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 1xbo_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHEDLE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.666 176.600 0.110 0.000 1.382 2 E CA 0.000 56.444 56.400 0.073 0.000 0.976 2 E CB 0.000 29.735 29.700 0.058 0.000 0.812 3 M N 0.056 119.729 119.600 0.121 0.000 2.296 3 M HA 0.169 4.647 4.480 -0.003 0.000 0.265 3 M C 1.860 178.333 176.300 0.288 0.000 1.064 3 M CA 2.009 57.429 55.300 0.200 0.000 1.109 3 M CB -0.183 32.486 32.600 0.115 0.000 1.396 3 M HN 0.148 nan 8.290 nan 0.000 0.430 4 E N 1.322 121.636 120.200 0.191 0.000 2.216 4 E HA -0.147 4.201 4.350 -0.003 0.000 0.192 4 E C 2.114 178.848 176.600 0.224 0.000 0.988 4 E CA 0.751 57.272 56.400 0.202 0.000 0.834 4 E CB 0.096 29.856 29.700 0.101 0.000 0.772 4 E HN 0.619 nan 8.360 nan 0.000 0.479 5 K N 1.054 121.549 120.400 0.159 0.000 2.025 5 K HA -0.218 4.100 4.320 -0.003 0.000 0.207 5 K C 2.087 178.755 176.600 0.112 0.000 1.049 5 K CA 1.579 57.936 56.287 0.116 0.000 0.933 5 K CB -0.108 32.438 32.500 0.077 0.000 0.714 5 K HN 0.073 nan 8.250 nan 0.000 0.438 6 E N -0.348 119.933 120.200 0.134 0.000 2.160 6 E HA -0.216 4.132 4.350 -0.003 0.000 0.195 6 E C 1.850 178.461 176.600 0.018 0.000 0.991 6 E CA 0.944 57.388 56.400 0.073 0.000 0.810 6 E CB -0.198 29.590 29.700 0.146 0.000 0.742 6 E HN 0.356 nan 8.360 nan 0.000 0.466 7 F N 1.904 121.878 119.950 0.040 0.000 2.102 7 F HA -0.167 4.358 4.527 -0.002 0.000 0.298 7 F C 2.178 177.997 175.800 0.032 0.000 1.105 7 F CA 1.597 59.629 58.000 0.053 0.000 1.239 7 F CB 0.034 39.142 39.000 0.179 0.000 0.991 7 F HN 0.012 nan 8.300 nan 0.000 0.474 8 E N 0.017 120.308 120.200 0.152 0.000 2.077 8 E HA -0.264 4.084 4.350 -0.003 0.000 0.193 8 E C 2.023 178.580 176.600 -0.071 0.000 0.989 8 E CA 1.291 57.724 56.400 0.056 0.000 0.800 8 E CB -0.760 28.998 29.700 0.096 0.000 0.746 8 E HN 0.469 nan 8.360 nan 0.000 0.452 9 Q N 1.246 120.993 119.800 -0.089 0.000 1.975 9 Q HA -0.111 4.227 4.340 -0.003 0.000 0.205 9 Q C 2.210 178.058 176.000 -0.254 0.000 0.990 9 Q CA 1.545 57.266 55.803 -0.136 0.000 0.845 9 Q CB -0.533 28.138 28.738 -0.112 0.000 0.913 9 Q HN 0.320 nan 8.270 nan 0.000 0.420 10 I N 0.559 120.873 120.570 -0.427 0.000 2.208 10 I HA -0.270 3.898 4.170 -0.003 0.000 0.245 10 I C 1.916 177.660 176.117 -0.621 0.000 1.097 10 I CA 1.509 62.380 61.300 -0.715 0.000 1.363 10 I CB -0.463 36.698 38.000 -1.397 0.000 1.051 10 I HN 0.287 nan 8.210 nan 0.000 0.413 11 D N 1.007 121.133 120.400 -0.458 0.000 2.084 11 D HA -0.214 4.424 4.640 -0.003 0.000 0.194 11 D C 2.139 178.367 176.300 -0.121 0.000 0.990 11 D CA 1.234 55.126 54.000 -0.181 0.000 0.826 11 D CB -0.131 40.542 40.800 -0.211 0.000 0.971 11 D HN 0.157 nan 8.370 nan 0.000 0.453 12 K N 0.065 120.392 120.400 -0.122 0.000 2.113 12 K HA -0.130 4.188 4.320 -0.003 0.000 0.208 12 K C 0.800 177.353 176.600 -0.079 0.000 1.047 12 K CA 1.649 57.892 56.287 -0.075 0.000 0.928 12 K CB -0.038 32.424 32.500 -0.064 0.000 0.716 12 K HN 0.165 nan 8.250 nan 0.000 0.446 13 S N -0.709 114.919 115.700 -0.121 0.000 2.581 13 S HA 0.259 4.727 4.470 -0.003 0.000 0.245 13 S C 0.439 174.970 174.600 -0.114 0.000 1.115 13 S CA -0.208 57.928 58.200 -0.106 0.000 1.093 13 S CB 0.592 63.725 63.200 -0.112 0.000 0.853 13 S HN 0.417 nan 8.310 nan 0.000 0.479 14 G N 2.216 110.962 108.800 -0.090 0.000 2.180 14 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.259 14 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.259 14 G C 0.386 175.243 174.900 -0.073 0.000 0.806 14 G CA 0.539 45.615 45.100 -0.040 0.000 1.131 14 G HN 1.225 nan 8.290 nan 0.000 0.411 15 S N -1.807 113.764 115.700 -0.214 0.000 2.581 15 S HA 0.278 4.746 4.470 -0.003 0.000 0.245 15 S C 1.057 175.515 174.600 -0.236 0.000 1.115 15 S CA -0.401 57.682 58.200 -0.195 0.000 1.093 15 S CB -0.014 63.056 63.200 -0.215 0.000 0.853 15 S HN 0.548 nan 8.310 nan 0.000 0.479 16 W N 1.459 122.718 121.300 -0.067 0.000 2.453 16 W HA 0.194 4.852 4.660 -0.002 0.000 0.289 16 W C 2.579 179.125 176.519 0.045 0.000 1.215 16 W CA 0.667 57.984 57.345 -0.046 0.000 1.297 16 W CB -0.237 29.172 29.460 -0.086 0.000 1.113 16 W HN 0.539 nan 8.180 nan 0.000 0.551 17 A N 0.422 123.393 122.820 0.253 0.000 1.933 17 A HA -0.081 4.237 4.320 -0.003 0.000 0.218 17 A C 2.027 179.719 177.584 0.180 0.000 1.175 17 A CA 2.235 54.405 52.037 0.221 0.000 0.628 17 A CB -1.133 17.952 19.000 0.141 0.000 0.814 17 A HN 0.193 nan 8.150 nan 0.000 0.444 18 A N -0.061 122.814 122.820 0.092 0.000 1.872 18 A HA 0.036 4.354 4.320 -0.003 0.000 0.214 18 A C 2.017 179.628 177.584 0.046 0.000 1.187 18 A CA 1.359 53.419 52.037 0.039 0.000 0.614 18 A CB -0.453 18.538 19.000 -0.016 0.000 0.826 18 A HN 0.369 nan 8.150 nan 0.000 0.442 19 I N -1.197 119.395 120.570 0.037 0.000 2.163 19 I HA -0.250 3.918 4.170 -0.003 0.000 0.243 19 I C 2.445 178.663 176.117 0.168 0.000 1.085 19 I CA 1.773 63.102 61.300 0.048 0.000 1.347 19 I CB -1.433 36.542 38.000 -0.041 0.000 1.044 19 I HN 0.552 nan 8.210 nan 0.000 0.408 20 Y N 1.847 122.227 120.300 0.134 0.000 2.224 20 Y HA -0.282 4.266 4.550 -0.003 0.000 0.289 20 Y C 2.716 178.686 175.900 0.116 0.000 1.146 20 Y CA 1.988 60.183 58.100 0.159 0.000 1.182 20 Y CB -0.446 38.122 38.460 0.181 0.000 0.983 20 Y HN 0.187 nan 8.280 nan 0.000 0.524 21 Q N 0.405 120.198 119.800 -0.013 0.000 2.172 21 Q HA -0.129 4.210 4.340 -0.003 0.000 0.200 21 Q C 1.577 177.541 176.000 -0.060 0.000 0.964 21 Q CA 1.892 57.636 55.803 -0.098 0.000 0.855 21 Q CB -0.286 28.447 28.738 -0.009 0.000 0.918 21 Q HN 0.451 nan 8.270 nan 0.000 0.444 22 D N -0.256 120.138 120.400 -0.009 0.000 2.117 22 D HA -0.132 4.506 4.640 -0.003 0.000 0.197 22 D C 1.695 178.018 176.300 0.038 0.000 0.987 22 D CA 1.058 55.076 54.000 0.028 0.000 0.829 22 D CB -0.112 40.706 40.800 0.030 0.000 0.961 22 D HN 0.354 nan 8.370 nan 0.000 0.460 23 I N 0.609 121.179 120.570 0.000 0.000 2.286 23 I HA -0.219 3.949 4.170 -0.003 0.000 0.248 23 I C 2.410 178.494 176.117 -0.055 0.000 1.115 23 I CA 0.919 62.218 61.300 -0.001 0.000 1.392 23 I CB -0.065 37.962 38.000 0.044 0.000 1.065 23 I HN -0.058 nan 8.210 nan 0.000 0.418 24 R N -0.447 119.964 120.500 -0.148 0.000 2.075 24 R HA -0.198 4.141 4.340 -0.003 0.000 0.232 24 R C 2.340 178.619 176.300 -0.035 0.000 1.126 24 R CA 1.403 57.426 56.100 -0.129 0.000 0.963 24 R CB -0.573 29.601 30.300 -0.210 0.000 0.858 24 R HN 0.378 nan 8.270 nan 0.000 0.435 25 H N 1.062 120.082 119.070 -0.084 0.000 2.421 25 H HA -0.063 4.492 4.556 -0.002 0.000 0.298 25 H C 1.100 176.398 175.328 -0.050 0.000 1.087 25 H CA 1.620 57.634 56.048 -0.057 0.000 1.330 25 H CB 0.234 29.968 29.762 -0.047 0.000 1.388 25 H HN 0.238 nan 8.280 nan 0.000 0.526 26 E N -0.253 119.901 120.200 -0.076 0.000 2.472 26 E HA 0.254 4.603 4.350 -0.003 0.000 0.196 26 E C 0.531 177.073 176.600 -0.096 0.000 1.033 26 E CA 0.143 56.478 56.400 -0.109 0.000 0.886 26 E CB 0.514 30.208 29.700 -0.011 0.000 0.944 26 E HN 0.470 nan 8.360 nan 0.000 0.492 27 A N 1.326 124.103 122.820 -0.072 0.000 2.507 27 A HA 0.117 4.435 4.320 -0.003 0.000 0.235 27 A C 0.534 178.057 177.584 -0.103 0.000 1.070 27 A CA -0.115 51.898 52.037 -0.040 0.000 0.768 27 A CB 0.342 19.343 19.000 0.001 0.000 1.011 27 A HN 0.079 nan 8.150 nan 0.000 0.502 28 S N 0.126 115.767 115.700 -0.099 0.000 2.589 28 S HA 0.340 4.808 4.470 -0.003 0.000 0.265 28 S C -0.180 174.189 174.600 -0.386 0.000 1.342 28 S CA 0.115 58.120 58.200 -0.324 0.000 1.005 28 S CB 0.477 63.512 63.200 -0.275 0.000 0.909 28 S HN 0.764 nan 8.310 nan 0.000 0.555 29 D N 0.109 120.015 120.400 -0.822 0.000 2.763 29 D HA 0.520 5.159 4.640 -0.003 0.000 0.235 29 D C -1.692 174.044 176.300 -0.939 0.000 1.334 29 D CA -0.337 53.327 54.000 -0.560 0.000 0.950 29 D CB 0.421 41.044 40.800 -0.294 0.000 1.433 29 D HN 0.201 nan 8.370 nan 0.000 0.580 30 F N 2.722 122.395 119.950 -0.462 0.000 2.603 30 F HA 0.564 5.090 4.527 -0.002 0.000 0.317 30 F C -1.763 174.027 175.800 -0.016 0.000 1.066 30 F CA -1.796 55.961 58.000 -0.405 0.000 0.941 30 F CB 1.623 40.159 39.000 -0.774 0.000 1.291 30 F HN 0.061 nan 8.300 nan 0.000 0.472 31 P HA 0.083 nan 4.420 nan 0.000 0.268 31 P C -0.575 176.898 177.300 0.289 0.000 1.205 31 P CA -0.082 63.147 63.100 0.216 0.000 0.771 31 P CB 0.807 32.592 31.700 0.142 0.000 0.858 32 C N 3.422 122.862 119.300 0.234 0.000 2.667 32 C HA 0.272 4.731 4.460 -0.003 0.000 0.261 32 C C 2.103 177.159 174.990 0.111 0.000 1.590 32 C CA -0.350 58.792 59.018 0.206 0.000 1.668 32 C CB -1.367 26.487 27.740 0.190 0.000 2.962 32 C HN 0.676 nan 8.230 nan 0.000 0.525 33 R N 0.644 121.201 120.500 0.094 0.000 2.094 33 R HA -0.124 4.215 4.340 -0.003 0.000 0.239 33 R C 2.039 178.339 176.300 0.001 0.000 1.137 33 R CA 1.615 57.742 56.100 0.044 0.000 0.943 33 R CB -0.375 29.953 30.300 0.046 0.000 0.850 33 R HN 0.452 nan 8.270 nan 0.000 0.433 34 V N 1.110 121.034 119.914 0.016 0.000 2.332 34 V HA -0.281 3.837 4.120 -0.003 0.000 0.248 34 V C 2.424 178.366 176.094 -0.253 0.000 1.055 34 V CA 2.017 64.292 62.300 -0.042 0.000 1.038 34 V CB -0.833 31.033 31.823 0.071 0.000 0.651 34 V HN 0.474 nan 8.190 nan 0.000 0.450 35 A N -0.739 121.959 122.820 -0.204 0.000 1.972 35 A HA -0.164 4.154 4.320 -0.003 0.000 0.219 35 A C 2.120 179.518 177.584 -0.310 0.000 1.169 35 A CA 1.419 53.199 52.037 -0.429 0.000 0.635 35 A CB -0.290 18.725 19.000 0.025 0.000 0.810 35 A HN 0.406 nan 8.150 nan 0.000 0.446 36 K N -0.249 120.063 120.400 -0.146 0.000 2.444 36 K HA 0.252 4.570 4.320 -0.003 0.000 0.193 36 K C 0.101 176.643 176.600 -0.096 0.000 1.024 36 K CA -0.060 56.173 56.287 -0.089 0.000 1.077 36 K CB -0.318 32.166 32.500 -0.026 0.000 0.833 36 K HN 0.475 nan 8.250 nan 0.000 0.517 37 L N 2.214 123.356 121.223 -0.135 0.000 2.455 37 L HA 0.018 4.356 4.340 -0.003 0.000 0.272 37 L C -1.202 175.611 176.870 -0.095 0.000 1.174 37 L CA -1.222 53.558 54.840 -0.100 0.000 0.869 37 L CB 0.175 42.171 42.059 -0.104 0.000 1.130 37 L HN -0.133 nan 8.230 nan 0.000 0.474 38 P HA -0.244 nan 4.420 nan 0.000 0.218 38 P C 1.196 178.470 177.300 -0.042 0.000 1.152 38 P CA 1.480 64.556 63.100 -0.041 0.000 0.857 38 P CB 0.073 31.759 31.700 -0.024 0.000 0.787 39 K N -1.487 118.885 120.400 -0.047 0.000 2.211 39 K HA -0.042 4.276 4.320 -0.003 0.000 0.203 39 K C 1.069 177.642 176.600 -0.045 0.000 1.050 39 K CA 1.296 57.562 56.287 -0.034 0.000 0.945 39 K CB -0.517 31.968 32.500 -0.024 0.000 0.732 39 K HN 0.067 nan 8.250 nan 0.000 0.451 40 N N 1.318 119.952 118.700 -0.110 0.000 