000 0.437 172 R N 0.847 121.426 120.500 0.132 0.000 2.093 172 R HA 0.167 4.507 4.340 0.000 0.000 0.224 172 R C 0.704 177.092 176.300 0.147 0.000 1.101 172 R CA 1.442 57.618 56.100 0.127 0.000 0.979 172 R CB -0.053 30.297 30.300 0.083 0.000 0.877 172 R HN 0.988 nan 8.270 nan 0.000 0.441 173 T N -4.690 109.945 114.554 0.135 0.000 2.883 173 T HA 0.219 4.569 4.350 0.000 0.000 0.301 173 T C 0.774 175.570 174.700 0.160 0.000 1.158 173 T CA -0.866 61.328 62.100 0.156 0.000 1.007 173 T CB 2.045 70.978 68.868 0.107 0.000 1.186 173 T HN -0.183 nan 8.240 nan 0.000 0.499 174 T N 1.333 116.019 114.554 0.220 0.000 2.720 174 T HA -0.067 4.283 4.350 0.000 0.000 0.268 174 T C 2.389 177.150 174.700 0.103 0.000 1.037 174 T CA 1.757 64.007 62.100 0.249 0.000 1.144 174 T CB -0.824 68.225 68.868 0.301 0.000 0.864 174 T HN 0.865 nan 8.240 nan 0.000 0.444 175 A N 1.288 124.164 122.820 0.094 0.000 1.940 175 A HA -0.182 4.138 4.320 0.000 0.000 0.219 175 A C 2.220 179.795 177.584 -0.016 0.000 1.176 175 A CA 1.965 54.032 52.037 0.050 0.000 0.631 175 A CB -0.608 18.427 19.000 0.058 0.000 0.814 175 A HN 0.623 nan 8.150 nan 0.000 0.446 176 E N -0.653 119.530 120.200 -0.029 0.000 2.072 176 E HA -0.112 4.238 4.350 0.000 0.000 0.191 176 E C 2.094 178.581 176.600 -0.189 0.000 0.985 176 E CA 0.965 57.320 56.400 -0.076 0.000 0.801 176 E CB -0.386 29.290 29.700 -0.040 0.000 0.750 176 E HN 0.529 nan 8.360 nan 0.000 0.452 177 G N 0.482 109.076 108.800 -0.344 0.000 2.418 177 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 177 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 177 G C 1.645 176.257 174.900 -0.480 0.000 1.158 177 G CA 0.895 45.524 45.100 -0.785 0.000 0.771 177 G HN 0.219 nan 8.290 nan 0.000 0.545 178 V N 1.551 121.308 119.914 -0.262 0.000 2.343 178 V HA -0.115 4.005 4.120 0.000 0.000 0.247 178 V C 3.315 179.395 176.094 -0.025 0.000 1.051 178 V CA 1.968 64.242 62.300 -0.044 0.000 1.036 178 V CB -0.842 31.002 31.823 0.036 0.000 0.654 178 V HN 0.464 nan 8.190 nan 0.000 0.451 179 A N -0.068 122.720 122.820 -0.052 0.000 1.933 179 A HA -0.247 4.073 4.320 0.000 0.000 0.218 179 A C 2.401 179.952 177.584 -0.055 0.000 1.175 179 A CA 1.995 54.008 52.037 -0.039 0.000 0.628 179 A CB -0.553 18.421 19.000 -0.043 0.000 0.814 179 A HN 0.490 nan 8.150 nan 0.000 0.444 180 R N -0.499 119.933 120.500 -0.114 0.000 2.092 180 R HA -0.078 4.262 4.340 0.000 0.000 0.231 180 R C 1.897 178.194 176.300 -0.005 0.000 1.119 180 R CA 1.609 57.603 56.100 -0.176 0.000 0.970 180 R CB -0.345 29.672 30.300 -0.472 0.000 0.864 180 R HN 0.304 nan 8.270 nan 0.000 0.440 181 V N 0.887 120.884 119.914 0.139 0.000 2.295 181 V HA -0.225 3.895 4.120 0.000 0.000 0.246 181 V C 2.330 178.494 176.094 0.116 0.000 1.049 181 V CA 1.930 64.368 62.300 0.230 0.000 1.024 181 V CB -0.463 31.489 31.823 0.214 0.000 0.648 181 V HN 0.375 nan 8.190 nan 0.000 0.447 182 R N 0.023 120.563 120.500 0.066 0.000 2.120 182 R HA -0.109 4.231 4.340 0.000 0.000 0.234 182 R C 2.116 178.434 176.300 0.030 0.000 1.123 182 R CA 1.171 57.296 56.100 0.042 0.000 0.975 182 R CB -0.181 30.134 30.300 0.025 0.000 0.866 182 R HN 0.502 nan 8.270 nan 0.000 0.446 183 K N -0.540 