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 3knq_1_B DATA FIRST_RESID 11 DATA SEQUENCE SHIEGSFTNV WKDDKTLDWY ANYEGILWKA TGVVVITGDE TQVYAIWVPV DATA SEQUENCE GLAIPENXXX XXXXXXXXXX XXXXXXXXXP EYGDTPIPGY IYINPLDGTY DATA SEQUENCE PPGTEQNPAN PNPSLEESHP LNTFMFQGNR FRNVNGVLTV YTGTVTVNGK DATA SEQUENCE TYYQYTPVSS KAMYDAYWNG KFRDVAFHSG FNEDPLVAEY QGQLSYLPQP DATA SEQUENCE PVNAP 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.891 174.600 0.486 0.000 1.055 11 S CA 0.000 58.326 58.200 0.210 0.000 1.107 11 S CB 0.000 63.260 63.200 0.099 0.000 0.593 12 H N -0.258 118.963 119.070 0.251 0.000 2.488 12 H HA 0.646 5.237 4.556 0.057 0.000 0.347 12 H C -0.622 174.858 175.328 0.253 0.000 1.174 12 H CA -0.786 55.448 56.048 0.310 0.000 1.307 12 H CB 1.077 30.943 29.762 0.173 0.000 1.517 12 H HN 0.425 nan 8.280 nan 0.000 0.554 13 I N 1.660 122.428 120.570 0.329 0.000 2.382 13 I HA 0.068 4.273 4.170 0.059 0.000 0.286 13 I C -0.217 175.908 176.117 0.013 0.000 1.002 13 I CA -0.250 61.090 61.300 0.067 0.000 1.135 13 I CB 1.659 39.529 38.000 -0.216 0.000 1.288 13 I HN 0.595 nan 8.210 nan 0.000 0.448 14 E N 6.334 126.541 120.200 0.010 0.000 2.014 14 E HA 0.607 4.992 4.350 0.059 0.000 0.275 14 E C -0.276 176.353 176.600 0.048 0.000 0.997 14 E CA -0.267 56.126 56.400 -0.013 0.000 0.804 14 E CB 0.797 30.511 29.700 0.024 0.000 1.090 14 E HN 0.862 nan 8.360 nan 0.000 0.401 15 G N 1.945 110.781 108.800 0.060 0.000 2.340 15 G HA2 0.173 4.168 3.960 0.059 0.000 0.299 15 G HA3 0.173 4.168 3.960 0.059 0.000 0.299 15 G C -1.227 173.764 174.900 0.152 0.000 1.291 15 G CA -0.757 44.414 45.100 0.117 0.000 0.841 15 G HN 0.315 nan 8.290 nan 0.000 0.500 16 S N -0.336 115.369 115.700 0.007 0.000 2.508 16 S HA 0.777 5.282 4.470 0.059 0.000 0.284 16 S C -1.289 173.228 174.600 -0.139 0.000 1.192 16 S CA -0.296 57.913 58.200 0.016 0.000 1.070 16 S CB 0.906 64.081 63.200 -0.043 0.000 1.004 16 S HN 0.361 nan 8.310 nan 0.000 0.493 17 F N 1.232 121.071 119.950 -0.185 0.000 2.482 17 F HA 0.501 5.065 4.527 0.061 0.000 0.331 17 F C 0.843 176.479 175.800 -0.273 0.000 1.115 17 F CA -1.115 56.604 58.000 -0.469 0.000 0.955 17 F CB 1.726 40.119 39.000 -1.011 0.000 1.136 17 F HN 0.429 nan 8.300 nan 0.000 0.452 18 T N 1.411 115.916 114.554 -0.082 0.000 2.912 18 T HA 0.311 4.697 4.350 0.059 0.000 0.280 18 T C 0.077 174.767 174.700 -0.018 0.000 0.989 18 T CA -0.164 61.913 62.100 -0.039 0.000 0.995 18 T CB 0.307 69.147 68.868 -0.047 0.000 1.077 18 T HN 0.668 nan 8.240 nan 0.000 0.531 19 N N -0.299 