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 3mom_1_B DATA FIRST_RESID 2 DATA SEQUENCE SISISYSTTY SGWTVADYLA DWSAYFGDVX XXXXXVVDGS NTGGFNPGPF DATA SEQUENCE DGSQYALKST ASDAAFIAGG DLHYTLFSNP SHTLWGKLDS IALGDTLTGG DATA SEQUENCE ASSGGYALDS QEVSFSNLGL DSPIAQGRDG TVHKVVYGLM SGDSSALQGQ DATA SEQUENCE IDALLKAVDP SLSINSTFDQ LAAAGVAHAT PA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.641 174.600 0.069 0.000 1.055 2 S CA 0.000 58.231 58.200 0.052 0.000 1.107 2 S CB 0.000 63.228 63.200 0.047 0.000 0.593 3 I N 1.804 122.418 120.570 0.074 0.000 2.775 3 I HA 0.376 4.551 4.170 0.010 0.000 0.290 3 I C -0.032 176.157 176.117 0.120 0.000 1.203 3 I CA 0.790 62.151 61.300 0.101 0.000 1.433 3 I CB 0.665 38.731 38.000 0.110 0.000 1.354 3 I HN 0.732 nan 8.210 nan 0.000 0.579 4 S N 7.300 123.085 115.700 0.140 0.000 2.526 4 S HA 0.721 5.197 4.470 0.010 0.000 0.293 4 S C -0.805 173.889 174.600 0.157 0.000 1.092 4 S CA -0.727 57.577 58.200 0.174 0.000 0.980 4 S CB 1.143 64.441 63.200 0.163 0.000 1.048 4 S HN 0.536 nan 8.310 nan 0.000 0.483 5 I N 2.890 123.561 120.570 0.169 0.000 2.569 5 I HA 0.353 4.529 4.170 0.010 0.000 0.290 5 I C -0.482 175.681 176.117 0.077 0.000 1.088 5 I CA -0.479 60.845 61.300 0.040 0.000 1.047 5 I CB 2.486 40.514 38.000 0.048 0.000 1.237 5 I HN 0.478 nan 8.210 nan 0.000 0.421 6 S N 5.143 120.795 115.700 -0.080 0.000 2.525 6 S HA 0.680 5.156 4.470 0.010 0.000 0.290 6 S C -1.191 173.292 174.600 -0.194 0.000 1.152 6 S CA -0.524 57.613 58.200 -0.104 0.000 1.072 6 S CB 1.165 64.279 63.200 -0.143 0.000 1.027 6 S HN 0.529 nan 8.310 nan 0.000 0.500 7 Y N -0.455 119.639 120.300 -0.345 0.000 2.362 7 Y HA 0.633 5.188 4.550 0.010 0.000 0.326 7 Y C -0.206 175.508 175.900 -0.310 0.000 1.083 7 Y CA -1.064 56.721 58.100 -0.524 0.000 1.073 7 Y CB 0.377 38.287 38.460 -0.916 0.000 1.211 7 Y HN 0.500 nan 8.280 nan 0.000 0.433 8 S N 2.475 118.028 115.700 -0.245 0.000 3.129 8 S HA -0.141 4.335 4.470 0.010 0.000 0.371 8 S C 1.527 176.098 174.600 -0.049 0.000 1.196 8 S CA 1.104 59.232 58.200 -0.119 0.000 0.989 8 S CB 0.138 63.356 63.200 0.031 0.000 0.695 8 S HN 1.095 nan 8.310 nan 0.000 0.499 9 T N 2.778 117.274 114.554 -0.096 0.000 2.737 9 T HA -0.176 4.179 4.350 0.010 0.000 0.269 9 T C 1.831 176.518 174.700 -0.023 0.000 1.040 9 T CA 1.978 64.065 62.100 -0.023 0.000 1.142 9 T CB -1.269 67.570 68.868 -0.049 0.000 0.861 9 T HN 0.713 nan 8.240 nan 0.000 0.456 10 T N 1.036 115.500 114.554 -0.150 0.000 2.755 10 T HA -0.194 4.162 4.350 0.010 0.000 0.266 10 T C 0.938 175.311 174.700 -0.544 0.000 1.041 10 T CA 1.856 63.723 62.100 -0.389 0.000 1.147 10 T CB -0.570 67.917 68.868 -0.635 0.000 0.847 10 T HN 0.697 nan 8.240 nan 0.000 0.478 11 Y N 0.123 120.382 120.300 -0.070 0.000 2.507 11 Y HA 0.403 4.958 4.550 0.010 0.000 0.254 11 Y C 2.303 178.293 175.900 0.150 0.000 1.171 11 Y CA -0.712 57.291 58.100 -0.161 0.000 1.238 11 Y CB -0.091 37.975 38.460 -0.656 0.000 1.148 11 Y HN 0.048 nan 8.280 nan 0.000 0.525 12 S N 0.294 116.163 115.700 0.282 0.000 2.381 12 S HA -0.256 4.219 4.470 0.010 0.000 0.230 12 S C 2.275 177.037 174.600 0.270 0.000 1.052 12 S CA 1.920 60.301 58.200 0.301 0.000 1.068 12 S CB -0.631 62.728 63.200 0.265 0.000 0.918 12 S HN 0.721 nan 8.310 nan 0.000 0.448 13 G N -1.060 107.931 108.800 0.319 0.000 2.939 13 G HA2 0.105 4.070 3.960 0.010 0.000 0.210 13 G HA3 0.105 4.070 3.960 0.010 0.000 0.210 13 G C -0.183 174.898 174.900 0.302 0.000 1.160 13 G CA -0.474 44.772 45.100 0.242 0.000 0.770 13 G HN 0.317 nan 8.290 nan 0.000 0.543 14 W N 2.040 123.477 121.300 0.229 0.000 2.202 14 W HA 0.437 5.103 4.660 0.010 0.000 0.332 14 W C 1.091 177.684 176.519 0.123 0.000 1.263 14 W CA -0.599 56.903 57.345 0.262 0.000 1.223 14 W CB 0.409 30.160 29.460 0.485 0.000 1.128 14 W HN -0.040 nan 8.180 nan 0.000 0.573 15 T N -1.459 113.241 114.554 0.244 0.000 2.882 15 T HA 0.214 4.570 4.350 0.010 0.000 0.287 15 T C 0.830 175.535 174.700 0.008 0.000 1.014 15 T CA -0.809 61.295 62.100 0.006 0.000 1.049 15 T CB 1.070 69.941 68.868 0.005 0.000 1.001 15 T HN 0.246 nan 8.240 nan 0.000 0.525 16 V N 1.995 121.748 119.914 -0.268 0.000 2.343 16 V HA -0.108 4.018 4.120 0.010 0.000 0.247 16 V C 3.102 179.274 176.094 0.130 0.000 1.051 16 V CA 2.081 64.302 62.300 -0.132 0.000 1.036 16 V CB -1.736 29.980 31.823 -0.177 0.000 0.654 16 V HN 1.090 nan 8.190 nan 0.000 0.451 17 A N 0.126 122.980 122.820 0.058 0.000 1.883 17 A HA -0.292 4.034 4.320 0.010 0.000 0.217 17 A C 2.028 179.703 177.584 0.151 0.000 1.186 17 A CA 2.283 54.365 52.037 0.074 0.000 0.624 17 A CB -0.716 18.303 19.000 0.031 0.000 0.822 17 A HN 0.517 nan 8.150 nan 0.000 0.444 18 D N -2.001 118.524 120.400 0.209 0.000 2.117 18 D HA -0.137 4.509 4.640 0.010 0.000 0.197 18 D C 1.714 178.326 176.300 0.521 0.000 0.987 18 D CA 1.569 55.756 54.000 0.311 0.000 0.829 18 D CB -0.411 40.549 40.800 0.267 0.000 0.961 18 D HN 0.610 nan 8.370 nan 0.000 0.460 19 Y N 1.170 121.773 120.300 0.506 0.000 2.163 19 Y HA -0.115 4.441 4.550 0.010 0.000 0.288 19 Y C 2.096 178.141 175.900 0.241 0.000 1.136 19 Y CA 1.325 59.644 58.100 0.363 0.000 1.147 19 Y CB -0.439 38.216 38.460 0.325 0.000 0.987 19 Y HN -0.087 nan 8.280 nan 0.000 0.509 20 L N -0.127 121.170 121.223 0.123 0.000 2.131 20 L HA -0.200 4.146 4.340 0.010 0.000 0.210 20 L C 2.782 179.684 176.870 0.053 0.000 1.092 20 L CA 1.050 55.911 54.840 0.036 0.000 0.759 20 L CB -0.932 41.180 42.059 0.089 0.000 0.903 20 L HN 0.379 nan 8.230 nan 0.000 0.435 21 A N -0.041 122.832 122.820 0.088 0.000 1.877 21 A HA -0.289 4.037 4.320 0.010 0.000 0.216 21 A C 1.981 179.617 177.584 0.087 0.000 1.186 21 A CA 2.224 54.312 52.037 0.085 0.000 0.620 21 A CB -0.666 18.392 19.000 0.096 0.000 0.822 21 A HN 0.391 nan 8.150 nan 0.000 0.443 22 D N -2.032 118.440 120.400 0.120 0.000 2.117 22 D HA -0.171 4.475 4.640 0.010 0.000 0.198 22 D C 1.613 177.929 176.300 0.027 0.000 0.982 22 D CA 1.299 55.373 54.000 0.123 0.000 0.828 22 D CB -0.254 40.723 40.800 0.296 0.000 0.967 22 D HN 0.609 nan 8.370 nan 0.000 0.464 23 W N 0.789 121.915 121.300 -0.290 