119.870 120.400 0.017 0.000 2.393 183 K HA 0.138 4.459 4.320 0.000 0.000 0.193 183 K C 1.191 177.799 176.600 0.013 0.000 1.026 183 K CA 0.249 56.539 56.287 0.005 0.000 1.064 183 K CB 0.694 33.184 32.500 -0.017 0.000 0.833 183 K HN -0.075 nan 8.250 nan 0.000 0.521 184 S N 1.134 116.857 115.700 0.037 0.000 2.631 184 S HA 0.072 4.542 4.470 0.000 0.000 0.217 184 S C -0.061 174.574 174.600 0.059 0.000 0.958 184 S CA 0.096 58.328 58.200 0.054 0.000 0.920 184 S CB -0.065 63.201 63.200 0.110 0.000 0.776 184 S HN 0.237 nan 8.310 nan 0.000 0.517 185 K N 0.133 120.562 120.400 0.049 0.000 3.069 185 K HA -0.224 4.096 4.320 0.000 0.000 0.267 185 K C 0.795 177.425 176.600 0.050 0.000 1.082 185 K CA 0.309 56.621 56.287 0.042 0.000 0.782 185 K CB -2.090 30.429 32.500 0.031 0.000 1.230 185 K HN 0.596 nan 8.250 nan 0.000 0.488 186 G N -0.159 108.681 108.800 0.067 0.000 2.176 186 G HA2 -0.301 3.659 3.960 0.000 0.000 0.253 186 G HA3 -0.301 3.659 3.960 0.000 0.000 0.253 186 G C 0.540 175.487 174.900 0.079 0.000 0.979 186 G CA 0.457 45.597 45.100 0.067 0.000 0.641 186 G HN 0.185 nan 8.290 nan 0.000 0.530 187 K N -0.741 119.719 120.400 0.100 0.000 2.404 187 K HA 0.290 4.610 4.320 0.000 0.000 0.194 187 K C -0.109 176.607 176.600 0.193 0.000 1.023 187 K CA -0.097 56.258 56.287 0.112 0.000 1.094 187 K CB 0.249 32.803 32.500 0.089 0.000 0.841 187 K HN 0.597 nan 8.250 nan 0.000 0.523 188 Y N 0.024 120.362 120.300 0.063 0.000 2.433 188 Y HA 0.488 5.038 4.550 0.000 0.000 0.337 188 Y C -1.474 174.497 175.900 0.119 0.000 1.026 188 Y CA -1.289 56.865 58.100 0.090 0.000 1.037 188 Y CB 1.546 40.042 38.460 0.061 0.000 1.245 188 Y HN -0.035 nan 8.280 nan 0.000 0.443 189 A N 4.876 127.465 122.820 -0.384 0.000 2.355 189 A HA 0.667 4.987 4.320 0.000 0.000 0.324 189 A C -2.435 174.909 177.584 -0.401 0.000 1.117 189 A CA -0.581 51.323 52.037 -0.222 0.000 0.785 189 A CB 0.946 19.882 19.000 -0.106 0.000 1.254 189 A HN 0.697 nan 8.150 nan 0.000 0.453 190 Y N 1.566 121.733 120.300 -0.222 0.000 2.364 190 Y HA 0.605 5.155 4.550 0.000 0.000 0.340 190 Y C -1.019 174.884 175.900 0.004 0.000 0.975 190 Y CA -1.201 56.846 58.100 -0.089 0.000 1.089 190 Y CB 1.426 39.961 38.460 0.126 0.000 1.192 190 Y HN 0.555 nan 8.280 nan 0.000 0.454 191 L N 8.126 129.137 121.223 -0.353 0.000 2.257 191 L HA 0.561 4.901 4.340 0.000 0.000 0.290 191 L C -0.605 175.948 176.870 -0.528 0.000 1.044 191 L CA -0.383 54.290 54.840 -0.278 0.000 0.810 191 L CB 0.482 42.501 42.059 -0.067 0.000 1.193 191 L HN 0.661 nan 8.230 nan 0.000 0.425 192 L N -0.066 120.949 121.223 -0.347 0.000 2.491 192 L HA 0.629 4.969 4.340 0.000 0.000 0.254 192 L C -0.868 175.945 176.870 -0.095 0.000 1.048 192 L CA -1.100 53.580 54.840 -0.265 0.000 0.855 192 L CB 1.883 43.802 42.059 -0.233 0.000 1.466 192 L HN 0.337 nan 8.230 nan 0.000 0.409 193 E N 0.693 120.873 120.200 -0.033 0.000 2.392 193 E HA 0.066 4.416 4.350 0.000 0.000 0.264 193 E C 0.943 177.576 176.600 0.055 0.000 1.024 193 E CA 0.473 56.865 56.400 -0.012 0.000 0.903 193 E CB 1.283 31.006 29.700 0.039 0.000 0.963 193 E HN 0.758 nan 8.360 nan 0.000 0.432 194 S N 1.877 117.579 115.700 0.003 0.000 2.387 194 S HA -0.285 