118.445 118.700 0.074 0.000 2.735 19 N HA -0.147 4.628 4.740 0.059 0.000 0.248 19 N C -0.140 175.514 175.510 0.240 0.000 1.083 19 N CA 0.917 54.048 53.050 0.135 0.000 0.703 19 N CB -1.824 36.719 38.487 0.094 0.000 1.005 19 N HN 0.572 nan 8.380 nan 0.000 0.550 20 V N -2.781 117.276 119.914 0.239 0.000 3.083 20 V HA 0.828 4.983 4.120 0.059 0.000 0.306 20 V C 0.527 176.959 176.094 0.564 0.000 1.077 20 V CA -0.318 62.170 62.300 0.313 0.000 1.073 20 V CB 0.936 32.938 31.823 0.300 0.000 1.081 20 V HN 0.420 nan 8.190 nan 0.000 0.474 21 W N 0.603 122.146 121.300 0.404 0.000 3.137 21 W HA 0.744 5.443 4.660 0.065 0.000 0.324 21 W C -1.131 175.388 176.519 -0.000 0.000 1.253 21 W CA -1.177 56.311 57.345 0.239 0.000 1.183 21 W CB 1.598 31.125 29.460 0.112 0.000 1.424 21 W HN 0.739 nan 8.180 nan 0.000 0.566 22 K N 2.332 122.508 120.400 -0.374 0.000 2.206 22 K HA 0.143 4.499 4.320 0.059 0.000 0.264 22 K C -0.679 175.815 176.600 -0.177 0.000 0.967 22 K CA -0.528 55.227 56.287 -0.887 0.000 0.844 22 K CB 1.354 32.877 32.500 -1.628 0.000 1.099 22 K HN 0.665 nan 8.250 nan 0.000 0.441 23 D N 3.131 123.504 120.400 -0.045 0.000 2.351 23 D HA -0.054 4.621 4.640 0.059 0.000 0.251 23 D C 0.458 176.724 176.300 -0.056 0.000 1.137 23 D CA -0.077 53.971 54.000 0.081 0.000 0.879 23 D CB 1.154 42.057 40.800 0.172 0.000 1.181 23 D HN 0.693 nan 8.370 nan 0.000 0.448 24 D N 3.516 123.877 120.400 -0.065 0.000 2.348 24 D HA -0.133 4.542 4.640 0.059 0.000 0.216 24 D C 1.152 177.334 176.300 -0.197 0.000 0.970 24 D CA 0.964 54.879 54.000 -0.141 0.000 0.889 24 D CB 0.211 40.934 40.800 -0.129 0.000 0.912 24 D HN 0.296 nan 8.370 nan 0.000 0.524 25 K N -0.581 119.741 120.400 -0.130 0.000 2.172 25 K HA 0.039 4.394 4.320 0.059 0.000 0.203 25 K C 2.119 178.666 176.600 -0.088 0.000 1.040 25 K CA 1.223 57.433 56.287 -0.129 0.000 0.974 25 K CB 0.227 32.675 32.500 -0.088 0.000 0.857 25 K HN 0.209 nan 8.250 nan 0.000 0.464 26 T N -1.156 113.381 114.554 -0.028 0.000 3.054 26 T HA 0.103 4.488 4.350 0.059 0.000 0.259 26 T C 0.878 175.581 174.700 0.005 0.000 1.092 26 T CA 0.439 62.545 62.100 0.010 0.000 1.121 26 T CB -0.207 68.710 68.868 0.081 0.000 0.912 26 T HN 0.252 nan 8.240 nan 0.000 0.489 27 L N 0.299 121.503 121.223 -0.031 0.000 4.291 27 L HA -0.129 4.247 4.340 0.059 0.000 0.413 27 L C -0.770 176.092 176.870 -0.013 0.000 1.162 27 L CA 0.280 55.100 54.840 -0.033 0.000 0.961 27 L CB -2.197 39.884 42.059 0.037 0.000 2.095 27 L HN 0.356 nan 8.230 nan 0.000 0.838 28 D N -0.817 119.533 