0.000 2.338 23 W HA -0.171 4.495 4.660 0.009 0.000 0.304 23 W C 2.523 179.061 176.519 0.032 0.000 1.212 23 W CA 1.798 59.012 57.345 -0.218 0.000 1.264 23 W CB -0.386 28.746 29.460 -0.547 0.000 1.142 23 W HN -0.141 nan 8.180 nan 0.000 0.512 24 S N 0.067 115.821 115.700 0.091 0.000 2.368 24 S HA -0.153 4.323 4.470 0.010 0.000 0.224 24 S C 1.991 176.555 174.600 -0.059 0.000 1.029 24 S CA 1.405 59.599 58.200 -0.010 0.000 0.988 24 S CB -0.943 62.294 63.200 0.061 0.000 0.838 24 S HN 0.378 nan 8.310 nan 0.000 0.462 25 A N 0.618 123.432 122.820 -0.010 0.000 1.933 25 A HA -0.144 4.182 4.320 0.010 0.000 0.218 25 A C 1.940 179.516 177.584 -0.013 0.000 1.175 25 A CA 1.687 53.724 52.037 0.001 0.000 0.628 25 A CB -0.962 18.059 19.000 0.035 0.000 0.814 25 A HN 0.591 nan 8.150 nan 0.000 0.444 26 Y N -0.614 119.569 120.300 -0.195 0.000 2.097 26 Y HA -0.249 4.308 4.550 0.011 0.000 0.282 26 Y C 2.001 177.706 175.900 -0.325 0.000 1.152 26 Y CA 1.812 59.756 58.100 -0.259 0.000 1.136 26 Y CB -0.910 37.352 38.460 -0.331 0.000 0.975 26 Y HN 0.333 nan 8.280 nan 0.000 0.498 27 F N 0.557 119.991 119.950 -0.860 0.000 2.134 27 F HA 0.149 4.682 4.527 0.009 0.000 0.299 27 F C 1.643 177.185 175.800 -0.431 0.000 1.097 27 F CA 1.908 59.418 58.000 -0.816 0.000 1.264 27 F CB -0.652 37.743 39.000 -1.008 0.000 1.001 27 F HN 0.375 nan 8.300 nan 0.000 0.479 28 G N 0.082 108.824 108.800 -0.098 0.000 2.615 28 G HA2 -0.209 3.757 3.960 0.010 0.000 0.218 28 G HA3 -0.209 3.757 3.960 0.010 0.000 0.218 28 G C -1.508 173.407 174.900 0.025 0.000 1.339 28 G CA -0.207 44.839 45.100 -0.090 0.000 0.884 28 G HN 0.440 nan 8.290 nan 0.000 0.559 29 D N -0.073 120.309 120.400 -0.030 0.000 2.278 29 D HA 0.602 5.248 4.640 0.010 0.000 0.245 29 D C 0.789 177.067 176.300 -0.037 0.000 1.052 29 D CA 0.347 54.345 54.000 -0.005 0.000 0.834 29 D CB 1.511 42.301 40.800 -0.017 0.000 1.194 29 D HN 1.171 nan 8.370 nan 0.000 0.481 38 V N 5.199 125.156 119.914 0.073 0.000 2.435 38 V HA 0.820 4.946 4.120 0.010 0.000 0.290 38 V C -0.321 175.829 176.094 0.094 0.000 1.030 38 V CA -0.051 62.301 62.300 0.088 0.000 0.881 38 V CB 1.868 33.757 31.823 0.110 0.000 0.983 38 V HN 1.125 nan 8.190 nan 0.000 0.445 39 D N 2.865 123.316 120.400 0.084 0.000 2.895 39 D HA 0.347 4.992 4.640 0.010 0.000 0.320 39 D C 1.171 177.519 176.300 0.079 0.000 1.249 39 D CA 0.114 54.165 54.000 0.085 0.000 0.997 39 D CB 0.938 41.775 40.800 0.063 0.000 1.430 39 D HN 0.453 nan 8.370 nan 0.000 0.558 40 G N -0.603 108.240 108.800 0.072 0.000 2.475 40 G HA2 -0.241 3.725 3.960 0.010 0.000 0.220 40 G HA3 -0.241 3.725 3.960 0.010 0.000 0.220 40 G C 1.247 176.168 174.900 0.036 0.000 1.125 40 G CA 1.604 46.742 45.100 0.063 0.000 0.755 40 G HN 0.687 nan 8.290 nan 0.000 0.565 41 S N -0.561 115.152 115.700 0.021 0.000 2.603 41 S HA 0.045 4.520 4.470 0.010 0.000 0.229 41 S C 1.654 176.245 174.600 -0.014 0.000 0.972 41 S CA 1.168 59.365 58.200 -0.005 0.000 0.935 41 S CB 0.019 63.210 63.200 -0.016 0.000 0.769 41 S HN 0.355 nan 8.310 nan 0.000 0.536 42 N N 0.394 119.103 118.700 0.016 0.000 2.066 42 N HA 0.004 4.750 4.740 0.010 0.000 0.232 42 N C 1.436 176.988 175.510 0.070 0.000 1.316 42 N CA 1.236 54.304 53.050 0.030 0.000 0.847 42 N CB -0.025 38.486 38.487 0.039 0.000 1.165 42 N HN 0.498 nan 8.380 nan 0.000 0.471 43 T N -1.898 112.707 114.554 0.085 0.000 2.821 43 T HA 0.264 4.620 4.350 0.010 0.000 0.267 43 T C 1.273 176.054 174.700 0.134 0.000 1.046 43 T CA 1.251 63.428 62.100 0.128 0.000 1.139 43 T CB -0.516 68.450 68.868 0.163 0.000 0.871 43 T HN 0.426 nan 8.240 nan 0.000 0.454 44 G N 0.219 109.029 108.800 0.016 0.000 2.642 44 G HA2 0.327 4.292 3.960 0.010 0.000 0.231 44 G HA3 0.327 4.292 3.960 0.010 0.000 0.231 44 G C -0.060 174.732 174.900 -0.180 0.000 1.338 44 G CA -0.362 44.614 45.100 -0.207 0.000 0.883 44 G HN 1.510 nan 8.290 nan 0.000 0.570 45 G N -1.956 106.541 108.800 -0.505 0.000 2.733 45 G HA2 0.738 4.704 3.960 0.010 0.000 0.297 45 G HA3 0.738 4.704 3.960 0.010 0.000 0.297 45 G C -1.262 173.507 174.900 -0.219 0.000 1.422 45 G CA -0.543 44.456 45.100 -0.168 0.000 0.942 45 G HN 0.790 nan 8.290 nan 0.000 0.510 46 F N 0.548 120.587 119.950 0.148 0.000 2.470 46 F HA 0.568 5.100 4.527 0.008 0.000 0.329 46 F C 0.288 176.208 175.800 0.200 0.000 1.072 46 F CA -0.817 57.297 58.000 0.190 0.000 0.989 46 F CB 2.660 41.762 39.000 0.170 0.000 1.193 46 F HN 0.398 nan 8.300 nan 0.000 0.481 47 N N 2.596 121.534 118.700 0.397 0.000 2.483 47 N HA 0.422 5.168 4.740 0.010 0.000 0.267 47 N C -2.495 173.099 175.510 0.140 0.000 0.998 47 N CA -2.352 50.807 53.050 0.183 0.000 0.918 47 N CB 2.023 40.570 38.487 0.099 0.000 1.215 47 N HN 0.058 nan 8.380 nan 0.000 0.500 48 P HA 0.224 nan 4.420 nan 0.000 0.226 48 P C 0.137 177.459 177.300 0.036 0.000 1.161 48 P CA 0.504 63.622 63.100 0.030 0.000 0.804 48 P CB 0.099 31.798 31.700 -0.002 0.000 0.829 49 G N 0.157 108.987 108.800 0.049 0.000 2.728 49 G HA2 -0.138 3.828 3.960 0.010 0.000 0.294 49 G HA3 -0.138 3.828 3.960 0.010 0.000 0.294 49 G C -2.024 172.791 174.900 -0.142 0.000 1.342 49 G CA -0.166 44.931 45.100 -0.004 0.000 0.866 49 G HN -0.007 nan 8.290 nan 0.000 0.534 50 P HA 0.242 nan 4.420 nan 0.000 0.224 50 P C 0.963 177.973 177.300 -0.483 0.000 1.157 50 P CA 1.204 63.994 63.100 -0.518 0.000 0.799 50 P CB 0.025 31.136 31.700 -0.982 0.000 0.809 51 F N -0.445 119.431 119.950 -0.122 0.000 2.683 51 F HA 0.341 4.872 4.527 0.007 0.000 0.306 51 F C 0.239 175.547 175.800 -0.819 0.000 1.102 51 F CA -0.862 56.947 58.000 -0.319 0.000 1.244 51 F CB 0.243 39.181 39.000 -0.103 0.000 1.029 51 F HN -0.189 nan 8.300 nan 0.000 0.545 52 D N -0.894 119.117 120.400 -0.648 0.000 2.655 52 D HA 0.637 5.282 4.640 0.010 0.000 0.229 52 D C -0.122 176.023 176.300 -0.258 0.000 1.229 52 D CA -0.302 53.362 54.000 -0.560 0.000 0.807 52 D CB 2.623 43.336 40.800 -0.145 0.000 1.514 52 D HN 0.160 nan 8.370 nan 0.000 0.444 53 G N -0.605 108.150 108.800 -0.074 0.000 2.321 53 G HA2 0.225 4.191 3.960 0.010 0.000 0.296 53 G HA3 0.225 4.191 3.960 0.010 0.000 0.296 53 G C 0.207 175.147 174.900 