2.268 40 N HA 0.014 4.752 4.740 -0.003 0.000 0.204 40 N C 0.804 176.253 175.510 -0.102 0.000 1.124 40 N CA 0.209 53.169 53.050 -0.151 0.000 0.838 40 N CB 0.665 38.857 38.487 -0.492 0.000 0.994 40 N HN 0.341 nan 8.380 nan 0.000 0.489 41 K N 1.836 122.199 120.400 -0.061 0.000 2.032 41 K HA -0.129 4.190 4.320 -0.003 0.000 0.209 41 K C 1.186 177.786 176.600 -0.001 0.000 1.048 41 K CA 1.446 57.714 56.287 -0.032 0.000 0.927 41 K CB 0.077 32.564 32.500 -0.020 0.000 0.712 41 K HN 0.162 nan 8.250 nan 0.000 0.441 42 N N 0.485 119.194 118.700 0.014 0.000 2.501 42 N HA -0.091 4.647 4.740 -0.003 0.000 0.195 42 N C 0.457 176.001 175.510 0.057 0.000 1.213 42 N CA 0.533 53.600 53.050 0.028 0.000 0.864 42 N CB 0.050 38.554 38.487 0.029 0.000 0.999 42 N HN 0.204 nan 8.380 nan 0.000 0.454 43 R N -0.816 119.738 120.500 0.090 0.000 2.397 43 R HA 0.246 4.585 4.340 -0.003 0.000 0.241 43 R C -0.549 175.852 176.300 0.168 0.000 0.914 43 R CA -0.254 55.946 56.100 0.167 0.000 1.071 43 R CB 0.239 30.717 30.300 0.296 0.000 1.116 43 R HN 0.138 nan 8.270 nan 0.000 0.524 44 N N 0.817 119.575 118.700 0.097 0.000 2.372 44 N HA 0.132 4.870 4.740 -0.003 0.000 0.285 44 N C 0.135 175.629 175.510 -0.026 0.000 1.008 44 N CA -0.227 52.867 53.050 0.073 0.000 0.880 44 N CB 2.177 40.715 38.487 0.085 0.000 1.239 44 N HN 0.016 nan 8.380 nan 0.000 0.484 45 R N 1.930 122.367 120.500 -0.106 0.000 2.075 45 R HA 0.023 4.361 4.340 -0.003 0.000 0.226 45 R C -0.393 175.624 176.300 -0.472 0.000 1.114 45 R CA 1.280 57.175 56.100 -0.341 0.000 0.972 45 R CB 0.220 30.220 30.300 -0.499 0.000 0.869 45 R HN 0.473 nan 8.270 nan 0.000 0.437 46 Y N -0.395 119.926 120.300 0.034 0.000 2.376 46 Y HA 0.330 4.879 4.550 -0.003 0.000 0.340 46 Y C 0.780 176.700 175.900 0.035 0.000 0.965 46 Y CA -1.082 57.040 58.100 0.036 0.000 1.078 46 Y CB 1.557 40.040 38.460 0.039 0.000 1.193 46 Y HN -0.156 nan 8.280 nan 0.000 0.452 47 R N 0.908 121.519 120.500 0.186 0.000 2.105 47 R HA -0.155 4.183 4.340 -0.003 0.000 0.239 47 R C 0.077 176.441 176.300 0.107 0.000 1.135 47 R CA 2.051 58.219 56.100 0.113 0.000 0.967 47 R CB 0.122 30.476 30.300 0.090 0.000 0.861 47 R HN 0.775 nan 8.270 nan 0.000 0.442 48 D N -0.217 120.257 120.400 0.123 0.000 2.328 48 D HA 0.050 4.688 4.640 -0.003 0.000 0.221 48 D C -0.485 175.861 176.300 0.076 0.000 1.072 48 D CA 0.309 54.359 54.000 0.084 0.000 0.850 48 D CB 0.825 41.664 40.800 0.065 0.000 0.922 48 D HN -0.013 nan 8.370 nan 0.000 0.516 49 V N 1.059 121.039 119.914 0.109 0.000 2.357 49 V HA 0.275 4.394 4.120 -0.003 0.000 0.281 49 V C -0.236 175.902 176.094 0.074 0.000 1.015 49 V CA -0.383 61.966 62.300 0.081 0.000 0.827 49 V CB 1.613 33.511 31.823 0.124 0.000 1.018 49 V HN -0.108 nan 8.190 nan 0.000 0.432 50 S N 6.172 121.884 115.700 0.021 0.000 2.599 50 S HA 0.715 5.183 4.470 -0.003 0.000 0.287 50 S C -2.931 171.630 174.600 -0.065 0.000 1.105 50 S CA -1.169 57.053 58.200 0.037 0.000 0.899 50 S CB 2.918 66.159 63.200 0.068 0.000 1.100 50 S HN 0.567 nan 8.310 nan 0.000 0.482 51 P HA 0.433 nan 4.420 nan 0.000 0.288 51 P C -1.059 176.241 177.300 -0.001 0.000 1.267 51 P CA -0.504 62.544 63.100 -0.088 0.000 0.815 51 P CB 0.331 32.023 31.700 -0.014 0.000 0.989 52 F N 1.310 121.290 119.950 0.051 0.000 2.496 52 F HA 0.033 4.558 4.527 -0.003 0.000 0.344 52 F C 1.956 177.756 175.800 -0.001 0.000 1.155 52 F CA 0.226 58.258 58.000 0.054 0.000 1.302 52 F CB -0.314 38.696 39.000 0.017 0.000 1.159 52 F HN 0.321 nan 8.300 nan 0.000 0.595 53 D N 0.191 120.750 120.400 0.265 0.000 2.117 53 D HA -0.207 4.431 4.640 -0.003 0.000 0.198 53 D C 2.026 178.389 176.300 0.104 0.000 0.982 53 D CA 1.954 56.050 54.000 0.159 0.000 0.828 53 D CB -0.397 40.490 40.800 0.145 0.000 0.967 53 D HN 0.785 nan 8.370 nan 0.000 0.464 54 H N 0.427 119.531 119.070 0.056 0.000 2.489 54 H HA 0.002 4.556 4.556 -0.003 0.000 0.293 54 H C 1.290 176.644 175.328 0.043 0.000 1.066 54 H CA 1.779 57.811 56.048 -0.026 0.000 1.305 54 H CB -0.102 29.524 29.762 -0.227 0.000 1.386 54 H HN 0.037 nan 8.280 nan 0.000 0.551 55 S N -0.029 115.419 115.700 -0.419 0.000 2.846 55 S HA 0.180 4.648 4.470 -0.003 0.000 0.249 55 S C 0.552 175.123 174.600 -0.049 0.000 1.028 55 S CA -0.839 57.253 58.200 -0.180 0.000 1.043 55 S CB 0.023 63.108 63.200 -0.191 0.000 0.990 55 S HN 0.642 nan 8.310 nan 0.000 0.564 56 R N 1.020 121.503 120.500 -0.028 0.000 2.615 56 R HA 0.459 4.798 4.340 -0.003 0.000 0.270 56 R C -0.416 175.866 176.300 -0.031 0.000 1.081 56 R CA -0.641 55.445 56.100 -0.024 0.000 1.154 56 R CB 0.277 30.585 30.300 0.014 0.000 1.063 56 R HN 0.138 nan 8.270 nan 0.000 0.519 57 I N 2.198 122.723 120.570 -0.075 0.000 2.365 57 I HA 0.207 4.375 4.170 -0.003 0.000 0.291 57 I C 0.257 176.326 176.117 -0.080 0.000 1.004 57 I CA -0.493 60.762 61.300 -0.075 0.000 1.311 57 I CB 1.238 39.167 38.000 -0.120 0.000 1.401 57 I HN 0.640 nan 8.210 nan 0.000 0.491 58 K N 6.471 126.860 120.400 -0.017 0.000 2.159 58 K HA 0.559 4.877 4.320 -0.003 0.000 0.266 58 K C -0.628 175.993 176.600 0.034 0.000 0.975 58 K CA -0.741 55.554 56.287 0.012 0.000 0.865 58 K CB 1.874 34.412 32.500 0.064 0.000 1.087 58 K HN 0.397 nan 8.250 nan 0.000 0.446 59 L N 2.961 124.180 121.223 -0.006 0.000 2.397 59 L HA 0.143 4.481 4.340 -0.003 0.000 0.271 59 L C 1.056 178.013 176.870 0.145 0.000 1.148 59 L CA -0.246 54.590 54.840 -0.007 0.000 0.825 59 L CB 0.320 42.340 42.059 -0.064 0.000 1.117 59 L HN 0.677 nan 8.230 nan 0.000 0.456 60 H N 1.165 120.239 119.070 0.006 0.000 2.682 60 H HA 0.004 4.558 4.556 -0.003 0.000 0.293 60 H C -0.068 175.271 175.328 0.019 0.000 1.080 60 H CA -0.478 55.582 56.048 0.019 0.000 1.189 60 H CB 0.035 29.821 29.762 0.042 0.000 1.311 60 H HN 0.566 nan 8.280 nan 0.000 0.599 61 Q N 0.003 119.874 119.800 0.118 0.000 2.205 61 Q HA 0.221 4.560 4.340 -0.003 0.000 0.249 61 Q C 0.085 176.114 176.000 0.049 0.000 0.948 61 Q CA -0.673 55.172 55.803 0.071 0.000 0.895 61 Q CB 1.497 30.264 28.738 0.049 0.000 1.249 61 Q HN 0.319 nan 8.270 nan 0.000 0.458 62 E N 0.477 120.699 120.200 0.038 0.000 2.250 62 E HA -0.120 4.228 4.350 -0.003 0.000 0.192 62 E C 0.775 177.389 176.600 0.024 0.000 0.986 62 E CA 0.308 56.724 56.400 0.027 0.000 0.849 62 E CB 0.254 29.968 29.700 0.023 0.000 0.797 62 E HN 0.680 nan 8.360 nan 0.000 0.482 63 D N 1.446 121.861 120.400 0.025 0.000 2.120 63 D HA -0.128 4.510 4.640 -0.003 0.000 0.216 63 D C 0.487 176.797 176.300 0.018 0.000 0.999 63 D CA 1.013 55.027 54.000 0.023 0.000 0.903 63 D CB 0.132 40.950 40.800 0.030 0.000 1.104 63 D HN -0.029 nan 8.370 nan 0.000 0.466 64 N N 0.266 118.970 118.700 0.008 0.000 2.399 64 N HA 0.053 4.791 4.740 -0.003 0.000 0.284 64 N C -0.953 174.545 175.510 -0.020 0.000 1.025 64 N CA -0.398 52.654 53.050 0.002 0.000 0.885 64 N CB 1.600 40.085 38.487 -0.004 0.000 1.339 64 N HN 0.073 nan 8.380 nan 0.000 0.487 65 D N 2.320 122.729 120.400 0.016 0.000 2.325 65 D HA -0.032 4.606 4.640 -0.003 0.000 0.225 65 D C -0.091 176.210 176.300 0.002 0.000 1.096 65 D CA -0.119 53.884 54.000 0.006 0.000 0.844 65 D CB -0.527 40.295 40.800 0.037 0.000 0.925 65 D HN 0.382 nan 8.370 nan 0.000 0.513 66 Y N 0.950 121.185 120.300 -0.108 0.000 2.299 66 Y HA 0.493 5.041 4.550 -0.003 0.000 0.326 66 Y C -0.440 175.380 175.900 -0.133 0.000 1.164 66 Y CA -0.820 57.222 58.100 -0.096 0.000 1.234 66 Y CB 0.688 39.108 38.460 -0.066 0.000 1.219 66 Y HN 0.035 nan 8.280 nan 0.000 0.497 67 I N 5.890 125.759 120.570 -1.168 0.000 2.731 67 I HA 0.150 4.318 4.170 -0.003 0.000 0.289 67 I C -1.474 174.074 176.117 -0.948 0.000 1.399 67 I CA -0.687 60.131 61.300 -0.803 0.000 1.048 67 I CB 1.282 39.057 38.000 -0.375 0.000 1.345 67 I HN 0.667 nan 8.210 nan 0.000 0.425 68 N N 6.537 124.879 118.700 -0.597 0.000 2.543 68 N HA 0.386 5.124 4.740 -0.003 0.000 0.289 68 N C -0.973 174.419 175.510 -0.196 0.000 1.223 68 N CA 0.540 53.421 53.050 -0.282 0.000 1.080 68 N CB 0.082 38.550 38.487 -0.033 0.000 1.450 68 N HN 0.651 nan 8.380 nan 0.000 0.501 69 A N 1.419 124.109 122.820 -0.217 0.000 2.574 69 A HA 0.648 4.966 4.320 -0.003 0.000 0.297 69 A C -0.967 176.550 177.584 -0.112 0.000 1.062 69 A CA -0.656 51.293 52.037 -0.146 0.000 0.686 69 A CB 1.241 20.137 19.000 -0.174 0.000 1.285 69 A HN 0.332 nan 8.150 nan 0.000 0.403 70 S N 0.394 116.054 115.700 -0.067 0.000 2.526 70 S HA 0.605 5.073 4.470 -0.003 0.000 0.293 70 S C -0.982 173.615 174.600 -0.005 0.000 1.092 70 S CA -0.512 57.671 58.200 -0.029 0.000 0.980 70 S CB 1.576 64.771 63.200 -0.008 0.000 1.048 70 S HN 1.149 nan 8.310 nan 0.000 0.483 71 L N 3.409 124.636 121.223 0.006 0.000 2.268 71 L HA 0.530 4.868 4.340 -0.003 0.000 0.289 71 L C -1.319 175.521 176.870 -0.049 0.000 1.064 71 L CA -0.272 54.559 54.840 -0.016 0.000 0.824 71 L CB -0.324 41.721 42.059 -0.024 0.000 1.202 71 L HN 0.500 nan 8.230 nan 0.000 0.433 72 I N 5.453 125.988 120.570 -0.058 0.000 2.308 72 I HA 0.231 4.400 4.170 -0.003 0.000 0.293 72 I C 0.360 176.246 176.117 -0.385 0.000 1.078 72 I CA 0.203 61.377 61.300 -0.209 0.000 1.292 72 I CB 0.441 38.472 38.000 0.052 0.000 1.423 72 I HN 0.526 nan 8.210 nan 0.000 0.493 73 K N 7.258 127.111 120.400 -0.911 0.000 2.300 73 K HA 0.365 4.683 4.320 -0.003 0.000 0.264 73 K C -0.711 175.611 176.600 -0.464 0.000 1.083 73 K CA -0.612 55.344 56.287 -0.552 0.000 0.958 73 K CB 0.447 32.713 32.500 -0.390 0.000 1.318 73 K HN 0.356 nan 8.250 nan 0.000 0.448 74 M N 3.723 123.200 119.600 -0.205 0.000 2.557 74 M HA 0.038 4.516 4.480 -0.003 0.000 0.328 74 M C 0.992 177.276 176.300 -0.027 0.000 1.423 74 M CA 0.366 55.636 55.300 -0.050 0.000 1.418 74 M CB 0.141 32.770 32.600 0.047 0.000 1.381 74 M HN 0.691 nan 8.290 nan 0.000 0.467 75 E N 2.485 122.690 120.200 0.008 0.000 2.035 75 E HA -0.269 4.079 4.350 -0.003 0.000 0.204 75 E C 1.541 178.151 176.600 0.016 0.000 1.025 75 E CA 2.154 58.566 56.400 0.019 0.000 0.835 75 E CB 0.158 29.894 29.700 0.061 0.000 0.764 75 E HN 0.774 nan 8.360 nan 0.000 0.457 76 E N -0.325 119.895 120.200 0.034 0.000 2.085 76 E HA -0.214 4.134 4.350 -0.003 0.000 0.194 76 E C 1.843 178.452 176.600 0.014 0.000 0.994 76 E CA 1.106 57.522 56.400 0.027 0.000 0.801 76 E CB -0.162 29.561 29.700 0.038 0.000 0.743 76 E HN 0.311 nan 8.360 nan 0.000 0.453 77 A N 0.090 122.919 122.820 0.016 0.000 2.066 77 A HA -0.102 4.216 4.320 -0.003 0.000 0.218 77 A C 0.935 178.504 177.584 -0.026 0.000 1.157 77 A CA 0.947 52.987 52.037 0.005 0.000 0.670 77 A CB 0.068 19.082 19.000 0.024 0.000 0.804 77 A HN 0.374 nan 8.150 nan 0.000 0.453 78 Q N -2.177 117.600 119.800 -0.038 0.000 2.502 78 Q HA -0.183 4.155 4.340 -0.003 0.000 0.273 78 Q C -0.076 175.858 176.000 -0.109 0.000 1.127 78 Q CA 1.467 57.233 55.803 -0.063 0.000 0.952 78 Q CB -1.496 27.212 28.738 -0.050 0.000 1.333 78 Q HN 0.809 nan 8.270 nan 0.000 0.494 79 R N -0.656 119.755 120.500 -0.148 0.000 2.686 79 R HA 0.672 5.011 4.340 -0.003 0.000 0.283 79 R C -1.102 174.980 176.300 -0.363 0.000 0.978 79 R CA -0.212 55.718 56.100 -0.284 0.000 0.897 79 R CB 1.649 31.743 30.300 -0.344 0.000 1.192 79 R HN 0.006 nan 8.270 nan 0.000 0.457 80 S N 2.300 117.734 115.700 -0.443 0.000 2.542 80 S HA 0.655 5.123 4.470 -0.003 0.000 0.293 80 S C -1.667 172.672 174.600 -0.436 0.000 1.089 80 S CA -0.503 57.492 58.200 -0.343 0.000 0.961 80 S CB 0.905 63.986 63.200 -0.198 0.000 1.062 80 S HN 0.444 nan 8.310 nan 0.000 0.483 81 Y N 0.519 120.779 120.300 -0.068 0.000 2.545 81 Y HA 0.608 5.156 4.550 -0.003 0.000 0.348 81 Y C -0.321 175.552 175.900 -0.045 0.000 1.002 81 Y CA -0.986 57.098 58.100 -0.027 0.000 1.039 81 Y CB 1.060 39.533 38.460 0.022 0.000 1.271 81 Y HN 0.436 nan 8.280 nan 0.000 0.467 82 I N 3.546 124.190 120.570 0.124 0.000 2.355 82 I HA 0.262 4.430 4.170 -0.003 0.000 0.288 82 I C -1.303 174.836 176.117 0.037 0.000 0.999 82 I CA -0.635 60.683 61.300 0.030 0.000 1.163 82 I CB 1.003 38.975 38.000 -0.048 0.000 1.316 82 I HN 0.303 nan 8.210 nan 0.000 0.454 83 L N 6.129 127.367 121.223 0.026 0.000 2.289 83 L HA 0.596 4.935 4.340 -0.003 0.000 0.285 83 L C 0.209 177.073 176.870 -0.011 0.000 1.049 83 L CA 0.227 55.076 54.840 0.015 0.000 0.804 83 L CB 1.620 43.682 42.059 0.007 0.000 1.195 83 L HN 0.514 nan 8.230 nan 0.000 0.428 84 T N 1.656 116.216 114.554 0.010 0.000 2.843 84 T HA 0.487 4.835 4.350 -0.003 0.000 0.302 84 T C -0.989 173.716 174.700 0.008 0.000 1.232 84 T CA -0.709 61.380 62.100 -0.018 0.000 1.009 84 T CB 1.284 70.122 68.868 -0.050 0.000 1.254 84 T HN 0.639 nan 8.240 nan 0.000 0.504 85 Q N 1.123 120.907 119.800 -0.027 0.000 2.396 85 Q HA 0.588 4.927 4.340 -0.003 0.000 0.221 85 Q C 0.615 176.538 176.000 -0.128 0.000 1.025 85 Q CA -0.875 54.921 55.803 -0.010 0.000 0.946 85 Q CB 0.111 28.848 28.738 -0.001 0.000 1.224 85 Q HN 0.746 nan 8.270 nan 0.000 0.539 86 G N 1.610 110.369 108.800 -0.069 0.000 2.343 86 G HA2 0.307 4.265 3.960 -0.003 0.000 0.254 86 G HA3 0.307 4.265 3.960 -0.003 0.000 0.254 86 G C -2.370 172.354 174.900 -0.293 0.000 1.277 86 G CA -1.030 43.942 45.100 -0.213 0.000 0.909 86 G HN 0.431 nan 8.290 nan 0.000 0.502 87 P HA 0.028 nan 4.420 nan 0.000 0.265 87 P C 0.083 177.273 177.300 -0.183 0.000 1.187 87 P CA 0.176 63.044 63.100 -0.387 0.000 0.766 87 P CB 0.635 31.936 31.700 -0.665 0.000 0.820 88 L N 5.477 126.625 121.223 -0.124 0.000 2.387 88 L HA 0.326 4.664 4.340 -0.003 0.000 0.266 88 L C -1.219 175.622 176.870 -0.048 0.000 1.059 88 L CA -2.078 52.718 54.840 -0.073 0.000 0.801 88 L CB 0.772 42.797 42.059 -0.056 0.000 1.223 88 L HN 0.279 nan 8.230 nan 0.000 0.456 89 P HA -0.171 nan 4.420 nan 0.000 0.217 89 P C 0.574 177.869 177.300 -0.008 0.000 1.148 89 P CA 1.281 64.379 63.100 -0.003 0.000 0.834 89 P CB -0.006 31.692 31.700 -0.004 0.000 0.783 90 N N -1.954 116.730 118.700 -0.027 0.000 2.336 90 N HA -0.004 4.734 4.740 -0.003 0.000 0.189 90 N C 0.752 176.159 175.510 -0.171 0.000 1.113 90 N CA 1.020 54.039 53.050 -0.051 0.000 0.858 90 N CB -0.873 37.613 38.487 -0.002 0.000 0.970 90 N HN 0.188 nan 8.380 nan 0.000 0.471 91 T N -4.151 110.311 114.554 -0.153 0.000 3.084 91 T HA 0.229 4.577 4.350 -0.003 0.000 0.270 91 T C 1.526 176.093 174.700 -0.222 0.000 1.008 91 T CA -0.273 61.691 62.100 -0.228 0.000 0.900 91 T CB -0.877 68.012 68.868 0.035 0.000 1.084 91 T HN 0.104 nan 8.240 nan 0.000 0.538 92 C N 1.669 120.864 119.300 -0.174 0.000 2.425 92 C HA 0.158 4.617 4.460 -0.003 0.000 0.277 92 C C 3.058 177.854 174.990 -0.323 0.000 1.280 92 C CA 0.852 59.766 59.018 -0.173 0.000 1.744 92 C CB -1.357 26.431 27.740 0.080 0.000 1.989 92 C HN 0.767 nan 8.230 nan 0.000 0.491 93 G N -0.205 108.415 108.800 -0.299 0.000 2.421 93 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.216 93 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.216 93 G C 1.109 175.948 174.900 -0.102 0.000 1.171 93 G CA 1.016 45.968 45.100 -0.247 0.000 0.775 93 G HN 0.740 nan 8.290 nan 0.000 0.543 94 H N -1.142 117.894 119.070 -0.057 0.000 2.387 94 H HA -0.089 4.465 4.556 -0.003 0.000 0.299 94 H C 2.228 177.472 175.328 -0.140 0.000 1.099 94 H CA 1.119 57.123 56.048 -0.074 0.000 1.315 94 H CB -0.173 29.549 29.762 -0.066 0.000 1.380 94 H HN 0.384 nan 8.280 nan 0.000 0.513 95 F N 0.356 120.155 119.950 -0.251 0.000 2.095 95 F HA -0.235 4.290 4.527 -0.003 0.000 0.298 95 F C 1.544 177.039 175.800 -0.509 0.000 1.104 95 F CA 1.416 59.122 58.000 -0.489 0.000 1.232 95 F CB -0.344 38.185 39.000 -0.785 0.000 0.987 95 F HN 0.106 nan 8.300 nan 0.000 0.475 96 W N 0.653 121.882 121.300 -0.118 0.000 2.584 96 W HA -0.004 4.654 4.660 -0.003 0.000 0.264 96 W C 2.465 178.935 176.519 -0.081 0.000 1.264 96 W CA 0.824 58.098 57.345 -0.118 0.000 1.306 96 W CB -0.365 29.027 29.460 -0.113 0.000 1.110 96 W HN 0.106 nan 8.180 nan 0.000 0.606 97 E N 0.829 121.079 120.200 0.083 0.000 2.072 97 E HA -0.270 4.078 4.350 -0.003 0.000 0.191 97 E C 2.141 178.740 176.600 -0.002 0.000 0.985 97 E CA 1.464 57.908 56.400 0.073 0.000 0.801 97 E CB -0.295 29.432 29.700 0.045 0.000 0.750 97 E HN 0.283 nan 8.360 nan 0.000 0.452 98 M N 0.383 119.894 119.600 -0.149 0.000 2.080 98 M HA -0.176 4.302 4.480 -0.003 0.000 0.260 98 M C 2.127 178.296 176.300 -0.219 0.000 1.068 98 M CA 1.448 56.605 55.300 -0.238 0.000 1.109 98 M CB -0.041 32.346 32.600 -0.355 0.000 1.342 98 M HN 0.053 nan 8.290 nan 0.000 0.405 99 V N 0.198 119.948 119.914 -0.273 0.000 2.282 99 V HA -0.333 3.786 4.120 -0.003 0.000 0.249 99 V C 2.159 178.267 176.094 0.024 0.000 1.057 99 V CA 2.389 64.599 62.300 -0.149 0.000 1.032 99 V CB -1.162 30.649 31.823 -0.020 0.000 0.645 99 V HN 0.783 nan 8.190 nan 0.000 0.447 100 W N 1.140 122.430 121.300 -0.017 0.000 2.378 100 W HA -0.150 4.508 4.660 -0.003 0.000 0.313 100 W C 2.368 178.854 176.519 -0.054 0.000 1.197 100 W CA 2.017 59.364 57.345 0.003 0.000 1.304 100 W CB -0.309 29.173 29.460 0.036 0.000 1.148 100 W HN 0.357 nan 8.180 nan 0.000 0.494 101 E N -0.181 120.096 120.200 0.127 0.000 2.110 101 E HA -0.258 4.090 4.350 -0.003 0.000 0.193 101 E C 2.027 178.536 176.600 -0.153 0.000 0.988 101 E CA 1.302 57.652 56.400 -0.083 0.000 0.804 101 E CB -0.236 29.186 29.700 -0.462 0.000 0.745 101 E HN 0.166 nan 8.360 nan 0.000 0.458 102 Q N 0.166 119.874 119.800 -0.153 0.000 2.451 102 Q HA 0.013 4.351 4.340 -0.003 0.000 0.206 102 Q C 0.040 175.971 176.000 -0.115 0.000 0.947 102 Q CA 0.417 56.147 55.803 -0.121 0.000 0.937 102 Q CB 0.295 28.956 28.738 -0.129 0.000 1.025 102 Q HN 0.225 nan 8.270 nan 0.000 0.511 103 K N 0.048 120.347 120.400 -0.168 0.000 3.192 103 K HA -0.097 4.221 4.320 -0.003 0.000 0.278 103 K C -0.534 175.999 176.600 -0.112 0.000 1.164 103 K CA 0.342 56.515 56.287 -0.189 0.000 0.816 103 K CB -2.059 30.356 32.500 -0.142 0.000 1.256 103 K HN 0.044 nan 8.250 nan 0.000 0.497 104 S N 0.204 115.845 115.700 -0.098 0.000 2.576 104 S HA 0.149 4.617 4.470 -0.003 0.000 0.276 104 S C 1.316 175.875 174.600 -0.067 0.000 1.339 104 S CA -0.443 57.720 58.200 -0.061 0.000 1.039 104 S CB 1.705 64.872 63.200 -0.056 0.000 0.902 104 S HN 0.454 nan 8.310 nan 0.000 0.516 105 R N 1.287 121.724 120.500 -0.106 0.000 2.221 105 R HA 0.234 4.572 4.340 -0.003 0.000 0.195 105 R C 0.741 177.033 176.300 -0.014 0.000 0.956 105 R CA 0.369 56.356 56.100 -0.188 0.000 1.064 105 R CB 0.082 30.016 30.300 -0.610 0.000 1.049 105 R HN 0.688 nan 8.270 nan 0.000 0.534 106 G N -0.008 108.828 108.800 0.060 0.000 2.498 106 G HA2 0.553 4.511 3.960 -0.003 0.000 0.312 106 G HA3 0.553 4.511 3.960 -0.003 0.000 0.312 106 G C -1.672 173.359 174.900 0.218 0.000 1.230 106 G CA -0.438 44.792 45.100 0.217 0.000 0.968 106 G HN -0.001 nan 8.290 nan 0.000 0.481 107 V N 0.612 120.710 119.914 0.307 0.000 2.569 107 V HA 0.414 4.532 4.120 -0.003 0.000 0.301 107 V C -0.576 175.629 176.094 0.186 0.000 1.044 107 V CA -0.641 61.827 62.300 0.279 0.000 0.874 107 V CB 1.834 33.942 31.823 0.474 0.000 1.002 107 V HN 0.574 nan 8.190 nan 0.000 0.424 108 V N 6.002 125.956 119.914 0.066 0.000 2.313 108 V HA 0.456 4.575 4.120 -0.003 0.000 0.278 108 V C -0.002 175.937 176.094 -0.259 0.000 1.017 108 V CA -0.279 61.974 62.300 -0.078 0.000 0.823 108 V CB 1.434 33.082 31.823 -0.291 0.000 1.010 108 V HN 0.905 nan 8.190 nan 0.000 0.443 109 M N 5.817 125.207 119.600 -0.351 0.000 2.129 109 M HA 0.484 4.963 4.480 -0.003 0.000 0.348 109 M C -0.311 175.792 176.300 -0.328 0.000 1.116 109 M CA -0.334 54.601 55.300 -0.608 0.000 1.022 109 M CB 0.994 33.227 32.600 -0.613 0.000 1.599 109 M HN 0.574 nan 8.290 nan 0.000 0.449 110 L N 4.972 125.955 121.223 -0.400 0.000 2.769 110 L HA 0.274 4.612 4.340 -0.003 0.000 0.240 110 L C 0.225 176.982 176.870 -0.188 0.000 1.163 110 L CA -0.390 54.278 54.840 -0.287 0.000 0.962 110 L CB -0.706 41.026 42.059 -0.544 0.000 1.258 110 L HN 0.716 nan 8.230 nan 0.000 0.513 111 N N -0.422 118.225 118.700 -0.088 0.000 2.761 111 N HA 0.485 5.223 4.740 -0.003 0.000 0.283 111 N C -0.788 174.870 175.510 0.248 0.000 1.377 111 N CA -0.853 52.217 53.050 0.034 0.000 0.791 111 N CB 1.789 40.267 38.487 -0.015 0.000 1.540 111 N HN -0.077 nan 8.380 nan 0.000 0.539 112 R N -0.529 120.123 120.500 0.254 0.000 2.828 112 R HA 0.458 4.796 4.340 -0.003 0.000 0.264 112 R C 1.180 177.637 176.300 0.261 0.000 1.022 112 R CA -0.925 55.383 56.100 0.346 0.000 1.021 112 R CB 1.836 32.284 30.300 0.246 0.000 1.163 112 R HN 0.288 nan 8.270 nan 0.000 0.494 113 V N 0.954 121.033 119.914 0.274 0.000 2.343 113 V HA -0.158 3.960 4.120 -0.003 0.000 0.247 113 V C 1.016 177.188 176.094 0.131 0.000 1.051 113 V CA 1.618 64.031 62.300 0.187 0.000 1.036 113 V CB -0.203 31.697 31.823 0.129 0.000 0.654 113 V HN 0.614 nan 8.190 nan 0.000 0.451 114 M N 0.322 119.995 119.600 0.121 0.000 2.181 114 M HA 0.406 4.884 4.480 -0.003 0.000 0.323 114 M C -0.999 175.360 176.300 0.100 0.000 1.004 114 M CA -0.062 55.295 55.300 0.094 0.000 0.941 114 M CB 1.326 33.968 32.600 0.070 0.000 1.579 114 M HN 0.198 nan 8.290 nan 0.000 0.427 115 E N 4.067 124.326 120.200 0.098 0.000 2.266 115 E HA 0.341 4.690 4.350 -0.003 0.000 0.268 115 E C -0.901 175.751 176.600 0.086 0.000 0.879 115 E CA -0.915 55.543 56.400 0.097 0.000 0.762 115 E CB 1.709 31.472 