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 1c87_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 LTLISEDIKT DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE DMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED 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 0.000 176.673 176.600 0.122 0.000 1.382 2 E CA 0.000 56.447 56.400 0.078 0.000 0.976 2 E CB 0.000 29.743 29.700 0.071 0.000 0.812 3 M N 0.884 120.566 119.600 0.136 0.000 2.192 3 M HA -0.138 4.342 4.480 0.001 0.000 0.259 3 M C 1.470 177.975 176.300 0.341 0.000 1.071 3 M CA 2.144 57.588 55.300 0.239 0.000 1.082 3 M CB -0.226 32.445 32.600 0.118 0.000 1.373 3 M HN 0.579 nan 8.290 nan 0.000 0.408 4 E N 1.198 121.523 120.200 0.208 0.000 2.072 4 E HA -0.157 4.193 4.350 0.001 0.000 0.191 4 E C 1.923 178.656 176.600 0.221 0.000 0.985 4 E CA 1.349 57.864 56.400 0.193 0.000 0.801 4 E CB 0.117 29.871 29.700 0.091 0.000 0.750 4 E HN 0.630 nan 8.360 nan 0.000 0.452 5 K N 0.396 120.892 120.400 0.160 0.000 2.057 5 K HA -0.179 4.141 4.320 0.001 0.000 0.206 5 K C 2.205 178.880 176.600 0.125 0.000 1.050 5 K CA 1.317 57.680 56.287 0.127 0.000 0.935 5 K CB -0.137 32.413 32.500 0.083 0.000 0.715 5 K HN 0.158 nan 8.250 nan 0.000 0.439 6 E N 0.824 121.114 120.200 0.150 0.000 2.065 6 E HA -0.269 4.082 4.350 0.001 0.000 0.201 6 E C 1.845 178.480 176.600 0.058 0.000 1.016 6 E CA 1.444 57.911 56.400 0.112 0.000 0.818 6 E CB -0.210 29.614 29.700 0.207 0.000 0.749 6 E HN 0.257 nan 8.360 nan 0.000 0.453 7 F N 1.534 121.529 119.950 0.075 0.000 2.120 7 F HA -0.214 4.313 4.527 0.001 0.000 0.300 7 F C 2.078 177.914 175.800 0.060 0.000 1.095 7 F CA 2.143 60.196 58.000 0.089 0.000 1.249 7 F CB 0.013 39.142 39.000 0.216 0.000 0.995 7 F HN 0.094 nan 8.300 nan 0.000 0.480 8 E N -0.686 119.635 120.200 0.202 0.000 2.112 8 E HA -0.234 4.117 4.350 0.001 0.000 0.190 8 E C 2.156 178.737 176.600 -0.032 0.000 0.979 8 E CA 0.821 57.289 56.400 0.114 0.000 0.814 8 E CB -0.338 29.469 29.700 0.179 0.000 0.762 8 E HN 0.563 nan 8.360 nan 0.000 0.460 9 Q N 0.993 120.760 119.800 -0.055 0.000 2.077 9 Q HA -0.217 4.124 4.340 0.001 0.000 0.206 9 Q C 2.174 178.035 176.000 -0.231 0.000 0.989 9 Q CA 1.526 57.261 55.803 -0.114 0.000 0.853 9 Q CB -0.085 28.596 28.738 -0.095 0.000 0.907 9 Q HN 0.277 nan 8.270 nan 0.000 0.418 10 I N 0.501 120.832 120.570 -0.399 0.000 2.202 10 I HA -0.244 3.926 4.170 0.001 0.000 0.242 10 I C 1.933 177.685 176.117 -0.608 0.000 1.091 10 I CA 1.227 62.092 61.300 -0.725 0.000 1.368 10 I CB -0.317 36.799 38.000 -1.473 0.000 1.058 10 I HN 0.189 nan 8.210 nan 0.000 0.410 11 D N 1.069 121.231 120.400 -0.396 0.000 2.092 11 D HA -0.234 4.407 4.640 0.001 0.000 0.193 11 D C 2.085 178.332 176.300 -0.088 0.000 0.994 11 D CA 1.626 55.552 54.000 -0.123 0.000 0.828 11 D CB -0.099 40.625 40.800 -0.127 0.000 0.963 11 D HN 0.297 nan 8.370 nan 0.000 0.450 12 K N 0.356 120.701 120.400 -0.091 0.000 2.026 12 K HA -0.114 4.206 4.320 0.001 0.000 0.208 12 K C 1.880 178.439 176.600 -0.068 0.000 1.048 12 K CA 2.155 58.409 56.287 -0.054 0.000 0.929 12 K CB -0.576 31.903 32.500 -0.036 0.000 0.713 12 K HN 0.105 nan 8.250 nan 0.000 0.439 13 S N -0.230 115.405 115.700 -0.109 0.000 2.515 13 S HA 0.058 4.529 4.470 0.001 0.000 0.231 13 S C 1.303 175.842 174.600 -0.102 0.000 0.987 13 S CA 0.281 58.418 58.200 -0.104 0.000 0.936 13 S CB -0.992 62.126 63.200 -0.137 0.000 0.766 13 S HN 0.745 nan 8.310 nan 0.000 0.528 14 G N 1.711 110.441 108.800 -0.116 0.000 2.386 14 G HA2 -0.231 3.729 3.960 0.001 0.000 0.295 14 G HA3 -0.231 3.729 3.960 0.001 0.000 0.295 14 G C 0.230 175.065 174.900 -0.109 0.000 0.979 14 G CA 0.433 45.485 45.100 -0.079 0.000 1.193 14 G HN 1.414 nan 8.290 nan 0.000 0.508 15 S N -1.888 113.655 115.700 -0.262 0.000 2.581 15 S HA 0.266 4.737 4.470 0.001 0.000 0.245 15 S C 1.227 175.672 174.600 -0.259 0.000 1.115 15 S CA 0.068 58.140 58.200 -0.213 0.000 1.093 15 S CB -0.135 62.944 63.200 -0.201 0.000 0.853 15 S HN 0.532 nan 8.310 nan 0.000 0.479 16 W N 1.830 123.076 121.300 -0.090 0.000 2.321 16 W HA -0.131 4.530 4.660 0.001 0.000 0.306 16 W C 2.656 179.190 176.519 0.026 0.000 1.217 16 W CA 1.309 58.611 57.345 -0.071 0.000 1.257 16 W CB -0.371 29.023 29.460 -0.110 0.000 1.145 16 W HN 0.573 nan 8.180 nan 0.000 0.509 17 A N 0.255 123.207 122.820 0.220 0.000 1.902 17 A HA -0.109 4.212 4.320 0.001 0.000 0.217 17 A C 2.042 179.732 177.584 0.176 0.000 1.181 17 A CA 2.464 54.625 52.037 0.205 0.000 0.623 17 A CB -1.296 17.784 19.000 0.133 0.000 0.818 17 A HN 0.219 nan 8.150 nan 0.000 0.443 18 A N -0.216 122.654 122.820 0.084 0.000 1.897 18 A HA 0.028 4.348 4.320 0.001 0.000 0.215 18 A C 1.981 179.593 177.584 0.046 0.000 1.181 18 A CA 1.400 53.466 52.037 0.049 0.000 0.620 18 A CB -0.454 18.543 19.000 -0.005 0.000 0.821 18 A HN 0.385 nan 8.150 nan 0.000 0.443 19 I N -1.195 119.387 120.570 0.018 0.000 2.118 19 I HA -0.261 3.909 4.170 0.001 0.000 0.241 19 I C 2.393 178.601 176.117 0.151 0.000 1.070 19 I CA 1.731 63.051 61.300 0.032 0.000 1.327 19 I CB -1.669 36.287 38.000 -0.073 0.000 1.034 19 I HN 0.552 nan 8.210 nan 0.000 0.405 20 Y N 1.886 122.253 120.300 0.112 0.000 2.145 20 Y HA -0.277 4.273 4.550 0.001 0.000 0.286 20 Y C 2.777 178.731 175.900 0.089 0.000 1.145 20 Y CA 1.828 60.005 58.100 0.129 0.000 1.148 20 Y CB -0.567 37.986 38.460 0.155 0.000 0.981 20 Y HN 0.261 nan 8.280 nan 0.000 0.507 21 Q N -0.140 119.675 119.800 0.025 0.000 2.156 21 Q HA -0.274 4.066 4.340 0.001 0.000 0.211 21 Q C 1.800 177.794 176.000 -0.011 0.000 0.995 21 Q CA 1.959 57.756 55.803 -0.010 0.000 0.877 21 Q CB -0.248 28.546 28.738 0.092 0.000 0.920 21 Q HN 0.537 nan 8.270 nan 0.000 0.416 22 D N 0.134 120.542 120.400 0.014 0.000 2.117 22 D HA -0.088 4.553 4.640 0.001 0.000 0.198 22 D C 1.881 178.174 176.300 -0.011 0.000 0.982 22 D CA 0.820 54.840 54.000 0.033 0.000 0.828 22 D CB -0.148 40.670 40.800 0.030 0.000 0.967 22 D HN 0.243 nan 8.370 nan 0.000 0.464 23 I N 0.831 121.372 120.570 -0.048 0.000 2.163 23 I HA -0.275 3.896 4.170 0.001 0.000 0.243 23 I C 2.525 178.542 176.117 -0.167 0.000 1.085 23 I CA 1.161 62.422 61.300 -0.065 0.000 1.347 23 I CB -0.087 37.906 38.000 -0.011 0.000 1.044 23 I HN -0.104 nan 8.210 nan 0.000 0.408 24 R N -0.627 119.672 120.500 -0.336 0.000 2.120 24 R HA -0.162 4.179 4.340 0.001 0.000 0.234 24 R C 2.342 178.344 176.300 -0.496 0.000 1.123 24 R CA 1.046 56.893 56.100 -0.422 0.000 0.975 24 R CB -0.335 29.642 30.300 -0.540 0.000 0.866 24 R HN 0.455 nan 8.270 nan 0.000 0.446 25 H N 0.210 119.224 119.070 -0.094 0.000 2.428 25 H HA -0.021 4.536 4.556 0.001 0.000 0.296 25 H C 1.507 176.803 175.328 -0.053 0.000 1.062 25 H CA 1.146 57.156 56.048 -0.063 0.000 1.350 25 H CB 0.349 30.079 29.762 -0.053 0.000 1.403 25 H HN 0.335 nan 8.280 nan 0.000 0.533 26 E N 0.528 120.731 120.200 0.004 0.000 2.285 26 E HA 0.112 4.462 4.350 0.001 0.000 0.194 26 E C 0.968 177.544 176.600 -0.040 0.000 0.997 26 E CA 0.062 56.458 56.400 -0.007 0.000 0.845 26 E CB 0.292 29.995 29.700 0.005 0.000 0.782 26 E HN 0.257 nan 8.360 nan 0.000 0.491 27 A N 1.386 124.170 122.820 -0.060 0.000 2.507 27 A HA 0.091 4.412 4.320 0.001 0.000 0.235 27 A C 0.411 177.948 177.584 -0.079 0.000 1.070 27 A CA -0.141 51.874 52.037 -0.036 0.000 0.768 27 A CB 0.332 19.324 19.000 -0.013 0.000 1.011 27 A HN 0.064 nan 8.150 nan 0.000 0.502 28 S N 0.358 116.002 115.700 -0.093 0.000 2.579 28 S HA 0.327 4.798 4.470 0.001 0.000 0.275 28 S C -0.235 174.167 174.600 -0.330 0.000 1.345 28 S CA 0.002 58.004 58.200 -0.330 0.000 1.031 28 S CB 0.583 63.551 63.200 -0.387 0.000 0.892 28 S HN 0.722 nan 8.310 nan 0.000 0.529 29 D N 0.441 120.464 120.400 -0.628 0.000 2.575 29 D HA 0.543 5.183 4.640 0.001 0.000 0.250 29 D C -1.523 174.363 176.300 -0.689 0.000 1.279 29 D CA -0.340 53.409 54.000 -0.419 0.000 0.925 29 D CB 0.395 41.077 40.800 -0.196 0.000 1.261 29 D HN 0.204 nan 8.370 nan 0.000 0.567 30 F N 2.638 122.300 119.950 -0.480 0.000 2.611 30 F HA 0.586 5.113 4.527 0.001 0.000 0.324 30 F C -1.721 174.014 175.800 -0.109 0.000 1.061 30 F CA -1.964 55.786 58.000 -0.416 0.000 0.954 30 F CB 1.327 39.907 39.000 -0.700 0.000 1.301 30 F HN 0.094 nan 8.300 nan 0.000 0.482 31 P HA 0.130 nan 4.420 nan 0.000 0.271 31 P C -0.769 176.702 177.300 0.285 0.000 1.218 31 P CA -0.213 63.005 63.100 0.197 0.000 0.780 31 P CB 0.562 32.342 31.700 0.134 0.000 0.901 32 C N 2.831 122.275 119.300 0.239 0.000 2.808 32 C HA 0.309 4.770 4.460 0.001 0.000 0.261 32 C C 1.889 176.941 174.990 0.103 0.000 1.574 32 C CA -0.416 58.724 59.018 0.202 0.000 1.611 32 C CB -1.415 26.443 27.740 0.197 0.000 2.726 32 C HN 0.585 nan 8.230 nan 0.000 0.528 33 R N 1.422 121.972 120.500 0.083 0.000 2.081 33 R HA -0.112 4.229 4.340 0.001 0.000 0.235 33 R C 2.355 178.646 176.300 -0.015 0.000 1.131 33 R CA 1.602 57.722 56.100 0.033 0.000 0.960 33 R CB -0.558 29.762 30.300 0.035 0.000 0.856 33 R HN 0.573 nan 8.270 nan 0.000 0.436 34 V N 0.133 120.046 119.914 -0.003 0.000 2.427 34 V HA -0.124 3.996 4.120 0.001 0.000 0.248 34 V C 1.921 177.819 176.094 -0.326 0.000 1.051 34 V CA 2.036 64.286 62.300 -0.083 0.000 1.048 34 V CB -0.563 31.264 31.823 0.006 0.000 0.666 34 V HN 0.321 nan 8.190 nan 0.000 0.456 35 A N -0.129 122.534 122.820 -0.262 0.000 1.972 35 A HA -0.120 4.200 4.320 0.001 0.000 0.219 35 A C 2.073 179.475 177.584 -0.305 0.000 1.169 35 A CA 1.755 53.530 52.037 -0.437 0.000 0.635 35 A CB -0.431 18.570 19.000 0.002 0.000 0.810 35 A HN 0.542 nan 8.150 nan 0.000 0.446 36 K N -0.336 119.972 120.400 -0.154 0.000 2.404 36 K HA 0.294 4.614 4.320 0.001 0.000 0.194 36 K C 0.140 176.680 176.600 -0.100 0.000 1.023 36 K CA -0.111 56.121 56.287 -0.092 0.000 1.094 36 K CB -0.260 32.223 32.500 -0.028 0.000 0.841 36 K HN 0.461 nan 8.250 nan 0.000 0.523 37 L N 2.054 123.189 121.223 -0.146 0.000 2.485 37 L HA 0.009 4.349 4.340 0.001 0.000 0.275 37 L C -1.155 175.656 176.870 -0.098 0.000 1.207 37 L CA -1.156 53.618 54.840 -0.109 0.000 0.855 37 L CB 0.220 42.207 42.059 -0.119 0.000 1.114 37 L HN -0.138 nan 8.230 nan 0.000 0.485 38 P HA -0.190 nan 4.420 nan 0.000 0.218 38 P C 1.100 178.376 177.300 -0.040 0.000 1.148 38 P CA 1.245 64.320 63.100 -0.040 0.000 0.822 38 P CB 0.086 31.773 31.700 -0.022 0.000 0.784 39 K N -1.255 119.118 120.400 -0.044 0.000 2.280 39 K HA -0.068 4.252 4.320 0.001 0.000 0.202 39 K C 1.138 177.716 176.600 -0.037 