0.068 0.000 1.287 53 G CA 0.061 45.205 45.100 0.073 0.000 0.846 53 G HN 0.351 nan 8.290 nan 0.000 0.508 54 S N -1.402 114.342 115.700 0.073 0.000 2.527 54 S HA 0.265 4.741 4.470 0.010 0.000 0.222 54 S C 0.653 175.310 174.600 0.095 0.000 0.985 54 S CA 0.880 59.113 58.200 0.055 0.000 0.921 54 S CB 0.065 63.287 63.200 0.036 0.000 0.772 54 S HN 0.559 nan 8.310 nan 0.000 0.529 55 Q N -0.312 119.583 119.800 0.158 0.000 2.284 55 Q HA 0.429 4.775 4.340 0.010 0.000 0.269 55 Q C -2.216 173.850 176.000 0.111 0.000 1.026 55 Q CA -0.662 55.223 55.803 0.137 0.000 0.831 55 Q CB 2.286 31.127 28.738 0.172 0.000 1.322 55 Q HN 0.484 nan 8.270 nan 0.000 0.419 56 Y N 1.237 121.411 120.300 -0.211 0.000 2.364 56 Y HA 0.764 5.319 4.550 0.009 0.000 0.340 56 Y C -1.512 174.015 175.900 -0.622 0.000 0.975 56 Y CA -0.540 57.192 58.100 -0.614 0.000 1.089 56 Y CB 1.445 39.416 38.460 -0.815 0.000 1.192 56 Y HN 0.694 nan 8.280 nan 0.000 0.454 57 A N 5.972 127.779 122.820 -1.688 0.000 2.449 57 A HA 0.783 5.109 4.320 0.010 0.000 0.302 57 A C -2.515 174.137 177.584 -1.555 0.000 1.048 57 A CA -0.675 50.440 52.037 -1.536 0.000 0.708 57 A CB 1.657 19.716 19.000 -1.568 0.000 1.274 57 A HN 0.803 nan 8.150 nan 0.000 0.410 58 L N 0.669 121.186 121.223 -1.176 0.000 2.455 58 L HA 0.726 5.072 4.340 0.010 0.000 0.264 58 L C -0.421 176.294 176.870 -0.257 0.000 0.968 58 L CA -0.283 54.164 54.840 -0.656 0.000 0.827 58 L CB 2.058 43.847 42.059 -0.450 0.000 1.317 58 L HN 0.655 nan 8.230 nan 0.000 0.407 59 K N 2.565 122.880 120.400 -0.143 0.000 2.098 59 K HA 0.703 5.029 4.320 0.010 0.000 0.258 59 K C -0.164 176.324 176.600 -0.186 0.000 0.973 59 K CA -0.007 56.237 56.287 -0.072 0.000 0.898 59 K CB 1.642 34.080 32.500 -0.104 0.000 1.057 59 K HN 0.907 nan 8.250 nan 0.000 0.447 60 S N 0.506 115.935 115.700 -0.451 0.000 2.576 60 S HA 0.082 4.558 4.470 0.010 0.000 0.276 60 S C 1.561 175.879 174.600 -0.470 0.000 1.339 60 S CA 0.390 58.049 58.200 -0.903 0.000 1.039 60 S CB 0.729 63.248 63.200 -1.136 0.000 0.902 60 S HN 0.948 nan 8.310 nan 0.000 0.516 61 T N 1.960 116.271 114.554 -0.405 0.000 3.043 61 T HA 0.152 4.507 4.350 0.010 0.000 0.263 61 T C 1.550 176.109 174.700 -0.236 0.000 1.094 61 T CA 0.850 62.805 62.100 -0.242 0.000 1.127 61 T CB -0.279 68.489 68.868 -0.168 0.000 0.905 61 T HN 0.614 nan 8.240 nan 0.000 0.490 62 A N 1.494 124.123 122.820 -0.318 0.000 1.901 62 A HA 0.473 4.799 4.320 0.010 0.000 0.210 62 A C 1.757 179.183 177.584 -0.265 0.000 1.208 62 A CA 0.728 52.607 52.037 -0.264 0.000 0.644 62 A CB -0.240 18.595 19.000 -0.275 0.000 0.863 62 A HN 0.717 nan 8.150 nan 0.000 0.454 63 S N -1.342 114.127 115.700 -0.386 0.000 2.806 63 S HA 0.464 4.940 4.470 0.010 0.000 0.315 63 S C -0.334 174.086 174.600 -0.300 0.000 1.127 63 S CA -0.009 57.977 58.200 -0.356 0.000 0.918 63 S CB 0.887 63.702 63.200 -0.642 0.000 1.240 63 S HN 0.101 nan 8.310 nan 0.000 0.552 64 D N 0.988 121.279 120.400 -0.182 0.000 2.363 64 D HA 0.366 5.012 4.640 0.010 0.000 0.226 64 D C 0.762 177.029 176.300 -0.055 0.000 1.020 64 D CA 0.525 54.482 54.000 -0.072 0.000 0.892 64 D CB -0.145 40.683 40.800 0.045 0.000 0.900 64 D HN 0.772 nan 8.370 nan 0.000 0.531 65 A N 0.735 123.387 122.820 -0.281 0.000 2.520 65 A HA 0.530 4.856 4.320 0.010 0.000 0.235 65 A C 0.269 177.989 177.584 0.226 0.000 1.065 65 A CA 0.237 52.236 52.037 -0.064 0.000 0.764 65 A CB 0.289 18.899 19.000 -0.649 0.000 1.002 65 A HN 0.203 nan 8.150 nan 0.000 0.502 66 A N 0.851 124.019 122.820 0.580 0.000 2.594 66 A HA 0.793 5.119 4.320 0.010 0.000 0.295 66 A C -0.801 177.133 177.584 0.582 0.000 1.071 66 A CA -0.252 52.072 52.037 0.479 0.000 0.685 66 A CB 0.886 20.000 19.000 0.190 0.000 1.285 66 A HN 2.070 nan 8.150 nan 0.000 0.405 67 F N -0.467 119.600 119.950 0.195 0.000 2.643 67 F HA 0.924 5.457 4.527 0.010 0.000 0.314 67 F C -1.483 174.247 175.800 -0.117 0.000 1.096 67 F CA -1.366 56.621 58.000 -0.023 0.000 0.953 67 F CB 1.252 40.165 39.000 -0.144 0.000 1.345 67 F HN 0.447 nan 8.300 nan 0.000 0.468 68 I N 2.103 122.740 120.570 0.113 0.000 2.571 68 I HA 0.649 4.825 4.170 0.010 0.000 0.289 68 I C -1.060 175.142 176.117 0.142 0.000 1.115 68 I CA -1.139 60.134 61.300 -0.044 0.000 1.045 68 I CB 2.106 40.078 38.000 -0.047 0.000 1.238 68 I HN 0.997 nan 8.210 nan 0.000 0.424 69 A N 4.474 127.367 122.820 0.121 0.000 2.287 69 A HA 0.858 5.184 4.320 0.010 0.000 0.317 69 A C -0.122 177.522 177.584 0.100 0.000 1.220 69 A CA -0.479 51.661 52.037 0.172 0.000 0.835 69 A CB 1.142 20.302 19.000 0.266 0.000 1.180 69 A HN 0.819 nan 8.150 nan 0.000 0.500 70 G N 0.253 109.104 108.800 0.084 0.000 2.452 70 G HA2 0.702 4.668 3.960 0.010 0.000 0.324 70 G HA3 0.702 4.668 3.960 0.010 0.000 0.324 70 G C 0.162 175.096 174.900 0.057 0.000 1.214 70 G CA 0.058 45.199 45.100 0.068 0.000 0.947 70 G HN 1.694 nan 8.290 nan 0.000 0.478 71 G N 0.586 109.413 108.800 0.045 0.000 2.528 71 G HA2 0.322 4.287 3.960 0.010 0.000 0.078 71 G HA3 0.322 4.287 3.960 0.010 0.000 0.078 71 G C -1.601 173.296 174.900 -0.006 0.000 1.008 71 G CA 0.171 45.285 45.100 0.024 0.000 1.309 71 G HN 0.804 nan 8.290 nan 0.000 0.564 72 D N 0.823 121.194 120.400 -0.048 0.000 2.358 72 D HA 0.611 5.257 4.640 0.010 0.000 0.253 72 D C -0.593 175.499 176.300 -0.345 0.000 1.288 72 D CA -0.209 53.700 54.000 -0.151 0.000 0.950 72 D CB 0.502 41.241 40.800 -0.101 0.000 1.197 72 D HN 0.351 nan 8.370 nan 0.000 0.550 73 L N 2.922 123.908 121.223 -0.395 0.000 2.342 73 L HA 0.631 4.977 4.340 0.010 0.000 0.271 73 L C -0.536 175.917 176.870 -0.696 0.000 1.008 73 L CA -0.934 53.679 54.840 -0.379 0.000 0.818 73 L CB 2.136 44.252 42.059 0.095 0.000 1.296 73 L HN 0.372 nan 8.230 nan 0.000 0.427 74 H N 0.627 119.438 119.070 -0.431 0.000 2.759 74 H HA 0.425 4.986 4.556 0.009 0.000 0.354 74 H C -1.654 173.517 175.328 -0.262 0.000 1.074 74 H CA -0.508 55.190 56.048 -0.584 0.000 1.226 74 H CB 2.249 31.278 29.762 -1.223 0.000 1.648 74 H HN 0.401 nan 8.280 nan 0.000 0.529 75 Y N 1.872 122.082 120.300 -0.149 0.000 2.364 75 Y HA 0.207 4.761 4.550 0.008 0.000 0.340 75 Y C 1.102 177.008 