29.700 0.105 0.000 1.199 115 E HN 0.629 nan 8.360 nan 0.000 0.422 116 K N 1.075 121.522 120.400 0.078 0.000 3.177 116 K HA -0.264 4.054 4.320 -0.003 0.000 0.266 116 K C 0.603 177.239 176.600 0.059 0.000 0.937 116 K CA 0.596 56.923 56.287 0.067 0.000 0.702 116 K CB -1.671 30.872 32.500 0.072 0.000 1.365 116 K HN 1.081 nan 8.250 nan 0.000 0.466 117 G N -0.279 108.554 108.800 0.055 0.000 2.258 117 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.274 117 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.274 117 G C -0.123 174.807 174.900 0.050 0.000 1.021 117 G CA 0.645 45.774 45.100 0.047 0.000 0.798 117 G HN 0.594 nan 8.290 nan 0.000 0.507 118 S N -0.904 114.832 115.700 0.061 0.000 2.541 118 S HA 0.660 5.128 4.470 -0.003 0.000 0.280 118 S C -0.003 174.638 174.600 0.068 0.000 1.112 118 S CA -0.949 57.290 58.200 0.063 0.000 0.925 118 S CB 0.812 64.058 63.200 0.077 0.000 1.067 118 S HN 0.404 nan 8.310 nan 0.000 0.479 119 L N 5.263 126.518 121.223 0.054 0.000 2.515 119 L HA 0.295 4.633 4.340 -0.003 0.000 0.281 119 L C 1.219 178.124 176.870 0.059 0.000 1.131 119 L CA 0.436 55.306 54.840 0.050 0.000 0.905 119 L CB 0.172 42.247 42.059 0.027 0.000 1.246 119 L HN 0.720 nan 8.230 nan 0.000 0.463 120 K N 1.445 121.896 120.400 0.086 0.000 2.393 120 K HA 0.120 4.439 4.320 -0.003 0.000 0.193 120 K C 0.245 176.899 176.600 0.091 0.000 1.026 120 K CA 0.240 56.590 56.287 0.107 0.000 1.064 120 K CB 0.365 32.946 32.500 0.135 0.000 0.833 120 K HN 0.606 nan 8.250 nan 0.000 0.521 121 C N -0.328 119.024 119.300 0.086 0.000 3.283 121 C HA 0.617 5.075 4.460 -0.003 0.000 0.359 121 C C -0.885 174.156 174.990 0.086 0.000 1.160 121 C CA -1.047 58.028 59.018 0.094 0.000 1.232 121 C CB 0.841 28.702 27.740 0.202 0.000 1.571 121 C HN 0.426 nan 8.230 nan 0.000 0.522 122 A N 2.946 125.805 122.820 0.065 0.000 2.366 122 A HA 0.537 4.855 4.320 -0.003 0.000 0.249 122 A C 0.047 177.679 177.584 0.081 0.000 1.084 122 A CA 0.093 52.162 52.037 0.053 0.000 0.794 122 A CB 0.265 19.287 19.000 0.037 0.000 1.034 122 A HN 1.014 nan 8.150 nan 0.000 0.491 123 Q N 1.111 120.872 119.800 -0.065 0.000 2.534 123 Q HA 0.274 4.612 4.340 -0.003 0.000 0.223 123 Q C -0.192 175.674 176.000 -0.223 0.000 1.239 123 Q CA 0.210 55.807 55.803 -0.342 0.000 0.936 123 Q CB -0.504 28.002 28.738 -0.386 0.000 1.457 123 Q HN 0.717 nan 8.270 nan 0.000 0.547 124 Y N 1.204 121.488 120.300 -0.026 0.000 2.490 124 Y HA 0.289 4.837 4.550 -0.003 0.000 0.281 124 Y C -0.533 175.701 175.900 0.556 0.000 1.174 124 Y CA -1.072 57.173 58.100 0.241 0.000 1.295 124 Y CB -0.314 38.167 38.460 0.036 0.000 1.062 124 Y HN 0.411 nan 8.280 nan 0.000 0.522 125 W N 0.757 121.938 121.300 -0.198 0.000 2.864 125 W HA 0.758 5.417 4.660 -0.003 0.000 0.343 125 W C -3.127 173.315 176.519 -0.129 0.000 1.109 125 W CA -3.267 54.011 57.345 -0.113 0.000 1.192 125 W CB 0.815 30.062 29.460 -0.355 0.000 1.426 125 W HN -0.319 nan 8.180 nan 0.000 0.529 126 P HA 0.054 nan 4.420 nan 0.000 0.271 126 P C -0.344 176.879 177.300 -0.129 0.000 1.216 126 P CA 0.417 63.419 63.100 -0.163 0.000 0.771 126 P CB 1.799 33.451 31.700 -0.081 0.000 0.864 127 Q N 1.114 120.803 119.800 -0.186 0.000 2.396 127 Q HA 0.100 4.438 4.340 -0.003 0.000 0.209 127 Q C 0.162 176.149 176.000 -0.022 0.000 0.906 127 Q CA 0.734 56.488 55.803 -0.083 0.000 0.927 127 Q CB 0.372 29.024 28.738 -0.143 0.000 1.069 127 Q HN 0.479 nan 8.270 nan 0.000 0.523 128 K N -0.033 120.341 120.400 -0.044 0.000 2.471 128 K HA 0.179 4.497 4.320 -0.003 0.000 0.252 128 K C -0.368 176.213 176.600 -0.031 0.000 0.938 128 K CA -0.312 55.957 56.287 -0.030 0.000 0.796 128 K CB 1.809 34.285 32.500 -0.040 0.000 1.161 128 K HN -0.132 nan 8.250 nan 0.000 0.425 129 E N 1.585 121.774 120.200 -0.018 0.000 2.114 129 E HA -0.280 4.068 4.350 -0.003 0.000 0.199 129 E C 1.475 178.055 176.600 -0.033 0.000 1.008 129 E CA 1.796 58.183 56.400 -0.021 0.000 0.810 129 E CB 0.154 29.845 29.700 -0.014 0.000 0.739 129 E HN 0.598 nan 8.360 nan 0.000 0.456 130 E N 0.952 121.131 120.200 -0.034 0.000 2.427 130 E HA -0.112 4.236 4.350 -0.003 0.000 0.196 130 E C 0.154 176.723 176.600 -0.052 0.000 1.028 130 E CA 0.703 57.080 56.400 -0.039 0.000 0.864 130 E CB 0.060 29.740 29.700 -0.034 0.000 0.813 130 E HN 0.100 nan 8.360 nan 0.000 0.514 131 K N 2.759 123.122 120.400 -0.061 0.000 2.533 131 K HA 0.086 4.404 4.320 -0.003 0.000 0.207 131 K C 0.002 176.543 176.600 -0.099 0.000 1.052 131 K CA -0.364 55.876 56.287 -0.079 0.000 1.030 131 K CB 0.845 33.296 32.500 -0.082 0.000 1.522 131 K HN 0.158 nan 8.250 nan 0.000 0.543 132 E N 2.901 123.040 120.200 -0.102 0.000 2.392 132 E HA 0.125 4.473 4.350 -0.003 0.000 0.256 132 E C -0.386 176.105 176.600 -0.182 0.000 1.145 132 E CA -0.078 56.247 56.400 -0.125 0.000 0.929 132 E CB 0.888 30.522 29.700 -0.109 0.000 0.998 132 E HN 0.253 nan 8.360 nan 0.000 0.442 133 M N 1.561 121.010 119.600 -0.251 0.000 2.364 133 M HA 0.460 4.938 4.480 -0.003 0.000 0.334 133 M C -0.363 175.600 176.300 -0.563 0.000 1.107 133 M CA -0.580 54.465 55.300 -0.425 0.000 0.988 133 M CB 1.638 33.927 32.600 -0.519 0.000 1.673 133 M HN 0.368 nan 8.290 nan 0.000 0.441 134 I N 2.785 123.023 120.570 -0.553 0.000 2.406 134 I HA 0.355 4.523 4.170 -0.003 0.000 0.290 134 I C -1.251 174.561 176.117 -0.508 0.000 0.999 134 I CA -0.519 60.521 61.300 -0.434 0.000 1.124 134 I CB 1.432 39.305 38.000 -0.212 0.000 1.289 134 I HN 0.548 nan 8.210 nan 0.000 0.441 135 F N 5.248 125.190 119.950 -0.013 0.000 2.334 135 F HA 0.294 4.819 4.527 -0.003 0.000 0.365 135 F C 1.472 177.273 175.800 0.002 0.000 1.124 135 F CA -0.461 57.549 58.000 0.017 0.000 1.166 135 F CB 0.364 39.408 39.000 0.074 0.000 1.355 135 F HN 0.516 nan 8.300 nan 0.000 0.532 136 E N 1.191 121.451 120.200 0.100 0.000 2.085 136 E HA -0.247 4.101 4.350 -0.003 0.000 0.194 136 E C 1.730 178.378 176.600 0.080 0.000 0.994 136 E CA 1.722 58.158 56.400 0.060 0.000 0.801 136 E CB 0.015 29.731 29.700 0.026 0.000 0.743 136 E HN 0.687 nan 8.360 nan 0.000 0.453 137 D N 0.147 120.608 120.400 0.102 0.000 2.097 137 D HA -0.162 4.476 4.640 -0.003 0.000 0.195 137 D C 1.867 178.229 176.300 0.104 0.000 0.989 137 D CA 2.060 56.117 54.000 0.095 0.000 0.827 137 D CB -0.838 40.018 40.800 0.093 0.000 0.966 137 D HN 0.241 nan 8.370 nan 0.000 0.456 138 T N -4.184 110.446 114.554 0.126 0.000 3.086 138 T HA 0.113 4.461 4.350 -0.003 0.000 0.250 138 T C 0.465 175.201 174.700 0.061 0.000 1.074 138 T CA 0.045 62.207 62.100 0.102 0.000 0.988 138 T CB -0.695 68.240 68.868 0.112 0.000 0.988 138 T HN 0.129 nan 8.240 nan 0.000 0.530 139 N N 0.667 119.409 118.700 0.070 0.000 2.696 139 N HA -0.122 4.617 4.740 -0.003 0.000 0.256 139 N C -1.140 174.362 175.510 -0.014 0.000 1.031 139 N CA 0.359 53.421 53.050 0.019 0.000 0.730 139 N CB -1.691 36.785 38.487 -0.017 0.000 0.894 139 N HN 0.683 nan 8.380 nan 0.000 0.544 140 L N -0.310 120.956 121.223 0.070 0.000 2.371 140 L HA 0.534 4.873 4.340 -0.003 0.000 0.262 140 L C 0.109 177.036 176.870 0.096 0.000 1.006 140 L CA -0.890 53.983 54.840 0.056 0.000 0.818 140 L CB 2.185 44.327 42.059 0.139 0.000 1.354 140 L HN 0.085 nan 8.230 nan 0.000 0.415 141 K N 2.158 122.559 120.400 0.002 0.000 2.378 141 K HA 0.675 4.993 4.320 -0.003 0.000 0.252 141 K C -1.916 174.638 176.600 -0.077 0.000 0.931 141 K CA -0.666 55.583 56.287 -0.064 0.000 0.794 141 K CB 2.206 34.657 32.500 -0.082 0.000 1.181 141 K HN 0.371 nan 8.250 nan 0.000 0.425 142 L N 2.792 123.931 121.223 -0.140 0.000 2.381 142 L HA 0.521 4.860 4.340 -0.003 0.000 0.274 142 L C -1.439 175.346 176.870 -0.142 0.000 0.988 142 L CA 0.115 54.849 54.840 -0.177 0.000 0.824 142 L CB 2.183 44.091 42.059 -0.252 0.000 1.263 142 L HN 0.668 nan 8.230 nan 0.000 0.410 143 T N 5.260 119.753 114.554 -0.103 0.000 2.848 143 T HA 0.452 4.800 4.350 -0.003 0.000 0.285 143 T C -0.832 173.844 174.700 -0.042 0.000 0.995 143 T CA -0.425 61.633 62.100 -0.069 0.000 0.970 143 T CB 1.449 70.285 68.868 -0.052 0.000 0.976 143 T HN 0.527 nan 8.240 nan 0.000 0.441 144 L N 4.469 125.680 121.223 -0.021 0.000 2.410 144 L HA 0.320 4.658 4.340 -0.003 0.000 0.273 144 L C 0.444 177.313 176.870 -0.002 0.000 1.152 144 L CA 0.146 54.992 54.840 0.010 0.000 0.855 144 L CB -0.048 42.033 42.059 0.037 0.000 1.129 144 L HN 0.608 nan 8.230 nan 0.000 0.463 145 I N 2.396 122.966 120.570 -0.000 0.000 3.339 145 I HA 0.217 4.385 4.170 -0.003 0.000 0.285 145 I C 0.525 176.642 176.117 -0.001 0.000 1.201 145 I CA 1.006 62.303 61.300 -0.003 0.000 1.434 145 I CB -0.627 37.370 38.000 -0.004 0.000 1.152 145 I HN 0.820 nan 8.210 nan 0.000 0.443 146 S N 0.972 116.673 115.700 0.002 0.000 2.686 146 S HA 0.414 4.882 4.470 -0.003 0.000 0.273 146 S C -1.204 173.397 174.600 0.001 0.000 1.060 146 S CA -0.961 57.240 58.200 0.001 0.000 0.845 146 S CB 1.611 64.808 63.200 -0.003 0.000 1.086 146 S HN 0.266 nan 8.310 nan 0.000 0.461 147 E N 0.277 120.478 120.200 0.002 0.000 2.321 147 E HA 0.573 4.921 4.350 -0.003 0.000 0.278 147 E C -2.054 174.537 176.600 -0.017 0.000 0.902 147 E CA -0.728 55.671 56.400 -0.002 0.000 0.758 147 E CB 1.888 31.606 29.700 0.030 0.000 1.213 147 E HN 0.486 nan 8.360 nan 0.000 0.426 148 D N 3.953 124.333 120.400 -0.034 0.000 2.454 148 D HA 0.287 4.925 4.640 -0.003 0.000 0.225 148 D C -0.798 175.440 176.300 -0.105 0.000 1.081 148 D CA -0.418 53.550 54.000 -0.053 0.000 0.864 148 D CB 0.616 41.393 40.800 -0.038 0.000 1.040 148 D HN 0.477 nan 8.370 nan 0.000 0.517 149 I N 4.229 124.735 120.570 -0.106 0.000 2.352 149 I HA 0.202 4.370 4.170 -0.003 0.000 0.290 149 I C 0.852 176.835 176.117 -0.223 0.000 1.036 149 I CA -0.442 60.765 61.300 -0.154 0.000 1.336 149 I CB 0.673 38.620 38.000 -0.089 0.000 1.407 149 I HN 0.135 nan 8.210 nan 0.000 0.497 150 K N 3.269 123.432 120.400 -0.396 0.000 2.303 150 K HA 0.369 4.688 4.320 -0.003 0.000 0.233 150 K C 1.101 177.521 176.600 -0.299 0.000 1.046 150 K CA -0.410 55.619 56.287 -0.430 0.000 0.895 150 K CB 1.540 33.511 32.500 -0.882 0.000 1.220 150 K HN 0.610 nan 8.250 nan 0.000 0.470 151 S N 0.105 115.723 115.700 -0.137 0.000 2.353 151 S HA -0.224 4.244 4.470 -0.003 0.000 0.222 151 S C 1.736 176.369 174.600 0.055 0.000 1.035 151 S CA 1.903 60.117 58.200 0.022 0.000 1.025 151 S CB -0.603 62.698 63.200 0.168 0.000 0.902 151 S HN 0.675 nan 8.310 nan 0.000 0.440 152 Y N 0.593 120.830 120.300 -0.104 0.000 2.481 152 Y HA 0.596 5.144 4.550 -0.003 0.000 0.247 152 Y C 0.114 175.915 175.900 -0.165 0.000 1.151 152 Y CA -2.068 55.957 58.100 -0.124 0.000 1.238 152 Y CB -0.694 