4.185 4.470 0.000 0.000 0.230 194 S C 1.943 176.636 174.600 0.155 0.000 1.035 194 S CA 1.937 60.165 58.200 0.047 0.000 1.014 194 S CB -0.916 62.271 63.200 -0.021 0.000 0.836 194 S HN 0.733 nan 8.310 nan 0.000 0.466 195 T N 0.688 115.350 114.554 0.180 0.000 2.652 195 T HA -0.106 4.244 4.350 0.000 0.000 0.267 195 T C 1.777 176.850 174.700 0.622 0.000 1.039 195 T CA 1.708 64.034 62.100 0.376 0.000 1.153 195 T CB -0.650 68.487 68.868 0.448 0.000 0.863 195 T HN 0.319 nan 8.240 nan 0.000 0.428 196 M N 1.915 121.804 119.600 0.483 0.000 2.132 196 M HA 0.065 4.545 4.480 0.000 0.000 0.263 196 M C 2.379 178.905 176.300 0.377 0.000 1.065 196 M CA 1.152 56.712 55.300 0.434 0.000 1.122 196 M CB -0.902 31.913 32.600 0.358 0.000 1.365 196 M HN 0.209 nan 8.290 nan 0.000 0.411 197 N N 0.525 119.400 118.700 0.292 0.000 2.069 197 N HA -0.183 4.557 4.740 0.000 0.000 0.191 197 N C 1.517 177.171 175.510 0.239 0.000 1.031 197 N CA 1.648 54.835 53.050 0.227 0.000 0.852 197 N CB -0.087 38.494 38.487 0.158 0.000 1.018 197 N HN 0.469 nan 8.380 nan 0.000 0.423 198 E N -1.400 118.985 120.200 0.310 0.000 2.204 198 E HA -0.199 4.151 4.350 0.000 0.000 0.194 198 E C 1.589 178.417 176.600 0.381 0.000 0.989 198 E CA 0.724 57.339 56.400 0.358 0.000 0.824 198 E CB -0.184 29.767 29.700 0.417 0.000 0.756 198 E HN 0.502 nan 8.360 nan 0.000 0.477 199 Y N 1.236 121.670 120.300 0.223 0.000 2.153 199 Y HA -0.177 4.373 4.550 0.000 0.000 0.289 199 Y C 1.920 177.784 175.900 -0.061 0.000 1.127 199 Y CA 1.171 59.176 58.100 -0.157 0.000 1.131 199 Y CB -0.114 38.026 38.460 -0.534 0.000 0.995 199 Y HN -0.069 nan 8.280 nan 0.000 0.505 200 I N 1.127 121.591 120.570 -0.176 0.000 2.361 200 I HA -0.267 3.903 4.170 0.000 0.000 0.251 200 I C 2.371 178.404 176.117 -0.139 0.000 1.133 200 I CA 1.743 62.903 61.300 -0.233 0.000 1.413 200 I CB -1.353 36.662 38.000 0.025 0.000 1.073 200 I HN 0.453 nan 8.210 nan 0.000 0.424 201 E N 0.606 120.795 120.200 -0.018 0.000 2.265 201 E HA -0.215 4.135 4.350 0.000 0.000 0.196 201 E C 1.180 177.779 176.600 -0.000 0.000 0.996 201 E CA 0.862 57.277 56.400 0.025 0.000 0.832 201 E CB 0.265 30.021 29.700 0.093 0.000 0.756 201 E HN 0.416 nan 8.360 nan 0.000 0.491 202 Q N 0.445 120.214 119.800 -0.053 0.000 2.201 202 Q HA 0.141 4.481 4.340 0.000 0.000 0.217 202 Q C -0.508 175.409 176.000 -0.139 0.000 0.860 202 Q CA 0.093 55.872 55.803 -0.040 0.000 0.984 202 Q CB 0.736 29.500 28.738 0.044 0.000 1.095 202 Q HN 0.027 nan 8.270 nan 0.000 0.477 203 R N 0.559 120.939 120.500 -0.200 0.000 2.637 203 R HA 0.428 4.768 4.340 0.000 0.000 0.291 203 R C 0.129 176.368 176.300 -0.102 0.000 0.963 203 R CA -0.662 55.315 56.100 -0.205 0.000 0.901 203 R CB 1.408 31.500 30.300 -0.345 0.000 1.160 203 R HN -0.037 nan 8.270 nan 0.000 0.457 204 K N 2.665 123.026 120.400 -0.065 0.000 2.380 204 K HA 0.072 4.392 4.320 0.000 0.000 0.267 204 K C -1.370 175.212 176.600 -0.030 0.000 0.990 204 K CA -0.993 55.275 56.287 -0.033 0.000 0.946 204 K CB 0.445 32.934 32.500 -0.019 0.000 0.937 204 K HN 0.332 nan 8.250 nan 0.000 0.491 205 P HA 0.072 nan 4.420 nan 0.000 0.258 205 P C -0.726 176.571 177.300 -0.004 0.000 1.403 205 P CA -0.009 