175.900 0.012 0.000 0.975 75 Y CA -1.030 57.088 58.100 0.030 0.000 1.089 75 Y CB 1.707 40.219 38.460 0.087 0.000 1.192 75 Y HN 0.823 nan 8.280 nan 0.000 0.454 76 T N 3.528 117.824 114.554 -0.430 0.000 3.088 76 T HA 0.040 4.395 4.350 0.010 0.000 0.259 76 T C 1.371 175.570 174.700 -0.835 0.000 1.122 76 T CA 0.824 62.668 62.100 -0.426 0.000 1.095 76 T CB -0.126 68.586 68.868 -0.260 0.000 0.930 76 T HN 0.742 nan 8.240 nan 0.000 0.508 77 L N 0.243 120.535 121.223 -1.553 0.000 5.154 77 L HA -0.319 4.027 4.340 0.010 0.000 0.053 77 L C 0.979 177.066 176.870 -1.305 0.000 3.137 77 L CA 2.531 56.471 54.840 -1.498 0.000 1.466 77 L CB -1.472 39.714 42.059 -1.455 0.000 2.980 77 L HN 0.327 nan 8.230 nan 0.000 0.938 78 F N 0.379 119.976 119.950 -0.590 0.000 2.765 78 F HA 0.339 4.874 4.527 0.013 0.000 0.302 78 F C 1.438 177.052 175.800 -0.310 0.000 1.111 78 F CA 0.276 58.022 58.000 -0.423 0.000 1.359 78 F CB -0.742 38.122 39.000 -0.227 0.000 1.097 78 F HN 0.097 nan 8.300 nan 0.000 0.577 79 S N 0.657 116.228 115.700 -0.216 0.000 2.580 79 S HA 0.048 4.524 4.470 0.010 0.000 0.274 79 S C 0.199 174.703 174.600 -0.159 0.000 1.329 79 S CA -0.690 57.422 58.200 -0.147 0.000 1.036 79 S CB 0.400 63.515 63.200 -0.142 0.000 0.919 79 S HN 0.245 nan 8.310 nan 0.000 0.515 80 N N 3.338 121.968 118.700 -0.116 0.000 2.447 80 N HA 0.137 4.883 4.740 0.010 0.000 0.263 80 N C -2.381 173.040 175.510 -0.148 0.000 1.226 80 N CA -1.046 51.933 53.050 -0.117 0.000 0.906 80 N CB 0.275 38.708 38.487 -0.091 0.000 1.060 80 N HN 0.257 nan 8.380 nan 0.000 0.468 81 P HA 0.161 nan 4.420 nan 0.000 0.293 81 P C -0.862 176.338 177.300 -0.167 0.000 1.300 81 P CA -0.569 62.444 63.100 -0.145 0.000 0.792 81 P CB 0.806 32.417 31.700 -0.148 0.000 0.925 82 S N 2.410 118.019 115.700 -0.152 0.000 2.572 82 S HA 0.049 4.524 4.470 0.010 0.000 0.279 82 S C 0.454 174.936 174.600 -0.196 0.000 1.341 82 S CA -0.225 57.826 58.200 -0.248 0.000 1.043 82 S CB -0.504 62.595 63.200 -0.168 0.000 0.887 82 S HN 0.595 nan 8.310 nan 0.000 0.516 83 H N -0.824 118.122 119.070 -0.208 0.000 2.604 83 H HA -0.117 4.444 4.556 0.008 0.000 0.321 83 H C -0.563 174.796 175.328 0.052 0.000 1.132 83 H CA 1.151 57.163 56.048 -0.060 0.000 1.129 83 H CB -2.532 27.290 29.762 0.099 0.000 1.526 83 H HN 0.743 nan 8.280 nan 0.000 0.415 84 T N 1.672 116.247 114.554 0.034 0.000 2.770 84 T HA 0.433 4.789 4.350 0.010 0.000 0.283 84 T C 0.703 175.706 174.700 0.504 0.000 0.988 84 T CA -0.738 61.447 62.100 0.141 0.000 0.957 84 T CB 1.951 70.819 68.868 0.001 0.000 0.930 84 T HN 0.225 nan 8.240 nan 0.000 0.443 85 L N 6.506 128.156 121.223 0.712 0.000 2.290 85 L HA 0.666 5.012 4.340 0.010 0.000 0.284 85 L C -0.679 176.492 176.870 0.502 0.000 1.078 85 L CA -0.089 55.081 54.840 0.550 0.000 0.815 85 L CB 0.148 42.416 42.059 0.350 0.000 1.162 85 L HN 0.719 nan 8.230 nan 0.000 0.435 86 W N 4.399 125.843 121.300 0.239 0.000 3.039 86 W HA 0.865 5.530 4.660 0.008 0.000 0.354 86 W C -0.199 176.445 176.519 0.209 0.000 1.206 86 W CA -0.598 56.860 57.345 0.187 0.000 1.134 86 W CB 0.332 29.873 29.460 0.135 0.000 1.493 86 W HN 0.937 nan 8.180 nan 0.000 0.591 87 G N 1.201 110.190 108.800 0.316 0.000 2.306 87 G HA2 -0.026 3.940 3.960 0.010 0.000 0.262 87 G HA3 -0.026 3.940 3.960 0.010 0.000 0.262 87 G C -1.757 173.218 174.900 0.125 0.000 1.263 87 G CA -1.088 44.067 45.100 0.092 0.000 1.088 87 G HN 0.547 nan 8.290 nan 0.000 0.489 88 K N -0.069 120.357 120.400 0.044 0.000 2.213 88 K HA 0.606 4.931 4.320 0.010 0.000 0.270 88 K C -0.905 175.718 176.600 0.038 0.000 1.002 88 K CA -0.640 55.681 56.287 0.055 0.000 0.868 88 K CB 1.931 34.460 32.500 0.048 0.000 1.093 88 K HN 0.421 nan 8.250 nan 0.000 0.454 89 L N 4.067 125.323 121.223 0.055 0.000 2.294 89 L HA 0.264 4.609 4.340 0.010 0.000 0.283 89 L C -0.154 176.746 176.870 0.049 0.000 1.015 89 L CA 0.202 55.074 54.840 0.052 0.000 0.831 89 L CB 0.927 43.019 42.059 0.055 0.000 1.217 89 L HN 0.621 nan 8.230 nan 0.000 0.420 90 D N 1.299 121.729 120.400 0.050 0.000 2.324 90 D HA 0.103 4.748 4.640 0.010 0.000 0.212 90 D C 0.312 176.650 176.300 0.064 0.000 0.984 90 D CA 0.749 54.781 54.000 0.052 0.000 0.885 90 D CB 0.534 41.361 40.800 0.045 0.000 0.996 90 D HN 0.526 nan 8.370 nan 0.000 0.505 91 S N 0.109 115.850 115.700 0.068 0.000 2.569 91 S HA 0.629 5.105 4.470 0.010 0.000 0.280 91 S C -1.071 173.585 174.600 0.092 0.000 1.111 91 S CA -0.867 57.384 58.200 0.085 0.000 0.887 91 S CB 2.306 65.546 63.200 0.067 0.000 1.095 91 S HN -0.089 nan 8.310 nan 0.000 0.476 92 I N 1.857 122.502 120.570 0.125 0.000 2.478 92 I HA 0.592 4.768 4.170 0.010 0.000 0.287 92 I C -0.264 175.918 176.117 0.107 0.000 1.042 92 I CA -0.696 60.669 61.300 0.108 0.000 1.067 92 I CB 1.235 39.260 38.000 0.041 0.000 1.233 92 I HN 0.995 nan 8.210 nan 0.000 0.431 93 A N 7.798 130.652 122.820 0.056 0.000 2.291 93 A HA 0.759 5.085 4.320 0.010 0.000 0.311 93 A C -0.840 176.703 177.584 -0.068 0.000 1.224 93 A CA -0.510 51.518 52.037 -0.014 0.000 0.821 93 A CB 0.817 19.812 19.000 -0.009 0.000 1.172 93 A HN 0.479 nan 8.150 nan 0.000 0.494 94 L N 2.434 123.526 121.223 -0.219 0.000 2.325 94 L HA 0.855 5.201 4.340 0.010 0.000 0.279 94 L C 0.917 177.676 176.870 -0.186 0.000 1.054 94 L CA 0.444 55.006 54.840 -0.463 0.000 0.804 94 L CB 0.406 41.766 42.059 -1.165 0.000 1.200 94 L HN 0.951 nan 8.230 nan 0.000 0.436 95 G N 1.728 110.587 108.800 0.099 0.000 3.074 95 G HA2 0.192 4.158 3.960 0.010 0.000 0.127 95 G HA3 0.192 4.158 3.960 0.010 0.000 0.127 95 G C -1.563 173.655 174.900 0.530 0.000 1.216 95 G CA -0.026 45.256 45.100 0.303 0.000 1.390 95 G HN 0.513 nan 8.290 nan 0.000 0.676 96 D N -0.186 120.412 120.400 0.329 0.000 2.836 96 D HA 0.462 5.107 4.640 0.010 0.000 0.215 96 D C -0.986 175.417 176.300 0.171 0.000 1.255 96 D CA 0.521 54.697 54.000 0.293 0.000 0.822 96 D CB 1.498 42.482 40.800 0.307 0.000 1.656 96 D HN 0.666 nan 8.370 nan 0.000 0.511 97 T N 1.747 116.377 114.554 0.126 0.000 2.923 97 T HA -0.211 4.145 4.350 0.010 0.000 0.463 97 T C 0.036 174.775 174.700 0.064 0.000 0.780 97 T CA 0.098 62.243 