0.000 1.047 39 K CA 1.318 57.588 56.287 -0.029 0.000 0.942 39 K CB -0.597 31.892 32.500 -0.018 0.000 0.739 39 K HN 0.056 nan 8.250 nan 0.000 0.457 40 N N 1.114 119.752 118.700 -0.104 0.000 2.280 40 N HA 0.021 4.762 4.740 0.001 0.000 0.192 40 N C 0.852 176.319 175.510 -0.072 0.000 1.109 40 N CA 0.190 53.156 53.050 -0.140 0.000 0.855 40 N CB 0.457 38.634 38.487 -0.518 0.000 0.974 40 N HN 0.298 nan 8.380 nan 0.000 0.482 41 K N 1.796 122.168 120.400 -0.047 0.000 2.034 41 K HA -0.166 4.154 4.320 0.001 0.000 0.214 41 K C 1.120 177.729 176.600 0.016 0.000 1.051 41 K CA 1.652 57.929 56.287 -0.017 0.000 0.931 41 K CB 0.012 32.506 32.500 -0.010 0.000 0.715 41 K HN 0.235 nan 8.250 nan 0.000 0.446 42 N N 0.458 119.176 118.700 0.029 0.000 2.515 42 N HA -0.103 4.637 4.740 0.001 0.000 0.191 42 N C 0.704 176.255 175.510 0.068 0.000 1.182 42 N CA 0.690 53.764 53.050 0.040 0.000 0.879 42 N CB -0.052 38.460 38.487 0.042 0.000 0.984 42 N HN 0.192 nan 8.380 nan 0.000 0.453 43 R N -0.909 119.657 120.500 0.109 0.000 2.362 43 R HA 0.241 4.582 4.340 0.001 0.000 0.227 43 R C -0.479 175.915 176.300 0.158 0.000 0.905 43 R CA -0.176 56.029 56.100 0.175 0.000 1.067 43 R CB 0.173 30.668 30.300 0.325 0.000 1.078 43 R HN 0.164 nan 8.270 nan 0.000 0.516 44 N N 0.525 119.283 118.700 0.097 0.000 2.321 44 N HA 0.142 4.883 4.740 0.001 0.000 0.299 44 N C 0.039 175.521 175.510 -0.048 0.000 1.048 44 N CA -0.290 52.797 53.050 0.062 0.000 0.836 44 N CB 2.186 40.721 38.487 0.079 0.000 1.269 44 N HN -0.017 nan 8.380 nan 0.000 0.486 45 R N 1.449 121.847 120.500 -0.170 0.000 2.100 45 R HA 0.067 4.407 4.340 0.001 0.000 0.220 45 R C -0.436 175.539 176.300 -0.541 0.000 1.091 45 R CA 1.112 56.957 56.100 -0.425 0.000 0.986 45 R CB 0.255 30.168 30.300 -0.645 0.000 0.888 45 R HN 0.456 nan 8.270 nan 0.000 0.444 46 Y N -0.142 120.179 120.300 0.035 0.000 2.361 46 Y HA 0.331 4.882 4.550 0.001 0.000 0.337 46 Y C 0.757 176.679 175.900 0.037 0.000 0.965 46 Y CA -1.411 56.712 58.100 0.038 0.000 1.091 46 Y CB 1.472 39.957 38.460 0.042 0.000 1.182 46 Y HN -0.147 nan 8.280 nan 0.000 0.450 47 R N 0.687 121.301 120.500 0.191 0.000 2.133 47 R HA -0.198 4.143 4.340 0.001 0.000 0.247 47 R C -0.257 176.108 176.300 0.108 0.000 1.151 47 R CA 2.212 58.382 56.100 0.116 0.000 0.971 47 R CB 0.139 30.496 30.300 0.096 0.000 0.866 47 R HN 0.715 nan 8.270 nan 0.000 0.447 48 D N -0.361 120.116 120.400 0.128 0.000 2.424 48 D HA 0.075 4.716 4.640 0.001 0.000 0.220 48 D C -0.817 175.538 176.300 0.091 0.000 1.150 48 D CA 0.152 54.205 54.000 0.089 0.000 0.831 48 D CB 1.111 41.949 40.800 0.064 0.000 0.981 48 D HN 0.036 nan 8.370 nan 0.000 0.500 49 V N -0.415 119.579 119.914 0.133 0.000 2.462 49 V HA 0.620 4.741 4.120 0.001 0.000 0.288 49 V C -1.199 174.947 176.094 0.087 0.000 1.020 49 V CA -0.210 62.152 62.300 0.103 0.000 0.857 49 V CB 1.500 33.389 31.823 0.111 0.000 1.013 49 V HN -0.077 nan 8.190 nan 0.000 0.431 50 S N 7.933 123.650 115.700 0.028 0.000 2.548 50 S HA 0.726 5.196 4.470 0.001 0.000 0.286 50 S C -3.018 171.548 174.600 -0.057 0.000 1.098 50 S CA -1.076 57.150 58.200 0.044 0.000 0.930 50 S CB 2.569 65.813 63.200 0.073 0.000 1.070 50 S HN 0.830 nan 8.310 nan 0.000 0.480 51 P HA 0.292 nan 4.420 nan 0.000 0.275 51 P C -0.932 176.379 177.300 0.019 0.000 1.227 51 P CA -0.387 62.674 63.100 -0.065 0.000 0.781 51 P CB 0.134 31.838 31.700 0.006 0.000 0.906 52 F N 1.486 121.461 119.950 0.042 0.000 2.563 52 F HA 0.012 4.540 4.527 0.001 0.000 0.363 52 F C 1.894 177.682 175.800 -0.021 0.000 1.123 52 F CA 0.298 58.318 58.000 0.034 0.000 1.307 52 F CB -0.521 38.478 39.000 -0.002 0.000 1.115 52 F HN 0.313 nan 8.300 nan 0.000 0.592 53 D N 0.569 121.123 120.400 0.257 0.000 2.149 53 D HA -0.214 4.427 4.640 0.001 0.000 0.198 53 D C 2.204 178.564 176.300 0.099 0.000 0.990 53 D CA 1.805 55.898 54.000 0.154 0.000 0.839 53 D CB -0.411 40.473 40.800 0.140 0.000 0.948 53 D HN 0.731 nan 8.370 nan 0.000 0.460 54 H N 0.185 119.284 119.070 0.048 0.000 2.428 54 H HA 0.034 4.590 4.556 0.001 0.000 0.296 54 H C 1.428 176.775 175.328 0.033 0.000 1.062 54 H CA 1.614 57.642 56.048 -0.034 0.000 1.350 54 H CB -0.025 29.603 29.762 -0.224 0.000 1.403 54 H HN 0.112 nan 8.280 nan 0.000 0.533 55 S N 0.827 116.242 115.700 -0.474 0.000 2.554 55 S HA 0.111 4.582 4.470 0.001 0.000 0.226 55 S C 0.964 175.536 174.600 -0.046 0.000 0.980 55 S CA -0.843 57.242 58.200 -0.191 0.000 0.939 55 S CB -0.012 63.071 63.200 -0.195 0.000 0.832 55 S HN 0.545 nan 8.310 nan 0.000 0.486 56 R N 1.109 121.593 120.500 -0.027 0.000 2.738 56 R HA 0.305 4.645 4.340 0.001 0.000 0.268 56 R C -0.284 176.002 176.300 -0.025 0.000 1.062 56 R CA -0.502 55.589 56.100 -0.016 0.000 1.158 56 R CB 0.163 30.483 30.300 0.035 0.000 1.046 56 R HN 0.137 nan 8.270 nan 0.000 0.493 57 I N 2.430 122.958 120.570 -0.071 0.000 2.352 57 I HA 0.136 4.307 4.170 0.001 0.000 0.290 57 I C 0.316 176.386 176.117 -0.078 0.000 1.036 57 I CA -0.291 60.964 61.300 -0.076 0.000 1.336 57 I CB 1.068 38.997 38.000 -0.119 0.000 1.407 57 I HN 0.626 nan 8.210 nan 0.000 0.497 58 K N 5.713 126.106 120.400 -0.012 0.000 2.227 58 K HA 0.343 4.664 4.320 0.001 0.000 0.280 58 K C -0.516 176.110 176.600 0.043 0.000 1.041 58 K CA -1.001 55.299 56.287 0.022 0.000 0.905 58 K CB 1.392 33.935 32.500 0.072 0.000 1.068 58 K HN 0.230 nan 8.250 nan 0.000 0.470 59 L N 2.998 124.216 121.223 -0.008 0.000 2.456 59 L HA 0.015 4.356 4.340 0.001 0.000 0.272 59 L C 0.694 177.655 176.870 0.151 0.000 1.189 59 L CA 0.399 55.231 54.840 -0.013 0.000 0.846 59 L CB -0.017 42.000 42.059 -0.070 0.000 1.111 59 L HN 0.599 nan 8.230 nan 0.000 0.475 60 H N 3.014 122.091 119.070 0.013 0.000 2.768 60 H HA 0.176 4.733 4.556 0.001 0.000 0.228 60 H C -0.355 174.989 175.328 0.027 0.000 1.812 60 H CA -0.418 55.646 56.048 0.026 0.000 1.273 60 H CB -0.003 29.787 29.762 0.046 0.000 1.631 60 H HN 0.531 nan 8.280 nan 0.000 0.526 61 Q N -0.421 119.452 119.800 0.123 0.000 2.387 61 Q HA 0.300 4.641 4.340 0.001 0.000 0.273 61 Q C 0.009 176.042 176.000 0.055 0.000 1.089 61 Q CA -0.880 54.969 55.803 0.077 0.000 0.824 61 Q CB 2.088 30.862 28.738 0.060 0.000 1.367 61 Q HN 0.283 nan 8.270 nan 0.000 0.443 62 E N 1.005 121.232 120.200 0.045 0.000 2.076 62 E HA -0.184 4.167 4.350 0.001 0.000 0.190 62 E C 0.695 177.313 176.600 0.031 0.000 0.979 62 E CA 1.254 57.674 56.400 0.034 0.000 0.807 62 E CB 0.157 29.874 29.700 0.029 0.000 0.761 62 E HN 0.812 nan 8.360 nan 0.000 0.454 63 D N 0.796 121.216 120.400 0.034 0.000 2.327 63 D HA -0.193 4.448 4.640 0.001 0.000 0.205 63 D C 0.386 176.702 176.300 0.026 0.000 1.036 63 D CA 1.256 55.275 54.000 0.032 0.000 0.897 63 D CB 0.131 40.957 40.800 0.042 0.000 1.117 63 D HN -0.059 nan 8.370 nan 0.000 0.471 64 N N -0.729 117.982 118.700 0.018 0.000 2.581 64 N HA 0.100 4.841 4.740 0.001 0.000 0.279 64 N C -1.193 174.311 175.510 -0.011 0.000 1.124 64 N CA -0.397 52.661 53.050 0.013 0.000 0.833 64 N CB 1.330 39.823 38.487 0.011 0.000 1.338 64 N HN 0.178 nan 8.380 nan 0.000 0.533 65 D N 1.900 122.312 120.400 0.020 0.000 2.390 65 D HA -0.132 4.508 4.640 0.001 0.000 0.235 65 D C 0.015 176.310 176.300 -0.008 0.000 1.040 65 D CA 0.213 54.219 54.000 0.009 0.000 0.923 65 D CB -0.541 40.286 40.800 0.045 0.000 0.886 65 D HN 0.440 nan 8.370 nan 0.000 0.532 66 Y N 0.688 120.921 120.300 -0.111 0.000 2.359 66 Y HA 0.414 4.964 4.550 0.001 0.000 0.334 66 Y C -0.437 175.368 175.900 -0.159 0.000 1.058 66 Y CA -0.795 57.243 58.100 -0.105 0.000 1.244 66 Y CB 0.422 38.837 38.460 -0.074 0.000 1.187 66 Y HN -0.002 nan 8.280 nan 0.000 0.510 67 I N 6.078 126.076 120.570 -0.952 0.000 2.769 67 I HA 0.288 4.458 4.170 0.001 0.000 0.298 67 I C -0.978 174.512 176.117 -1.045 0.000 1.128 67 I CA -0.972 59.811 61.300 -0.862 0.000 1.031 67 I CB 1.592 39.350 38.000 -0.405 0.000 1.235 67 I HN 0.628 nan 8.210 nan 0.000 0.423 68 N N 6.132 124.433 118.700 -0.664 0.000 2.549 68 N HA 0.433 5.174 4.740 0.001 0.000 0.267 68 N C -1.188 174.196 175.510 -0.210 0.000 1.182 68 N CA 0.282 53.150 53.050 -0.303 0.000 1.019 68 N CB 0.077 38.526 38.487 -0.064 0.000 1.380 68 N HN 0.667 nan 8.380 nan 0.000 0.505 69 A N 1.385 124.074 122.820 -0.218 0.000 2.589 69 A HA 0.670 4.991 4.320 0.001 0.000 0.296 69 A C -1.012 176.503 177.584 -0.114 0.000 1.062 69 A CA -0.632 51.314 52.037 -0.151 0.000 0.686 69 A CB 1.220 20.110 19.000 -0.184 0.000 1.282 69 A HN 0.330 nan 8.150 nan 0.000 0.404 70 S N 0.946 116.603 115.700 -0.072 0.000 2.548 70 S HA 0.616 5.086 4.470 0.001 0.000 0.286 70 S C -1.016 173.580 174.600 -0.006 0.000 1.098 70 S CA -0.583 57.597 58.200 -0.032 0.000 0.930 70 S CB 1.614 64.811 63.200 -0.005 0.000 1.070 70 S HN 0.745 nan 8.310 nan 0.000 0.480 71 L N 3.601 124.830 121.223 0.011 0.000 2.261 71 L HA 0.422 4.763 4.340 0.001 0.000 0.289 71 L C -1.399 175.465 176.870 -0.009 0.000 1.059 71 L CA -0.510 54.329 54.840 -0.001 0.000 0.816 71 L CB 0.227 42.281 42.059 -0.008 0.000 1.191 71 L HN 0.554 nan 8.230 nan 0.000 0.431 72 I N 5.668 126.215 120.570 -0.038 0.000 2.308 72 I HA 0.173 4.344 4.170 0.001 0.000 0.293 72 I C 0.418 176.285 176.117 -0.417 0.000 1.078 72 I CA 0.008 61.178 61.300 -0.217 0.000 1.292 72 I CB 0.582 38.617 38.000 0.057 0.000 1.423 72 I HN 0.419 nan 8.210 nan 0.000 0.493 73 K N 7.240 127.037 120.400 -1.006 0.000 2.347 73 K HA 0.421 4.741 4.320 0.001 0.000 0.262 73 K C -0.848 175.451 176.600 -0.501 0.000 1.052 73 K CA -0.529 55.405 56.287 -0.588 0.000 0.946 73 K CB 0.514 32.759 32.500 -0.425 0.000 1.220 73 K HN 0.331 nan 8.250 nan 0.000 0.450 74 M N 3.858 123.312 119.600 -0.243 0.000 2.261 74 M HA 0.076 4.557 4.480 0.001 0.000 0.349 74 M C 0.952 177.224 176.300 -0.048 0.000 1.305 74 M CA 0.171 55.417 55.300 -0.090 0.000 1.240 74 M CB 0.474 33.080 32.600 0.009 0.000 1.394 74 M HN 0.740 nan 8.290 nan 0.000 0.438 75 E N 2.746 122.946 120.200 0.000 0.000 2.012 75 E HA -0.240 4.111 4.350 0.001 0.000 0.197 75 E C 1.427 178.034 176.600 0.011 0.000 1.007 75 E CA 1.840 58.249 56.400 0.015 0.000 0.816 75 E CB 0.202 29.938 29.700 0.061 0.000 0.762 75 E HN 0.763 nan 8.360 nan 0.000 0.451 76 E N -0.299 119.919 120.200 0.030 0.000 2.058 76 E HA -0.228 4.123 4.350 0.001 0.000 0.194 76 E C 1.893 178.499 176.600 0.010 0.000 0.997 76 E CA 1.135 57.549 56.400 0.024 0.000 0.801 76 E CB -0.163 29.559 29.700 0.038 0.000 0.746 76 E HN 0.330 nan 8.360 nan 0.000 0.450 77 A N 0.317 123.142 