37.686 38.460 -0.133 0.000 1.179 152 Y HN 0.500 nan 8.280 nan 0.000 0.524 153 Y N -2.063 117.852 120.300 -0.641 0.000 2.609 153 Y HA 0.811 5.359 4.550 -0.003 0.000 0.336 153 Y C -1.389 174.372 175.900 -0.231 0.000 1.129 153 Y CA -1.785 56.031 58.100 -0.473 0.000 1.040 153 Y CB 1.314 39.458 38.460 -0.528 0.000 1.310 153 Y HN -0.138 nan 8.280 nan 0.000 0.460 154 T N 2.659 117.202 114.554 -0.018 0.000 2.861 154 T HA 0.586 4.935 4.350 -0.003 0.000 0.287 154 T C -1.466 173.298 174.700 0.107 0.000 1.003 154 T CA -0.699 61.371 62.100 -0.049 0.000 0.977 154 T CB 1.672 70.524 68.868 -0.027 0.000 0.996 154 T HN 0.604 nan 8.240 nan 0.000 0.448 155 V N 4.541 124.470 119.914 0.024 0.000 2.357 155 V HA 0.494 4.612 4.120 -0.003 0.000 0.284 155 V C 0.152 176.180 176.094 -0.111 0.000 1.018 155 V CA -0.787 61.465 62.300 -0.080 0.000 0.841 155 V CB 1.171 32.968 31.823 -0.043 0.000 0.991 155 V HN 0.691 nan 8.190 nan 0.000 0.437 156 R N 3.297 123.717 120.500 -0.133 0.000 2.668 156 R HA 0.577 4.915 4.340 -0.003 0.000 0.279 156 R C -0.634 175.607 176.300 -0.098 0.000 0.976 156 R CA -0.722 55.337 56.100 -0.068 0.000 0.978 156 R CB 2.206 32.495 30.300 -0.019 0.000 1.133 156 R HN 0.668 nan 8.270 nan 0.000 0.484 157 Q N 2.999 122.767 119.800 -0.052 0.000 2.333 157 Q HA 0.405 4.744 4.340 -0.003 0.000 0.265 157 Q C -1.352 174.639 176.000 -0.015 0.000 0.989 157 Q CA -0.458 55.321 55.803 -0.041 0.000 0.842 157 Q CB 1.105 29.825 28.738 -0.030 0.000 1.262 157 Q HN 0.477 nan 8.270 nan 0.000 0.451 158 L N 2.181 123.400 121.223 -0.006 0.000 2.303 158 L HA 0.605 4.943 4.340 -0.003 0.000 0.266 158 L C -0.495 176.369 176.870 -0.010 0.000 1.011 158 L CA -0.789 54.043 54.840 -0.014 0.000 0.818 158 L CB 2.100 44.142 42.059 -0.028 0.000 1.326 158 L HN 0.621 nan 8.230 nan 0.000 0.435 159 E N 1.726 121.911 120.200 -0.025 0.000 2.191 159 E HA 0.471 4.819 4.350 -0.003 0.000 0.263 159 E C -1.840 174.751 176.600 -0.015 0.000 0.881 159 E CA -0.781 55.620 56.400 0.002 0.000 0.757 159 E CB 2.141 31.845 29.700 0.006 0.000 1.147 159 E HN 0.388 nan 8.360 nan 0.000 0.414 160 L N 3.997 125.251 121.223 0.052 0.000 2.313 160 L HA 0.475 4.813 4.340 -0.003 0.000 0.283 160 L C -1.019 175.966 176.870 0.192 0.000 1.013 160 L CA -0.204 54.687 54.840 0.084 0.000 0.816 160 L CB 1.587 43.758 42.059 0.188 0.000 1.236 160 L HN 0.657 nan 8.230 nan 0.000 0.419 161 E N 3.692 123.924 120.200 0.053 0.000 2.199 161 E HA 0.218 4.566 4.350 -0.003 0.000 0.265 161 E C -1.032 175.416 176.600 -0.253 0.000 0.882 161 E CA -0.725 55.661 56.400 -0.024 0.000 0.759 161 E CB 1.120 30.806 29.700 -0.024 0.000 1.148 161 E HN 0.617 nan 8.360 nan 0.000 0.412 162 N N 5.880 124.245 118.700 -0.559 0.000 2.421 162 N HA 0.037 4.776 4.740 -0.003 0.000 0.260 162 N C 0.942 176.255 175.510 -0.328 0.000 1.173 162 N CA 0.137 52.736 53.050 -0.752 0.000 0.960 162 N CB 0.370 38.137 38.487 -1.200 0.000 1.273 162 N HN 0.717 nan 8.380 nan 0.000 0.497 163 L N 1.874 122.966 121.223 -0.218 0.000 2.351 163 L HA -0.183 4.156 4.340 -0.003 0.000 0.220 163 L C 1.700 178.510 176.870 -0.101 0.000 1.127 163 L CA 1.033 55.800 54.840 -0.122 0.000 0.786 163 L CB -0.269 41.739 42.059 -0.085 0.000 0.914 163 L HN 0.459 nan 8.230 nan 0.000 0.443 164 T N -1.991 112.487 114.554 -0.127 0.000 2.978 164 T HA -0.083 4.265 4.350 -0.003 0.000 0.262 164 T C 1.768 176.433 174.700 -0.059 0.000 1.063 164 T CA 1.664 63.715 62.100 -0.081 0.000 1.140 164 T CB -0.008 68.813 68.868 -0.078 0.000 0.886 164 T HN 0.530 nan 8.240 nan 0.000 0.470 165 T N -1.479 113.029 114.554 -0.076 0.000 3.003 165 T HA 0.230 4.578 4.350 -0.003 0.000 0.261 165 T C 0.776 175.473 174.700 -0.005 0.000 1.003 165 T CA -0.090 61.999 62.100 -0.019 0.000 0.917 165 T CB -0.016 68.868 68.868 0.027 0.000 1.084 165 T HN 0.277 nan 8.240 nan 0.000 0.522 166 Q N 0.424 120.201 119.800 -0.038 0.000 2.481 166 Q HA -0.178 4.160 4.340 -0.003 0.000 0.258 166 Q C -0.237 175.786 176.000 0.038 0.000 0.961 166 Q CA 0.837 56.633 55.803 -0.012 0.000 1.121 166 Q CB -1.277 27.461 28.738 -0.000 0.000 1.503 166 Q HN 0.813 nan 8.270 nan 0.000 0.544 167 E N 1.025 121.270 120.200 0.075 0.000 2.283 167 E HA 0.315 4.663 4.350 -0.003 0.000 0.278 167 E C -0.092 176.700 176.600 0.320 0.000 1.027 167 E CA 0.371 56.905 56.400 0.224 0.000 0.843 167 E CB 0.883 30.812 29.700 0.381 0.000 1.062 167 E HN 0.223 nan 8.360 nan 0.000 0.401 168 T N 1.842 116.567 114.554 0.285 0.000 2.887 168 T HA 0.657 5.006 4.350 -0.003 0.000 0.288 168 T C -0.278 174.561 174.700 0.233 0.000 1.021 168 T CA -0.977 61.289 62.100 0.277 0.000 1.000 168 T CB 1.567 70.516 68.868 0.136 0.000 1.034 168 T HN 0.437 nan 8.240 nan 0.000 0.467 169 R N 0.706 121.342 120.500 0.228 0.000 2.725 169 R HA 0.441 4.779 4.340 -0.003 0.000 0.277 169 R C -0.922 175.420 176.300 0.069 0.000 0.987 169 R CA -0.853 55.295 56.100 0.080 0.000 0.901 169 R CB 2.429 32.695 30.300 -0.057 0.000 1.207 169 R HN 0.827 nan 8.270 nan 0.000 0.463 170 E N 3.793 124.009 120.200 0.028 0.000 2.229 170 E HA 0.197 4.546 4.350 -0.003 0.000 0.283 170 E C -0.649 175.962 176.600 0.019 0.000 1.030 170 E CA -0.439 55.974 56.400 0.022 0.000 0.836 170 E CB 0.731 30.438 29.700 0.011 0.000 1.068 170 E HN 0.298 nan 8.360 nan 0.000 0.401 171 I N 5.986 126.584 120.570 0.047 0.000 2.406 171 I HA 0.263 4.431 4.170 -0.003 0.000 0.290 171 I C -0.063 176.096 176.117 0.069 0.000 0.999 171 I CA -0.761 60.596 61.300 0.095 0.000 1.124 171 I CB 1.182 39.311 38.000 0.215 0.000 1.289 171 I HN 0.564 nan 8.210 nan 0.000 0.441 172 L N 5.757 127.010 121.223 0.050 0.000 2.292 172 L HA 0.355 4.693 4.340 -0.003 0.000 0.284 172 L C 0.203 176.996 176.870 -0.128 0.000 1.065 172 L CA -0.383 54.392 54.840 -0.109 0.000 0.806 172 L CB 0.850 42.845 42.059 -0.107 0.000 1.175 172 L HN 0.526 nan 8.230 nan 0.000 0.431 173 H N 4.388 123.218 119.070 -0.399 0.000 2.595 173 H HA 0.333 4.887 4.556 -0.003 0.000 0.313 173 H C -1.456 173.593 175.328 -0.466 0.000 1.023 173 H CA -0.642 55.239 56.048 -0.278 0.000 1.218 173 H CB 0.903 30.529 29.762 -0.226 0.000 1.403 173 H HN 0.352 nan 8.280 nan 0.000 0.477 174 F N 4.452 124.240 119.950 -0.270 0.000 2.385 174 F HA 0.193 4.718 4.527 -0.003 0.000 0.360 174 F C 0.516 176.298 175.800 -0.030 0.000 1.122 174 F CA -0.517 57.421 58.000 -0.104 0.000 1.090 174 F CB 0.708 39.577 39.000 -0.218 0.000 1.150 174 F HN 0.545 nan 8.300 nan 0.000 0.472 175 H N 3.757 122.889 119.070 0.104 0.000 2.685 175 H HA 0.219 4.774 4.556 -0.003 0.000 0.307 175 H C -1.390 174.006 175.328 0.112 0.000 1.017 175 H CA -0.957 55.094 56.048 0.006 0.000 1.237 175 H CB 0.702 30.405 29.762 -0.098 0.000 1.409 175 H HN 0.640 nan 8.280 nan 0.000 0.488 176 Y N 4.841 125.141 120.300 -0.001 0.000 2.486 176 Y HA 0.028 4.576 4.550 -0.003 0.000 0.348 176 Y C 1.126 177.003 175.900 -0.038 0.000 1.000 176 Y CA 0.052 57.972 58.100 -0.301 0.000 1.253 176 Y CB 0.961 39.025 38.460 -0.661 0.000 1.140 176 Y HN 0.713 nan 8.280 nan 0.000 0.526 177 T N -1.319 113.231 114.554 -0.008 0.000 3.069 177 T HA 0.021 4.369 4.350 -0.003 0.000 0.252 177 T C 0.800 175.611 174.700 0.184 0.000 1.053 177 T CA 0.568 62.671 62.100 0.005 0.000 0.964 177 T CB -0.349 68.395 68.868 -0.206 0.000 1.005 177 T HN 0.628 nan 8.240 nan 0.000 0.532 178 T N -2.352 112.425 114.554 0.373 0.000 3.331 178 T HA 0.264 4.613 4.350 -0.003 0.000 0.282 178 T C -0.625 174.344 174.700 0.449 0.000 1.010 178 T CA -0.801 61.513 62.100 0.356 0.000 0.928 178 T CB -0.349 68.683 68.868 0.273 0.000 1.154 178 T HN 0.374 nan 8.240 nan 0.000 0.516 179 W N 3.837 125.262 121.300 0.207 0.000 2.282 179 W HA 0.501 5.159 4.660 -0.003 0.000 0.322 179 W C -3.077 173.415 176.519 -0.046 0.000 1.011 179 W CA -3.415 53.899 57.345 -0.051 0.000 1.392 179 W CB 1.082 30.341 29.460 -0.335 0.000 1.215 179 W HN 0.093 nan 8.180 nan 0.000 0.394 180 P HA -0.090 nan 4.420 nan 0.000 0.267 180 P C -0.060 177.333 177.300 0.154 0.000 1.200 180 P CA 0.498 63.720 63.100 0.203 0.000 0.772 180 P CB 0.708 32.495 31.700 0.143 0.000 0.855 181 D N 2.268 122.722 120.400 0.090 0.000 2.458 181 D HA -0.031 4.607 4.640 -0.003 0.000 0.243 181 D C 0.465 176.852 176.300 0.144 0.000 1.146 181 D CA 0.253 54.270 54.000 0.028 0.000 0.877 181 D CB -0.252 40.613 40.800 0.107 0.000 1.176 181 D HN 0.370 nan 8.370 nan 0.000 0.461 182 F N -0.004 119.915 119.950 -0.052 0.000 3.069 182 F HA -0.249 4.277 4.527 -0.003 0.000 0.285 182 F C 1.136 176.938 175.800 0.004 0.000 0.827 182 F CA 0.891 58.869 58.000 -0.036 0.000 1.108 182 F CB -1.250 37.728 39.000 -0.037 0.000 1.252 182 F HN 0.400 nan 8.300 nan 0.000 0.483 183 G N -0.619 108.284 108.800 0.172 0.000 3.107 183 G HA2 0.772 4.730 3.960 -0.003 0.000 0.232 183 G HA3 0.772 4.730 3.960 -0.003 0.000 0.232 183 G C -0.664 174.342 174.900 0.177 0.000 1.339 183 G CA -0.049 45.141 45.100 0.150 0.000 1.033 183 G HN 0.698 nan 8.290 nan 0.000 0.567 184 V N -3.323 116.502 119.914 -0.148 0.000 3.007 184 V HA 0.740 4.859 4.120 -0.003 0.000 0.311 184 V C -2.890 172.531 176.094 -1.122 0.000 1.120 184 V CA -2.413 59.461 62.300 -0.710 0.000 0.980 184 V CB 1.697 33.108 31.823 -0.686 0.000 1.033 184 V HN 0.528 nan 8.190 nan 0.000 0.429 185 P HA 0.171 nan 4.420 nan 0.000 0.269 185 P C 0.752 177.704 177.300 -0.580 0.000 1.217 185 P CA 0.142 62.534 63.100 -1.180 0.000 0.783 185 P CB 0.489 31.530 31.700 -1.099 0.000 0.898 186 E N -0.002 120.039 120.200 -0.264 0.000 2.070 186 E HA -0.124 4.224 4.350 -0.003 0.000 0.197 186 E C 0.512 177.067 176.600 -0.076 0.000 1.004 186 E CA 1.425 57.741 56.400 -0.140 0.000 0.805 186 E CB -0.056 29.588 29.700 -0.094 0.000 0.744 186 E HN 0.594 nan 8.360 nan 0.000 0.451 187 S N -1.721 113.964 115.700 -0.024 0.000 2.596 187 S HA 0.237 4.705 4.470 -0.003 0.000 0.270 187 S C -2.482 172.231 174.600 0.187 0.000 1.155 187 S CA -1.303 56.944 58.200 0.079 0.000 0.827 187 S CB 2.134 65.339 63.200 0.008 0.000 1.130 187 S HN -0.251 nan 8.310 nan 0.000 0.467 188 P HA 0.080 nan 4.420 nan 0.000 0.229 188 P C 1.413 178.620 177.300 -0.155 0.000 1.160 188 P CA 1.190 64.229 63.100 -0.102 0.000 0.777 188 P CB -0.266 31.175 31.700 -0.431 0.000 0.814 189 A N 1.605 124.340 122.820 -0.143 0.000 1.858 189 A HA -0.175 4.143 4.320 -0.003 0.000 0.216 189 A C 2.505 180.032 177.584 -0.095 0.000 1.190 189 A CA 2.616 54.538 52.037 -0.192 0.000 0.617 189 A CB -1.561 17.430 19.000 -0.016 0.000 0.827 189 A HN 0.360 nan 8.150 nan 0.000 0.443 190 S N -0.896 114.783 115.700 -0.035 0.000 2.382 190 S HA -0.184 4.284 4.470 -0.003 0.000 0.228 190 S C 1.822 176.586 