120.400 -0.083 0.000 2.253 28 D HA 0.395 5.070 4.640 0.059 0.000 0.249 28 D C -0.147 175.861 176.300 -0.487 0.000 1.049 28 D CA -0.037 53.855 54.000 -0.179 0.000 0.929 28 D CB 0.886 41.571 40.800 -0.192 0.000 1.176 28 D HN 0.030 nan 8.370 nan 0.000 0.437 29 W N 1.131 122.170 121.300 -0.435 0.000 2.438 29 W HA 0.372 5.061 4.660 0.049 0.000 0.324 29 W C -0.292 175.901 176.519 -0.543 0.000 1.119 29 W CA -0.421 56.687 57.345 -0.396 0.000 1.221 29 W CB 0.599 29.865 29.460 -0.324 0.000 1.253 29 W HN 0.238 nan 8.180 nan 0.000 0.555 30 Y N 0.932 121.113 120.300 -0.198 0.000 2.605 30 Y HA 0.809 5.398 4.550 0.065 0.000 0.343 30 Y C 0.219 175.665 175.900 -0.758 0.000 1.036 30 Y CA -1.464 56.348 58.100 -0.481 0.000 1.065 30 Y CB 2.061 39.923 38.460 -0.997 0.000 1.288 30 Y HN 0.467 nan 8.280 nan 0.000 0.481 31 A N 1.160 123.763 122.820 -0.361 0.000 2.610 31 A HA 0.658 5.014 4.320 0.059 0.000 0.291 31 A C -1.973 175.657 177.584 0.076 0.000 1.086 31 A CA -1.030 50.838 52.037 -0.282 0.000 0.677 31 A CB 1.531 20.191 19.000 -0.568 0.000 1.278 31 A HN 0.659 nan 8.150 nan 0.000 0.414 32 N N 0.401 119.176 118.700 0.124 0.000 2.342 32 N HA 0.635 5.411 4.740 0.059 0.000 0.293 32 N C -1.912 173.631 175.510 0.055 0.000 1.026 32 N CA 0.016 53.194 53.050 0.212 0.000 0.857 32 N CB 1.984 40.611 38.487 0.235 0.000 1.256 32 N HN 0.642 nan 8.380 nan 0.000 0.484 33 Y N 0.333 120.660 120.300 0.046 0.000 2.436 33 Y HA 0.121 4.706 4.550 0.059 0.000 0.327 33 Y C -0.270 175.763 175.900 0.222 0.000 1.138 33 Y CA -0.821 57.228 58.100 -0.085 0.000 1.042 33 Y CB 0.886 38.943 38.460 -0.672 0.000 1.302 33 Y HN 0.724 nan 8.280 nan 0.000 0.439 34 E N 3.748 123.749 120.200 -0.331 0.000 2.440 34 E HA -0.227 4.158 4.350 0.059 0.000 0.246 34 E C 0.969 177.536 176.600 -0.056 0.000 1.165 34 E CA 1.371 57.603 56.400 -0.279 0.000 0.726 34 E CB -1.226 28.223 29.700 -0.419 0.000 1.271 34 E HN 1.403 nan 8.360 nan 0.000 0.397 35 G N -0.670 108.130 108.800 0.001 0.000 2.179 35 G HA2 -0.300 3.696 3.960 0.059 0.000 0.257 35 G HA3 -0.300 3.696 3.960 0.059 0.000 0.257 35 G C 0.176 175.082 174.900 0.011 0.000 1.010 35 G CA 0.448 45.555 45.100 0.012 0.000 0.736 35 G HN 0.357 nan 8.290 nan 0.000 0.513 36 I N -0.229 120.372 120.570 0.051 0.000 2.646 36 I HA 0.556 4.762 4.170 0.059 0.000 0.299 36 I C 0.006 176.081 176.117 -0.070 0.000 1.036 36 I CA -1.324 59.910 61.300 -0.110 0.000 1.074 36 I CB 1.775 39.559 38.000 -0.360 0.000 1.258 36 I HN 0.095 nan 8.210 nan 0.000 0.430 37 L N 5.585 126.722 121.223 -0.142 