62.100 0.075 0.000 2.436 97 T CB -1.207 67.701 68.868 0.067 0.000 1.675 97 T HN 0.406 nan 8.240 nan 0.000 0.598 98 L N 3.719 124.973 121.223 0.051 0.000 2.426 98 L HA 0.652 4.998 4.340 0.010 0.000 0.271 98 L C 0.899 177.805 176.870 0.060 0.000 1.169 98 L CA 0.951 55.820 54.840 0.048 0.000 0.836 98 L CB 0.900 42.960 42.059 0.001 0.000 1.112 98 L HN 0.748 nan 8.230 nan 0.000 0.465 99 T N 1.338 115.940 114.554 0.081 0.000 2.838 99 T HA 0.854 5.210 4.350 0.010 0.000 0.292 99 T C 0.187 174.917 174.700 0.049 0.000 1.113 99 T CA -0.297 61.836 62.100 0.055 0.000 1.008 99 T CB 1.002 69.885 68.868 0.024 0.000 1.259 99 T HN 1.499 nan 8.240 nan 0.000 0.520 100 G N -0.504 108.278 108.800 -0.029 0.000 2.645 100 G HA2 0.369 4.335 3.960 0.010 0.000 0.246 100 G HA3 0.369 4.335 3.960 0.010 0.000 0.246 100 G C 0.181 174.882 174.900 -0.331 0.000 1.322 100 G CA 0.160 45.176 45.100 -0.140 0.000 0.898 100 G HN 2.474 nan 8.290 nan 0.000 0.573 101 G N -3.529 104.904 108.800 -0.612 0.000 2.404 101 G HA2 0.637 4.603 3.960 0.010 0.000 0.253 101 G HA3 0.637 4.603 3.960 0.010 0.000 0.253 101 G C 0.893 175.437 174.900 -0.594 0.000 1.253 101 G CA 1.297 45.784 45.100 -1.021 0.000 0.917 101 G HN 2.182 nan 8.290 nan 0.000 0.480 102 A N -0.270 122.328 122.820 -0.370 0.000 1.873 102 A HA 0.189 4.515 4.320 0.010 0.000 0.215 102 A C 2.453 179.954 177.584 -0.140 0.000 1.186 102 A CA 3.298 55.223 52.037 -0.187 0.000 0.616 102 A CB -0.852 18.094 19.000 -0.090 0.000 0.823 102 A HN 1.934 nan 8.150 nan 0.000 0.442 103 S N -1.643 113.982 115.700 -0.125 0.000 2.671 103 S HA 0.190 4.666 4.470 0.010 0.000 0.220 103 S C 1.210 175.754 174.600 -0.094 0.000 0.951 103 S CA 0.775 58.922 58.200 -0.089 0.000 0.932 103 S CB 0.150 63.310 63.200 -0.066 0.000 0.777 103 S HN 0.321 nan 8.310 nan 0.000 0.508 104 S N 0.466 116.088 115.700 -0.130 0.000 2.526 104 S HA 0.476 4.952 4.470 0.010 0.000 0.220 104 S C 1.007 175.544 174.600 -0.106 0.000 1.017 104 S CA 0.432 58.562 58.200 -0.117 0.000 0.930 104 S CB -0.201 62.911 63.200 -0.147 0.000 0.856 104 S HN 1.317 nan 8.310 nan 0.000 0.497 105 G N 0.969 109.700 108.800 -0.115 0.000 2.417 105 G HA2 0.267 4.232 3.960 0.010 0.000 0.291 105 G HA3 0.267 4.232 3.960 0.010 0.000 0.291 105 G C 0.487 175.324 174.900 -0.105 0.000 1.094 105 G CA -0.051 44.995 45.100 -0.091 0.000 1.146 105 G HN 1.430 nan 8.290 nan 0.000 0.519 106 G N -1.229 107.474 108.800 -0.163 0.000 2.784 106 G HA2 0.242 4.208 3.960 0.010 0.000 0.686 106 G HA3 0.242 4.208 3.960 0.010 0.000 0.686 106 G C -0.325 174.455 174.900 -0.201 0.000 1.156 106 G CA -0.232 44.783 45.100 -0.141 0.000 0.757 106 G HN 1.312 nan 8.290 nan 0.000 0.642 107 Y N 0.130 120.398 120.300 -0.054 0.000 2.397 107 Y HA 0.510 5.066 4.550 0.009 0.000 0.335 107 Y C 1.089 176.957 175.900 -0.053 0.000 1.213 107 Y CA 1.188 59.246 58.100 -0.070 0.000 1.391 107 Y CB 1.515 39.907 38.460 -0.114 0.000 1.293 107 Y HN 1.264 nan 8.280 nan 0.000 0.557 108 A N 3.144 126.037 122.820 0.121 0.000 2.549 108 A HA 0.731 5.057 4.320 0.010 0.000 0.297 108 A C -1.736 175.883 177.584 0.057 0.000 1.061 108 A CA -0.855 51.218 52.037 0.061 0.000 0.690 108 A CB 1.014 20.029 19.000 0.024 0.000 1.287 108 A HN 0.688 nan 8.150 nan 0.000 0.402 109 L N 1.368 122.616 121.223 0.042 0.000 2.289 109 L HA 0.326 4.672 4.340 0.010 0.000 0.285 109 L C 0.883 177.777 176.870 0.040 0.000 1.049 109 L CA -0.401 54.469 54.840 0.050 0.000 0.804 109 L CB 1.382 43.474 42.059 0.055 0.000 1.195 109 L HN 0.955 nan 8.230 nan 0.000 0.428 110 D N 0.410 120.838 120.400 0.047 0.000 2.144 110 D HA -0.124 4.522 4.640 0.010 0.000 0.200 110 D C 0.740 177.063 176.300 0.039 0.000 0.978 110 D CA 1.037 55.059 54.000 0.037 0.000 0.833 110 D CB 0.450 41.273 40.800 0.039 0.000 0.961 110 D HN 0.338 nan 8.370 nan 0.000 0.470 111 S N -0.016 115.720 115.700 0.061 0.000 2.532 111 S HA 0.213 4.689 4.470 0.010 0.000 0.256 111 S C -0.886 173.755 174.600 0.068 0.000 1.298 111 S CA -0.660 57.578 58.200 0.064 0.000 1.166 111 S CB 0.439 63.692 63.200 0.090 0.000 1.022 111 S HN 0.148 nan 8.310 nan 0.000 0.480 112 Q N 3.307 123.122 119.800 0.024 0.000 2.344 112 Q HA 0.218 4.564 4.340 0.010 0.000 0.253 112 Q C 0.736 176.710 176.000 -0.044 0.000 1.050 112 Q CA -0.069 55.730 55.803 -0.007 0.000 0.912 112 Q CB 0.578 29.294 28.738 -0.037 0.000 1.258 112 Q HN 0.724 nan 8.270 nan 0.000 0.443 113 E N 1.912 122.086 120.200 -0.044 0.000 2.014 113 E HA -0.019 4.337 4.350 0.010 0.000 0.190 113 E C -0.204 176.195 176.600 -0.334 0.000 0.980 113 E CA 0.719 57.044 56.400 -0.125 0.000 0.807 113 E CB 0.517 30.172 29.700 -0.075 0.000 0.770 113 E HN 0.335 nan 8.360 nan 0.000 0.451 114 V N 0.563 120.241 119.914 -0.394 0.000 2.925 114 V HA 0.326 4.451 4.120 0.010 0.000 0.311 114 V C -0.712 175.131 176.094 -0.419 0.000 1.104 114 V CA -0.784 61.189 62.300 -0.545 0.000 0.954 114 V CB 2.009 33.319 31.823 -0.854 0.000 1.022 114 V HN 0.277 nan 8.190 nan 0.000 0.427 115 S N 2.743 118.153 115.700 -0.485 0.000 2.548 115 S HA 0.868 5.343 4.470 0.010 0.000 0.286 115 S C -1.395 172.884 174.600 -0.535 0.000 1.098 115 S CA -0.563 57.434 58.200 -0.338 0.000 0.930 115 S CB 1.737 64.841 63.200 -0.161 0.000 1.070 115 S HN 0.375 nan 8.310 nan 0.000 0.480 116 F N 1.174 121.116 119.950 -0.013 0.000 2.477 116 F HA 0.687 5.219 4.527 0.009 0.000 0.335 116 F C 0.568 176.376 175.800 0.013 0.000 1.130 116 F CA -0.459 57.550 58.000 0.015 0.000 0.948 116 F CB 2.410 41.413 39.000 0.005 0.000 1.154 116 F HN 0.622 nan 8.300 nan 0.000 0.439 117 S N 1.441 117.244 115.700 0.172 0.000 2.638 117 S HA 0.400 4.876 4.470 0.010 0.000 0.302 117 S C -0.352 174.311 174.600 0.106 0.000 1.096 117 S CA -0.939 57.325 58.200 0.107 0.000 0.953 117 S CB 1.299 64.536 63.200 0.061 0.000 1.107 117 S HN 0.724 nan 8.310 nan 0.000 0.503 118 N N 0.795 119.542 118.700 0.077 0.000 2.721 118 N HA -0.147 4.599 4.740 0.010 0.000 0.249 118 N C 0.621 176.173 175.510 0.069 0.000 1.072 118 N CA 0.412 53.502 53.050 0.067 0.000 0.710 118 N CB -1.621 36.904 38.487 0.064 0.000 0.993 118 N HN 0.509 nan 8.380 nan 0.000 0.547 119 L