122.820 0.009 0.000 2.015 77 A HA -0.141 4.179 4.320 0.001 0.000 0.219 77 A C 0.771 178.337 177.584 -0.030 0.000 1.163 77 A CA 1.087 53.123 52.037 -0.002 0.000 0.646 77 A CB -0.127 18.879 19.000 0.009 0.000 0.806 77 A HN 0.447 nan 8.150 nan 0.000 0.448 78 Q N -1.736 118.039 119.800 -0.041 0.000 2.470 78 Q HA -0.202 4.138 4.340 0.001 0.000 0.294 78 Q C -0.116 175.816 176.000 -0.113 0.000 1.356 78 Q CA 1.140 56.904 55.803 -0.066 0.000 0.805 78 Q CB -1.600 27.107 28.738 -0.051 0.000 1.157 78 Q HN 0.790 nan 8.270 nan 0.000 0.431 79 R N -0.069 120.336 120.500 -0.159 0.000 2.584 79 R HA 0.571 4.911 4.340 0.001 0.000 0.276 79 R C -1.283 174.781 176.300 -0.393 0.000 1.046 79 R CA -0.281 55.644 56.100 -0.291 0.000 0.906 79 R CB 1.831 31.938 30.300 -0.323 0.000 1.215 79 R HN 0.084 nan 8.270 nan 0.000 0.449 80 S N 2.019 117.438 115.700 -0.468 0.000 2.568 80 S HA 0.659 5.130 4.470 0.001 0.000 0.302 80 S C -1.604 172.621 174.600 -0.625 0.000 1.082 80 S CA -0.522 57.419 58.200 -0.431 0.000 1.009 80 S CB 1.071 64.129 63.200 -0.237 0.000 1.069 80 S HN 0.434 nan 8.310 nan 0.000 0.500 81 Y N -0.126 120.131 120.300 -0.072 0.000 2.581 81 Y HA 0.579 5.129 4.550 0.001 0.000 0.345 81 Y C -0.373 175.492 175.900 -0.059 0.000 1.036 81 Y CA -1.067 57.011 58.100 -0.037 0.000 1.042 81 Y CB 0.851 39.318 38.460 0.011 0.000 1.289 81 Y HN 0.433 nan 8.280 nan 0.000 0.471 82 I N 3.509 124.142 120.570 0.105 0.000 2.304 82 I HA 0.239 4.410 4.170 0.001 0.000 0.291 82 I C -1.131 175.004 176.117 0.030 0.000 1.018 82 I CA -0.445 60.867 61.300 0.021 0.000 1.260 82 I CB 0.617 38.576 38.000 -0.068 0.000 1.390 82 I HN 0.261 nan 8.210 nan 0.000 0.475 83 L N 6.185 127.418 121.223 0.016 0.000 2.309 83 L HA 0.616 4.956 4.340 0.001 0.000 0.282 83 L C 0.181 177.036 176.870 -0.026 0.000 1.036 83 L CA 0.113 54.953 54.840 -0.001 0.000 0.806 83 L CB 1.662 43.716 42.059 -0.008 0.000 1.220 83 L HN 0.517 nan 8.230 nan 0.000 0.429 84 T N 1.387 115.936 114.554 -0.008 0.000 2.868 84 T HA 0.458 4.809 4.350 0.001 0.000 0.306 84 T C -0.911 173.779 174.700 -0.017 0.000 1.224 84 T CA -0.680 61.401 62.100 -0.032 0.000 1.012 84 T CB 1.350 70.186 68.868 -0.053 0.000 1.221 84 T HN 0.668 nan 8.240 nan 0.000 0.499 85 Q N 1.266 121.030 119.800 -0.059 0.000 2.396 85 Q HA 0.565 4.905 4.340 0.001 0.000 0.221 85 Q C 0.640 176.530 176.000 -0.184 0.000 1.025 85 Q CA -0.748 55.020 55.803 -0.060 0.000 0.946 85 Q CB 0.022 28.716 28.738 -0.073 0.000 1.224 85 Q HN 0.748 nan 8.270 nan 0.000 0.539 86 G N 1.685 110.405 108.800 -0.134 0.000 2.299 86 G HA2 0.248 4.208 3.960 0.001 0.000 0.256 86 G HA3 0.248 4.208 3.960 0.001 0.000 0.256 86 G C -2.336 172.359 174.900 -0.343 0.000 1.259 86 G CA -0.917 44.018 45.100 -0.276 0.000 0.943 86 G HN 0.457 nan 8.290 nan 0.000 0.479 87 P HA 0.001 nan 4.420 nan 0.000 0.264 87 P C 0.107 177.287 177.300 -0.200 0.000 1.183 87 P CA -0.290 62.548 63.100 -0.436 0.000 0.763 87 P CB 0.611 31.876 31.700 -0.726 0.000 0.807 88 L N 6.822 127.963 121.223 -0.136 0.000 2.466 88 L HA 0.185 4.526 4.340 0.001 0.000 0.257 88 L C -1.049 175.795 176.870 -0.043 0.000 1.189 88 L CA -2.022 52.772 54.840 -0.076 0.000 0.813 88 L CB -0.588 41.438 42.059 -0.055 0.000 1.118 88 L HN 0.312 nan 8.230 nan 0.000 0.471 89 P HA -0.110 nan 4.420 nan 0.000 0.219 89 P C 0.773 178.074 177.300 0.001 0.000 1.146 89 P CA 1.071 64.174 63.100 0.006 0.000 0.808 89 P CB 0.130 31.833 31.700 0.006 0.000 0.779 90 N N -1.575 117.114 118.700 -0.018 0.000 2.336 90 N HA -0.007 4.734 4.740 0.001 0.000 0.189 90 N C 0.603 176.017 175.510 -0.161 0.000 1.113 90 N CA 0.947 53.973 53.050 -0.041 0.000 0.858 90 N CB -0.805 37.688 38.487 0.010 0.000 0.970 90 N HN 0.171 nan 8.380 nan 0.000 0.471 91 T N -4.231 110.238 114.554 -0.141 0.000 3.145 91 T HA 0.240 4.590 4.350 0.001 0.000 0.281 91 T C 1.318 175.894 174.700 -0.206 0.000 1.003 91 T CA -0.340 61.625 62.100 -0.225 0.000 0.901 91 T CB -0.994 67.899 68.868 0.041 0.000 1.112 91 T HN 0.109 nan 8.240 nan 0.000 0.535 92 C N 1.404 120.616 119.300 -0.148 0.000 2.432 92 C HA 0.225 4.686 4.460 0.001 0.000 0.280 92 C C 2.978 177.789 174.990 -0.299 0.000 1.353 92 C CA 0.700 59.636 59.018 -0.136 0.000 1.766 92 C CB -1.310 26.511 27.740 0.135 0.000 1.924 92 C HN 0.779 nan 8.230 nan 0.000 0.509 93 G N -0.269 108.378 108.800 -0.255 0.000 2.403 93 G HA2 -0.155 3.806 3.960 0.001 0.000 0.216 93 G HA3 -0.155 3.806 3.960 0.001 0.000 0.216 93 G C 1.104 175.966 174.900 -0.064 0.000 1.154 93 G CA 0.619 45.601 45.100 -0.198 0.000 0.784 93 G HN 0.713 nan 8.290 nan 0.000 0.538 94 H N -1.044 118.002 119.070 -0.041 0.000 2.321 94 H HA -0.060 4.497 4.556 0.001 0.000 0.300 94 H C 2.221 177.468 175.328 -0.135 0.000 1.087 94 H CA 1.154 57.161 56.048 -0.069 0.000 1.319 94 H CB -0.184 29.533 29.762 -0.074 0.000 1.379 94 H HN 0.354 nan 8.280 nan 0.000 0.501 95 F N 0.519 120.319 119.950 -0.249 0.000 2.095 95 F HA -0.266 4.262 4.527 0.001 0.000 0.298 95 F C 1.625 177.086 175.800 -0.566 0.000 1.104 95 F CA 1.501 59.197 58.000 -0.507 0.000 1.232 95 F CB -0.423 38.107 39.000 -0.783 0.000 0.987 95 F HN 0.121 nan 8.300 nan 0.000 0.475 96 W N 0.818 122.085 121.300 -0.056 0.000 2.467 96 W HA -0.052 4.608 4.660 0.000 0.000 0.275 96 W C 2.538 179.031 176.519 -0.043 0.000 1.239 96 W CA 1.043 58.336 57.345 -0.086 0.000 1.266 96 W CB -0.457 28.927 29.460 -0.127 0.000 1.112 96 W HN 0.138 nan 8.180 nan 0.000 0.576 97 E N 0.854 121.124 120.200 0.116 0.000 2.058 97 E HA -0.313 4.037 4.350 0.001 0.000 0.194 97 E C 2.131 178.732 176.600 0.002 0.000 0.997 97 E CA 1.746 58.206 56.400 0.101 0.000 0.801 97 E CB -0.374 29.368 29.700 0.070 0.000 0.746 97 E HN 0.295 nan 8.360 nan 0.000 0.450 98 M N 0.423 119.933 119.600 -0.150 0.000 2.082 98 M HA -0.196 4.284 4.480 0.001 0.000 0.258 98 M C 2.132 178.280 176.300 -0.253 0.000 1.069 98 M CA 1.694 56.840 55.300 -0.256 0.000 1.102 98 M CB -0.069 32.315 32.600 -0.359 0.000 1.336 98 M HN 0.085 nan 8.290 nan 0.000 0.404 99 V N -0.121 119.605 119.914 -0.313 0.000 2.392 99 V HA -0.312 3.809 4.120 0.001 0.000 0.249 99 V C 2.122 178.182 176.094 -0.057 0.000 1.059 99 V CA 2.129 64.304 62.300 -0.209 0.000 1.051 99 V CB -1.141 30.585 31.823 -0.162 0.000 0.658 99 V HN 0.760 nan 8.190 nan 0.000 0.455 100 W N 1.257 122.537 121.300 -0.033 0.000 2.378 100 W HA -0.145 4.516 4.660 0.001 0.000 0.313 100 W C 2.355 178.840 176.519 -0.057 0.000 1.197 100 W CA 2.085 59.430 57.345 -0.001 0.000 1.304 100 W CB -0.209 29.273 29.460 0.036 0.000 1.148 100 W HN 0.355 nan 8.180 nan 0.000 0.494 101 E N -0.250 119.955 120.200 0.008 0.000 2.072 101 E HA -0.241 4.110 4.350 0.001 0.000 0.191 101 E C 2.019 178.518 176.600 -0.169 0.000 0.985 101 E CA 1.113 57.434 56.400 -0.132 0.000 0.801 101 E CB -0.344 29.055 29.700 -0.502 0.000 0.750 101 E HN 0.177 nan 8.360 nan 0.000 0.452 102 Q N 0.435 120.127 119.800 -0.179 0.000 2.488 102 Q HA -0.026 4.314 4.340 0.001 0.000 0.211 102 Q C 0.119 176.037 176.000 -0.136 0.000 0.967 102 Q CA 0.485 56.206 55.803 -0.138 0.000 0.926 102 Q CB 0.114 28.764 28.738 -0.146 0.000 0.992 102 Q HN 0.241 nan 8.270 nan 0.000 0.506 103 K N 0.300 120.580 120.400 -0.200 0.000 3.129 103 K HA -0.099 4.222 4.320 0.001 0.000 0.273 103 K C -0.603 175.922 176.600 -0.125 0.000 1.123 103 K CA 0.354 56.514 56.287 -0.212 0.000 0.800 103 K CB -1.999 30.410 32.500 -0.152 0.000 1.238 103 K HN 0.085 nan 8.250 nan 0.000 0.492 104 S N 0.519 116.146 115.700 -0.122 0.000 2.576 104 S HA 0.177 4.648 4.470 0.001 0.000 0.276 104 S C 1.216 175.768 174.600 -0.080 0.000 1.339 104 S CA -0.830 57.326 58.200 -0.074 0.000 1.039 104 S CB 1.793 64.944 63.200 -0.082 0.000 0.902 104 S HN 0.271 nan 8.310 nan 0.000 0.516 105 R N 1.054 121.485 120.500 -0.116 0.000 2.237 105 R HA 0.164 4.504 4.340 0.001 0.000 0.195 105 R C 0.603 176.879 176.300 -0.040 0.000 0.956 105 R CA 0.306 56.281 56.100 -0.209 0.000 1.029 105 R CB 0.024 29.912 30.300 -0.687 0.000 0.972 105 R HN 0.747 nan 8.270 nan 0.000 0.493 106 G N 0.058 108.879 108.800 0.034 0.000 2.524 106 G HA2 0.523 4.484 3.960 0.001 0.000 0.310 106 G HA3 0.523 4.484 3.960 0.001 0.000 0.310 106 G C -1.638 173.362 174.900 0.167 0.000 1.279 106 G CA -0.324 44.881 45.100 0.175 0.000 0.974 106 G HN -0.038 nan 8.290 nan 0.000 0.484 107 V N 1.308 121.373 119.914 0.252 0.000 2.525 107 V HA 0.420 4.541 4.120 0.001 0.000 0.299 107 V C -0.473 175.703 176.094 0.137 0.000 1.034 107 V CA -0.681 61.754 62.300 0.224 0.000 0.863 107 V CB 1.755 33.832 31.823 0.423 0.000 0.999 107 V HN 0.578 nan 8.190 nan 0.000 0.423 108 V N 6.195 126.119 119.914 0.016 0.000 2.328 108 V HA 0.481 4.601 4.120 0.001 0.000 0.278 108 V C -0.057 175.857 176.094 -0.300 0.000 1.021 108 V CA -0.282 61.943 62.300 -0.125 0.000 0.838 108 V CB 1.441 33.042 31.823 -0.370 0.000 0.999 108 V HN 0.909 nan 8.190 nan 0.000 0.447 109 M N 5.834 125.211 119.600 -0.371 0.000 2.167 109 M HA 0.495 4.976 4.480 0.001 0.000 0.333 109 M C -0.334 175.758 176.300 -0.347 0.000 1.030 109 M CA -0.380 54.527 55.300 -0.654 0.000 0.963 109 M CB 1.164 33.364 32.600 -0.668 0.000 1.589 109 M HN 0.556 nan 8.290 nan 0.000 0.431 110 L N 3.779 124.743 121.223 -0.431 0.000 2.640 110 L HA 0.273 4.614 4.340 0.001 0.000 0.230 110 L C -0.062 176.674 176.870 -0.224 0.000 1.123 110 L CA -0.215 54.425 54.840 -0.333 0.000 0.900 110 L CB -0.598 41.075 42.059 -0.644 0.000 1.146 110 L HN 0.747 nan 8.230 nan 0.000 0.484 111 N N -0.810 117.822 118.700 -0.114 0.000 2.453 111 N HA 0.531 5.272 4.740 0.001 0.000 0.290 111 N C -0.550 175.090 175.510 0.218 0.000 1.250 111 N CA -0.977 52.075 53.050 0.002 0.000 0.815 111 N CB 1.244 39.713 38.487 -0.030 0.000 1.381 111 N HN -0.108 nan 8.380 nan 0.000 0.510 112 R N 0.010 120.642 120.500 0.220 0.000 2.573 112 R HA 0.356 4.696 4.340 0.001 0.000 0.272 112 R C 0.707 177.143 176.300 0.227 0.000 1.009 112 R CA -0.953 55.323 56.100 0.293 0.000 1.059 112 R CB 1.357 31.785 30.300 0.213 0.000 1.112 112 R HN 0.365 nan 8.270 nan 0.000 0.517 113 V N 1.241 121.308 119.914 0.256 0.000 2.252 113 V HA -0.210 3.910 4.120 0.001 0.000 0.249 113 V C 1.153 177.321 176.094 0.122 0.000 1.056 113 V CA 1.683 64.090 62.300 0.180 0.000 1.022 113 V CB -0.223 31.682 31.823 0.138 0.000 0.641 113 V HN 0.632 nan 8.190 nan 0.000 0.445 114 M N 0.276 119.944 119.600 0.114 0.000 2.129 114 M HA 0.377 4.858 4.480 0.001 0.000 0.348 114 M C -0.871 175.485 176.300 0.094 0.000 1.116 