174.600 0.272 0.000 1.027 190 S CA 1.441 59.628 58.200 -0.022 0.000 0.991 190 S CB -0.816 62.131 63.200 -0.421 0.000 0.823 190 S HN 0.534 nan 8.310 nan 0.000 0.469 191 F N 2.828 122.870 119.950 0.154 0.000 2.046 191 F HA -0.012 4.513 4.527 -0.002 0.000 0.297 191 F C 2.038 177.959 175.800 0.201 0.000 1.123 191 F CA 1.398 59.549 58.000 0.252 0.000 1.199 191 F CB -0.536 38.560 39.000 0.159 0.000 0.972 191 F HN 0.102 nan 8.300 nan 0.000 0.474 192 L N 0.252 121.455 121.223 -0.034 0.000 2.042 192 L HA -0.284 4.054 4.340 -0.003 0.000 0.210 192 L C 2.289 179.075 176.870 -0.141 0.000 1.076 192 L CA 1.795 56.450 54.840 -0.307 0.000 0.749 192 L CB -1.102 40.267 42.059 -1.151 0.000 0.893 192 L HN 0.289 nan 8.230 nan 0.000 0.432 193 N N 0.330 119.006 118.700 -0.039 0.000 2.061 193 N HA -0.292 4.447 4.740 -0.003 0.000 0.193 193 N C 1.768 177.327 175.510 0.082 0.000 1.030 193 N CA 1.649 54.789 53.050 0.150 0.000 0.856 193 N CB -0.302 38.344 38.487 0.266 0.000 1.023 193 N HN 0.236 nan 8.380 nan 0.000 0.424 194 F N 0.455 120.337 119.950 -0.113 0.000 2.069 194 F HA -0.119 4.407 4.527 -0.003 0.000 0.298 194 F C 2.063 177.742 175.800 -0.201 0.000 1.113 194 F CA 1.140 58.963 58.000 -0.296 0.000 1.214 194 F CB -0.772 38.162 39.000 -0.110 0.000 0.978 194 F HN 0.184 nan 8.300 nan 0.000 0.474 195 L N -0.135 121.017 121.223 -0.118 0.000 1.989 195 L HA -0.236 4.102 4.340 -0.003 0.000 0.211 195 L C 2.160 178.886 176.870 -0.239 0.000 1.071 195 L CA 2.019 56.739 54.840 -0.201 0.000 0.749 195 L CB -1.449 40.430 42.059 -0.300 0.000 0.890 195 L HN 0.135 nan 8.230 nan 0.000 0.431 196 F N 0.012 119.806 119.950 -0.259 0.000 2.250 196 F HA -0.187 4.338 4.527 -0.003 0.000 0.301 196 F C 2.454 178.115 175.800 -0.231 0.000 1.077 196 F CA 1.525 59.398 58.000 -0.212 0.000 1.348 196 F CB -0.643 38.280 39.000 -0.128 0.000 1.040 196 F HN 0.127 nan 8.300 nan 0.000 0.509 197 K N 0.421 120.732 120.400 -0.147 0.000 2.057 197 K HA -0.089 4.230 4.320 -0.003 0.000 0.207 197 K C 2.012 178.379 176.600 -0.389 0.000 1.049 197 K CA 1.095 57.262 56.287 -0.199 0.000 0.931 197 K CB -0.639 31.692 32.500 -0.280 0.000 0.714 197 K HN 0.093 nan 8.250 nan 0.000 0.440 198 V N 0.794 120.275 119.914 -0.721 0.000 2.343 198 V HA -0.222 3.896 4.120 -0.003 0.000 0.247 198 V C 2.307 178.080 176.094 -0.535 0.000 1.051 198 V CA 1.865 63.542 62.300 -1.037 0.000 1.036 198 V CB -0.439 30.847 31.823 -0.894 0.000 0.654 198 V HN 0.290 nan 8.190 nan 0.000 0.451 199 R N -0.117 120.141 120.500 -0.404 0.000 2.081 199 R HA -0.147 4.191 4.340 -0.003 0.000 0.235 199 R C 2.373 178.554 176.300 -0.198 0.000 1.131 199 R CA 1.496 57.405 56.100 -0.318 0.000 0.960 199 R CB -0.347 29.670 30.300 -0.471 0.000 0.856 199 R HN 0.560 nan 8.270 nan 0.000 0.436 200 E N 0.565 120.674 120.200 -0.152 0.000 2.118 200 E HA -0.174 4.174 4.350 -0.003 0.000 0.195 200 E C 1.949 178.541 176.600 -0.012 0.000 0.992 200 E CA 1.743 58.114 56.400 -0.048 0.000 0.804 200 E CB -0.261 29.440 29.700 0.003 0.000 0.741 200 E HN 0.361 nan 8.360 nan 0.000 0.458 201 S N -0.558 115.133 115.700 -0.014 0.000 2.507 201 S HA 0.007 4.475 4.470 -0.003 0.000 0.235 201 S C 1.748 176.380 174.600 0.054 0.000 0.988 201 S CA 1.155 59.400 58.200 0.076 0.000 0.944 201 S CB -0.098 63.253 63.200 0.252 0.000 0.762 201 S HN 0.398 nan 8.310 nan 0.000 0.526 202 G N 0.450 109.256 108.800 0.009 0.000 2.225 202 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.254 202 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.254 202 G C 1.079 176.023 174.900 0.073 0.000 0.988 202 G CA 0.528 45.661 45.100 0.055 0.000 0.625 202 G HN 0.621 nan 8.290 nan 0.000 0.527 203 S N 0.051 115.750 115.700 -0.001 0.000 2.423 203 S HA -0.076 4.392 4.470 -0.003 0.000 0.238 203 S C 2.068 176.659 174.600 -0.015 0.000 1.028 203 S CA 1.537 59.721 58.200 -0.027 0.000 1.000 203 S CB -0.193 62.998 63.200 -0.015 0.000 0.797 203 S HN 0.558 nan 8.310 nan 0.000 0.487 204 L N 0.766 121.961 121.223 -0.047 0.000 2.567 204 L HA 0.188 4.527 4.340 -0.003 0.000 0.225 204 L C 1.212 178.044 176.870 -0.062 0.000 1.119 204 L CA -0.265 54.529 54.840 -0.077 0.000 0.871 204 L CB -0.248 41.737 42.059 -0.124 0.000 1.036 204 L HN 0.150 nan 8.230 nan 0.000 0.459 205 S N 1.169 116.872 115.700 0.005 0.000 2.569 205 S HA 0.050 4.518 4.470 -0.003 0.000 0.274 205 S C -1.050 173.522 174.600 -0.046 0.000 1.353 205 S CA -0.884 57.305 58.200 -0.018 0.000 1.023 205 S CB 0.649 63.852 63.200 0.005 0.000 0.876 205 S HN 0.066 nan 8.310 nan 0.000 0.540 206 P HA -0.023 nan 4.420 nan 0.000 0.231 206 P C 0.776 178.006 177.300 -0.117 0.000 1.168 206 P CA 0.658 63.702 63.100 -0.094 0.000 0.779 206 P CB -0.166 31.480 31.700 -0.089 0.000 0.844 207 E N -1.044 119.045 120.200 -0.186 0.000 2.409 207 E HA -0.118 4.230 4.350 -0.003 0.000 0.198 207 E C 0.355 176.738 176.600 -0.362 0.000 1.024 207 E CA 0.588 56.816 56.400 -0.287 0.000 0.861 207 E CB -0.479 28.992 29.700 -0.383 0.000 0.788 207 E HN 0.389 nan 8.360 nan 0.000 0.521 208 H N 0.107 119.138 119.070 -0.066 0.000 2.710 208 H HA 0.426 4.980 4.556 -0.003 0.000 0.361 208 H C 0.554 175.834 175.328 -0.081 0.000 1.175 208 H CA -0.368 55.638 56.048 -0.070 0.000 1.206 208 H CB 1.384 31.112 29.762 -0.057 0.000 1.750 208 H HN 0.122 nan 8.280 nan 0.000 0.553 209 G N 0.763 109.600 108.800 0.062 0.000 2.716 209 G HA2 0.163 4.121 3.960 -0.003 0.000 0.251 209 G HA3 0.163 4.121 3.960 -0.003 0.000 0.251 209 G C -2.378 172.506 174.900 -0.027 0.000 1.224 209 G CA -0.804 44.286 45.100 -0.017 0.000 0.891 209 G HN 0.312 nan 8.290 nan 0.000 0.561 210 P HA 0.135 nan 4.420 nan 0.000 0.268 210 P C 0.207 177.484 177.300 -0.037 0.000 1.205 210 P CA -0.429 62.629 63.100 -0.070 0.000 0.771 210 P CB 1.037 32.694 31.700 -0.072 0.000 0.858 211 V N 4.910 124.814 119.914 -0.017 0.000 2.740 211 V HA 0.037 4.155 4.120 -0.003 0.000 0.303 211 V C -0.172 175.963 176.094 0.068 0.000 1.054 211 V CA -0.008 62.315 62.300 0.039 0.000 1.106 211 V CB 0.755 32.626 31.823 0.081 0.000 0.957 211 V HN 0.162 nan 8.190 nan 0.000 0.486 212 V N 7.478 127.421 119.914 0.047 0.000 2.383 212 V HA 0.359 4.478 4.120 -0.003 0.000 0.275 212 V C -0.018 176.131 176.094 0.090 0.000 1.036 212 V CA -0.245 62.072 62.300 0.029 0.000 0.889 212 V CB 1.405 33.178 31.823 -0.082 0.000 0.985 212 V HN 0.672 nan 8.190 nan 0.000 0.459 213 V N 5.845 125.810 119.914 0.085 0.000 2.495 213 V HA 0.667 4.786 4.120 -0.003 0.000 0.298 213 V C -0.502 175.628 176.094 0.059 0.000 1.031 213 V CA -0.548 61.765 62.300 0.022 0.000 0.871 213 V CB 1.693 33.524 31.823 0.013 0.000 0.988 213 V HN 1.174 nan 8.190 nan 0.000 0.432 214 H N 2.352 121.362 119.070 -0.099 0.000 3.064 214 H HA 0.776 5.330 4.556 -0.003 0.000 0.352 214 H C -0.442 174.798 175.328 -0.146 0.000 1.260 214 H CA -0.467 55.520 56.048 -0.103 0.000 1.160 214 H CB 1.204 30.927 29.762 -0.065 0.000 1.879 214 H HN 0.763 nan 8.280 nan 0.000 0.544 215 C N 0.458 119.686 119.300 -0.120 0.000 4.146 215 C HA 0.640 5.098 4.460 -0.003 0.000 0.278 215 C C 1.972 176.998 174.990 0.061 0.000 3.879 215 C CA 0.069 58.974 59.018 -0.189 0.000 1.763 215 C CB 0.925 28.477 27.740 -0.312 0.000 4.540 215 C HN 0.864 nan 8.230 nan 0.000 0.520 216 S N 0.058 115.770 115.700 0.020 0.000 2.377 216 S HA 0.121 4.589 4.470 -0.003 0.000 0.223 216 S C 1.736 176.477 174.600 0.234 0.000 1.030 216 S CA 1.573 59.862 58.200 0.149 0.000 0.970 216 S CB -0.583 62.724 63.200 0.179 0.000 0.830 216 S HN 1.032 nan 8.310 nan 0.000 0.473 217 A N -0.654 122.258 122.820 0.152 0.000 2.140 217 A HA 0.564 4.883 4.320 -0.003 0.000 0.209 217 A C 1.481 179.098 177.584 0.054 0.000 1.181 217 A CA 0.794 52.941 52.037 0.183 0.000 0.824 217 A CB -0.433 18.583 19.000 0.026 0.000 0.879 217 A HN 1.312 nan 8.150 nan 0.000 0.480 218 G N -0.043 108.749 108.800 -0.012 0.000 2.171 218 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.238 218 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.238 218 G C 0.589 175.451 174.900 -0.064 0.000 1.039 218 G CA 0.806 45.889 45.100 -0.028 0.000 0.759 218 G HN 1.410 nan 8.290 nan 0.000 0.501 219 I N -5.161 115.342 120.570 -0.111 0.000 4.676 219 I HA 0.432 4.600 4.170 -0.003 0.000 0.306 219 I C 1.843 177.874 176.117 -0.143 0.000 1.178 219 I CA 0.923 62.163 61.300 -0.100 0.000 1.335 219 I CB -0.405 37.551 38.000 -0.073 0.000 1.541 219 I HN 0.091 nan 8.210 nan 0.000 0.469 220 G N 1.894 110.542 108.800 -0.253 0.000 2.616 220 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.215 220 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.215 220 G C 1.601 176.302 174.900 -0.331 0.000 1.284 220 G CA 0.799 45.707 45.100 -0.320 0.000 0.823 220 G HN 0.251 nan 8.290 nan 0.000 0.569 221 R N 0.289 120.463 120.500 -0.544 0.000 2.115 221 R HA 0.036 4.374 4.340 -0.003 0.000 0.230 221 R C 3.028 178.997 176.300 -0.552 0.000 1.111 221 R CA 1.186 56.758 56.100 -0.881 0.000 0.976 221 R CB -0.214 29.188 30.300 -1.497 0.000 0.870 221 R HN 0.302 nan 8.270 nan 0.000 0.445 222 S N 0.020 115.509 115.700 -0.352 0.000 2.368 222 S HA -0.103 4.366 4.470 -0.003 0.000 0.225 222 S C 2.034 176.609 174.600 -0.041 0.000 1.030 222 S CA 1.319 59.417 58.200 -0.170 0.000 0.999 222 S CB -0.437 62.681 63.200 -0.137 0.000 0.844 222 S HN 0.611 nan 8.310 nan 0.000 0.459 223 G N 1.565 110.327 108.800 -0.064 0.000 2.446 223 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.217 223 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.217 223 G C 1.476 176.400 174.900 0.041 0.000 1.168 223 G CA 1.590 46.685 45.100 -0.010 0.000 0.771 223 G HN 0.487 nan 8.290 nan 0.000 0.551 224 T N 0.805 115.401 114.554 0.070 0.000 2.665 224 T HA -0.193 4.156 4.350 -0.003 0.000 0.268 224 T C 1.925 176.776 174.700 0.252 0.000 1.035 224 T CA 1.385 63.584 62.100 0.165 0.000 1.151 224 T CB -0.329 68.725 68.868 0.310 0.000 0.862 224 T HN 0.248 nan 8.240 nan 0.000 0.438 225 F N 1.347 121.437 119.950 0.233 0.000 2.051 225 F HA -0.170 4.355 4.527 -0.003 0.000 0.296 225 F C 2.541 178.430 175.800 0.149 0.000 1.122 225 F CA 0.965 59.217 58.000 0.421 0.000 1.201 225 F CB -0.768 38.398 39.000 0.276 0.000 0.978 225 F HN 0.163 nan 8.300 nan 0.000 0.472 226 C N 0.168 119.476 119.300 0.013 0.000 2.425 226 C HA -0.128 4.331 4.460 -0.003 0.000 0.277 226 C C 2.648 177.472 174.990 -0.275 0.000 1.280 226 C CA 0.817 59.564 59.018 -0.451 0.000 1.744 226 C CB -1.499 25.835 27.740 -0.677 0.000 1.989 226 C HN 0.645 nan 8.230 nan 0.000 0.491 227 L N 2.092 123.253 121.223 -0.102 0.000 1.994 227 L HA -0.009 4.329 4.340 -0.003 0.000 0.208 227 