0.000 2.275 37 L HA 0.458 4.834 4.340 0.059 0.000 0.288 37 L C -1.572 175.271 176.870 -0.046 0.000 1.046 37 L CA 0.137 55.011 54.840 0.057 0.000 0.805 37 L CB 0.763 42.886 42.059 0.106 0.000 1.193 37 L HN 0.391 nan 8.230 nan 0.000 0.426 38 W N 4.561 126.003 121.300 0.236 0.000 2.666 38 W HA 0.579 5.271 4.660 0.054 0.000 0.334 38 W C -0.440 176.323 176.519 0.407 0.000 1.051 38 W CA -0.744 56.801 57.345 0.334 0.000 1.224 38 W CB 1.214 30.935 29.460 0.435 0.000 1.405 38 W HN 0.386 nan 8.180 nan 0.000 0.513 39 K N 1.854 122.537 120.400 0.471 0.000 2.206 39 K HA 0.729 5.084 4.320 0.059 0.000 0.264 39 K C -0.299 176.285 176.600 -0.028 0.000 0.967 39 K CA -0.678 55.625 56.287 0.026 0.000 0.844 39 K CB 1.165 33.631 32.500 -0.057 0.000 1.099 39 K HN 0.613 nan 8.250 nan 0.000 0.441 40 A N 3.346 125.937 122.820 -0.382 0.000 2.438 40 A HA 0.215 4.571 4.320 0.059 0.000 0.280 40 A C 0.240 177.508 177.584 -0.527 0.000 1.160 40 A CA -0.059 51.411 52.037 -0.945 0.000 0.821 40 A CB -0.265 18.039 19.000 -1.160 0.000 1.101 40 A HN 0.849 nan 8.150 nan 0.000 0.515 41 T N 0.283 114.546 114.554 -0.485 0.000 2.841 41 T HA 0.829 5.215 4.350 0.059 0.000 0.276 41 T C 0.845 175.360 174.700 -0.308 0.000 1.003 41 T CA 0.352 62.274 62.100 -0.297 0.000 0.995 41 T CB 0.996 69.740 68.868 -0.207 0.000 1.260 41 T HN 2.450 nan 8.240 nan 0.000 0.581 42 G N -0.053 108.632 108.800 -0.191 0.000 2.552 42 G HA2 -0.187 3.808 3.960 0.059 0.000 0.265 42 G HA3 -0.187 3.808 3.960 0.059 0.000 0.265 42 G C -0.230 174.568 174.900 -0.170 0.000 1.234 42 G CA -0.205 44.796 45.100 -0.165 0.000 0.944 42 G HN 1.453 nan 8.290 nan 0.000 0.568 43 V N 0.710 120.515 119.914 -0.182 0.000 2.455 43 V HA 0.438 4.593 4.120 0.059 0.000 0.273 43 V C 0.718 176.657 176.094 -0.258 0.000 1.045 43 V CA -0.175 62.037 62.300 -0.147 0.000 0.976 43 V CB 1.105 32.880 31.823 -0.081 0.000 0.993 43 V HN 0.766 nan 8.190 nan 0.000 0.475 44 V N 6.604 126.400 119.914 -0.197 0.000 2.370 44 V HA 0.458 4.613 4.120 0.059 0.000 0.283 44 V C -0.179 175.780 176.094 -0.225 0.000 1.023 44 V CA -0.474 61.654 62.300 -0.286 0.000 0.857 44 V CB 1.805 33.508 31.823 -0.201 0.000 0.985 44 V HN 0.586 nan 8.190 nan 0.000 0.443 45 V N 6.722 126.474 119.914 -0.271 0.000 2.444 45 V HA 0.574 4.730 4.120 0.059 0.000 0.294 45 V C -0.501 175.342 176.094 -0.418 0.000 1.022 45 V CA -0.449 61.696 62.300 -0.257 0.000 0.850 45 V CB 1.599 33.390 31.823 -0.053 0.000 0.992 45 V HN 0.698 nan 8.190 nan 0.000 0.426 46 I N 3.309 123.436 120.570 -0.738 0.000 