114 M CA 0.198 55.552 55.300 0.090 0.000 1.022 114 M CB 0.711 33.352 32.600 0.068 0.000 1.599 114 M HN 0.296 nan 8.290 nan 0.000 0.449 115 E N 3.895 124.148 120.200 0.088 0.000 2.321 115 E HA 0.303 4.654 4.350 0.001 0.000 0.278 115 E C -1.053 175.597 176.600 0.083 0.000 0.902 115 E CA -0.941 55.510 56.400 0.085 0.000 0.758 115 E CB 1.702 31.451 29.700 0.082 0.000 1.213 115 E HN 0.602 nan 8.360 nan 0.000 0.426 116 K N 1.060 121.506 120.400 0.076 0.000 3.077 116 K HA -0.293 4.028 4.320 0.001 0.000 0.264 116 K C 0.665 177.304 176.600 0.065 0.000 1.008 116 K CA 0.702 57.032 56.287 0.073 0.000 0.740 116 K CB -1.538 31.015 32.500 0.088 0.000 1.273 116 K HN 1.090 nan 8.250 nan 0.000 0.477 117 G N -1.367 107.468 108.800 0.059 0.000 2.205 117 G HA2 -0.335 3.625 3.960 0.001 0.000 0.261 117 G HA3 -0.335 3.625 3.960 0.001 0.000 0.261 117 G C 0.032 174.964 174.900 0.053 0.000 0.980 117 G CA 0.432 45.562 45.100 0.051 0.000 0.632 117 G HN 0.457 nan 8.290 nan 0.000 0.533 118 S N -0.393 115.346 115.700 0.065 0.000 2.600 118 S HA 0.732 5.203 4.470 0.001 0.000 0.300 118 S C -0.013 174.630 174.600 0.072 0.000 1.087 118 S CA -0.834 57.407 58.200 0.069 0.000 0.965 118 S CB 1.885 65.137 63.200 0.087 0.000 1.089 118 S HN 0.413 nan 8.310 nan 0.000 0.496 119 L N 2.802 124.063 121.223 0.063 0.000 2.385 119 L HA 0.281 4.621 4.340 0.001 0.000 0.285 119 L C 1.081 177.991 176.870 0.066 0.000 1.125 119 L CA -0.365 54.509 54.840 0.058 0.000 0.890 119 L CB 0.040 42.121 42.059 0.037 0.000 1.251 119 L HN 0.533 nan 8.230 nan 0.000 0.445 120 K N 1.008 121.460 120.400 0.087 0.000 2.418 120 K HA 0.109 4.430 4.320 0.001 0.000 0.195 120 K C 0.089 176.734 176.600 0.075 0.000 1.035 120 K CA 0.275 56.622 56.287 0.101 0.000 1.003 120 K CB 0.098 32.664 32.500 0.111 0.000 0.793 120 K HN 0.585 nan 8.250 nan 0.000 0.494 121 C N -0.505 118.840 119.300 0.075 0.000 3.247 121 C HA 0.605 5.066 4.460 0.001 0.000 0.375 121 C C -0.885 174.159 174.990 0.091 0.000 1.102 121 C CA -1.100 57.969 59.018 0.085 0.000 1.227 121 C CB 0.852 28.708 27.740 0.193 0.000 1.586 121 C HN 0.423 nan 8.230 nan 0.000 0.544 122 A N 3.041 125.907 122.820 0.076 0.000 2.366 122 A HA 0.526 4.847 4.320 0.001 0.000 0.249 122 A C 0.085 177.739 177.584 0.118 0.000 1.084 122 A CA 0.118 52.203 52.037 0.079 0.000 0.794 122 A CB 0.253 19.291 19.000 0.062 0.000 1.034 122 A HN 1.001 nan 8.150 nan 0.000 0.491 123 Q N 1.139 120.918 119.800 -0.036 0.000 2.534 123 Q HA 0.245 4.585 4.340 0.001 0.000 0.223 123 Q C -0.264 175.611 176.000 -0.209 0.000 1.239 123 Q CA 0.375 56.002 55.803 -0.293 0.000 0.936 123 Q CB -0.570 27.975 28.738 -0.321 0.000 1.457 123 Q HN 0.711 nan 8.270 nan 0.000 0.547 124 Y N 1.087 121.406 120.300 0.031 0.000 2.466 124 Y HA 0.340 4.890 4.550 0.001 0.000 0.272 124 Y C -0.525 175.744 175.900 0.614 0.000 1.169 124 Y CA -1.207 57.070 58.100 0.295 0.000 1.285 124 Y CB -0.327 38.183 38.460 0.084 0.000 1.078 124 Y HN 0.388 nan 8.280 nan 0.000 0.523 125 W N 0.878 122.074 121.300 -0.173 0.000 2.844 125 W HA 0.767 5.428 4.660 0.001 0.000 0.340 125 W C -3.126 173.314 176.519 -0.132 0.000 1.093 125 W CA -3.374 53.886 57.345 -0.142 0.000 1.212 125 W CB 0.919 30.171 29.460 -0.348 0.000 1.422 125 W HN -0.326 nan 8.180 nan 0.000 0.515 126 P HA 0.005 nan 4.420 nan 0.000 0.267 126 P C -0.053 177.121 177.300 -0.210 0.000 1.209 126 P CA 0.451 63.431 63.100 -0.200 0.000 0.763 126 P CB 1.307 32.941 31.700 -0.110 0.000 0.816 127 Q N 1.961 121.596 119.800 -0.275 0.000 2.451 127 Q HA -0.017 4.324 4.340 0.001 0.000 0.206 127 Q C 0.673 176.640 176.000 -0.055 0.000 0.947 127 Q CA 0.786 56.498 55.803 -0.150 0.000 0.937 127 Q CB 0.002 28.618 28.738 -0.202 0.000 1.025 127 Q HN 0.556 nan 8.270 nan 0.000 0.511 128 K N -1.559 118.801 120.400 -0.067 0.000 2.532 128 K HA 0.319 4.640 4.320 0.001 0.000 0.265 128 K C -0.517 176.058 176.600 -0.043 0.000 0.948 128 K CA -0.595 55.667 56.287 -0.041 0.000 0.842 128 K CB 1.517 33.990 32.500 -0.044 0.000 1.392 128 K HN -0.321 nan 8.250 nan 0.000 0.436 129 E N 1.332 121.514 120.200 -0.030 0.000 2.033 129 E HA -0.244 4.107 4.350 0.001 0.000 0.199 129 E C 1.096 177.672 176.600 -0.040 0.000 1.011 129 E CA 2.508 58.890 56.400 -0.029 0.000 0.815 129 E CB -0.105 29.582 29.700 -0.021 0.000 0.755 129 E HN 0.732 nan 8.360 nan 0.000 0.451 130 E N 0.702 120.878 120.200 -0.040 0.000 2.273 130 E HA -0.132 4.219 4.350 0.001 0.000 0.198 130 E C 0.224 176.790 176.600 -0.057 0.000 1.002 130 E CA 1.043 57.416 56.400 -0.044 0.000 0.828 130 E CB -0.102 29.574 29.700 -0.040 0.000 0.747 130 E HN 0.028 nan 8.360 nan 0.000 0.491 131 K N 1.886 122.245 120.400 -0.068 0.000 2.533 131 K HA 0.164 4.485 4.320 0.001 0.000 0.207 131 K C -0.777 175.759 176.600 -0.107 0.000 1.052 131 K CA -0.295 55.940 56.287 -0.086 0.000 1.030 131 K CB 0.674 33.120 32.500 -0.089 0.000 1.522 131 K HN 0.093 nan 8.250 nan 0.000 0.543 132 E N 1.159 121.294 120.200 -0.107 0.000 2.442 132 E HA 0.029 4.379 4.350 0.001 0.000 0.260 132 E C 0.135 176.619 176.600 -0.194 0.000 1.148 132 E CA 0.561 56.881 56.400 -0.134 0.000 0.976 132 E CB 0.488 30.111 29.700 -0.129 0.000 0.967 132 E HN 0.258 nan 8.360 nan 0.000 0.454 133 M N 1.460 120.901 119.600 -0.264 0.000 2.268 133 M HA 0.389 4.870 4.480 0.001 0.000 0.344 133 M C -0.811 175.150 176.300 -0.564 0.000 1.106 133 M CA -0.608 54.410 55.300 -0.469 0.000 1.010 133 M CB 1.027 33.288 32.600 -0.564 0.000 1.649 133 M HN 0.329 nan 8.290 nan 0.000 0.443 134 I N 2.809 123.055 120.570 -0.541 0.000 2.377 134 I HA 0.356 4.527 4.170 0.001 0.000 0.293 134 I C -1.113 174.681 176.117 -0.539 0.000 0.987 134 I CA -0.045 61.001 61.300 -0.423 0.000 1.185 134 I CB 1.167 39.042 38.000 -0.208 0.000 1.341 134 I HN 0.440 nan 8.210 nan 0.000 0.455 135 F N 4.989 124.932 119.950 -0.012 0.000 2.311 135 F HA 0.367 4.894 4.527 0.001 0.000 0.371 135 F C 1.354 177.156 175.800 0.003 0.000 1.083 135 F CA -0.507 57.503 58.000 0.017 0.000 1.113 135 F CB 0.615 39.661 39.000 0.076 0.000 1.349 135 F HN 0.530 nan 8.300 nan 0.000 0.470 136 E N 1.178 121.434 120.200 0.093 0.000 2.150 136 E HA -0.192 4.159 4.350 0.001 0.000 0.193 136 E C 1.645 178.286 176.600 0.069 0.000 0.985 136 E CA 1.357 57.787 56.400 0.050 0.000 0.814 136 E CB 0.027 29.737 29.700 0.016 0.000 0.752 136 E HN 0.685 nan 8.360 nan 0.000 0.466 137 D N 0.860 121.317 120.400 0.094 0.000 2.104 137 D HA -0.166 4.475 4.640 0.001 0.000 0.194 137 D C 1.835 178.194 176.300 0.098 0.000 0.994 137 D CA 2.039 56.093 54.000 0.089 0.000 0.830 137 D CB -0.589 40.260 40.800 0.083 0.000 0.959 137 D HN 0.221 nan 8.370 nan 0.000 0.452 138 T N -4.185 110.442 114.554 0.121 0.000 3.134 138 T HA 0.175 4.526 4.350 0.001 0.000 0.260 138 T C 0.377 175.116 174.700 0.065 0.000 1.027 138 T CA -0.012 62.148 62.100 0.100 0.000 0.913 138 T CB -0.639 68.301 68.868 0.121 0.000 1.046 138 T HN 0.124 nan 8.240 nan 0.000 0.553 139 N N 0.507 119.250 118.700 0.071 0.000 2.727 139 N HA -0.113 4.628 4.740 0.001 0.000 0.251 139 N C -1.290 174.215 175.510 -0.008 0.000 1.040 139 N CA 0.237 53.298 53.050 0.019 0.000 0.712 139 N CB -1.478 36.996 38.487 -0.022 0.000 0.912 139 N HN 0.401 nan 8.380 nan 0.000 0.545 140 L N 0.136 121.412 121.223 0.087 0.000 2.370 140 L HA 0.585 4.925 4.340 0.001 0.000 0.266 140 L C 0.241 177.179 176.870 0.113 0.000 1.002 140 L CA -0.539 54.349 54.840 0.080 0.000 0.818 140 L CB 1.823 44.001 42.059 0.198 0.000 1.325 140 L HN 0.245 nan 8.230 nan 0.000 0.418 141 K N 2.141 122.554 120.400 0.022 0.000 2.318 141 K HA 0.762 5.082 4.320 0.001 0.000 0.249 141 K C -1.942 174.633 176.600 -0.041 0.000 0.942 141 K CA -0.650 55.614 56.287 -0.038 0.000 0.808 141 K CB 2.382 34.840 32.500 -0.070 0.000 1.189 141 K HN 0.421 nan 8.250 nan 0.000 0.428 142 L N 2.102 123.266 121.223 -0.099 0.000 2.438 142 L HA 0.495 4.836 4.340 0.001 0.000 0.270 142 L C -1.612 175.181 176.870 -0.130 0.000 0.972 142 L CA 0.103 54.855 54.840 -0.146 0.000 0.831 142 L CB 2.429 44.350 42.059 -0.230 0.000 1.273 142 L HN 0.680 nan 8.230 nan 0.000 0.405 143 T N 4.949 119.443 114.554 -0.099 0.000 2.848 143 T HA 0.443 4.794 4.350 0.001 0.000 0.285 143 T C -0.840 173.831 174.700 -0.047 0.000 0.995 143 T CA -0.435 61.623 62.100 -0.070 0.000 0.970 143 T CB 1.537 70.373 68.868 -0.053 0.000 0.976 143 T HN 0.570 nan 8.240 nan 0.000 0.441 144 L N 4.564 125.772 121.223 -0.025 0.000 2.534 144 L HA 0.189 4.529 4.340 0.001 0.000 0.271 144 L C 0.570 177.435 176.870 -0.009 0.000 1.178 144 L CA 0.326 55.167 54.840 0.002 0.000 0.907 144 L CB -0.095 41.980 42.059 0.027 0.000 1.164 144 L HN 0.608 nan 8.230 nan 0.000 0.482 145 I N 2.360 122.927 120.570 -0.007 0.000 2.927 145 I HA 0.184 4.355 4.170 0.001 0.000 0.268 145 I C 0.783 176.896 176.117 -0.005 0.000 1.153 145 I CA 1.056 62.351 61.300 -0.008 0.000 1.459 145 I CB -0.938 37.057 38.000 -0.008 0.000 1.149 145 I HN 0.808 nan 8.210 nan 0.000 0.443 146 S N 0.440 116.138 115.700 -0.004 0.000 2.643 146 S HA 0.519 4.989 4.470 0.001 0.000 0.266 146 S C -1.043 173.556 174.600 -0.001 0.000 1.130 146 S CA -0.959 57.240 58.200 -0.002 0.000 0.817 146 S CB 2.202 65.397 63.200 -0.007 0.000 1.107 146 S HN 0.286 nan 8.310 nan 0.000 0.471 147 E N -0.170 120.031 120.200 0.001 0.000 2.429 147 E HA 0.702 5.053 4.350 0.001 0.000 0.276 147 E C -1.999 174.589 176.600 -0.020 0.000 0.953 147 E CA -0.834 55.564 56.400 -0.003 0.000 0.787 147 E CB 1.929 31.647 29.700 0.030 0.000 1.307 147 E HN 0.525 nan 8.360 nan 0.000 0.458 148 D N 1.625 122.002 120.400 -0.040 0.000 2.389 148 D HA 0.291 4.931 4.640 0.001 0.000 0.256 148 D C -1.240 174.988 176.300 -0.121 0.000 1.239 148 D CA -0.387 53.575 54.000 -0.064 0.000 0.925 148 D CB 0.709 41.479 40.800 -0.049 0.000 1.145 148 D HN 0.511 nan 8.370 nan 0.000 0.542 149 I N 4.191 124.691 120.570 -0.117 0.000 2.337 149 I HA 0.230 4.401 4.170 0.001 0.000 0.291 149 I C 0.749 176.729 176.117 -0.229 0.000 1.046 149 I CA -0.470 60.736 61.300 -0.157 0.000 1.324 149 I CB 0.655 38.603 38.000 -0.087 0.000 1.409 149 I HN 0.098 nan 8.210 nan 0.000 0.494 150 K N 3.288 123.447 120.400 -0.401 0.000 2.245 150 K HA 0.391 4.712 4.320 0.001 0.000 0.234 150 K C 1.160 177.590 176.600 -0.285 0.000 1.021 150 K CA -0.476 55.548 56.287 -0.438 0.000 0.898 150 K CB 1.287 33.234 32.500 -0.922 0.000 1.163 150 K HN 0.616 nan 8.250 nan 0.000 0.459 151 T N -2.185 112.287 114.554 -0.136 0.000 2.867 151 T HA -0.177 4.174 4.350 