L C 2.604 179.448 176.870 -0.044 0.000 1.071 227 L CA 2.427 57.242 54.840 -0.041 0.000 0.745 227 L CB -1.107 40.955 42.059 0.005 0.000 0.892 227 L HN 0.247 nan 8.230 nan 0.000 0.431 228 A N -0.921 121.873 122.820 -0.044 0.000 1.933 228 A HA -0.279 4.039 4.320 -0.003 0.000 0.218 228 A C 2.070 179.635 177.584 -0.031 0.000 1.175 228 A CA 1.936 53.950 52.037 -0.037 0.000 0.628 228 A CB -0.995 18.009 19.000 0.007 0.000 0.814 228 A HN 0.603 nan 8.150 nan 0.000 0.444 229 D N -1.096 119.245 120.400 -0.098 0.000 2.084 229 D HA -0.104 4.534 4.640 -0.003 0.000 0.196 229 D C 2.000 178.308 176.300 0.014 0.000 0.985 229 D CA 1.985 55.927 54.000 -0.097 0.000 0.826 229 D CB -0.250 40.450 40.800 -0.166 0.000 0.978 229 D HN 0.323 nan 8.370 nan 0.000 0.456 230 T N -0.771 113.828 114.554 0.074 0.000 2.684 230 T HA -0.187 4.162 4.350 -0.003 0.000 0.267 230 T C 2.228 176.955 174.700 0.045 0.000 1.036 230 T CA 1.362 63.523 62.100 0.102 0.000 1.148 230 T CB -0.716 68.232 68.868 0.133 0.000 0.863 230 T HN 0.291 nan 8.240 nan 0.000 0.436 231 C N 0.895 120.206 119.300 0.018 0.000 2.429 231 C HA 0.039 4.497 4.460 -0.003 0.000 0.277 231 C C 2.691 177.692 174.990 0.018 0.000 1.262 231 C CA 0.425 59.445 59.018 0.003 0.000 1.733 231 C CB -1.379 26.340 27.740 -0.035 0.000 2.010 231 C HN 0.523 nan 8.230 nan 0.000 0.483 232 L N -0.110 121.130 121.223 0.028 0.000 2.201 232 L HA -0.106 4.232 4.340 -0.003 0.000 0.212 232 L C 2.443 179.349 176.870 0.061 0.000 1.105 232 L CA 0.700 55.580 54.840 0.066 0.000 0.775 232 L CB -0.503 41.614 42.059 0.098 0.000 0.913 232 L HN 0.326 nan 8.230 nan 0.000 0.440 233 L N -0.424 120.817 121.223 0.031 0.000 2.095 233 L HA -0.113 4.226 4.340 -0.003 0.000 0.204 233 L C 2.225 179.111 176.870 0.025 0.000 1.080 233 L CA 1.557 56.409 54.840 0.020 0.000 0.759 233 L CB -0.263 41.796 42.059 0.000 0.000 0.914 233 L HN 0.077 nan 8.230 nan 0.000 0.439 234 L N -1.295 119.944 121.223 0.027 0.000 2.017 234 L HA -0.240 4.099 4.340 -0.003 0.000 0.208 234 L C 2.623 179.510 176.870 0.028 0.000 1.073 234 L CA 1.833 56.688 54.840 0.025 0.000 0.745 234 L CB -0.528 41.547 42.059 0.027 0.000 0.894 234 L HN 0.350 nan 8.230 nan 0.000 0.432 235 M N -0.278 119.342 119.600 0.034 0.000 2.202 235 M HA -0.267 4.212 4.480 -0.003 0.000 0.262 235 M C 1.707 178.032 176.300 0.042 0.000 1.063 235 M CA 1.873 57.196 55.300 0.038 0.000 1.097 235 M CB -0.124 32.505 32.600 0.049 0.000 1.382 235 M HN 0.186 nan 8.290 nan 0.000 0.413 236 D N 0.077 120.507 120.400 0.050 0.000 2.162 236 D HA -0.101 4.538 4.640 -0.003 0.000 0.203 236 D C 1.778 178.094 176.300 0.028 0.000 0.967 236 D CA 1.114 55.144 54.000 0.050 0.000 0.840 236 D CB 0.057 40.898 40.800 0.069 0.000 0.972 236 D HN 0.301 nan 8.370 nan 0.000 0.482 237 K N -0.256 120.157 120.400 0.021 0.000 2.103 237 K HA -0.114 4.204 4.320 -0.003 0.000 0.207 237 K C 1.698 178.305 176.600 0.010 0.000 1.048 237 K CA 1.164 57.459 56.287 0.012 0.000 0.930 237 K CB 0.119 32.625 32.500 0.010 0.000 0.716 237 K HN 0.234 nan 8.250 nan 0.000 0.444 238 R N -0.685 119.823 120.500 0.013 0.000 2.509 238 R HA 0.144 4.482 4.340 -0.003 0.000 0.297 238 R C -0.270 176.036 176.300 0.010 0.000 0.951 238 R CA -0.200 55.906 56.100 0.010 0.000 1.103 238 R CB 0.474 30.781 30.300 0.011 0.000 1.283 238 R HN -0.187 nan 8.270 nan 0.000 0.534 239 K N 1.752 122.159 120.400 0.013 0.000 3.035 239 K HA -0.165 4.154 4.320 -0.003 0.000 0.262 239 K C -0.747 175.860 176.600 0.012 0.000 1.024 239 K CA 1.247 57.541 56.287 0.011 0.000 0.748 239 K CB -1.500 31.000 32.500 0.000 0.000 1.247 239 K HN 0.450 nan 8.250 nan 0.000 0.482 240 D N -0.425 119.985 120.400 0.017 0.000 2.400 240 D HA 0.285 4.924 4.640 -0.003 0.000 0.272 240 D C -1.800 174.512 176.300 0.021 0.000 1.220 240 D CA -2.240 51.771 54.000 0.017 0.000 0.897 240 D CB 1.201 42.010 40.800 0.015 0.000 1.134 240 D HN -0.146 nan 8.370 nan 0.000 0.507 241 P HA -0.134 nan 4.420 nan 0.000 0.217 241 P C 1.270 178.585 177.300 0.024 0.000 1.148 241 P CA 0.914 64.029 63.100 0.025 0.000 0.834 241 P CB 0.401 32.118 31.700 0.028 0.000 0.783 242 S N -0.631 115.084 115.700 0.025 0.000 2.419 242 S HA -0.108 4.361 4.470 -0.003 0.000 0.233 242 S C 1.741 176.356 174.600 0.026 0.000 1.016 242 S CA 1.575 59.791 58.200 0.027 0.000 0.974 242 S CB -0.844 62.371 63.200 0.024 0.000 0.786 242 S HN 0.333 nan 8.310 nan 0.000 0.492 243 S N 0.384 116.097 115.700 0.022 0.000 2.671 243 S HA 0.200 4.668 4.470 -0.003 0.000 0.220 243 S C 0.225 174.838 174.600 0.021 0.000 0.951 243 S CA -0.379 57.834 58.200 0.022 0.000 0.932 243 S CB -0.102 63.110 63.200 0.020 0.000 0.777 243 S HN 0.109 nan 8.310 nan 0.000 0.508 244 V N 2.938 122.863 119.914 0.018 0.000 2.318 244 V HA 0.322 4.441 4.120 -0.003 0.000 0.271 244 V C -0.320 175.775 176.094 0.002 0.000 1.030 244 V CA -0.652 61.653 62.300 0.009 0.000 0.844 244 V CB 1.116 32.939 31.823 -0.000 0.000 1.015 244 V HN 0.342 nan 8.190 nan 0.000 0.460 245 D N 4.722 125.129 120.400 0.011 0.000 2.479 245 D HA 0.173 4.811 4.640 -0.003 0.000 0.218 245 D C 1.158 177.457 176.300 -0.001 0.000 1.131 245 D CA -0.208 53.802 54.000 0.017 0.000 0.916 245 D CB 1.112 41.935 40.800 0.038 0.000 1.022 245 D HN 0.550 nan 8.370 nan 0.000 0.515 246 I N 3.497 124.026 120.570 -0.069 0.000 2.151 246 I HA -0.312 3.856 4.170 -0.003 0.000 0.243 246 I C 1.800 177.913 176.117 -0.006 0.000 1.080 246 I CA 1.321 62.553 61.300 -0.114 0.000 1.339 246 I CB 0.253 38.019 38.000 -0.389 0.000 1.039 246 I HN 0.224 nan 8.210 nan 0.000 0.409 247 K N 0.519 120.956 120.400 0.062 0.000 2.097 247 K HA -0.259 4.059 4.320 -0.003 0.000 0.206 247 K C 2.201 178.863 176.600 0.104 0.000 1.049 247 K CA 1.742 58.111 56.287 0.137 0.000 0.933 247 K CB -0.184 32.423 32.500 0.179 0.000 0.717 247 K HN 0.360 nan 8.250 nan 0.000 0.442 248 K N 0.971 121.419 120.400 0.079 0.000 2.155 248 K HA -0.076 4.242 4.320 -0.003 0.000 0.203 248 K C 1.815 178.464 176.600 0.081 0.000 1.052 248 K CA 0.690 57.021 56.287 0.074 0.000 0.948 248 K CB 0.248 32.784 32.500 0.060 0.000 0.728 248 K HN -0.092 nan 8.250 nan 0.000 0.448 249 V N 1.482 121.439 119.914 0.072 0.000 2.379 249 V HA -0.204 3.915 4.120 -0.003 0.000 0.245 249 V C 2.174 178.333 176.094 0.107 0.000 1.044 249 V CA 1.263 63.613 62.300 0.083 0.000 1.036 249 V CB -0.353 31.501 31.823 0.053 0.000 0.664 249 V HN 0.357 nan 8.190 nan 0.000 0.453 250 L N -0.240 121.044 121.223 0.102 0.000 2.083 250 L HA -0.113 4.225 4.340 -0.003 0.000 0.209 250 L C 2.119 179.074 176.870 0.140 0.000 1.083 250 L CA 1.845 56.759 54.840 0.124 0.000 0.752 250 L CB -0.537 41.606 42.059 0.140 0.000 0.899 250 L HN 0.202 nan 8.230 nan 0.000 0.433 251 L N -0.687 120.611 121.223 0.125 0.000 2.141 251 L HA -0.149 4.189 4.340 -0.003 0.000 0.209 251 L C 2.519 179.471 176.870 0.136 0.000 1.094 251 L CA 1.159 56.067 54.840 0.114 0.000 0.763 251 L CB -0.453 41.656 42.059 0.084 0.000 0.908 251 L HN 0.322 nan 8.230 nan 0.000 0.437 252 E N 0.395 120.689 120.200 0.157 0.000 2.150 252 E HA -0.194 4.154 4.350 -0.003 0.000 0.193 252 E C 2.188 178.997 176.600 0.348 0.000 0.985 252 E CA 1.386 57.915 56.400 0.214 0.000 0.814 252 E CB -0.034 29.791 29.700 0.209 0.000 0.752 252 E HN 0.355 nan 8.360 nan 0.000 0.466 253 M N -0.533 119.253 119.600 0.309 0.000 2.200 253 M HA 0.011 4.489 4.480 -0.003 0.000 0.265 253 M C 2.081 178.614 176.300 0.388 0.000 1.066 253 M CA 1.042 56.573 55.300 0.385 0.000 1.127 253 M CB -0.115 32.616 32.600 0.219 0.000 1.379 253 M HN -0.036 nan 8.290 nan 0.000 0.420 254 R N 0.655 121.315 120.500 0.267 0.000 2.357 254 R HA -0.071 4.267 4.340 -0.003 0.000 0.202 254 R C 1.646 178.151 176.300 0.341 0.000 1.047 254 R CA 0.711 56.969 56.100 0.264 0.000 1.034 254 R CB -0.139 30.272 30.300 0.184 0.000 0.875 254 R HN 0.430 nan 8.270 nan 0.000 0.473 255 K N -0.662 119.879 120.400 0.235 0.000 2.296 255 K HA -0.022 4.297 4.320 -0.003 0.000 0.200 255 K C 0.993 177.683 176.600 0.150 0.000 1.048 255 K CA 0.923 57.290 56.287 0.134 0.000 0.966 255 K CB 0.208 32.560 32.500 -0.245 0.000 0.754 255 K HN 0.113 nan 8.250 nan 0.000 0.466 256 F N 0.208 120.443 119.950 0.476 0.000 2.714 256 F HA 0.220 4.745 4.527 -0.003 0.000 0.294 256 F C 0.714 176.678 175.800 0.274 0.000 1.120 256 F CA -0.181 58.037 58.000 0.363 0.000 1.398 256 F CB 0.539 39.660 39.000 0.201 0.000 1.120 256 F HN -0.212 nan 8.300 nan 0.000 0.589 257 R N 0.870 121.584 120.500 0.357 0.000 2.579 257 R HA 0.374 4.713 4.340 -0.003 0.000 0.260 257 R C -0.916 175.349 176.300 -0.058 0.000 1.103 257 R CA -0.733 55.321 56.100 -0.077 0.000 0.942 257 R CB 1.349 31.639 30.300 -0.017 0.000 1.251 257 R HN 0.106 nan 8.270 nan 0.000 0.450 258 M N 1.929 121.320 119.600 -0.348 0.000 2.248 258 M HA 0.369 4.847 4.480 -0.003 0.000 0.337 258 M C 0.938 177.234 176.300 -0.007 0.000 1.121 258 M CA 1.125 56.374 55.300 -0.084 0.000 1.155 258 M CB 0.725 33.240 32.600 -0.142 0.000 1.514 258 M HN 0.791 nan 8.290 nan 0.000 0.452 259 G N 2.730 111.564 108.800 0.056 0.000 2.283 259 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.280 259 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.280 259 G C -0.120 174.825 174.900 0.075 0.000 1.029 259 G CA 0.127 45.268 45.100 0.069 0.000 0.840 259 G HN 0.790 nan 8.290 nan 0.000 0.505 260 L N 0.350 121.622 121.223 0.082 0.000 2.499 260 L HA 0.300 4.638 4.340 -0.003 0.000 0.273 260 L C 1.134 178.075 176.870 0.119 0.000 1.195 260 L CA -0.313 54.570 54.840 0.071 0.000 0.882 260 L CB 0.230 42.339 42.059 0.083 0.000 1.133 260 L HN 0.288 nan 8.230 nan 0.000 0.483 261 I N 2.975 123.591 120.570 0.075 0.000 7.690 261 I HA -0.211 3.957 4.170 -0.003 0.000 0.126 261 I C 0.692 176.914 176.117 0.175 0.000 1.844 261 I CA 0.222 61.584 61.300 0.103 0.000 2.037 261 I CB -0.504 37.610 38.000 0.190 0.000 3.696 261 I HN 0.887 nan 8.210 nan 0.000 0.169 262 Q N 2.595 122.432 119.800 0.062 0.000 2.376 262 Q HA 0.108 4.447 4.340 -0.003 0.000 0.206 262 Q C 1.066 177.178 176.000 0.188 0.000 0.921 262 Q CA 1.444 57.353 55.803 0.178 0.000 0.911 262 Q CB 0.878 29.633 28.738 0.028 0.000 1.032 262 Q HN 0.886 nan 8.270 nan 0.000 0.510 263 T N -4.834 109.634 114.554 -0.143 0.000 2.906 263 T HA 0.642 4.990 4.350 -0.003 0.000 0.295 263 T C 0.718 174.919 174.700 -0.833 0.000 1.075 263 T CA -0.192 61.699 62.100 -0.348 0.000 1.005 263 T CB 1.780 70.624 68.868 -0.040 0.000 1.136 263 T HN -0.071 nan 8.240 nan 0.000 0.498 264 A N 0.616 122.986 122.820 -0.751 0.000 2.070 264 A HA 0.009 4.328 4.320 -0.003 0.000 0.220 264 A C 1.826 179.236 177.584 -0.289 