N -0.655 120.611 121.223 0.071 0.000 2.012 119 L HA -0.131 4.215 4.340 0.010 0.000 0.210 119 L C 1.894 178.790 176.870 0.042 0.000 1.073 119 L CA 1.701 56.573 54.840 0.054 0.000 0.748 119 L CB -0.469 41.615 42.059 0.041 0.000 0.891 119 L HN 0.546 nan 8.230 nan 0.000 0.431 120 G N 0.166 108.992 108.800 0.045 0.000 2.149 120 G HA2 -0.251 3.715 3.960 0.010 0.000 0.235 120 G HA3 -0.251 3.715 3.960 0.010 0.000 0.235 120 G C -0.044 174.883 174.900 0.044 0.000 1.018 120 G CA -0.260 44.866 45.100 0.043 0.000 0.728 120 G HN 0.179 nan 8.290 nan 0.000 0.508 121 L N 0.332 121.583 121.223 0.046 0.000 2.334 121 L HA 0.699 5.045 4.340 0.010 0.000 0.277 121 L C -0.255 176.657 176.870 0.070 0.000 1.075 121 L CA -0.712 54.159 54.840 0.052 0.000 0.804 121 L CB 1.559 43.644 42.059 0.044 0.000 1.174 121 L HN 0.151 nan 8.230 nan 0.000 0.438 122 D N 1.255 121.706 120.400 0.084 0.000 2.763 122 D HA 0.348 4.994 4.640 0.010 0.000 0.235 122 D C -1.536 174.845 176.300 0.134 0.000 1.334 122 D CA -0.192 53.876 54.000 0.113 0.000 0.950 122 D CB 1.969 42.830 40.800 0.101 0.000 1.433 122 D HN 0.335 nan 8.370 nan 0.000 0.580 123 S N 3.983 119.798 115.700 0.191 0.000 2.500 123 S HA 0.720 5.196 4.470 0.010 0.000 0.301 123 S C -2.555 172.215 174.600 0.284 0.000 1.092 123 S CA -1.046 57.273 58.200 0.199 0.000 1.030 123 S CB 2.388 65.710 63.200 0.203 0.000 1.031 123 S HN 0.369 nan 8.310 nan 0.000 0.483 124 P HA 0.387 nan 4.420 nan 0.000 0.285 124 P C 0.856 178.027 177.300 -0.215 0.000 1.269 124 P CA -0.779 62.346 63.100 0.041 0.000 0.844 124 P CB 1.046 32.727 31.700 -0.031 0.000 1.094 125 I N 1.473 121.560 120.570 -0.804 0.000 2.264 125 I HA -0.298 3.878 4.170 0.010 0.000 0.248 125 I C 1.975 177.800 176.117 -0.486 0.000 1.111 125 I CA 1.763 62.411 61.300 -1.086 0.000 1.382 125 I CB -0.367 36.641 38.000 -1.653 0.000 1.060 125 I HN 0.379 nan 8.210 nan 0.000 0.418 126 A N -0.266 122.344 122.820 -0.350 0.000 2.131 126 A HA -0.253 4.073 4.320 0.010 0.000 0.220 126 A C 2.078 179.574 177.584 -0.146 0.000 1.158 126 A CA 1.483 53.390 52.037 -0.216 0.000 0.665 126 A CB -0.509 18.392 19.000 -0.165 0.000 0.795 126 A HN 0.652 nan 8.150 nan 0.000 0.460 127 Q N -1.263 118.466 119.800 -0.119 0.000 2.451 127 Q HA 0.279 4.625 4.340 0.010 0.000 0.206 127 Q C 1.488 177.438 176.000 -0.083 0.000 0.947 127 Q CA 0.226 55.986 55.803 -0.070 0.000 0.937 127 Q CB -0.070 28.654 28.738 -0.023 0.000 1.025 127 Q HN 0.772 nan 8.270 nan 0.000 0.511 128 G N 1.877 110.603 108.800 -0.124 0.000 2.611 128 G HA2 -0.410 3.556 3.960 0.010 0.000 0.301 128 G HA3 -0.410 3.556 3.960 0.010 0.000 0.301 128 G C 0.388 175.175 174.900 -0.188 0.000 1.233 128 G CA 0.423 45.431 45.100 -0.152 0.000 0.993 128 G HN 0.390 nan 8.290 nan 0.000 0.553 129 R N 0.905 121.242 120.500 -0.272 0.000 2.310 129 R HA 0.130 4.475 4.340 0.010 0.000 0.202 129 R C 0.825 177.055 176.300 -0.116 0.000 0.933 129 R CA 0.655 56.459 56.100 -0.494 0.000 1.054 129 R CB 0.129 30.130 30.300 -0.499 0.000 0.985 129 R HN 0.410 nan 8.270 nan 0.000 0.489 130 D N 0.457 120.835 120.400 -0.038 0.000 2.349 130 D HA 0.045 4.691 4.640 0.010 0.000 0.214 130 D C 0.743 177.081 176.300 0.063 0.000 1.063 130 D CA 0.253 54.272 54.000 0.031 0.000 0.847 130 D CB 0.467 41.272 40.800 0.008 0.000 0.933 130 D HN 0.172 nan 8.370 nan 0.000 0.513 131 G N 0.314 109.161 108.800 0.079 0.000 2.441 131 G HA2 0.121 4.087 3.960 0.010 0.000 0.243 131 G HA3 0.121 4.087 3.960 0.010 0.000 0.243 131 G C 1.180 176.169 174.900 0.147 0.000 1.281 131 G CA -0.146 45.021 45.100 0.112 0.000 0.854 131 G HN -0.069 nan 8.290 nan 0.000 0.560 132 T N 1.979 116.599 114.554 0.109 0.000 2.635 132 T HA -0.203 4.152 4.350 0.010 0.000 0.267 132 T C 2.650 177.411 174.700 0.101 0.000 1.040 132 T CA 1.477 63.630 62.100 0.089 0.000 1.156 132 T CB -0.272 68.631 68.868 0.059 0.000 0.863 132 T HN 0.202 nan 8.240 nan 0.000 0.430 133 V N 0.973 120.962 119.914 0.125 0.000 2.282 133 V HA -0.260 3.866 4.120 0.010 0.000 0.249 133 V C 2.287 178.457 176.094 0.128 0.000 1.057 133 V CA 2.322 64.694 62.300 0.119 0.000 1.032 133 V CB -0.703 31.210 31.823 0.150 0.000 0.645 133 V HN 0.602 nan 8.190 nan 0.000 0.447 134 H N 0.409 119.551 119.070 0.120 0.000 2.290 134 H HA -0.153 4.408 4.556 0.009 0.000 0.298 134 H C 2.322 177.724 175.328 0.123 0.000 1.087 134 H CA 2.129 58.252 56.048 0.125 0.000 1.291 134 H CB -0.021 29.813 29.762 0.120 0.000 1.369 134 H HN 0.298 nan 8.280 nan 0.000 0.492 135 K N -0.370 120.118 120.400 0.147 0.000 2.148 135 K HA -0.078 4.248 4.320 0.010 0.000 0.204 135 K C 2.237 178.845 176.600 0.012 0.000 1.050 135 K CA 1.076 57.426 56.287 0.105 0.000 0.942 135 K CB 0.014 32.594 32.500 0.133 0.000 0.724 135 K HN 0.148 nan 8.250 nan 0.000 0.446 136 V N 0.988 120.897 119.914 -0.009 0.000 2.237 136 V HA -0.232 3.894 4.120 0.010 0.000 0.245 136 V C 2.298 178.321 176.094 -0.119 0.000 1.046 136 V CA 1.619 63.877 62.300 -0.069 0.000 1.007 136 V CB -0.290 31.493 31.823 -0.067 0.000 0.638 136 V HN 0.054 nan 8.190 nan 0.000 0.445 137 V N -1.288 118.573 119.914 -0.089 0.000 2.358 137 V HA -0.247 3.878 4.120 0.010 0.000 0.246 137 V C 2.205 178.253 176.094 -0.076 0.000 1.047 137 V CA 2.118 64.369 62.300 -0.081 0.000 1.035 137 V CB -0.805 31.016 31.823 -0.003 0.000 0.658 137 V HN 0.617 nan 8.190 nan 0.000 0.452 138 Y N 2.044 122.188 120.300 -0.260 0.000 2.181 138 Y HA -0.105 4.451 4.550 0.009 0.000 0.288 138 Y C 2.343 178.165 175.900 -0.130 0.000 1.146 138 Y CA 1.349 59.307 58.100 -0.235 0.000 1.164 138 Y CB -0.938 37.270 38.460 -0.420 0.000 0.982 138 Y HN 0.199 nan 8.280 nan 0.000 0.515 139 G N 0.443 109.173 108.800 -0.117 0.000 2.529 139 G HA2 -0.317 3.649 3.960 0.010 0.000 0.219 139 G HA3 -0.317 3.649 3.960 0.010 0.000 0.219 139 G C 1.741 176.500 174.900 -0.236 0.000 1.177 139 G CA 1.566 46.568 45.100 -0.164 0.000 0.773 139 G HN 0.454 nan 8.290 nan 0.000 0.573 140 L N -0.182 120.850 121.223 -0.317 0.000 2.013 140 L HA -0.136 4.209 4.340 0.010 0.000 0.212 140 L C 3.117 179.750 176.870 -0.396 0.000 1.073 140 L CA 1.487 56.032 54.840 -0.492 0.000 0.753 140 L