0.001 0.000 0.268 151 T C 1.692 176.427 174.700 0.057 0.000 1.057 151 T CA 1.411 63.511 62.100 0.001 0.000 1.136 151 T CB -0.374 68.561 68.868 0.111 0.000 0.874 151 T HN 0.715 nan 8.240 nan 0.000 0.466 152 Y N 0.463 120.720 120.300 -0.070 0.000 2.481 152 Y HA 0.539 5.089 4.550 0.001 0.000 0.247 152 Y C 0.137 175.975 175.900 -0.103 0.000 1.151 152 Y CA -2.043 56.017 58.100 -0.068 0.000 1.238 152 Y CB 0.200 38.638 38.460 -0.037 0.000 1.179 152 Y HN 0.428 nan 8.280 nan 0.000 0.524 153 Y N -1.908 118.145 120.300 -0.412 0.000 2.662 153 Y HA 0.741 5.292 4.550 0.001 0.000 0.334 153 Y C -1.652 174.143 175.900 -0.174 0.000 1.185 153 Y CA -1.571 56.322 58.100 -0.344 0.000 1.074 153 Y CB 1.043 39.248 38.460 -0.425 0.000 1.330 153 Y HN -0.114 nan 8.280 nan 0.000 0.458 154 T N 2.586 117.141 114.554 0.002 0.000 2.893 154 T HA 0.624 4.975 4.350 0.001 0.000 0.293 154 T C -1.478 173.288 174.700 0.111 0.000 1.027 154 T CA -0.755 61.321 62.100 -0.040 0.000 0.988 154 T CB 1.861 70.733 68.868 0.006 0.000 1.043 154 T HN 0.627 nan 8.240 nan 0.000 0.461 155 V N 3.696 123.616 119.914 0.011 0.000 2.417 155 V HA 0.538 4.658 4.120 0.001 0.000 0.291 155 V C 0.072 176.102 176.094 -0.106 0.000 1.024 155 V CA -0.889 61.344 62.300 -0.112 0.000 0.861 155 V CB 1.349 33.080 31.823 -0.153 0.000 0.985 155 V HN 0.699 nan 8.190 nan 0.000 0.436 156 R N 3.154 123.581 120.500 -0.122 0.000 2.664 156 R HA 0.567 4.908 4.340 0.001 0.000 0.286 156 R C -0.658 175.580 176.300 -0.103 0.000 0.967 156 R CA -0.717 55.347 56.100 -0.061 0.000 0.933 156 R CB 2.164 32.454 30.300 -0.016 0.000 1.146 156 R HN 0.702 nan 8.270 nan 0.000 0.468 157 Q N 2.611 122.377 119.800 -0.058 0.000 2.307 157 Q HA 0.321 4.661 4.340 0.001 0.000 0.262 157 Q C -1.391 174.596 176.000 -0.020 0.000 0.961 157 Q CA -0.786 54.992 55.803 -0.042 0.000 0.882 157 Q CB 1.114 29.832 28.738 -0.033 0.000 1.264 157 Q HN 0.225 nan 8.270 nan 0.000 0.446 158 L N 2.991 124.206 121.223 -0.014 0.000 2.346 158 L HA 0.451 4.792 4.340 0.001 0.000 0.274 158 L C -0.478 176.382 176.870 -0.016 0.000 1.007 158 L CA -0.317 54.508 54.840 -0.025 0.000 0.818 158 L CB 1.832 43.870 42.059 -0.036 0.000 1.284 158 L HN 0.693 nan 8.230 nan 0.000 0.424 159 E N 2.937 123.121 120.200 -0.026 0.000 2.151 159 E HA 0.422 4.773 4.350 0.001 0.000 0.275 159 E C -1.505 175.088 176.600 -0.012 0.000 0.936 159 E CA -0.496 55.904 56.400 0.001 0.000 0.777 159 E CB 1.377 31.081 29.700 0.006 0.000 1.108 159 E HN 0.517 nan 8.360 nan 0.000 0.401 160 L N 4.430 125.689 121.223 0.060 0.000 2.296 160 L HA 0.441 4.781 4.340 0.001 0.000 0.286 160 L C -0.746 176.256 176.870 0.219 0.000 1.023 160 L CA -0.444 54.464 54.840 0.115 0.000 0.812 160 L CB 1.425 43.630 42.059 0.244 0.000 1.223 160 L HN 0.698 nan 8.230 nan 0.000 0.421 161 E N 3.811 124.062 120.200 0.085 0.000 2.176 161 E HA 0.143 4.494 4.350 0.001 0.000 0.267 161 E C -0.873 175.577 176.600 -0.249 0.000 0.893 161 E CA -0.774 55.614 56.400 -0.020 0.000 0.761 161 E CB 1.359 31.042 29.700 -0.028 0.000 1.133 161 E HN 0.489 nan 8.360 nan 0.000 0.409 162 N N 5.469 123.775 118.700 -0.656 0.000 2.448 162 N HA -0.004 4.737 4.740 0.001 0.000 0.250 162 N C 0.556 175.848 175.510 -0.363 0.000 1.136 162 N CA -0.125 52.454 53.050 -0.785 0.000 0.953 162 N CB 0.520 38.002 38.487 -1.675 0.000 1.251 162 N HN 0.550 nan 8.380 nan 0.000 0.502 163 L N 3.016 124.100 121.223 -0.231 0.000 2.081 163 L HA -0.148 4.193 4.340 0.001 0.000 0.212 163 L C 2.037 178.841 176.870 -0.111 0.000 1.080 163 L CA 1.600 56.362 54.840 -0.130 0.000 0.754 163 L CB -1.233 40.771 42.059 -0.092 0.000 0.893 163 L HN 0.561 nan 8.230 nan 0.000 0.433 164 T N -1.560 112.915 114.554 -0.132 0.000 2.746 164 T HA -0.158 4.192 4.350 0.001 0.000 0.267 164 T C 1.540 176.198 174.700 -0.069 0.000 1.039 164 T CA 1.855 63.901 62.100 -0.089 0.000 1.142 164 T CB -0.377 68.439 68.868 -0.087 0.000 0.866 164 T HN 0.569 nan 8.240 nan 0.000 0.444 165 T N -0.919 113.578 114.554 -0.094 0.000 3.054 165 T HA 0.176 4.527 4.350 0.001 0.000 0.255 165 T C 0.753 175.436 174.700 -0.028 0.000 1.035 165 T CA -0.177 61.901 62.100 -0.038 0.000 0.941 165 T CB -0.138 68.723 68.868 -0.011 0.000 1.026 165 T HN 0.380 nan 8.240 nan 0.000 0.533 166 Q N 0.422 120.185 119.800 -0.062 0.000 2.426 166 Q HA -0.221 4.120 4.340 0.001 0.000 0.254 166 Q C -0.016 175.988 176.000 0.007 0.000 1.017 166 Q CA 1.015 56.795 55.803 -0.038 0.000 1.083 166 Q CB -1.539 27.189 28.738 -0.016 0.000 1.552 166 Q HN 0.831 nan 8.270 nan 0.000 0.532 167 E N 1.322 121.540 120.200 0.031 0.000 2.354 167 E HA 0.240 4.590 4.350 0.001 0.000 0.269 167 E C 0.110 176.871 176.600 0.269 0.000 1.036 167 E CA 0.562 57.078 56.400 0.192 0.000 0.876 167 E CB 0.790 30.711 29.700 0.368 0.000 1.009 167 E HN 0.232 nan 8.360 nan 0.000 0.416 168 T N 1.857 116.588 114.554 0.296 0.000 2.924 168 T HA 0.691 5.042 4.350 0.001 0.000 0.291 168 T C -0.326 174.543 174.700 0.282 0.000 1.045 168 T CA -0.943 61.331 62.100 0.290 0.000 1.015 168 T CB 1.625 70.575 68.868 0.137 0.000 1.103 168 T HN 0.487 nan 8.240 nan 0.000 0.496 169 R N 0.331 120.980 120.500 0.247 0.000 2.774 169 R HA 0.482 4.822 4.340 0.001 0.000 0.272 169 R C -1.184 175.160 176.300 0.073 0.000 1.000 169 R CA -0.922 55.233 56.100 0.093 0.000 0.906 169 R CB 2.321 32.595 30.300 -0.043 0.000 1.227 169 R HN 0.822 nan 8.270 nan 0.000 0.468 170 E N 2.857 123.074 120.200 0.029 0.000 2.175 170 E HA 0.289 4.640 4.350 0.001 0.000 0.278 170 E C -0.762 175.847 176.600 0.015 0.000 0.969 170 E CA -0.578 55.836 56.400 0.023 0.000 0.796 170 E CB 0.975 30.681 29.700 0.010 0.000 1.104 170 E HN 0.302 nan 8.360 nan 0.000 0.395 171 I N 4.534 125.132 120.570 0.048 0.000 2.404 171 I HA 0.262 4.433 4.170 0.001 0.000 0.293 171 I C -0.431 175.723 176.117 0.061 0.000 0.992 171 I CA -1.007 60.350 61.300 0.094 0.000 1.149 171 I CB 1.064 39.203 38.000 0.231 0.000 1.315 171 I HN 0.481 nan 8.210 nan 0.000 0.446 172 L N 5.926 127.178 121.223 0.049 0.000 2.289 172 L HA 0.359 4.699 4.340 0.001 0.000 0.285 172 L C 0.157 176.970 176.870 -0.095 0.000 1.049 172 L CA -0.158 54.628 54.840 -0.090 0.000 0.804 172 L CB 0.304 42.340 42.059 -0.038 0.000 1.195 172 L HN 0.456 nan 8.230 nan 0.000 0.428 173 H N 4.397 123.229 119.070 -0.396 0.000 2.587 173 H HA 0.350 4.907 4.556 0.001 0.000 0.325 173 H C -1.495 173.547 175.328 -0.477 0.000 1.012 173 H CA -0.507 55.375 56.048 -0.276 0.000 1.213 173 H CB 0.801 30.419 29.762 -0.239 0.000 1.431 173 H HN 0.357 nan 8.280 nan 0.000 0.492 174 F N 4.841 124.657 119.950 -0.224 0.000 2.347 174 F HA 0.143 4.670 4.527 0.001 0.000 0.366 174 F C 0.293 176.158 175.800 0.110 0.000 1.107 174 F CA -0.734 57.239 58.000 -0.046 0.000 1.058 174 F CB 0.577 39.429 39.000 -0.247 0.000 1.236 174 F HN 0.557 nan 8.300 nan 0.000 0.456 175 H N 3.931 123.099 119.070 0.163 0.000 2.661 175 H HA 0.198 4.754 4.556 0.001 0.000 0.290 175 H C -1.406 174.040 175.328 0.197 0.000 1.082 175 H CA -1.288 54.795 56.048 0.059 0.000 1.234 175 H CB 0.056 29.797 29.762 -0.035 0.000 1.387 175 H HN 0.501 nan 8.280 nan 0.000 0.476 176 Y N 4.265 124.637 120.300 0.120 0.000 2.436 176 Y HA 0.123 4.674 4.550 0.001 0.000 0.343 176 Y C 1.031 176.947 175.900 0.026 0.000 1.008 176 Y CA 0.179 58.163 58.100 -0.193 0.000 1.241 176 Y CB 0.747 38.798 38.460 -0.682 0.000 1.153 176 Y HN 0.655 nan 8.280 nan 0.000 0.521 177 T N -0.968 113.633 114.554 0.078 0.000 3.129 177 T HA 0.101 4.451 4.350 0.001 0.000 0.267 177 T C 0.486 175.299 174.700 0.188 0.000 1.018 177 T CA 0.424 62.558 62.100 0.057 0.000 0.903 177 T CB -0.406 68.366 68.868 -0.160 0.000 1.067 177 T HN 0.628 nan 8.240 nan 0.000 0.549 178 T N -2.561 112.207 114.554 0.356 0.000 3.604 178 T HA 0.250 4.601 4.350 0.001 0.000 0.305 178 T C -0.878 174.071 174.700 0.415 0.000 0.978 178 T CA -0.666 61.617 62.100 0.305 0.000 0.999 178 T CB -0.349 68.662 68.868 0.239 0.000 1.204 178 T HN 0.359 nan 8.240 nan 0.000 0.476 179 W N 3.976 125.389 121.300 0.189 0.000 2.299 179 W HA 0.545 5.206 4.660 0.001 0.000 0.319 179 W C -3.181 173.290 176.519 -0.080 0.000 1.008 179 W CA -3.429 53.865 57.345 -0.084 0.000 1.384 179 W CB 1.177 30.363 29.460 -0.457 0.000 1.220 179 W HN 0.024 nan 8.180 nan 0.000 0.402 180 P HA -0.066 nan 4.420 nan 0.000 0.265 180 P C -0.065 177.274 177.300 0.065 0.000 1.193 180 P CA 0.405 63.599 63.100 0.155 0.000 0.765 180 P CB 0.670 32.446 31.700 0.126 0.000 0.823 181 D N 2.563 122.954 120.400 -0.016 0.000 2.525 181 D HA -0.090 4.550 4.640 0.001 0.000 0.235 181 D C 0.410 176.698 176.300 -0.020 0.000 1.137 181 D CA 0.370 54.279 54.000 -0.152 0.000 0.868 181 D CB -0.211 40.528 40.800 -0.100 0.000 1.180 181 D HN 0.308 nan 8.370 nan 0.000 0.465 182 F N -0.408 119.504 119.950 -0.063 0.000 3.079 182 F HA -0.227 4.301 4.527 0.001 0.000 0.285 182 F C 1.240 177.032 175.800 -0.012 0.000 0.819 182 F CA 1.065 59.038 58.000 -0.045 0.000 1.067 182 F CB -1.605 37.369 39.000 -0.044 0.000 1.263 182 F HN 0.355 nan 8.300 nan 0.000 0.458 183 G N -0.708 108.175 108.800 0.139 0.000 2.971 183 G HA2 0.732 4.693 3.960 0.001 0.000 0.235 183 G HA3 0.732 4.693 3.960 0.001 0.000 0.235 183 G C -0.510 174.498 174.900 0.179 0.000 1.351 183 G CA -0.065 45.108 45.100 0.122 0.000 1.039 183 G HN 0.651 nan 8.290 nan 0.000 0.563 184 V N -3.073 116.775 119.914 -0.109 0.000 2.960 184 V HA 0.745 4.866 4.120 0.001 0.000 0.315 184 V C -2.768 172.691 176.094 -1.059 0.000 1.087 184 V CA -2.599 59.306 62.300 -0.658 0.000 0.982 184 V CB 1.683 33.118 31.823 -0.646 0.000 1.039 184 V HN 0.519 nan 8.190 nan 0.000 0.437 185 P HA 0.170 nan 4.420 nan 0.000 0.268 185 P C 0.253 177.204 177.300 -0.581 0.000 1.208 185 P CA 0.118 62.513 63.100 -1.175 0.000 0.777 185 P CB 0.441 31.398 31.700 -1.238 0.000 0.875 186 E N 0.299 120.328 120.200 -0.286 0.000 2.147 186 E HA -0.137 4.214 4.350 0.001 0.000 0.199 186 E C 0.563 177.110 176.600 -0.088 0.000 1.005 186 E CA 1.514 57.827 56.400 -0.146 0.000 0.810 186 E CB -0.344 29.292 29.700 -0.107 0.000 0.736 186 E HN 0.577 nan 8.360 nan 0.000 0.460 187 S N -3.040 112.621 115.700 -0.064 0.000 2.587 187 S HA 0.358 4.829 4.470 0.001 0.000 0.269 187 S C -2.557 172.147 174.600 0.174 0.000 1.154 187 S CA -1.428 56.804 58.200 0.053 0.000 0.824 187 S CB 1.663 64.851 63.200 -0.019 0.000 1.118 187 S HN -0.283 nan 8.310 nan 0.000 0.462 188 P HA -0.037 nan 4.420 nan 0.000 0.216 188 P C 1.638 178.835 177.300 -0.171 0.000 1.150 