2.530 46 I HA 0.554 4.759 4.170 0.059 0.000 0.297 46 I C 0.745 176.390 176.117 -0.786 0.000 1.011 46 I CA -0.323 60.440 61.300 -0.894 0.000 1.107 46 I CB 2.274 39.519 38.000 -1.258 0.000 1.285 46 I HN 0.739 nan 8.210 nan 0.000 0.436 47 T N 1.056 115.362 114.554 -0.413 0.000 2.860 47 T HA 0.278 4.663 4.350 0.059 0.000 0.299 47 T C 1.417 176.108 174.700 -0.016 0.000 1.045 47 T CA -0.153 61.839 62.100 -0.179 0.000 1.071 47 T CB 1.147 69.971 68.868 -0.073 0.000 0.985 47 T HN 0.826 nan 8.240 nan 0.000 0.537 48 G N 1.630 110.493 108.800 0.104 0.000 2.505 48 G HA2 -0.292 3.704 3.960 0.059 0.000 0.220 48 G HA3 -0.292 3.704 3.960 0.059 0.000 0.220 48 G C 1.044 176.036 174.900 0.154 0.000 1.145 48 G CA 1.126 46.337 45.100 0.186 0.000 0.761 48 G HN 0.962 nan 8.290 nan 0.000 0.571 49 D N -0.233 120.223 120.400 0.093 0.000 2.328 49 D HA 0.148 4.824 4.640 0.059 0.000 0.221 49 D C 0.567 176.922 176.300 0.091 0.000 1.072 49 D CA 0.247 54.299 54.000 0.088 0.000 0.850 49 D CB -0.150 40.690 40.800 0.067 0.000 0.922 49 D HN 0.332 nan 8.370 nan 0.000 0.516 50 E N -1.129 119.103 120.200 0.054 0.000 2.791 50 E HA -0.221 4.165 4.350 0.059 0.000 0.271 50 E C 0.966 177.578 176.600 0.019 0.000 1.044 50 E CA 1.247 57.639 56.400 -0.013 0.000 0.814 50 E CB -2.538 27.245 29.700 0.138 0.000 1.400 50 E HN 0.578 nan 8.360 nan 0.000 0.423 51 T N -3.491 111.079 114.554 0.027 0.000 2.978 51 T HA -0.002 4.384 4.350 0.059 0.000 0.262 51 T C 0.821 175.547 174.700 0.044 0.000 1.063 51 T CA 0.755 62.896 62.100 0.068 0.000 1.140 51 T CB 0.294 69.215 68.868 0.089 0.000 0.886 51 T HN 0.216 nan 8.240 nan 0.000 0.470 52 Q N 0.130 119.916 119.800 -0.023 0.000 2.394 52 Q HA 0.695 5.071 4.340 0.059 0.000 0.273 52 Q C -1.873 174.051 176.000 -0.127 0.000 1.089 52 Q CA -0.843 54.937 55.803 -0.038 0.000 0.812 52 Q CB 3.267 31.990 28.738 -0.025 0.000 1.353 52 Q HN 0.096 nan 8.270 nan 0.000 0.438 53 V N 2.168 122.066 119.914 -0.027 0.000 2.577 53 V HA 0.295 4.450 4.120 0.059 0.000 0.303 53 V C -1.563 174.626 176.094 0.158 0.000 1.042 53 V CA -0.830 61.432 62.300 -0.064 0.000 0.872 53 V CB 1.487 33.248 31.823 -0.104 0.000 0.998 53 V HN 0.675 nan 8.190 nan 0.000 0.423 54 Y N 4.748 124.952 120.300 -0.159 0.000 2.335 54 Y HA 0.816 5.404 4.550 0.064 0.000 0.339 54 Y C 0.022 175.706 175.900 -0.360 0.000 0.987 54 Y CA -0.252 57.748 58.100 -0.166 0.000 1.140 54 Y CB 1.091 39.454 38.460 -0.162 0.000 1.173 54 Y HN 0.856 nan 8.280 nan 0.000 0.486 55 A N 5.398 127.608 122.820 -1.018 0.000 2.535 55 A HA 