CB -0.371 41.043 42.059 -1.074 0.000 0.890 140 L HN 0.235 nan 8.230 nan 0.000 0.432 141 M N -1.079 118.434 119.600 -0.145 0.000 2.202 141 M HA -0.179 4.307 4.480 0.010 0.000 0.262 141 M C 1.894 178.217 176.300 0.039 0.000 1.063 141 M CA 1.532 56.895 55.300 0.104 0.000 1.097 141 M CB -0.286 32.355 32.600 0.069 0.000 1.382 141 M HN 0.141 nan 8.290 nan 0.000 0.413 142 S N -0.708 114.879 115.700 -0.189 0.000 2.556 142 S HA 0.300 4.776 4.470 0.010 0.000 0.216 142 S C 1.163 175.730 174.600 -0.055 0.000 0.970 142 S CA 0.396 58.487 58.200 -0.182 0.000 0.912 142 S CB 0.382 63.354 63.200 -0.379 0.000 0.790 142 S HN 0.709 nan 8.310 nan 0.000 0.504 143 G N 2.448 111.242 108.800 -0.010 0.000 2.212 143 G HA2 -0.202 3.764 3.960 0.010 0.000 0.255 143 G HA3 -0.202 3.764 3.960 0.010 0.000 0.255 143 G C -0.543 174.338 174.900 -0.032 0.000 1.062 143 G CA 0.125 45.230 45.100 0.010 0.000 0.815 143 G HN 0.475 nan 8.290 nan 0.000 0.497 144 D N -0.197 120.160 120.400 -0.071 0.000 2.336 144 D HA 0.464 5.110 4.640 0.010 0.000 0.248 144 D C 1.036 177.289 176.300 -0.078 0.000 1.326 144 D CA 0.110 54.076 54.000 -0.056 0.000 0.973 144 D CB 0.616 41.386 40.800 -0.051 0.000 1.255 144 D HN 0.290 nan 8.370 nan 0.000 0.558 145 S N 1.166 116.830 115.700 -0.060 0.000 2.597 145 S HA 0.007 4.483 4.470 0.010 0.000 0.224 145 S C 1.650 176.201 174.600 -0.081 0.000 0.955 145 S CA 0.354 58.501 58.200 -0.089 0.000 0.933 145 S CB -0.080 63.086 63.200 -0.056 0.000 0.788 145 S HN 0.308 nan 8.310 nan 0.000 0.488 146 S N 2.106 117.774 115.700 -0.055 0.000 2.383 146 S HA 0.032 4.507 4.470 0.010 0.000 0.227 146 S C 2.042 176.610 174.600 -0.054 0.000 1.026 146 S CA 0.675 58.850 58.200 -0.042 0.000 0.981 146 S CB -0.823 62.364 63.200 -0.021 0.000 0.818 146 S HN 0.727 nan 8.310 nan 0.000 0.472 147 A N 1.688 124.474 122.820 -0.055 0.000 1.930 147 A HA 0.139 4.465 4.320 0.010 0.000 0.217 147 A C 2.218 179.748 177.584 -0.089 0.000 1.175 147 A CA 1.429 53.435 52.037 -0.052 0.000 0.627 147 A CB -0.835 18.147 19.000 -0.030 0.000 0.815 147 A HN 0.533 nan 8.150 nan 0.000 0.443 148 L N -0.123 121.020 121.223 -0.134 0.000 2.046 148 L HA -0.180 4.166 4.340 0.010 0.000 0.208 148 L C 2.383 179.127 176.870 -0.210 0.000 1.077 148 L CA 2.283 57.002 54.840 -0.201 0.000 0.747 148 L CB -0.956 40.940 42.059 -0.271 0.000 0.896 148 L HN 0.511 nan 8.230 nan 0.000 0.432 149 Q N -0.484 119.220 119.800 -0.160 0.000 1.985 149 Q HA -0.206 4.140 4.340 0.010 0.000 0.207 149 Q C 2.115 178.053 176.000 -0.104 0.000 0.996 149 Q CA 1.939 57.665 55.803 -0.128 0.000 0.851 149 Q CB -0.894 27.801 28.738 -0.072 0.000 0.921 149 Q HN 0.687 nan 8.270 nan 0.000 0.418 150 G N 0.493 109.249 108.800 -0.074 0.000 2.505 150 G HA2 -0.321 3.645 3.960 0.010 0.000 0.220 150 G HA3 -0.321 3.645 3.960 0.010 0.000 0.220 150 G C 1.356 176.220 174.900 -0.059 0.000 1.145 150 G CA 0.973 46.041 45.100 -0.053 0.000 0.761 150 G HN 0.226 nan 8.290 nan 0.000 0.571 151 Q N 0.077 119.831 119.800 -0.076 0.000 2.079 151 Q HA 0.039 4.385 4.340 0.010 0.000 0.200 151 Q C 2.780 178.728 176.000 -0.087 0.000 0.974 151 Q CA 0.758 56.518 55.803 -0.072 0.000 0.840 151 Q CB -0.280 28.413 28.738 -0.076 0.000 0.898 151 Q HN 0.609 nan 8.270 nan 0.000 0.430 152 I N 0.854 121.339 120.570 -0.142 0.000 2.252 152 I HA -0.258 3.918 4.170 0.010 0.000 0.245 152 I C 1.993 178.068 176.117 -0.070 0.000 1.102 152 I CA 1.220 62.436 61.300 -0.139 0.000 1.385 152 I CB -0.255 37.591 38.000 -0.256 0.000 1.064 152 I HN 0.130 nan 8.210 nan 0.000 0.414 153 D N 0.982 121.341 120.400 -0.068 0.000 2.149 153 D HA -0.190 4.456 4.640 0.010 0.000 0.198 153 D C 2.126 178.409 176.300 -0.028 0.000 0.990 153 D CA 1.552 55.525 54.000 -0.044 0.000 0.839 153 D CB 0.125 40.900 40.800 -0.042 0.000 0.948 153 D HN 0.332 nan 8.370 nan 0.000 0.460 154 A N -0.441 122.363 122.820 -0.026 0.000 1.930 154 A HA 0.002 4.328 4.320 0.010 0.000 0.215 154 A C 2.301 179.881 177.584 -0.007 0.000 1.176 154 A CA 0.711 52.740 52.037 -0.014 0.000 0.632 154 A CB -0.625 18.368 19.000 -0.012 0.000 0.819 154 A HN 0.308 nan 8.150 nan 0.000 0.445 155 L N -0.497 120.722 121.223 -0.007 0.000 2.093 155 L HA -0.142 4.204 4.340 0.010 0.000 0.208 155 L C 2.466 179.343 176.870 0.012 0.000 1.085 155 L CA 0.960 55.805 54.840 0.008 0.000 0.755 155 L CB -0.441 41.627 42.059 0.016 0.000 0.904 155 L HN 0.349 nan 8.230 nan 0.000 0.435 156 L N -0.708 120.519 121.223 0.006 0.000 2.072 156 L HA -0.167 4.179 4.340 0.010 0.000 0.205 156 L C 2.568 179.438 176.870 0.000 0.000 1.079 156 L CA 1.192 56.036 54.840 0.006 0.000 0.752 156 L CB -0.451 41.606 42.059 -0.004 0.000 0.906 156 L HN 0.168 nan 8.230 nan 0.000 0.436 157 K N 0.233 120.630 120.400 -0.005 0.000 2.152 157 K HA -0.147 4.179 4.320 0.010 0.000 0.206 157 K C 2.110 178.711 176.600 0.001 0.000 1.048 157 K CA 1.375 57.659 56.287 -0.004 0.000 0.933 157 K CB -0.193 32.303 32.500 -0.007 0.000 0.721 157 K HN 0.291 nan 8.250 nan 0.000 0.447 158 A N 0.649 123.472 122.820 0.004 0.000 2.067 158 A HA -0.033 4.293 4.320 0.010 0.000 0.217 158 A C 2.209 179.799 177.584 0.011 0.000 1.156 158 A CA 0.737 52.779 52.037 0.008 0.000 0.683 158 A CB -0.158 18.848 19.000 0.010 0.000 0.808 158 A HN 0.045 nan 8.150 nan 0.000 0.455 159 V N -0.019 119.903 119.914 0.012 0.000 2.379 159 V HA -0.026 4.100 4.120 0.010 0.000 0.245 159 V C 0.639 176.739 176.094 0.010 0.000 1.044 159 V CA 1.768 64.077 62.300 0.015 0.000 1.036 159 V CB -0.318 31.516 31.823 0.019 0.000 0.664 159 V HN 0.645 nan 8.190 nan 0.000 0.453 160 D N -1.747 118.657 120.400 0.006 0.000 2.861 160 D HA 0.197 4.843 4.640 0.010 0.000 0.216 160 D C -2.573 173.727 176.300 -0.001 0.000 1.323 160 D CA -1.247 52.755 54.000 0.003 0.000 0.917 160 D CB 2.313 43.114 40.800 0.001 0.000 1.582 160 D HN -0.076 nan 8.370 nan 0.000 0.576 161 P HA -0.111 nan 4.420 nan 0.000 0.226 161 P C 1.274 178.570 177.300 -0.007 0.000 1.146 161 P CA 0.969 64.067 63.100 -0.004 0.000 0.773 161 P CB 0.213 31.912 31.700 -0.002 0.000 0.772 162 S N -1.782 113.914 115.700 -0.007 0.000 2.446 162 S HA 0.011 4.486 4.470 0.010 0.000 