188 P CA 2.214 65.257 63.100 -0.094 0.000 0.837 188 P CB -0.246 31.248 31.700 -0.344 0.000 0.786 189 A N 0.185 122.895 122.820 -0.183 0.000 1.883 189 A HA -0.221 4.100 4.320 0.001 0.000 0.217 189 A C 2.341 179.841 177.584 -0.138 0.000 1.186 189 A CA 2.688 54.586 52.037 -0.232 0.000 0.624 189 A CB -1.615 17.372 19.000 -0.022 0.000 0.822 189 A HN 0.352 nan 8.150 nan 0.000 0.444 190 S N -1.317 114.327 115.700 -0.093 0.000 2.428 190 S HA -0.078 4.393 4.470 0.001 0.000 0.230 190 S C 1.725 176.408 174.600 0.138 0.000 1.014 190 S CA 1.049 59.180 58.200 -0.114 0.000 0.957 190 S CB -0.671 62.185 63.200 -0.573 0.000 0.784 190 S HN 0.526 nan 8.310 nan 0.000 0.499 191 F N 2.843 122.818 119.950 0.043 0.000 2.069 191 F HA -0.002 4.526 4.527 0.001 0.000 0.298 191 F C 1.846 177.732 175.800 0.144 0.000 1.113 191 F CA 1.283 59.369 58.000 0.144 0.000 1.214 191 F CB -0.491 38.566 39.000 0.095 0.000 0.978 191 F HN 0.110 nan 8.300 nan 0.000 0.474 192 L N 0.089 121.142 121.223 -0.283 0.000 2.056 192 L HA -0.215 4.126 4.340 0.001 0.000 0.207 192 L C 2.290 179.044 176.870 -0.192 0.000 1.078 192 L CA 1.608 56.151 54.840 -0.495 0.000 0.749 192 L CB -1.061 40.162 42.059 -1.393 0.000 0.901 192 L HN 0.253 nan 8.230 nan 0.000 0.433 193 N N 0.527 119.193 118.700 -0.057 0.000 2.021 193 N HA -0.315 4.426 4.740 0.001 0.000 0.198 193 N C 1.814 177.368 175.510 0.073 0.000 1.041 193 N CA 1.852 54.998 53.050 0.159 0.000 0.862 193 N CB -0.367 38.285 38.487 0.275 0.000 1.048 193 N HN 0.222 nan 8.380 nan 0.000 0.427 194 F N 0.372 120.247 119.950 -0.125 0.000 2.126 194 F HA -0.125 4.402 4.527 0.001 0.000 0.299 194 F C 2.051 177.722 175.800 -0.216 0.000 1.096 194 F CA 1.171 58.979 58.000 -0.320 0.000 1.255 194 F CB -0.605 38.342 39.000 -0.087 0.000 0.997 194 F HN 0.223 nan 8.300 nan 0.000 0.479 195 L N -0.409 120.722 121.223 -0.153 0.000 2.046 195 L HA -0.192 4.149 4.340 0.001 0.000 0.208 195 L C 2.008 178.689 176.870 -0.314 0.000 1.077 195 L CA 1.942 56.615 54.840 -0.279 0.000 0.747 195 L CB -1.285 40.456 42.059 -0.530 0.000 0.896 195 L HN 0.114 nan 8.230 nan 0.000 0.432 196 F N -0.064 119.711 119.950 -0.292 0.000 2.259 196 F HA -0.093 4.435 4.527 0.001 0.000 0.298 196 F C 2.466 178.129 175.800 -0.228 0.000 1.088 196 F CA 1.082 58.944 58.000 -0.229 0.000 1.358 196 F CB -0.580 38.327 39.000 -0.156 0.000 1.040 196 F HN 0.022 nan 8.300 nan 0.000 0.505 197 K N 0.354 120.681 120.400 -0.122 0.000 2.063 197 K HA -0.154 4.167 4.320 0.001 0.000 0.208 197 K C 2.118 178.498 176.600 -0.367 0.000 1.048 197 K CA 1.461 57.638 56.287 -0.184 0.000 0.928 197 K CB -0.651 31.699 32.500 -0.251 0.000 0.713 197 K HN 0.146 nan 8.250 nan 0.000 0.442 198 V N 0.865 120.349 119.914 -0.716 0.000 2.307 198 V HA -0.230 3.890 4.120 0.001 0.000 0.245 198 V C 2.430 178.199 176.094 -0.543 0.000 1.045 198 V CA 1.614 63.286 62.300 -1.047 0.000 1.024 198 V CB -0.473 30.816 31.823 -0.890 0.000 0.651 198 V HN 0.305 nan 8.190 nan 0.000 0.449 199 R N -0.167 120.086 120.500 -0.411 0.000 2.083 199 R HA -0.157 4.183 4.340 0.001 0.000 0.237 199 R C 2.419 178.607 176.300 -0.186 0.000 1.137 199 R CA 1.625 57.536 56.100 -0.314 0.000 0.951 199 R CB -0.340 29.681 30.300 -0.466 0.000 0.851 199 R HN 0.557 nan 8.270 nan 0.000 0.434 200 E N 0.414 120.528 120.200 -0.143 0.000 2.118 200 E HA -0.178 4.172 4.350 0.001 0.000 0.195 200 E C 1.890 178.486 176.600 -0.006 0.000 0.992 200 E CA 1.684 58.061 56.400 -0.038 0.000 0.804 200 E CB -0.203 29.497 29.700 0.000 0.000 0.741 200 E HN 0.346 nan 8.360 nan 0.000 0.458 201 S N -0.428 115.262 115.700 -0.017 0.000 2.584 201 S HA -0.013 4.458 4.470 0.001 0.000 0.240 201 S C 1.633 176.266 174.600 0.054 0.000 0.975 201 S CA 1.053 59.291 58.200 0.063 0.000 0.949 201 S CB -0.234 63.069 63.200 0.172 0.000 0.761 201 S HN 0.386 nan 8.310 nan 0.000 0.536 202 G N 0.245 109.058 108.800 0.022 0.000 2.184 202 G HA2 -0.310 3.651 3.960 0.001 0.000 0.264 202 G HA3 -0.310 3.651 3.960 0.001 0.000 0.264 202 G C 0.905 175.864 174.900 0.098 0.000 0.975 202 G CA 0.514 45.655 45.100 0.069 0.000 0.642 202 G HN 0.691 nan 8.290 nan 0.000 0.536 203 S N -0.297 115.407 115.700 0.008 0.000 2.489 203 S HA 0.196 4.667 4.470 0.001 0.000 0.228 203 S C 1.750 176.375 174.600 0.042 0.000 0.995 203 S CA 0.737 58.937 58.200 0.001 0.000 0.934 203 S CB -0.011 63.180 63.200 -0.015 0.000 0.771 203 S HN 0.481 nan 8.310 nan 0.000 0.522 204 L N 2.191 123.409 121.223 -0.008 0.000 2.672 204 L HA 0.227 4.568 4.340 0.001 0.000 0.236 204 L C 0.665 177.510 176.870 -0.043 0.000 1.186 204 L CA -0.146 54.670 54.840 -0.040 0.000 0.977 204 L CB -0.257 41.750 42.059 -0.088 0.000 1.203 204 L HN 0.169 nan 8.230 nan 0.000 0.448 205 S N -0.268 115.452 115.700 0.033 0.000 2.669 205 S HA 0.355 4.826 4.470 0.001 0.000 0.315 205 S C -1.497 173.028 174.600 -0.125 0.000 1.106 205 S CA -1.382 56.796 58.200 -0.036 0.000 1.107 205 S CB 1.443 64.647 63.200 0.006 0.000 0.990 205 S HN -0.051 nan 8.310 nan 0.000 0.471 206 P HA -0.212 nan 4.420 nan 0.000 0.225 206 P C 1.200 178.395 177.300 -0.176 0.000 1.141 206 P CA 1.057 64.076 63.100 -0.135 0.000 0.774 206 P CB 0.026 31.660 31.700 -0.110 0.000 0.760 207 E N 0.478 120.517 120.200 -0.269 0.000 2.265 207 E HA -0.191 4.160 4.350 0.001 0.000 0.196 207 E C 0.003 176.334 176.600 -0.449 0.000 0.996 207 E CA 0.689 56.878 56.400 -0.352 0.000 0.832 207 E CB -0.883 28.581 29.700 -0.393 0.000 0.756 207 E HN 0.433 nan 8.360 nan 0.000 0.491 208 H N 0.047 119.078 119.070 -0.064 0.000 2.495 208 H HA 0.475 5.031 4.556 0.001 0.000 0.350 208 H C 0.766 176.042 175.328 -0.086 0.000 1.202 208 H CA -0.430 55.574 56.048 -0.073 0.000 1.322 208 H CB 1.137 30.862 29.762 -0.062 0.000 1.544 208 H HN 0.184 nan 8.280 nan 0.000 0.565 209 G N 0.739 109.566 108.800 0.045 0.000 2.750 209 G HA2 0.067 4.028 3.960 0.001 0.000 0.250 209 G HA3 0.067 4.028 3.960 0.001 0.000 0.250 209 G C -2.254 172.630 174.900 -0.026 0.000 1.230 209 G CA -0.941 44.144 45.100 -0.025 0.000 0.883 209 G HN 0.413 nan 8.290 nan 0.000 0.573 210 P HA 0.077 nan 4.420 nan 0.000 0.266 210 P C 0.369 177.643 177.300 -0.044 0.000 1.195 210 P CA -0.343 62.707 63.100 -0.082 0.000 0.768 210 P CB 0.846 32.492 31.700 -0.090 0.000 0.838 211 V N 4.789 124.691 119.914 -0.019 0.000 2.694 211 V HA -0.067 4.053 4.120 0.001 0.000 0.306 211 V C 0.165 176.288 176.094 0.049 0.000 1.054 211 V CA 0.253 62.575 62.300 0.037 0.000 1.161 211 V CB 0.497 32.375 31.823 0.091 0.000 0.916 211 V HN 0.191 nan 8.190 nan 0.000 0.490 212 V N 7.866 127.783 119.914 0.005 0.000 2.455 212 V HA 0.232 4.353 4.120 0.001 0.000 0.273 212 V C 0.119 176.238 176.094 0.042 0.000 1.045 212 V CA -0.182 62.110 62.300 -0.014 0.000 0.976 212 V CB 1.196 32.935 31.823 -0.140 0.000 0.993 212 V HN 0.633 nan 8.190 nan 0.000 0.475 213 V N 6.136 126.072 119.914 0.037 0.000 2.384 213 V HA 0.517 4.638 4.120 0.001 0.000 0.287 213 V C -0.281 175.814 176.094 0.002 0.000 1.020 213 V CA -0.591 61.678 62.300 -0.051 0.000 0.850 213 V CB 1.319 33.102 31.823 -0.067 0.000 0.987 213 V HN 1.141 nan 8.190 nan 0.000 0.436 214 H N 2.651 121.651 119.070 -0.118 0.000 2.865 214 H HA 0.853 5.410 4.556 0.001 0.000 0.372 214 H C -0.083 175.138 175.328 -0.178 0.000 1.173 214 H CA -0.495 55.479 56.048 -0.123 0.000 1.147 214 H CB 1.638 31.344 29.762 -0.094 0.000 1.805 214 H HN 0.715 nan 8.280 nan 0.000 0.553 215 C N 0.117 119.349 119.300 -0.114 0.000 4.212 215 C HA 0.583 5.043 4.460 0.001 0.000 0.235 215 C C 2.073 177.090 174.990 0.046 0.000 3.607 215 C CA 0.081 58.985 59.018 -0.190 0.000 1.820 215 C CB 0.836 28.367 27.740 -0.347 0.000 4.340 215 C HN 0.860 nan 8.230 nan 0.000 0.498 216 S N 0.214 115.903 115.700 -0.019 0.000 2.377 216 S HA 0.100 4.571 4.470 0.001 0.000 0.223 216 S C 1.820 176.519 174.600 0.164 0.000 1.030 216 S CA 1.565 59.822 58.200 0.094 0.000 0.970 216 S CB -0.656 62.617 63.200 0.123 0.000 0.830 216 S HN 1.024 nan 8.310 nan 0.000 0.473 217 A N -0.470 122.449 122.820 0.166 0.000 2.115 217 A HA 0.532 4.852 4.320 0.001 0.000 0.211 217 A C 1.618 179.240 177.584 0.064 0.000 1.169 217 A CA 0.904 53.075 52.037 0.223 0.000 0.787 217 A CB -0.675 18.405 19.000 0.132 0.000 0.858 217 A HN 1.342 nan 8.150 nan 0.000 0.474 218 G N -0.368 108.428 108.800 -0.006 0.000 2.137 218 G HA2 -0.265 3.695 3.960 0.001 0.000 0.237 218 G HA3 -0.265 3.695 3.960 0.001 0.000 0.237 218 G C 0.664 175.533 174.900 -0.052 0.000 1.002 218 G CA 0.839 45.923 45.100 -0.027 0.000 0.702 218 G HN 1.330 nan 8.290 nan 0.000 0.515 219 I N -4.766 115.756 120.570 -0.079 0.000 4.193 219 I HA 0.480 4.651 4.170 0.001 0.000 0.287 219 I C 1.918 177.984 176.117 -0.085 0.000 1.175 219 I CA 0.933 62.197 61.300 -0.059 0.000 1.320 219 I CB -0.391 37.595 38.000 -0.023 0.000 1.523 219 I HN 0.049 nan 8.210 nan 0.000 0.450 220 G N 1.652 110.351 108.800 -0.170 0.000 2.551 220 G HA2 -0.007 3.954 3.960 0.001 0.000 0.214 220 G HA3 -0.007 3.954 3.960 0.001 0.000 0.214 220 G C 1.641 176.395 174.900 -0.244 0.000 1.250 220 G CA 0.554 45.543 45.100 -0.185 0.000 0.825 220 G HN 0.203 nan 8.290 nan 0.000 0.549 221 R N 0.522 120.729 120.500 -0.488 0.000 2.083 221 R HA -0.073 4.267 4.340 0.001 0.000 0.237 221 R C 3.010 178.996 176.300 -0.522 0.000 1.137 221 R CA 1.680 57.262 56.100 -0.862 0.000 0.951 221 R CB -0.503 28.950 30.300 -1.412 0.000 0.851 221 R HN 0.316 nan 8.270 nan 0.000 0.434 222 S N 0.016 115.512 115.700 -0.340 0.000 2.370 222 S HA -0.124 4.346 4.470 0.001 0.000 0.226 222 S C 2.047 176.635 174.600 -0.020 0.000 1.033 222 S CA 1.329 59.439 58.200 -0.149 0.000 1.011 222 S CB -0.473 62.646 63.200 -0.135 0.000 0.852 222 S HN 0.638 nan 8.310 nan 0.000 0.457 223 G N 1.343 110.119 108.800 -0.039 0.000 2.408 223 G HA2 -0.166 3.795 3.960 0.001 0.000 0.217 223 G HA3 -0.166 3.795 3.960 0.001 0.000 0.217 223 G C 1.445 176.376 174.900 0.052 0.000 1.150 223 G CA 1.395 46.499 45.100 0.007 0.000 0.776 223 G HN 0.489 nan 8.290 nan 0.000 0.542 224 T N 0.892 115.499 114.554 0.088 0.000 2.684 224 T HA -0.165 4.186 4.350 0.001 0.000 0.267 224 T C 1.923 176.750 174.700 0.211 0.000 1.036 224 T CA 1.261 63.457 62.100 0.160 0.000 1.148 224 T CB -0.344 68.700 68.868 0.295 0.000 0.863 224 T HN 0.254 nan 8.240 nan 0.000 0.436 225 F N 1.516 121.608 119.950 0.237 0.000 2.069 225 F HA -0.209 4.319 4.527 0.001 0.000 0.298 225 F C 2.487 178.374 175.800 0.145 0.000 1.113 225 F CA 1.061 59.294 58.000 0.389 0.000 1.214 