0.650 5.005 4.320 0.059 0.000 0.296 55 A C -1.630 175.343 177.584 -1.017 0.000 1.248 55 A CA -0.956 50.361 52.037 -1.200 0.000 0.686 55 A CB 0.774 18.893 19.000 -1.468 0.000 1.315 55 A HN 0.618 nan 8.150 nan 0.000 0.460 56 I N 0.992 121.122 120.570 -0.733 0.000 2.282 56 I HA 0.150 4.355 4.170 0.059 0.000 0.290 56 I C -1.156 174.719 176.117 -0.405 0.000 1.090 56 I CA 0.183 61.234 61.300 -0.416 0.000 1.231 56 I CB 0.264 38.128 38.000 -0.227 0.000 1.434 56 I HN 0.516 nan 8.210 nan 0.000 0.487 57 W N 6.311 127.490 121.300 -0.203 0.000 2.437 57 W HA 0.334 5.039 4.660 0.076 0.000 0.312 57 W C -0.148 176.483 176.519 0.186 0.000 1.242 57 W CA -0.466 56.853 57.345 -0.044 0.000 1.340 57 W CB 0.525 29.859 29.460 -0.210 0.000 1.327 57 W HN 0.137 nan 8.180 nan 0.000 0.476 58 V N 6.968 127.017 119.914 0.225 0.000 2.465 58 V HA 0.267 4.422 4.120 0.059 0.000 0.279 58 V C -1.662 174.544 176.094 0.186 0.000 1.045 58 V CA -2.264 60.014 62.300 -0.037 0.000 0.938 58 V CB 1.231 32.848 31.823 -0.344 0.000 0.986 58 V HN 0.252 nan 8.190 nan 0.000 0.467 59 P HA 0.118 nan 4.420 nan 0.000 0.276 59 P C 0.435 177.626 177.300 -0.181 0.000 1.253 59 P CA 0.134 62.966 63.100 -0.447 0.000 0.766 59 P CB 1.271 32.544 31.700 -0.712 0.000 0.845 60 V N 1.118 120.968 119.914 -0.106 0.000 3.661 60 V HA 0.593 4.748 4.120 0.059 0.000 0.271 60 V C 0.702 176.775 176.094 -0.034 0.000 1.315 60 V CA 0.841 63.137 62.300 -0.007 0.000 1.072 60 V CB -0.238 31.652 31.823 0.112 0.000 0.830 60 V HN 0.673 nan 8.190 nan 0.000 0.443 61 G N -0.458 108.286 108.800 -0.093 0.000 2.325 61 G HA2 0.354 4.349 3.960 0.059 0.000 0.295 61 G HA3 0.354 4.349 3.960 0.059 0.000 0.295 61 G C -1.985 172.856 174.900 -0.098 0.000 1.274 61 G CA -0.420 44.634 45.100 -0.076 0.000 0.857 61 G HN 0.157 nan 8.290 nan 0.000 0.499 62 L N 1.305 122.493 121.223 -0.057 0.000 2.371 62 L HA 0.651 5.027 4.340 0.059 0.000 0.272 62 L C 1.199 178.067 176.870 -0.004 0.000 1.124 62 L CA -0.051 54.764 54.840 -0.043 0.000 0.816 62 L CB 0.927 42.968 42.059 -0.031 0.000 1.129 62 L HN 1.067 nan 8.230 nan 0.000 0.448 63 A N 5.856 128.687 122.820 0.019 0.000 2.531 63 A HA 0.310 4.666 4.320 0.059 0.000 0.236 63 A C -0.223 177.396 177.584 0.058 0.000 1.062 63 A CA 0.140 52.224 52.037 0.078 0.000 0.760 63 A CB -0.222 18.830 19.000 0.087 0.000 0.995 63 A HN 0.628 nan 8.150 nan 0.000 0.501 64 I N 3.698 124.320 120.570 0.086 0.000 2.420 64 I HA 0.313 4.518 4.170 0.059 0.000 0.282 64 I C -1.681 174.403 176.117 -0.056 0.000 1.019 64 I CA -1.536 59.764 