0.225 162 S C 0.811 175.401 174.600 -0.016 0.000 1.016 162 S CA 0.179 58.373 58.200 -0.010 0.000 0.943 162 S CB -1.020 62.175 63.200 -0.008 0.000 0.786 162 S HN 0.028 nan 8.310 nan 0.000 0.508 163 L N 2.670 123.883 121.223 -0.016 0.000 2.395 163 L HA 0.631 4.977 4.340 0.010 0.000 0.269 163 L C 0.347 177.200 176.870 -0.027 0.000 1.133 163 L CA -0.269 54.557 54.840 -0.024 0.000 0.812 163 L CB 1.283 43.330 42.059 -0.020 0.000 1.125 163 L HN 0.446 nan 8.230 nan 0.000 0.452 164 S N 0.246 115.922 115.700 -0.040 0.000 2.611 164 S HA 0.329 4.805 4.470 0.010 0.000 0.268 164 S C 0.288 174.852 174.600 -0.061 0.000 1.156 164 S CA -0.732 57.443 58.200 -0.041 0.000 0.817 164 S CB 0.669 63.849 63.200 -0.034 0.000 1.122 164 S HN 0.550 nan 8.310 nan 0.000 0.466 165 I N -0.571 119.965 120.570 -0.057 0.000 3.010 165 I HA 0.103 4.279 4.170 0.010 0.000 0.271 165 I C 1.118 177.192 176.117 -0.072 0.000 1.293 165 I CA 1.005 62.264 61.300 -0.069 0.000 1.452 165 I CB -0.765 37.204 38.000 -0.052 0.000 1.082 165 I HN 0.532 nan 8.210 nan 0.000 0.484 166 N N 0.711 119.376 118.700 -0.059 0.000 2.270 166 N HA 0.153 4.899 4.740 0.010 0.000 0.198 166 N C 0.064 175.534 175.510 -0.066 0.000 1.117 166 N CA 0.091 53.111 53.050 -0.051 0.000 0.845 166 N CB 0.335 38.804 38.487 -0.031 0.000 0.980 166 N HN 0.332 nan 8.380 nan 0.000 0.486 167 S N 0.663 116.307 115.700 -0.094 0.000 2.580 167 S HA 0.164 4.640 4.470 0.010 0.000 0.274 167 S C 0.955 175.454 174.600 -0.169 0.000 1.329 167 S CA -0.540 57.595 58.200 -0.108 0.000 1.036 167 S CB 1.189 64.326 63.200 -0.106 0.000 0.919 167 S HN 0.330 nan 8.310 nan 0.000 0.515 168 T N 0.035 114.514 114.554 -0.125 0.000 2.828 168 T HA 0.313 4.669 4.350 0.010 0.000 0.290 168 T C 0.859 175.420 174.700 -0.231 0.000 1.019 168 T CA -0.403 61.620 62.100 -0.129 0.000 1.031 168 T CB 0.022 68.883 68.868 -0.011 0.000 1.001 168 T HN 0.336 nan 8.240 nan 0.000 0.531 169 F N 0.617 120.432 119.950 -0.224 0.000 2.102 169 F HA -0.023 4.509 4.527 0.009 0.000 0.298 169 F C 2.423 177.938 175.800 -0.474 0.000 1.105 169 F CA 1.530 59.190 58.000 -0.568 0.000 1.239 169 F CB -0.637 37.660 39.000 -1.172 0.000 0.991 169 F HN 0.543 nan 8.300 nan 0.000 0.474 170 D N -0.074 120.282 120.400 -0.072 0.000 2.133 170 D HA -0.199 4.447 4.640 0.010 0.000 0.195 170 D C 2.191 178.510 176.300 0.033 0.000 0.997 170 D CA 1.292 55.331 54.000 0.067 0.000 0.840 170 D CB -0.448 40.414 40.800 0.104 0.000 0.947 170 D HN 0.394 nan 8.370 nan 0.000 0.452 171 Q N -0.347 119.447 119.800 -0.009 0.000 2.124 171 Q HA -0.043 4.303 4.340 0.010 0.000 0.202 171 Q C 2.377 178.362 176.000 -0.025 0.000 0.977 171 Q CA 0.657 56.450 55.803 -0.016 0.000 0.850 171 Q CB -0.007 28.713 28.738 -0.030 0.000 0.901 171 Q HN 0.327 nan 8.270 nan 0.000 0.429 172 L N -0.238 120.955 121.223 -0.050 0.000 2.291 172 L HA -0.060 4.286 4.340 0.010 0.000 0.214 172 L C 2.356 179.211 176.870 -0.025 0.000 1.120 172 L CA 0.484 55.297 54.840 -0.044 0.000 0.799 172 L CB -0.424 41.595 42.059 -0.067 0.000 0.925 172 L HN 0.200 nan 8.230 nan 0.000 0.446 173 A N 0.343 123.176 122.820 0.022 0.000 1.898 173 A HA -0.131 4.195 4.320 0.010 0.000 0.216 173 A C 2.548 180.134 177.584 0.003 0.000 1.181 173 A CA 1.576 53.633 52.037 0.033 0.000 0.620 173 A CB -0.584 18.515 19.000 0.165 0.000 0.819 173 A HN 0.361 nan 8.150 nan 0.000 0.442 174 A N -0.215 122.615 122.820 0.017 0.000 1.972 174 A HA 0.200 4.526 4.320 0.010 0.000 0.219 174 A C 2.320 179.904 177.584 0.001 0.000 1.169 174 A CA 1.789 53.833 52.037 0.013 0.000 0.635 174 A CB -0.784 18.225 19.000 0.015 0.000 0.810 174 A HN 1.075 nan 8.150 nan 0.000 0.446 175 A N -2.010 120.805 122.820 -0.010 0.000 2.209 175 A HA 0.369 4.695 4.320 0.010 0.000 0.212 175 A C 1.966 179.543 177.584 -0.012 0.000 1.158 175 A CA 1.370 53.401 52.037 -0.010 0.000 0.742 175 A CB -0.857 18.134 19.000 -0.014 0.000 0.790 175 A HN 1.847 nan 8.150 nan 0.000 0.472 176 G N -2.389 106.393 108.800 -0.030 0.000 2.217 176 G HA2 -0.296 3.670 3.960 0.010 0.000 0.246 176 G HA3 -0.296 3.670 3.960 0.010 0.000 0.246 176 G C 1.009 175.856 174.900 -0.088 0.000 0.990 176 G CA 0.594 45.677 45.100 -0.028 0.000 0.627 176 G HN 0.631 nan 8.290 nan 0.000 0.522 177 V N 0.707 120.560 119.914 -0.101 0.000 2.446 177 V HA 0.517 4.643 4.120 0.010 0.000 0.244 177 V C 1.905 177.877 176.094 -0.203 0.000 1.039 177 V CA 2.148 64.405 62.300 -0.071 0.000 1.045 177 V CB -0.161 31.659 31.823 -0.004 0.000 0.681 177 V HN 1.125 nan 8.190 nan 0.000 0.459 178 A N -0.618 122.052 122.820 -0.250 0.000 2.281 178 A HA 0.709 5.035 4.320 0.010 0.000 0.329 178 A C -0.605 176.736 177.584 -0.404 0.000 1.122 178 A CA -0.346 51.613 52.037 -0.130 0.000 0.850 178 A CB 0.591 19.719 19.000 0.212 0.000 1.207 178 A HN 0.548 nan 8.150 nan 0.000 0.495 179 H N -0.128 119.044 119.070 0.170 0.000 3.149 179 H HA 0.463 5.024 4.556 0.010 0.000 0.334 179 H C -0.260 174.846 175.328 -0.370 0.000 1.000 179 H CA -0.158 55.864 56.048 -0.044 0.000 1.415 179 H CB 1.294 31.027 29.762 -0.050 0.000 1.819 179 H HN 0.920 nan 8.280 nan 0.000 0.486 180 A N 2.736 125.280 122.820 -0.460 0.000 2.351 180 A HA 0.574 4.900 4.320 0.010 0.000 0.257 180 A C 0.653 177.987 177.584 -0.416 0.000 1.087 180 A CA 0.023 51.564 52.037 -0.827 0.000 0.798 180 A CB 0.375 18.998 19.000 -0.630 0.000 1.033 180 A HN 0.743 nan 8.150 nan 0.000 0.488 181 T N -0.728 113.582 114.554 -0.406 0.000 2.865 181 T HA 0.743 5.099 4.350 0.010 0.000 0.294 181 T C -2.958 171.634 174.700 -0.179 0.000 1.119 181 T CA -1.741 60.222 62.100 -0.229 0.000 1.007 181 T CB 1.263 70.013 68.868 -0.197 0.000 1.225 181 T HN 0.362 nan 8.240 nan 0.000 0.515 182 P HA 0.554 nan 4.420 nan 0.000 0.278 182 P C -0.736 176.520 177.300 -0.073 0.000 1.270 182 P CA -0.238 62.812 63.100 -0.084 0.000 0.800 182 P CB 0.065 31.728 31.700 -0.062 0.000 1.142 183 A N 0.000 122.789 122.820 -0.052 0.000 2.254 183 A HA 0.000 4.326 4.320 0.010 0.000 0.244 183 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 183 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 183 A HN 0.000 nan 8.150 nan 0.000 0.486