63.087 63.100 -0.006 0.000 0.826 205 P CB -0.504 31.197 31.700 0.001 0.000 1.414 206 c N 1.076 119.669 118.600 -0.011 0.000 4.167 206 c HA -0.120 4.450 4.570 0.000 0.000 0.302 206 c C 1.109 175.204 174.090 0.009 0.000 1.384 206 c CA 1.002 57.330 56.329 -0.003 0.000 2.041 206 c CB -3.106 39.405 42.510 0.002 0.000 1.303 206 c HN 0.528 nan 8.230 nan 0.000 0.718 207 D N -0.591 119.816 120.400 0.012 0.000 2.431 207 D HA 0.166 4.806 4.640 0.000 0.000 0.213 207 D C 0.540 176.859 176.300 0.031 0.000 1.130 207 D CA 0.721 54.733 54.000 0.021 0.000 0.834 207 D CB 0.039 40.851 40.800 0.020 0.000 0.985 207 D HN 0.691 nan 8.370 nan 0.000 0.504 208 T N -2.600 111.975 114.554 0.034 0.000 2.942 208 T HA 0.699 5.049 4.350 0.000 0.000 0.289 208 T C -0.253 174.477 174.700 0.050 0.000 1.044 208 T CA -0.965 61.164 62.100 0.050 0.000 1.023 208 T CB 2.473 71.379 68.868 0.063 0.000 1.123 208 T HN 0.102 nan 8.240 nan 0.000 0.512 209 M N 1.358 120.993 119.600 0.058 0.000 2.421 209 M HA 0.468 4.948 4.480 0.000 0.000 0.287 209 M C -1.576 174.760 176.300 0.060 0.000 1.183 209 M CA -0.755 54.578 55.300 0.055 0.000 0.916 209 M CB 2.369 34.995 32.600 0.042 0.000 1.701 209 M HN 0.873 nan 8.290 nan 0.000 0.470 210 K N 3.904 124.343 120.400 0.064 0.000 2.258 210 K HA 0.617 4.937 4.320 0.000 0.000 0.284 210 K C -1.313 175.310 176.600 0.039 0.000 1.051 210 K CA -0.575 55.747 56.287 0.059 0.000 0.923 210 K CB 0.894 33.438 32.500 0.074 0.000 1.046 210 K HN 0.545 nan 8.250 nan 0.000 0.474 211 V N 0.650 120.580 119.914 0.027 0.000 2.823 211 V HA 0.896 5.016 4.120 0.000 0.000 0.312 211 V C 0.110 176.210 176.094 0.011 0.000 1.072 211 V CA 0.029 62.339 62.300 0.017 0.000 0.937 211 V CB 0.817 32.647 31.823 0.011 0.000 1.013 211 V HN 1.092 nan 8.190 nan 0.000 0.430 212 G N 1.724 110.529 108.800 0.010 0.000 2.829 212 G HA2 0.350 4.310 3.960 0.000 0.000 0.628 212 G HA3 0.350 4.310 3.960 0.000 0.000 0.628 212 G C 0.183 175.088 174.900 0.008 0.000 1.412 212 G CA -0.099 45.007 45.100 0.011 0.000 0.864 212 G HN 2.143 nan 8.290 nan 0.000 0.544 213 G N -0.248 108.558 108.800 0.010 0.000 2.504 213 G HA2 0.525 4.485 3.960 0.000 0.000 0.288 213 G HA3 0.525 4.485 3.960 0.000 0.000 0.288 213 G C 0.195 175.088 174.900 -0.012 0.000 1.182 213 G CA -0.162 44.937 45.100 -0.001 0.000 0.894 213 G HN 0.851 nan 8.290 nan 0.000 0.521 214 N N -0.414 118.262 118.700 -0.040 0.000 2.441 214 N HA 0.047 4.787 4.740 0.000 0.000 0.251 214 N C 1.506 176.962 175.510 -0.090 0.000 1.242 214 N CA -0.304 52.694 53.050 -0.086 0.000 0.898 214 N CB 1.308 39.726 38.487 -0.116 0.000 1.100 214 N HN 0.329 nan 8.380 nan 0.000 0.443 215 L N -0.173 120.940 121.223 -0.183 0.000 2.341 215 L HA 0.029 4.369 4.340 0.000 0.000 0.214 215 L C 0.363 177.083 176.870 -0.251 0.000 1.115 215 L CA 0.692 55.411 54.840 -0.202 0.000 0.820 215 L CB -0.334 41.411 42.059 -0.524 0.000 0.944 215 L HN 0.632 nan 8.230 nan 0.000 0.452 216 D N -2.455 117.735 120.400 -0.350 0.000 2.759 216 D HA 0.320 4.960 4.640 0.000 0.000 0.321 216 D C -0.917 175.246 176.300 -0.228 0.000 1.267 216 D CA -0.567 53.265 54.000 -0.279 0.000 0.933 216 D CB 1.533 42.061 40.800 -0.453 0.000 1.431 216 D HN -0.288 