225 F CB -0.771 38.422 39.000 0.322 0.000 0.978 225 F HN 0.176 nan 8.300 nan 0.000 0.474 226 C N 0.188 119.496 119.300 0.012 0.000 2.429 226 C HA -0.128 4.332 4.460 0.001 0.000 0.277 226 C C 2.623 177.488 174.990 -0.209 0.000 1.262 226 C CA 0.772 59.560 59.018 -0.383 0.000 1.733 226 C CB -1.538 25.818 27.740 -0.639 0.000 2.010 226 C HN 0.673 nan 8.230 nan 0.000 0.483 227 L N 2.323 123.497 121.223 -0.081 0.000 1.970 227 L HA -0.104 4.237 4.340 0.001 0.000 0.212 227 L C 2.652 179.495 176.870 -0.044 0.000 1.071 227 L CA 2.587 57.408 54.840 -0.031 0.000 0.751 227 L CB -1.150 40.916 42.059 0.010 0.000 0.889 227 L HN 0.270 nan 8.230 nan 0.000 0.432 228 A N -0.879 121.910 122.820 -0.051 0.000 1.917 228 A HA -0.328 3.992 4.320 0.001 0.000 0.219 228 A C 2.100 179.665 177.584 -0.033 0.000 1.182 228 A CA 2.176 54.192 52.037 -0.034 0.000 0.633 228 A CB -1.181 17.830 19.000 0.018 0.000 0.819 228 A HN 0.661 nan 8.150 nan 0.000 0.448 229 D N -1.303 119.029 120.400 -0.113 0.000 2.117 229 D HA -0.101 4.540 4.640 0.001 0.000 0.198 229 D C 1.958 178.251 176.300 -0.011 0.000 0.982 229 D CA 1.954 55.879 54.000 -0.126 0.000 0.828 229 D CB -0.192 40.473 40.800 -0.226 0.000 0.967 229 D HN 0.355 nan 8.370 nan 0.000 0.464 230 T N -0.895 113.688 114.554 0.047 0.000 2.777 230 T HA -0.145 4.205 4.350 0.001 0.000 0.266 230 T C 2.228 176.950 174.700 0.036 0.000 1.040 230 T CA 1.115 63.264 62.100 0.082 0.000 1.141 230 T CB -0.698 68.246 68.868 0.125 0.000 0.868 230 T HN 0.284 nan 8.240 nan 0.000 0.444 231 C N 1.073 120.380 119.300 0.011 0.000 2.398 231 C HA -0.035 4.425 4.460 0.001 0.000 0.276 231 C C 2.705 177.703 174.990 0.013 0.000 1.222 231 C CA 0.600 59.617 59.018 -0.003 0.000 1.746 231 C CB -1.401 26.314 27.740 -0.042 0.000 2.039 231 C HN 0.520 nan 8.230 nan 0.000 0.470 232 L N -0.180 121.056 121.223 0.022 0.000 2.056 232 L HA -0.142 4.199 4.340 0.001 0.000 0.207 232 L C 2.605 179.506 176.870 0.051 0.000 1.078 232 L CA 1.039 55.915 54.840 0.059 0.000 0.749 232 L CB -0.675 41.435 42.059 0.086 0.000 0.901 232 L HN 0.407 nan 8.230 nan 0.000 0.433 233 L N -0.512 120.724 121.223 0.020 0.000 2.012 233 L HA -0.282 4.059 4.340 0.001 0.000 0.210 233 L C 2.616 179.499 176.870 0.022 0.000 1.073 233 L CA 1.392 56.240 54.840 0.013 0.000 0.748 233 L CB -0.130 41.927 42.059 -0.002 0.000 0.891 233 L HN 0.252 nan 8.230 nan 0.000 0.431 234 L N -0.529 120.708 121.223 0.024 0.000 2.012 234 L HA -0.295 4.046 4.340 0.001 0.000 0.210 234 L C 2.538 179.425 176.870 0.027 0.000 1.073 234 L CA 2.043 56.897 54.840 0.024 0.000 0.748 234 L CB -0.800 41.275 42.059 0.026 0.000 0.891 234 L HN 0.341 nan 8.230 nan 0.000 0.431 235 M N -1.298 118.322 119.600 0.033 0.000 2.213 235 M HA -0.230 4.251 4.480 0.001 0.000 0.263 235 M C 1.778 178.106 176.300 0.045 0.000 1.062 235 M CA 1.832 57.155 55.300 0.039 0.000 1.105 235 M CB -0.206 32.423 32.600 0.047 0.000 1.385 235 M HN 0.184 nan 8.290 nan 0.000 0.417 236 D N 0.872 121.304 120.400 0.054 0.000 2.117 236 D HA -0.178 4.463 4.640 0.001 0.000 0.197 236 D C 1.808 178.128 176.300 0.033 0.000 0.987 236 D CA 1.643 55.677 54.000 0.056 0.000 0.829 236 D CB -0.096 40.744 40.800 0.067 0.000 0.961 236 D HN 0.588 nan 8.370 nan 0.000 0.460 237 K N 0.248 120.662 120.400 0.024 0.000 2.209 237 K HA -0.111 4.209 4.320 0.001 0.000 0.204 237 K C 1.743 178.351 176.600 0.014 0.000 1.048 237 K CA 1.001 57.297 56.287 0.015 0.000 0.940 237 K CB -0.145 32.360 32.500 0.009 0.000 0.729 237 K HN 0.213 nan 8.250 nan 0.000 0.451 238 R N -0.095 120.415 120.500 0.018 0.000 2.419 238 R HA 0.216 4.556 4.340 0.001 0.000 0.235 238 R C -0.075 176.234 176.300 0.015 0.000 0.899 238 R CA -0.546 55.563 56.100 0.015 0.000 1.048 238 R CB 0.205 30.515 30.300 0.016 0.000 1.182 238 R HN -0.161 nan 8.270 nan 0.000 0.544 239 K N 1.812 122.224 120.400 0.020 0.000 3.096 239 K HA -0.162 4.159 4.320 0.001 0.000 0.266 239 K C -0.862 175.749 176.600 0.019 0.000 1.043 239 K CA 1.193 57.492 56.287 0.020 0.000 0.758 239 K CB -1.489 31.017 32.500 0.010 0.000 1.260 239 K HN 0.461 nan 8.250 nan 0.000 0.481 240 D N -0.363 120.051 120.400 0.023 0.000 2.378 240 D HA 0.284 4.924 4.640 0.001 0.000 0.265 240 D C -1.799 174.516 176.300 0.026 0.000 1.229 240 D CA -2.267 51.746 54.000 0.022 0.000 0.914 240 D CB 1.334 42.146 40.800 0.019 0.000 1.140 240 D HN -0.151 nan 8.370 nan 0.000 0.516 241 P HA -0.094 nan 4.420 nan 0.000 0.217 241 P C 1.001 178.317 177.300 0.027 0.000 1.148 241 P CA 0.873 63.991 63.100 0.029 0.000 0.828 241 P CB 0.395 32.113 31.700 0.031 0.000 0.783 242 S N -1.078 114.639 115.700 0.028 0.000 2.562 242 S HA -0.030 4.441 4.470 0.001 0.000 0.221 242 S C 1.791 176.408 174.600 0.029 0.000 0.975 242 S CA 0.880 59.098 58.200 0.031 0.000 0.918 242 S CB -0.705 62.513 63.200 0.030 0.000 0.772 242 S HN 0.297 nan 8.310 nan 0.000 0.531 243 S N 0.924 116.639 115.700 0.025 0.000 2.522 243 S HA 0.081 4.551 4.470 0.001 0.000 0.227 243 S C 0.745 175.360 174.600 0.025 0.000 0.986 243 S CA -0.111 58.104 58.200 0.025 0.000 0.929 243 S CB -0.451 62.762 63.200 0.023 0.000 0.769 243 S HN 0.315 nan 8.310 nan 0.000 0.529 244 V N 2.261 122.188 119.914 0.021 0.000 2.432 244 V HA 0.393 4.513 4.120 0.001 0.000 0.271 244 V C -0.844 175.256 176.094 0.011 0.000 1.046 244 V CA -0.626 61.682 62.300 0.013 0.000 0.945 244 V CB 1.017 32.841 31.823 0.001 0.000 0.992 244 V HN 0.249 nan 8.190 nan 0.000 0.471 245 D N 5.562 125.973 120.400 0.018 0.000 2.428 245 D HA 0.314 4.955 4.640 0.001 0.000 0.221 245 D C 1.076 177.382 176.300 0.010 0.000 1.123 245 D CA -0.139 53.877 54.000 0.027 0.000 0.869 245 D CB 1.284 42.110 40.800 0.044 0.000 1.032 245 D HN 0.624 nan 8.370 nan 0.000 0.506 246 I N 3.135 123.677 120.570 -0.045 0.000 2.142 246 I HA -0.290 3.880 4.170 0.001 0.000 0.240 246 I C 2.280 178.409 176.117 0.021 0.000 1.078 246 I CA 0.946 62.180 61.300 -0.110 0.000 1.343 246 I CB -0.018 37.705 38.000 -0.463 0.000 1.046 246 I HN 0.302 nan 8.210 nan 0.000 0.405 247 K N 0.860 121.325 120.400 0.109 0.000 2.044 247 K HA -0.260 4.060 4.320 0.001 0.000 0.210 247 K C 2.195 178.862 176.600 0.111 0.000 1.049 247 K CA 1.601 57.981 56.287 0.156 0.000 0.927 247 K CB -0.262 32.346 32.500 0.179 0.000 0.713 247 K HN 0.204 nan 8.250 nan 0.000 0.443 248 K N 1.150 121.604 120.400 0.089 0.000 2.147 248 K HA -0.123 4.198 4.320 0.001 0.000 0.205 248 K C 2.109 178.762 176.600 0.088 0.000 1.049 248 K CA 1.077 57.412 56.287 0.080 0.000 0.936 248 K CB -0.016 32.525 32.500 0.067 0.000 0.722 248 K HN 0.102 nan 8.250 nan 0.000 0.446 249 V N 0.794 120.754 119.914 0.077 0.000 2.453 249 V HA -0.161 3.960 4.120 0.001 0.000 0.247 249 V C 1.927 178.088 176.094 0.111 0.000 1.048 249 V CA 1.340 63.693 62.300 0.089 0.000 1.049 249 V CB -0.271 31.592 31.823 0.066 0.000 0.672 249 V HN 0.336 nan 8.190 nan 0.000 0.457 250 L N -0.179 121.107 121.223 0.105 0.000 2.079 250 L HA -0.097 4.243 4.340 0.001 0.000 0.210 250 L C 2.249 179.204 176.870 0.142 0.000 1.081 250 L CA 2.129 57.044 54.840 0.126 0.000 0.752 250 L CB -0.880 41.264 42.059 0.142 0.000 0.896 250 L HN 0.337 nan 8.230 nan 0.000 0.433 251 L N -0.631 120.667 121.223 0.126 0.000 2.056 251 L HA -0.191 4.149 4.340 0.001 0.000 0.207 251 L C 2.240 179.201 176.870 0.151 0.000 1.078 251 L CA 1.790 56.701 54.840 0.118 0.000 0.749 251 L CB -1.232 40.880 42.059 0.087 0.000 0.901 251 L HN 0.346 nan 8.230 nan 0.000 0.433 252 D N -1.337 119.166 120.400 0.170 0.000 2.123 252 D HA -0.223 4.418 4.640 0.001 0.000 0.196 252 D C 2.344 178.875 176.300 0.385 0.000 0.992 252 D CA 1.229 55.375 54.000 0.243 0.000 0.833 252 D CB 0.071 41.014 40.800 0.237 0.000 0.954 252 D HN 0.217 nan 8.370 nan 0.000 0.455 253 M N -0.236 119.559 119.600 0.324 0.000 2.175 253 M HA -0.071 4.410 4.480 0.001 0.000 0.264 253 M C 1.758 178.310 176.300 0.420 0.000 1.063 253 M CA 1.091 56.629 55.300 0.397 0.000 1.119 253 M CB -0.023 32.711 32.600 0.223 0.000 1.377 253 M HN -0.007 nan 8.290 nan 0.000 0.415 254 R N 0.494 121.167 120.500 0.288 0.000 2.316 254 R HA -0.040 4.301 4.340 0.001 0.000 0.202 254 R C 1.549 178.073 176.300 0.373 0.000 1.029 254 R CA 0.596 56.868 56.100 0.287 0.000 1.018 254 R CB -0.447 29.971 30.300 0.197 0.000 0.888 254 R HN 0.476 nan 8.270 nan 0.000 0.471 255 K N 0.134 120.696 120.400 0.270 0.000 2.209 255 K HA -0.093 4.228 4.320 0.001 0.000 0.204 255 K C 1.083 177.759 176.600 0.127 0.000 1.048 255 K CA 1.329 57.708 56.287 0.152 0.000 0.940 255 K CB -0.023 32.319 32.500 -0.262 0.000 0.729 255 K HN 0.160 nan 8.250 nan 0.000 0.451 256 F N -0.395 119.825 119.950 0.451 0.000 2.694 256 F HA 0.233 4.760 4.527 0.001 0.000 0.292 256 F C 0.774 176.712 175.800 0.230 0.000 1.121 256 F CA -0.397 57.801 58.000 0.330 0.000 1.352 256 F CB 0.587 39.697 39.000 0.182 0.000 1.107 256 F HN -0.220 nan 8.300 nan 0.000 0.597 257 R N 1.241 121.940 120.500 0.331 0.000 2.584 257 R HA 0.429 4.770 4.340 0.001 0.000 0.276 257 R C -0.714 175.522 176.300 -0.106 0.000 1.046 257 R CA -0.794 55.248 56.100 -0.097 0.000 0.906 257 R CB 1.543 31.817 30.300 -0.043 0.000 1.215 257 R HN 0.114 nan 8.270 nan 0.000 0.449 258 M N 2.070 121.400 119.600 -0.450 0.000 2.248 258 M HA 0.344 4.825 4.480 0.001 0.000 0.337 258 M C 0.834 177.120 176.300 -0.023 0.000 1.121 258 M CA 1.398 56.624 55.300 -0.124 0.000 1.155 258 M CB 0.714 33.211 32.600 -0.170 0.000 1.514 258 M HN 0.835 nan 8.290 nan 0.000 0.452 259 G N 2.336 111.162 108.800 0.042 0.000 2.162 259 G HA2 -0.215 3.746 3.960 0.001 0.000 0.260 259 G HA3 -0.215 3.746 3.960 0.001 0.000 0.260 259 G C -0.099 174.849 174.900 0.080 0.000 0.976 259 G CA 0.090 45.222 45.100 0.054 0.000 0.655 259 G HN 0.776 nan 8.290 nan 0.000 0.533 260 L N 1.205 122.478 121.223 0.082 0.000 2.562 260 L HA 0.400 4.740 4.340 0.001 0.000 0.271 260 L C 1.231 178.182 176.870 0.135 0.000 1.167 260 L CA 0.061 54.953 54.840 0.085 0.000 0.917 260 L CB -0.030 42.083 42.059 0.090 0.000 1.187 260 L HN 0.346 nan 8.230 nan 0.000 0.482 261 I N 3.056 123.694 120.570 0.114 0.000 8.043 261 I HA -0.233 3.937 4.170 0.001 0.000 0.126 261 I C 0.548 176.810 176.117 0.241 0.000 1.850 261 I CA 0.025 61.417 61.300 0.154 0.000 2.037 261 I CB -0.354 37.770 38.000 0.205 0.000 3.759 261 I HN 0.804 nan 8.210 nan 0.000 0.169 262 Q N 2.767 122.647 119.800 0.134 0.000 2.396 262 Q HA 0.121 4.462 4.340 0.001 0.000 0.209 262 Q C 0.935 177.027 176.000 0.152 0.000 0.906 262 Q CA 1.517 