0.000 1.159 264 A CA 1.897 53.656 52.037 -0.464 0.000 0.656 264 A CB -1.056 17.939 19.000 -0.008 0.000 0.800 264 A HN 0.936 nan 8.150 nan 0.000 0.453 265 D N -0.808 119.442 120.400 -0.249 0.000 2.194 265 D HA -0.081 4.558 4.640 -0.003 0.000 0.204 265 D C 2.172 178.368 176.300 -0.173 0.000 0.964 265 D CA 1.062 54.924 54.000 -0.231 0.000 0.846 265 D CB -0.105 40.608 40.800 -0.143 0.000 0.962 265 D HN 0.563 nan 8.370 nan 0.000 0.490 266 Q N -0.407 119.315 119.800 -0.131 0.000 2.119 266 Q HA -0.117 4.221 4.340 -0.003 0.000 0.201 266 Q C 2.075 178.082 176.000 0.012 0.000 0.972 266 Q CA 0.683 56.473 55.803 -0.022 0.000 0.847 266 Q CB -0.078 28.656 28.738 -0.007 0.000 0.903 266 Q HN 0.278 nan 8.270 nan 0.000 0.433 267 L N 1.209 122.399 121.223 -0.056 0.000 2.017 267 L HA -0.205 4.133 4.340 -0.003 0.000 0.208 267 L C 2.423 179.323 176.870 0.051 0.000 1.073 267 L CA 1.869 56.770 54.840 0.102 0.000 0.745 267 L CB -0.468 41.722 42.059 0.218 0.000 0.894 267 L HN 0.051 nan 8.230 nan 0.000 0.432 268 R N -1.584 118.666 120.500 -0.417 0.000 2.105 268 R HA -0.255 4.083 4.340 -0.003 0.000 0.239 268 R C 2.347 178.538 176.300 -0.181 0.000 1.135 268 R CA 2.008 57.585 56.100 -0.871 0.000 0.967 268 R CB -0.592 28.873 30.300 -1.393 0.000 0.861 268 R HN 0.440 nan 8.270 nan 0.000 0.442 269 F N 1.037 120.842 119.950 -0.241 0.000 2.146 269 F HA -0.131 4.394 4.527 -0.003 0.000 0.298 269 F C 2.221 177.907 175.800 -0.189 0.000 1.096 269 F CA 1.763 59.631 58.000 -0.220 0.000 1.275 269 F CB -0.274 38.557 39.000 -0.282 0.000 1.008 269 F HN -0.022 nan 8.300 nan 0.000 0.480 270 S N -0.333 115.345 115.700 -0.038 0.000 2.374 270 S HA -0.263 4.205 4.470 -0.003 0.000 0.227 270 S C 1.783 176.299 174.600 -0.141 0.000 1.037 270 S CA 1.733 59.866 58.200 -0.111 0.000 1.024 270 S CB -0.841 62.376 63.200 0.028 0.000 0.861 270 S HN 0.466 nan 8.310 nan 0.000 0.456 271 Y N 1.735 121.968 120.300 -0.110 0.000 2.097 271 Y HA -0.102 4.446 4.550 -0.002 0.000 0.282 271 Y C 2.263 177.968 175.900 -0.326 0.000 1.152 271 Y CA 1.018 59.080 58.100 -0.063 0.000 1.136 271 Y CB -0.690 37.930 38.460 0.266 0.000 0.975 271 Y HN 0.143 nan 8.280 nan 0.000 0.498 272 L N -0.917 120.115 121.223 -0.318 0.000 1.990 272 L HA -0.346 3.993 4.340 -0.003 0.000 0.213 272 L C 2.701 179.252 176.870 -0.532 0.000 1.072 272 L CA 1.391 55.902 54.840 -0.549 0.000 0.755 272 L CB -1.080 40.624 42.059 -0.591 0.000 0.889 272 L HN 0.276 nan 8.230 nan 0.000 0.432 273 A N -0.313 122.071 122.820 -0.726 0.000 1.873 273 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 273 A C 2.316 179.720 177.584 -0.301 0.000 1.193 273 A CA 2.228 53.910 52.037 -0.592 0.000 0.629 273 A CB -1.011 17.557 19.000 -0.720 0.000 0.826 273 A HN 0.215 nan 8.150 nan 0.000 0.447 274 V N 0.284 120.054 119.914 -0.239 0.000 2.233 274 V HA -0.311 3.807 4.120 -0.003 0.000 0.247 274 V C 2.456 178.498 176.094 -0.088 0.000 1.050 274 V CA 2.198 64.424 62.300 -0.123 0.000 1.010 274 V CB -0.796 30.946 31.823 -0.135 0.000 0.637 274 V HN 0.590 nan 8.190 nan 0.000 0.444 275 I N 0.060 120.553 120.570 -0.129 0.000 2.151 275 I HA -0.307 3.861 4.170 -0.003 0.000 0.243 275 I C 2.640 178.726 176.117 -0.052 0.000 1.080 275 I CA 2.135 63.379 61.300 -0.094 0.000 1.339 275 I CB -0.382 37.517 38.000 -0.168 0.000 1.039 275 I HN 0.394 nan 8.210 nan 0.000 0.409 276 E N 1.372 121.516 120.200 -0.094 0.000 2.072 276 E HA -0.135 4.214 4.350 -0.003 0.000 0.191 276 E C 2.167 178.863 176.600 0.160 0.000 0.985 276 E CA 1.587 57.990 56.400 0.005 0.000 0.801 276 E CB -0.581 29.058 29.700 -0.102 0.000 0.750 276 E HN 0.381 nan 8.360 nan 0.000 0.452 277 G N 0.346 109.183 108.800 0.062 0.000 2.450 277 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.220 277 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.220 277 G C 1.698 176.797 174.900 0.331 0.000 1.130 277 G CA 1.083 46.317 45.100 0.223 0.000 0.760 277 G HN 0.453 nan 8.290 nan 0.000 0.557 278 A N 1.004 123.937 122.820 0.188 0.000 1.948 278 A HA -0.112 4.206 4.320 -0.003 0.000 0.220 278 A C 2.277 179.962 177.584 0.169 0.000 1.177 278 A CA 2.101 54.233 52.037 0.157 0.000 0.636 278 A CB -0.422 18.626 19.000 0.080 0.000 0.815 278 A HN 0.413 nan 8.150 nan 0.000 0.449 279 K N -1.684 118.824 120.400 0.180 0.000 2.089 279 K HA -0.215 4.103 4.320 -0.003 0.000 0.210 279 K C 1.784 178.444 176.600 0.101 0.000 1.048 279 K CA 1.895 58.256 56.287 0.122 0.000 0.926 279 K CB -0.392 32.185 32.500 0.128 0.000 0.714 279 K HN 0.595 nan 8.250 nan 0.000 0.448 280 F N 1.576 121.560 119.950 0.056 0.000 2.128 280 F HA -0.138 4.388 4.527 -0.003 0.000 0.295 280 F C 1.859 177.705 175.800 0.077 0.000 1.100 280 F CA 0.990 58.985 58.000 -0.009 0.000 1.260 280 F CB -0.021 38.959 39.000 -0.034 0.000 1.009 280 F HN -0.138 nan 8.300 nan 0.000 0.476 281 I N 0.574 121.308 120.570 0.273 0.000 2.335 281 I HA -0.267 3.901 4.170 -0.003 0.000 0.251 281 I C 1.788 177.880 176.117 -0.041 0.000 1.129 281 I CA 1.233 62.617 61.300 0.140 0.000 1.402 281 I CB -1.213 36.921 38.000 0.223 0.000 1.069 281 I HN 0.282 nan 8.210 nan 0.000 0.424 282 M N -0.216 119.363 119.600 -0.035 0.000 2.568 282 M HA 0.210 4.688 4.480 -0.003 0.000 0.226 282 M C 1.482 177.720 176.300 -0.104 0.000 1.148 282 M CA 0.420 55.688 55.300 -0.053 0.000 1.007 282 M CB -0.805 31.787 32.600 -0.014 0.000 1.651 282 M HN 0.431 nan 8.290 nan 0.000 0.488 283 G N 0.017 108.700 108.800 -0.195 0.000 2.255 283 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.196 283 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.196 283 G C 0.026 174.801 174.900 -0.209 0.000 0.998 283 G CA -0.134 44.847 45.100 -0.198 0.000 0.656 283 G HN 0.422 nan 8.290 nan 0.000 0.490 284 D N 1.452 121.730 120.400 -0.204 0.000 2.494 284 D HA 0.603 5.241 4.640 -0.003 0.000 0.217 284 D C 1.433 177.601 176.300 -0.221 0.000 1.153 284 D CA 0.235 54.134 54.000 -0.170 0.000 0.954 284 D CB 0.510 41.241 40.800 -0.114 0.000 1.034 284 D HN 0.042 nan 8.370 nan 0.000 0.518 285 S N 0.770 116.337 115.700 -0.223 0.000 2.489 285 S HA -0.121 4.347 4.470 -0.003 0.000 0.228 285 S C 1.914 176.474 174.600 -0.066 0.000 0.995 285 S CA 0.714 58.830 58.200 -0.139 0.000 0.934 285 S CB 0.063 63.197 63.200 -0.109 0.000 0.771 285 S HN 0.605 nan 8.310 nan 0.000 0.522 286 S N 1.507 117.133 115.700 -0.123 0.000 2.561 286 S HA -0.028 4.440 4.470 -0.003 0.000 0.225 286 S C 1.859 176.308 174.600 -0.251 0.000 0.977 286 S CA 0.650 58.765 58.200 -0.141 0.000 0.926 286 S CB -0.595 62.540 63.200 -0.108 0.000 0.769 286 S HN 0.438 nan 8.310 nan 0.000 0.533 287 V N -0.448 119.248 119.914 -0.364 0.000 2.667 287 V HA -0.092 4.026 4.120 -0.003 0.000 0.252 287 V C 2.621 177.968 176.094 -1.245 0.000 1.065 287 V CA 1.678 63.575 62.300 -0.673 0.000 1.083 287 V CB -1.426 29.998 31.823 -0.665 0.000 0.692 287 V HN 0.581 nan 8.190 nan 0.000 0.468 288 Q N 0.353 119.542 119.800 -1.019 0.000 2.170 288 Q HA -0.236 4.102 4.340 -0.003 0.000 0.203 288 Q C 1.940 177.704 176.000 -0.392 0.000 0.976 288 Q CA 2.133 57.381 55.803 -0.925 0.000 0.858 288 Q CB -0.150 28.284 28.738 -0.507 0.000 0.907 288 Q HN 0.724 nan 8.270 nan 0.000 0.433 289 D N 0.099 120.331 120.400 -0.279 0.000 2.149 289 D HA -0.136 4.502 4.640 -0.003 0.000 0.201 289 D C 1.893 178.130 176.300 -0.106 0.000 0.972 289 D CA 0.985 54.911 54.000 -0.123 0.000 0.835 289 D CB -0.043 40.704 40.800 -0.088 0.000 0.966 289 D HN 0.450 nan 8.370 nan 0.000 0.476 290 Q N -0.146 119.536 119.800 -0.196 0.000 2.124 290 Q HA -0.156 4.182 4.340 -0.003 0.000 0.202 290 Q C 2.207 178.219 176.000 0.021 0.000 0.977 290 Q CA 0.952 56.688 55.803 -0.112 0.000 0.850 290 Q CB -0.079 28.564 28.738 -0.159 0.000 0.901 290 Q HN 0.399 nan 8.270 nan 0.000 0.429 291 W N 1.501 122.757 121.300 -0.075 0.000 2.355 291 W HA -0.104 4.554 4.660 -0.003 0.000 0.309 291 W C 2.149 178.638 176.519 -0.051 0.000 1.206 291 W CA 0.654 57.953 57.345 -0.077 0.000 1.284 291 W CB -0.977 28.417 29.460 -0.110 0.000 1.145 291 W HN 0.177 nan 8.180 nan 0.000 0.502 292 K N 0.446 120.973 120.400 0.211 0.000 2.044 292 K HA -0.232 4.086 4.320 -0.003 0.000 0.210 292 K C 1.844 178.491 176.600 0.078 0.000 1.049 292 K CA 1.966 58.347 56.287 0.156 0.000 0.927 292 K CB -0.060 32.509 32.500 0.115 0.000 0.713 292 K HN -0.092 nan 8.250 nan 0.000 0.443 293 E N 0.839 121.053 120.200 0.024 0.000 2.017 293 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 293 E C 2.179 178.644 176.600 -0.226 0.000 0.997 293 E CA 1.115 57.491 56.400 -0.040 0.000 0.804 293 E CB -0.392 29.296 29.700 -0.019 0.000 0.757 293 E HN 0.367 nan 8.360 nan 0.000 0.448 294 L N 1.704 122.819 121.223 -0.181 0.000 2.187 294 L HA -0.202 4.136 4.340 -0.003 0.000 0.213 294 L C 2.629 179.200 176.870 -0.498 0.000 1.100 294 L CA 1.469 56.123 54.840 -0.310 0.000 0.765 294 L CB -0.593 41.430 42.059 -0.061 0.000 0.904 294 L HN 0.148 nan 8.230 nan 0.000 0.437 295 S N -2.042 113.505 115.700 -0.256 0.000 2.406 295 S HA -0.203 4.266 4.470 -0.003 0.000 0.228 295 S C 0.835 175.387 174.600 -0.079 0.000 1.020 295 S CA 0.546 58.644 58.200 -0.171 0.000 0.965 295 S CB -0.269 62.994 63.200 0.104 0.000 0.798 295 S HN 0.539 nan 8.310 nan 0.000 0.488 296 H N 1.476 120.609 119.070 0.105 0.000 2.880 296 H HA -0.110 4.444 4.556 -0.003 0.000 0.304 296 H C 0.859 176.289 175.328 0.169 0.000 1.259 296 H CA 1.108 57.217 56.048 0.100 0.000 1.153 296 H CB -2.464 27.326 29.762 0.046 0.000 1.395 296 H HN 0.953 nan 8.280 nan 0.000 0.420 297 E N 0.168 120.563 120.200 0.325 0.000 2.401 297 E HA -0.089 4.259 4.350 -0.003 0.000 0.199 297 E C -0.128 176.533 176.600 0.101 0.000 1.023 297 E CA 0.652 57.215 56.400 0.273 0.000 0.859 297 E CB 0.186 30.038 29.700 0.253 0.000 0.780 297 E HN 0.357 nan 8.360 nan 0.000 0.523 298 D N 1.438 121.907 120.400 0.115 0.000 2.343 298 D HA 0.060 4.699 4.640 -0.003 0.000 0.255 298 D C 1.101 177.430 176.300 0.047 0.000 1.187 298 D CA -0.030 54.007 54.000 0.062 0.000 0.875 298 D CB 1.849 42.692 40.800 0.072 0.000 1.136 298 D HN 0.128 nan 8.370 nan 0.000 0.469 299 L N 1.656 122.885 121.223 0.012 0.000 1.988 299 L HA -0.071 4.267 4.340 -0.003 0.000 0.207 299 L C 1.433 178.307 176.870 0.008 0.000 1.071 299 L CA 1.700 56.542 54.840 0.004 0.000 0.744 299 L CB -0.220 41.830 42.059 -0.016 0.000 0.893 299 L HN 0.658 nan 8.230 nan 0.000 0.433 300 E N 0.000 120.204 120.200 0.007 0.000 2.725 300 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 300 E CA 0.000 nan 56.400 nan 0.000 0.976 300 E CB 0.000 nan 29.700 nan 0.000 0.812 300 E HN 0.000 nan 8.360 nan 0.000 0.440