nan 8.370 nan 0.000 0.504 217 S N -0.964 114.623 115.700 -0.187 0.000 2.677 217 S HA 0.670 5.140 4.470 0.000 0.000 0.283 217 S C -0.673 173.813 174.600 -0.190 0.000 1.159 217 S CA -0.919 57.175 58.200 -0.178 0.000 1.001 217 S CB 1.427 64.551 63.200 -0.127 0.000 1.032 217 S HN 0.691 nan 8.310 nan 0.000 0.487 218 K N 0.930 121.187 120.400 -0.238 0.000 2.395 218 K HA 0.840 5.160 4.320 0.000 0.000 0.272 218 K C -0.575 175.828 176.600 -0.328 0.000 0.984 218 K CA -1.225 54.910 56.287 -0.252 0.000 0.816 218 K CB 0.799 33.149 32.500 -0.249 0.000 1.504 218 K HN 0.647 nan 8.250 nan 0.000 0.375 219 G N -0.409 108.177 108.800 -0.357 0.000 2.695 219 G HA2 0.577 4.537 3.960 0.000 0.000 0.290 219 G HA3 0.577 4.537 3.960 0.000 0.000 0.290 219 G C -2.015 172.620 174.900 -0.441 0.000 1.410 219 G CA -0.627 44.203 45.100 -0.452 0.000 0.844 219 G HN 0.285 nan 8.290 nan 0.000 0.478 220 Y N -0.435 119.553 120.300 -0.520 0.000 2.334 220 Y HA 0.717 5.267 4.550 0.000 0.000 0.328 220 Y C 0.883 176.416 175.900 -0.612 0.000 1.130 220 Y CA -0.870 56.865 58.100 -0.609 0.000 1.163 220 Y CB 2.092 40.014 38.460 -0.896 0.000 1.207 220 Y HN 0.739 nan 8.280 nan 0.000 0.471 221 G N 1.887 110.695 108.800 0.014 0.000 2.619 221 G HA2 0.631 4.591 3.960 0.000 0.000 0.296 221 G HA3 0.631 4.591 3.960 0.000 0.000 0.296 221 G C -1.436 173.841 174.900 0.628 0.000 1.334 221 G CA -0.951 44.345 45.100 0.326 0.000 0.934 221 G HN 0.543 nan 8.290 nan 0.000 0.476 222 I N 1.311 122.202 120.570 0.534 0.000 2.371 222 I HA 0.441 4.611 4.170 0.000 0.000 0.290 222 I C 0.724 176.945 176.117 0.174 0.000 1.028 222 I CA -0.316 61.169 61.300 0.309 0.000 1.345 222 I CB 1.486 39.590 38.000 0.173 0.000 1.407 222 I HN 0.515 nan 8.210 nan 0.000 0.501 223 A N 5.038 127.857 122.820 -0.001 0.000 2.325 223 A HA 0.855 5.175 4.320 0.000 0.000 0.333 223 A C -0.143 177.304 177.584 -0.230 0.000 1.155 223 A CA -0.400 51.461 52.037 -0.294 0.000 0.814 223 A CB 1.217 19.857 19.000 -0.600 0.000 1.206 223 A HN 0.724 nan 8.150 nan 0.000 0.482 224 T N -0.323 114.074 114.554 -0.262 0.000 2.896 224 T HA 0.747 5.097 4.350 0.000 0.000 0.297 224 T C -3.199 171.362 174.700 -0.232 0.000 1.108 224 T CA -2.009 59.969 62.100 -0.203 0.000 1.004 224 T CB 1.529 70.311 68.868 -0.142 0.000 1.159 224 T HN 0.311 nan 8.240 nan 0.000 0.499 225 P HA 0.249 nan 4.420 nan 0.000 0.272 225 P C -0.358 176.841 177.300 -0.168 0.000 1.223 225 P CA -0.561 62.418 63.100 -0.201 0.000 0.784 225 P CB 0.396 31.997 31.700 -0.164 0.000 0.923 226 K N 1.266 121.566 120.400 -0.167 0.000 2.448 226 K HA 0.231 4.551 4.320 0.000 0.000 0.278 226 K C 1.264 177.808 176.600 -0.094 0.000 1.009 226 K CA 1.144 57.357 56.287 -0.124 0.000 0.995 226 K CB -0.428 32.003 32.500 -0.115 0.000 0.917 226 K HN 0.845 nan 8.250 nan 0.000 0.481 227 G N 1.474 110.230 108.800 -0.073 0.000 2.179 227 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 227 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 227 G C 0.221 175.086 174.900 -0.059 0.000 0.977 227 G CA 0.445 45.511 45.100 -0.057 0.000 0.641 227 G HN 0.614 nan 8.290 nan 0.000 0.533 228 S N 0.436 116.092 115.700 -0.073 0.000 2.560 228 S HA 0.452 4.922 4.470 