57.459 55.803 0.233 0.000 0.927 262 Q CB 1.002 29.884 28.738 0.239 0.000 1.069 262 Q HN 0.889 nan 8.270 nan 0.000 0.523 263 T N -5.212 109.226 114.554 -0.194 0.000 2.864 263 T HA 0.640 4.990 4.350 0.001 0.000 0.299 263 T C 0.641 174.768 174.700 -0.955 0.000 1.166 263 T CA -0.181 61.625 62.100 -0.491 0.000 1.007 263 T CB 1.591 70.384 68.868 -0.125 0.000 1.219 263 T HN -0.105 nan 8.240 nan 0.000 0.506 264 A N 0.412 122.768 122.820 -0.773 0.000 2.015 264 A HA 0.045 4.366 4.320 0.001 0.000 0.219 264 A C 1.843 179.298 177.584 -0.215 0.000 1.163 264 A CA 1.931 53.727 52.037 -0.402 0.000 0.646 264 A CB -1.094 17.893 19.000 -0.021 0.000 0.806 264 A HN 0.923 nan 8.150 nan 0.000 0.448 265 D N -0.855 119.426 120.400 -0.200 0.000 2.194 265 D HA -0.074 4.567 4.640 0.001 0.000 0.204 265 D C 2.122 178.347 176.300 -0.126 0.000 0.964 265 D CA 0.969 54.855 54.000 -0.189 0.000 0.846 265 D CB -0.114 40.612 40.800 -0.123 0.000 0.962 265 D HN 0.552 nan 8.370 nan 0.000 0.490 266 Q N -0.420 119.324 119.800 -0.093 0.000 2.084 266 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 266 Q C 2.065 178.083 176.000 0.031 0.000 0.978 266 Q CA 0.830 56.633 55.803 -0.001 0.000 0.844 266 Q CB -0.110 28.638 28.738 0.017 0.000 0.898 266 Q HN 0.277 nan 8.270 nan 0.000 0.426 267 L N 1.018 122.226 121.223 -0.024 0.000 2.012 267 L HA -0.231 4.109 4.340 0.001 0.000 0.210 267 L C 2.376 179.285 176.870 0.066 0.000 1.073 267 L CA 1.887 56.807 54.840 0.134 0.000 0.748 267 L CB -0.404 41.830 42.059 0.292 0.000 0.891 267 L HN 0.064 nan 8.230 nan 0.000 0.431 268 R N -1.569 118.724 120.500 -0.346 0.000 2.096 268 R HA -0.246 4.094 4.340 0.001 0.000 0.235 268 R C 2.377 178.527 176.300 -0.251 0.000 1.127 268 R CA 1.938 57.521 56.100 -0.861 0.000 0.968 268 R CB -0.581 28.933 30.300 -1.310 0.000 0.861 268 R HN 0.448 nan 8.270 nan 0.000 0.440 269 F N 1.172 120.965 119.950 -0.262 0.000 2.171 269 F HA -0.170 4.358 4.527 0.001 0.000 0.300 269 F C 2.179 177.846 175.800 -0.221 0.000 1.090 269 F CA 1.812 59.667 58.000 -0.242 0.000 1.293 269 F CB -0.181 38.644 39.000 -0.292 0.000 1.013 269 F HN -0.013 nan 8.300 nan 0.000 0.486 270 S N -0.354 115.288 115.700 -0.098 0.000 2.374 270 S HA -0.259 4.211 4.470 0.001 0.000 0.227 270 S C 1.746 176.237 174.600 -0.182 0.000 1.037 270 S CA 1.682 59.788 58.200 -0.158 0.000 1.024 270 S CB -0.869 62.334 63.200 0.005 0.000 0.861 270 S HN 0.475 nan 8.310 nan 0.000 0.456 271 Y N 1.227 121.443 120.300 -0.140 0.000 2.114 271 Y HA -0.101 4.449 4.550 0.001 0.000 0.284 271 Y C 2.273 177.969 175.900 -0.340 0.000 1.143 271 Y CA 0.774 58.825 58.100 -0.081 0.000 1.135 271 Y CB -0.699 37.901 38.460 0.233 0.000 0.980 271 Y HN 0.118 nan 8.280 nan 0.000 0.499 272 L N -0.254 120.765 121.223 -0.340 0.000 2.013 272 L HA -0.298 4.043 4.340 0.001 0.000 0.212 272 L C 2.546 179.095 176.870 -0.535 0.000 1.073 272 L CA 2.077 56.584 54.840 -0.554 0.000 0.753 272 L CB -1.662 40.014 42.059 -0.638 0.000 0.890 272 L HN 0.250 nan 8.230 nan 0.000 0.432 273 A N -1.271 121.126 122.820 -0.706 0.000 1.865 273 A HA -0.176 4.145 4.320 0.001 0.000 0.217 273 A C 2.383 179.809 177.584 -0.262 0.000 1.191 273 A CA 2.158 53.875 52.037 -0.533 0.000 0.623 273 A CB -0.993 17.627 19.000 -0.633 0.000 0.826 273 A HN 0.238 nan 8.150 nan 0.000 0.444 274 V N -0.006 119.774 119.914 -0.223 0.000 2.427 274 V HA -0.229 3.892 4.120 0.001 0.000 0.248 274 V C 2.405 178.450 176.094 -0.083 0.000 1.051 274 V CA 1.896 64.126 62.300 -0.117 0.000 1.048 274 V CB -0.672 31.064 31.823 -0.145 0.000 0.666 274 V HN 0.555 nan 8.190 nan 0.000 0.456 275 I N 0.139 120.632 120.570 -0.129 0.000 2.286 275 I HA -0.220 3.951 4.170 0.001 0.000 0.248 275 I C 2.590 178.676 176.117 -0.051 0.000 1.115 275 I CA 1.614 62.859 61.300 -0.091 0.000 1.392 275 I CB -0.254 37.658 38.000 -0.147 0.000 1.065 275 I HN 0.334 nan 8.210 nan 0.000 0.418 276 E N 1.347 121.491 120.200 -0.093 0.000 2.047 276 E HA -0.135 4.215 4.350 0.001 0.000 0.191 276 E C 2.202 178.903 176.600 0.169 0.000 0.987 276 E CA 1.630 58.034 56.400 0.007 0.000 0.799 276 E CB -0.589 29.046 29.700 -0.109 0.000 0.752 276 E HN 0.351 nan 8.360 nan 0.000 0.449 277 G N 0.126 108.969 108.800 0.071 0.000 2.443 277 G HA2 -0.183 3.777 3.960 0.001 0.000 0.219 277 G HA3 -0.183 3.777 3.960 0.001 0.000 0.219 277 G C 1.656 176.757 174.900 0.335 0.000 1.131 277 G CA 0.827 46.075 45.100 0.246 0.000 0.775 277 G HN 0.433 nan 8.290 nan 0.000 0.547 278 A N 1.043 123.976 122.820 0.188 0.000 2.024 278 A HA -0.064 4.257 4.320 0.001 0.000 0.220 278 A C 2.278 179.960 177.584 0.163 0.000 1.164 278 A CA 1.953 54.086 52.037 0.160 0.000 0.643 278 A CB -0.321 18.728 19.000 0.082 0.000 0.806 278 A HN 0.431 nan 8.150 nan 0.000 0.451 279 K N -1.479 119.029 120.400 0.181 0.000 2.032 279 K HA -0.160 4.161 4.320 0.001 0.000 0.209 279 K C 1.785 178.435 176.600 0.083 0.000 1.048 279 K CA 1.668 58.026 56.287 0.118 0.000 0.927 279 K CB -0.403 32.169 32.500 0.120 0.000 0.712 279 K HN 0.504 nan 8.250 nan 0.000 0.441 280 F N 2.069 122.043 119.950 0.039 0.000 2.075 280 F HA -0.216 4.312 4.527 0.001 0.000 0.297 280 F C 1.917 177.761 175.800 0.074 0.000 1.113 280 F CA 1.285 59.277 58.000 -0.015 0.000 1.218 280 F CB -0.100 38.863 39.000 -0.062 0.000 0.984 280 F HN -0.126 nan 8.300 nan 0.000 0.472 281 I N 0.382 121.171 120.570 0.364 0.000 2.264 281 I HA -0.276 3.895 4.170 0.001 0.000 0.248 281 I C 1.953 178.092 176.117 0.037 0.000 1.111 281 I CA 1.237 62.673 61.300 0.226 0.000 1.382 281 I CB -1.330 36.816 38.000 0.242 0.000 1.060 281 I HN 0.264 nan 8.210 nan 0.000 0.418 282 M N -0.059 119.555 119.600 0.023 0.000 2.628 282 M HA 0.192 4.673 4.480 0.001 0.000 0.232 282 M C 1.451 177.702 176.300 -0.081 0.000 1.128 282 M CA 0.559 55.848 55.300 -0.018 0.000 1.040 282 M CB -1.009 31.596 32.600 0.008 0.000 1.608 282 M HN 0.452 nan 8.290 nan 0.000 0.507 283 G N 0.783 109.479 108.800 -0.173 0.000 2.163 283 G HA2 -0.200 3.760 3.960 0.001 0.000 0.213 283 G HA3 -0.200 3.760 3.960 0.001 0.000 0.213 283 G C -0.081 174.682 174.900 -0.227 0.000 0.991 283 G CA 0.059 45.030 45.100 -0.214 0.000 0.653 283 G HN 0.464 nan 8.290 nan 0.000 0.518 284 D N 1.131 121.398 120.400 -0.222 0.000 2.494 284 D HA 0.576 5.216 4.640 0.001 0.000 0.217 284 D C 1.541 177.645 176.300 -0.326 0.000 1.153 284 D CA 0.287 54.159 54.000 -0.212 0.000 0.954 284 D CB 0.276 40.995 40.800 -0.135 0.000 1.034 284 D HN 0.038 nan 8.370 nan 0.000 0.518 285 S N 0.989 116.456 115.700 -0.387 0.000 2.507 285 S HA -0.153 4.317 4.470 0.001 0.000 0.235 285 S C 2.049 176.536 174.600 -0.188 0.000 0.988 285 S CA 0.704 58.661 58.200 -0.405 0.000 0.944 285 S CB -0.138 62.875 63.200 -0.312 0.000 0.762 285 S HN 0.630 nan 8.310 nan 0.000 0.526 286 S N 2.170 117.754 115.700 -0.192 0.000 2.440 286 S HA -0.119 4.352 4.470 0.001 0.000 0.238 286 S C 2.001 176.432 174.600 -0.281 0.000 1.010 286 S CA 1.105 59.198 58.200 -0.178 0.000 0.972 286 S CB -0.835 62.285 63.200 -0.135 0.000 0.774 286 S HN 0.531 nan 8.310 nan 0.000 0.501 287 V N -0.168 119.511 119.914 -0.393 0.000 2.626 287 V HA -0.131 3.989 4.120 0.001 0.000 0.252 287 V C 2.639 177.950 176.094 -1.305 0.000 1.067 287 V CA 1.842 63.711 62.300 -0.719 0.000 1.081 287 V CB -1.523 29.873 31.823 -0.711 0.000 0.686 287 V HN 0.624 nan 8.190 nan 0.000 0.468 288 Q N 0.558 119.755 119.800 -1.004 0.000 2.045 288 Q HA -0.298 4.043 4.340 0.001 0.000 0.206 288 Q C 2.063 177.834 176.000 -0.382 0.000 0.991 288 Q CA 2.550 57.832 55.803 -0.868 0.000 0.851 288 Q CB -0.311 28.199 28.738 -0.379 0.000 0.911 288 Q HN 0.661 nan 8.270 nan 0.000 0.418 289 D N -0.077 120.175 120.400 -0.247 0.000 2.178 289 D HA -0.157 4.484 4.640 0.001 0.000 0.201 289 D C 1.900 178.139 176.300 -0.102 0.000 0.980 289 D CA 1.161 55.093 54.000 -0.115 0.000 0.842 289 D CB -0.053 40.699 40.800 -0.080 0.000 0.948 289 D HN 0.466 nan 8.370 nan 0.000 0.472 290 Q N -0.793 118.886 119.800 -0.202 0.000 2.172 290 Q HA -0.115 4.226 4.340 0.001 0.000 0.200 290 Q C 2.070 178.083 176.000 0.023 0.000 0.964 290 Q CA 0.649 56.386 55.803 -0.110 0.000 0.855 290 Q CB -0.014 28.633 28.738 -0.152 0.000 0.918 290 Q HN 0.384 nan 8.270 nan 0.000 0.444 291 W N 1.528 122.790 121.300 -0.065 0.000 2.358 291 W HA -0.101 4.559 4.660 0.001 0.000 0.303 291 W C 2.064 178.557 176.519 -0.043 0.000 1.208 291 W CA 0.685 57.985 57.345 -0.075 0.000 1.274 291 W CB -0.697 28.692 29.460 -0.117 0.000 1.138 291 W HN 0.164 nan 8.180 nan 0.000 0.515 292 K N 0.463 120.981 120.400 0.197 0.000 2.025 292 K HA -0.170 4.151 4.320 0.001 0.000 0.207 292 K C 1.892 178.552 176.600 0.100 0.000 1.049 292 K CA 1.475 57.859 56.287 0.161 0.000 0.933 292 K CB -0.056 32.519 32.500 0.124 0.000 0.714 292 K HN -0.159 nan 8.250 nan 0.000 0.438 293 E N 1.031 121.265 120.200 0.056 0.000 2.021 293 E HA -0.238 4.112 4.350 0.001 0.000 0.200 293 E C 2.046 178.594 176.600 -0.087 0.000 1.015 293 E CA 1.066 57.483 56.400 0.029 0.000 0.824 293 E CB -0.532 29.186 29.700 0.030 0.000 0.762 293 E HN 0.192 nan 8.360 nan 0.000 0.454 294 L N 1.531 122.691 121.223 -0.104 0.000 2.089 294 L HA -0.208 4.133 4.340 0.001 0.000 0.213 294 L C 2.596 179.093 176.870 -0.621 0.000 1.079 294 L CA 2.107 56.782 54.840 -0.275 0.000 0.758 294 L CB -1.362 40.663 42.059 -0.057 0.000 0.891 294 L HN 0.194 nan 8.230 nan 0.000 0.433 295 S N -1.707 113.828 115.700 -0.275 0.000 2.447 295 S HA -0.172 4.298 4.470 0.001 0.000 0.233 295 S C 0.594 175.113 174.600 -0.136 0.000 1.006 295 S CA 0.572 58.657 58.200 -0.191 0.000 0.957 295 S CB -0.818 62.468 63.200 0.143 0.000 0.773 295 S HN 0.676 nan 8.310 nan 0.000 0.507 296 H N 1.458 120.609 119.070 0.135 0.000 2.748 296 H HA -0.134 4.422 4.556 0.001 0.000 0.322 296 H C 0.995 176.440 175.328 0.195 0.000 1.208 296 H CA 0.688 56.812 56.048 0.127 0.000 1.151 296 H CB -2.170 27.637 29.762 0.075 0.000 1.505 296 H HN 0.852 nan 8.280 nan 0.000 0.429 297 E N -0.141 120.230 120.200 0.284 0.000 2.106 297 E HA -0.123 4.227 4.350 0.001 0.000 0.192 297 E C 0.521 177.177 176.600 0.094 0.000 0.984 297 E CA 1.138 57.703 56.400 0.276 0.000 0.806 297 E CB 0.277 30.129 29.700 0.255 0.000 0.750 297 E HN 0.528 nan 8.360 nan 0.000 0.458 298 D N 0.000 120.449 120.400 0.082 0.000 6.856 298 D HA 0.000 4.641 4.640 0.001 0.000 0.175 298 D CA 0.000 54.020 54.000 0.033 0.000 0.868 298 D CB 0.000 40.823 40.800 0.038 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683