0.000 0.000 0.284 228 S C 1.836 176.401 174.600 -0.057 0.000 1.327 228 S CA 0.929 59.083 58.200 -0.076 0.000 1.055 228 S CB 0.851 63.992 63.200 -0.099 0.000 0.868 228 S HN 1.504 nan 8.310 nan 0.000 0.506 229 S N 4.595 120.264 115.700 -0.052 0.000 2.607 229 S HA 0.106 4.576 4.470 0.000 0.000 0.224 229 S C 1.344 175.927 174.600 -0.027 0.000 0.969 229 S CA 0.092 58.272 58.200 -0.033 0.000 0.927 229 S CB -0.383 62.801 63.200 -0.027 0.000 0.772 229 S HN 0.729 nan 8.310 nan 0.000 0.533 230 L N 0.666 121.859 121.223 -0.050 0.000 2.354 230 L HA 0.270 4.610 4.340 0.000 0.000 0.212 230 L C 2.792 179.656 176.870 -0.010 0.000 1.091 230 L CA 0.510 55.327 54.840 -0.039 0.000 0.828 230 L CB -0.978 41.009 42.059 -0.120 0.000 0.973 230 L HN 0.475 nan 8.230 nan 0.000 0.461 231 G N 1.056 109.840 108.800 -0.027 0.000 2.529 231 G HA2 -0.426 3.534 3.960 0.000 0.000 0.219 231 G HA3 -0.426 3.534 3.960 0.000 0.000 0.219 231 G C 1.289 176.196 174.900 0.013 0.000 1.177 231 G CA 1.575 46.667 45.100 -0.013 0.000 0.773 231 G HN 0.393 nan 8.290 nan 0.000 0.573 232 N N 1.115 119.823 118.700 0.013 0.000 2.043 232 N HA -0.039 4.701 4.740 0.000 0.000 0.193 232 N C 2.418 177.949 175.510 0.034 0.000 1.037 232 N CA 2.250 55.313 53.050 0.022 0.000 0.851 232 N CB -0.526 37.972 38.487 0.017 0.000 1.027 232 N HN 0.293 nan 8.380 nan 0.000 0.422 233 A N -0.104 122.743 122.820 0.046 0.000 1.902 233 A HA -0.067 4.253 4.320 0.000 0.000 0.217 233 A C 2.461 180.088 177.584 0.071 0.000 1.181 233 A CA 1.635 53.710 52.037 0.064 0.000 0.623 233 A CB -0.926 18.128 19.000 0.091 0.000 0.818 233 A HN 0.214 nan 8.150 nan 0.000 0.443 234 V N 0.761 120.724 119.914 0.081 0.000 2.343 234 V HA -0.268 3.852 4.120 0.000 0.000 0.247 234 V C 2.437 178.567 176.094 0.060 0.000 1.051 234 V CA 2.347 64.697 62.300 0.083 0.000 1.036 234 V CB -1.086 30.786 31.823 0.082 0.000 0.654 234 V HN 0.773 nan 8.190 nan 0.000 0.451 235 N N 0.346 119.079 118.700 0.055 0.000 2.084 235 N HA -0.150 4.590 4.740 0.000 0.000 0.190 235 N C 1.678 177.211 175.510 0.038 0.000 1.030 235 N CA 1.720 54.803 53.050 0.055 0.000 0.849 235 N CB -0.299 38.217 38.487 0.048 0.000 1.012 235 N HN 0.433 nan 8.380 nan 0.000 0.423 236 L N -0.328 120.911 121.223 0.027 0.000 2.131 236 L HA -0.062 4.278 4.340 0.000 0.000 0.210 236 L C 2.437 179.298 176.870 -0.016 0.000 1.092 236 L CA 1.083 55.929 54.840 0.011 0.000 0.759 236 L CB -0.643 41.425 42.059 0.015 0.000 0.903 236 L HN 0.252 nan 8.230 nan 0.000 0.435 237 A N -0.160 122.650 122.820 -0.017 0.000 1.902 237 A HA -0.138 4.182 4.320 0.000 0.000 0.217 237 A C 2.357 179.881 177.584 -0.099 0.000 1.181 237 A CA 1.657 53.643 52.037 -0.085 0.000 0.623 237 A CB -0.772 18.204 19.000 -0.039 0.000 0.818 237 A HN 0.178 nan 8.150 nan 0.000 0.443 238 V N 0.226 120.129 119.914 -0.018 0.000 2.343 238 V HA -0.270 3.850 4.120 0.000 0.000 0.247 238 V C 2.569 178.671 176.094 0.014 0.000 1.051 238 V CA 1.993 64.307 62.300 0.024 0.000 1.036 238 V CB -0.762 31.126 31.823 0.108 0.000 0.654 238 V HN 0.576 nan 8.190 nan 0.000 0.451 239 L N -0.205 121.022 121.223 0.007 0.000 2.083 239 L HA -0.223 4.117 4.340 0.000 0.000 0.209 239 L C 2.575 179.430 176.870 -0.026 0.000 1.083 239 L CA 2.022 56.863 54.840 0.002 0.000 0.752 239 L CB -0.630 41.432 42.059 0.004 0.000 0.899 239 L HN 0.338 nan 8.230 nan 0.000 0.433 240 K N 0.780 121.139 120.400 -0.068 0.000 2.026 240 K HA -0.165 4.155 4.320 0.000 0.000 0.208 240 K C 2.168 178.699 176.600 -0.115 0.000 1.048 240 K CA 1.226 57.451 56.287 -0.104 0.000 0.929 240 K CB -0.084 32.307 32.500 -0.182 0.000 0.713 240 K HN 0.203 nan 8.250 nan 0.000 0.439 241 L N 1.052 122.185 121.223 -0.150 0.000 2.079 241 L HA -0.221 4.119 4.340 0.000 0.000 0.210 241 L C 2.533 179.392 176.870 -0.019 0.000 1.081 241 L CA 1.659 56.439 54.840 -0.101 0.000 0.752 241 L CB -0.728 41.273 42.059 -0.096 0.000 0.896 241 L HN 0.478 nan 8.230 nan 0.000 0.433 242 N N 0.124 118.828 118.700 0.008 0.000 2.106 242 N HA -0.212 4.528 4.740 0.000 0.000 0.188 242 N C 1.711 177.233 175.510 0.020 0.000 1.029 242 N CA 1.160 54.231 53.050 0.036 0.000 0.848 242 N CB 0.111 38.626 38.487 0.047 0.000 1.007 242 N HN 0.373 nan 8.380 nan 0.000 0.423 243 E N 0.136 120.339 120.200 0.004 0.000 2.204 243 E HA -0.155 4.195 4.350 0.000 0.000 0.194 243 E C 1.547 178.150 176.600 0.005 0.000 0.989 243 E CA 0.745 57.147 56.400 0.003 0.000 0.824 243 E CB 0.104 29.802 29.700 -0.003 0.000 0.756 243 E HN 0.501 nan 8.360 nan 0.000 0.477 244 Q N -0.886 118.914 119.800 0.001 0.000 2.444 244 Q HA 0.052 4.392 4.340 0.000 0.000 0.206 244 Q C 1.057 177.069 176.000 0.019 0.000 0.948 244 Q CA 0.437 56.246 55.803 0.010 0.000 0.946 244 Q CB 0.759 29.502 28.738 0.008 0.000 1.027 244 Q HN 0.398 nan 8.270 nan 0.000 0.513 245 G N 0.873 109.687 108.800 0.023 0.000 2.179 245 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 245 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 245 G C 0.608 175.534 174.900 0.043 0.000 0.977 245 G CA 0.322 45.442 45.100 0.034 0.000 0.641 245 G HN 0.388 nan 8.290 nan 0.000 0.533 246 L N 0.408 121.652 121.223 0.035 0.000 2.046 246 L HA 0.079 4.419 4.340 0.000 0.000 0.208 246 L C 2.774 179.676 176.870 0.052 0.000 1.077 246 L CA 2.574 57.434 54.840 0.035 0.000 0.747 246 L CB -0.811 41.257 42.059 0.015 0.000 0.896 246 L HN 0.490 nan 8.230 nan 0.000 0.432 247 L N -0.379 120.890 121.223 0.076 0.000 2.083 247 L HA -0.233 4.107 4.340 0.000 0.000 0.209 247 L C 2.345 179.336 176.870 0.201 0.000 1.083 247 L CA 1.337 56.271 54.840 0.156 0.000 0.752 247 L CB -0.733 41.449 42.059 0.205 0.000 0.899 247 L HN 0.274 nan 8.230 nan 0.000 0.433 248 D N 0.147 120.627 120.400 0.133 0.000 2.144 248 D HA -0.187 4.453 4.640 0.000 0.000 0.200 248 D C 2.093 178.476 176.300 0.139 0.000 0.978 248 D CA 1.070 55.143 54.000 0.121 0.000 0.833 248 D CB 0.019 40.865 40.800 0.077 0.000 0.961 248 D HN 0.282 nan 8.370 nan 0.000 0.470 249 K N 0.896 121.365 120.400 0.114 0.000 2.026 249 K HA -0.093 4.227 4.320 0.000 0.000 0.208 249 K C 2.294 178.982 176.600 0.146 0.000 1.048 249 K CA 0.714 57.062 56.287 0.103 0.000 0.929 249 K CB -0.098 32.442 32.500 0.066 0.000 0.713 249 K HN 0.083 nan 8.250 nan 0.000 0.439 250 L N 0.725 122.055 121.223 0.178 0.000 2.141 250 L HA -0.159 4.181 4.340 0.000 0.000 0.209 250 L C 2.556 179.775 176.870 0.581 0.000 1.094 250 L CA 1.030 56.043 54.840 0.287 0.000 0.763 250 L CB -0.419 41.641 42.059 0.002 0.000 0.908 250 L HN 0.181 nan 8.230 nan 0.000 0.437 251 K N 0.800 121.503 120.400 0.504 0.000 2.002 251 K HA -0.147 4.173 4.320 0.000 0.000 0.209 251 K C 1.880 178.693 176.600 0.356 0.000 1.048 251 K CA 1.508 58.002 56.287 0.345 0.000 0.930 251 K CB -0.168 32.361 32.500 0.048 0.000 0.714 251 K HN 0.186 nan 8.250 nan 0.000 0.438 252 N N 0.810 119.683 118.700 0.289 0.000 2.166 252 N HA -0.176 4.564 4.740 0.000 0.000 0.186 252 N C 1.591 177.233 175.510 0.219 0.000 1.019 252 N CA 1.196 54.430 53.050 0.307 0.000 0.856 252 N CB -0.203 38.421 38.487 0.230 0.000 0.993 252 N HN 0.339 nan 8.380 nan 0.000 0.426 253 K N 0.037 120.514 120.400 0.129 0.000 2.032 253 K HA -0.148 4.172 4.320 0.000 0.000 0.209 253 K C 1.350 177.803 176.600 -0.244 0.000 1.048 253 K CA 1.367 57.579 56.287 -0.125 0.000 0.927 253 K CB -0.133 32.199 32.500 -0.280 0.000 0.712 253 K HN 0.196 nan 8.250 nan 0.000 0.441 254 W N -1.237 120.210 121.300 0.245 0.000 3.077 254 W HA 0.119 4.779 4.660 0.000 0.000 0.266 254 W C 1.747 178.269 176.519 0.004 0.000 1.300 254 W CA -0.800 56.619 57.345 0.124 0.000 1.586 254 W CB 0.189 29.708 29.460 0.100 0.000 1.103 254 W HN 0.183 nan 8.180 nan 0.000 0.652 255 W N -2.123 119.159 121.300 -0.029 0.000 3.008 255 W HA -0.008 4.652 4.660 -0.000 0.000 0.259 255 W C 1.340 177.569 176.519 -0.483 0.000 1.045 255 W CA 0.721 57.855 57.345 -0.352 0.000 1.814 255 W CB -0.614 28.310 29.460 -0.893 0.000 1.089 255 W HN -0.140 nan 8.180 nan 0.000 0.606 256 Y N 0.063 120.575 120.300 0.354 0.000 2.522 256 Y HA 0.050 4.600 4.550 0.000 0.000 0.277 256 Y C 1.948 177.914 175.900 0.109 0.000 1.104 256 Y CA 0.220 58.437 58.100 0.195 0.000 1.260 256 Y CB -0.973 37.586 38.460 0.165 0.000 1.151 256 Y HN -0.209 nan 8.280 nan 0.000 0.539 257 D N 0.495 121.004 120.400 0.181 0.000 2.264 257 D HA -0.093 4.547 4.640 0.000 0.000 0.208 257 D C 1.373 177.692 176.300 0.032 0.000 0.966 257 D CA 0.955 55.001 54.000 0.077 0.000 0.864 257 D CB 0.074 40.877 40.800 0.004 0.000 0.933 257 D HN 0.230 nan 8.370 nan 0.000 0.499 258 K N 0.741 121.162 120.400 0.033 0.000 2.404 258 K HA 0.124 4.444 4.320 0.000 0.000 0.194 258 K C 0.965 177.588 176.600 0.038 0.000 1.023 258 K CA -0.160 56.140 56.287 0.022 0.000 1.094 258 K CB 0.201 32.732 32.500 0.051 0.000 0.841 258 K HN -0.027 nan 8.250 nan 0.000 0.523 259 G N 1.628 110.471 108.800 0.070 0.000 2.224 259 G HA2 -0.121 3.839 3.960 0.000 0.000 0.239 259 G HA3 -0.121 3.839 3.960 0.000 0.000 0.239 259 G C 0.203 175.122 174.900 0.032 0.000 1.240 259 G CA -0.059 45.081 45.100 0.068 0.000 0.896 259 G HN 0.254 nan 8.290 nan 0.000 0.496 260 E N 0.582 120.784 120.200 0.004 0.000 2.526 260 E HA 0.122 4.472 4.350 0.000 0.000 0.208 260 E C 0.360 176.962 176.600 0.003 0.000 0.997 260 E CA -0.299 56.100 56.400 -0.002 0.000 0.961 260 E CB 0.509 30.195 29.700 -0.024 0.000 1.030 260 E HN 0.481 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.609 118.600 0.015 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.340 56.329 0.018 0.000 1.963 261 c CB 0.000 42.521 42.510 0.018 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568