61.300 0.001 0.000 1.130 64 I CB 2.251 40.234 38.000 -0.028 0.000 1.262 64 I HN 0.487 nan 8.210 nan 0.000 0.454 65 P HA 0.005 nan 4.420 nan 0.000 0.236 65 P C 0.938 178.140 177.300 -0.164 0.000 1.177 65 P CA 0.863 63.911 63.100 -0.087 0.000 0.773 65 P CB 0.494 32.167 31.700 -0.045 0.000 0.878 66 E N 0.006 120.093 120.200 -0.189 0.000 2.153 66 E HA -0.099 4.286 4.350 0.059 0.000 0.194 66 E C 0.803 177.197 176.600 -0.342 0.000 0.988 66 E CA 0.766 57.039 56.400 -0.212 0.000 0.811 66 E CB -0.532 29.067 29.700 -0.168 0.000 0.746 66 E HN 0.369 nan 8.360 nan 0.000 0.466 91 E N -1.012 118.860 120.200 -0.546 0.000 2.343 91 E HA 0.655 5.041 4.350 0.059 0.000 0.270 91 E C -1.483 174.666 176.600 -0.752 0.000 0.895 91 E CA -0.557 55.566 56.400 -0.462 0.000 0.767 91 E CB 2.129 31.701 29.700 -0.213 0.000 1.248 91 E HN 0.393 nan 8.360 nan 0.000 0.440 92 Y N -0.776 119.518 120.300 -0.010 0.000 2.504 92 Y HA 0.519 5.105 4.550 0.060 0.000 0.344 92 Y C 0.544 176.434 175.900 -0.015 0.000 1.023 92 Y CA -1.005 57.087 58.100 -0.014 0.000 1.020 92 Y CB 2.105 40.554 38.460 -0.019 0.000 1.282 92 Y HN 0.626 nan 8.280 nan 0.000 0.454 93 G N 0.051 108.935 108.800 0.140 0.000 2.531 93 G HA2 0.338 4.334 3.960 0.059 0.000 0.281 93 G HA3 0.338 4.334 3.960 0.059 0.000 0.281 93 G C -0.340 174.591 174.900 0.052 0.000 1.382 93 G CA -0.342 44.798 45.100 0.067 0.000 1.045 93 G HN 0.734 nan 8.290 nan 0.000 0.533 94 D N -1.938 118.473 120.400 0.018 0.000 2.513 94 D HA 0.108 4.784 4.640 0.059 0.000 0.222 94 D C 0.777 177.062 176.300 -0.024 0.000 1.210 94 D CA 0.068 54.065 54.000 -0.005 0.000 0.825 94 D CB -0.100 40.696 40.800 -0.006 0.000 1.037 94 D HN 0.433 nan 8.370 nan 0.000 0.506 95 T N -2.252 112.289 114.554 -0.021 0.000 2.918 95 T HA 0.633 5.019 4.350 0.059 0.000 0.286 95 T C -2.873 171.800 174.700 -0.044 0.000 1.026 95 T CA -2.003 60.073 62.100 -0.040 0.000 1.031 95 T CB 1.970 70.816 68.868 -0.036 0.000 1.046 95 T HN -0.245 nan 8.240 nan 0.000 0.479 96 P HA 0.276 nan 4.420 nan 0.000 0.267 96 P C -0.247 177.076 177.300 0.039 0.000 1.205 96 P CA -0.364 62.706 63.100 -0.050 0.000 0.765 96 P CB 0.080 31.709 31.700 -0.119 0.000 0.828 97 I N 1.480 122.093 120.570 0.071 0.000 2.437 97 I HA 0.570 4.776 4.170 0.059 0.000 0.298 97 I C -2.452 173.747 176.117 0.136 0.000 0.984 97 I CA -3.388 57.972 61.300 0.100 0.000 1.214 97 I CB 1.699 39.730 38.000 0.051 0.000 1.365 97 I HN 0.078 nan 8.210 nan 0.000 0.469 98 P HA 0.312 nan 4.420 nan 0.000 0.269 98 P C -0.199 177.028 177.300 -0.122 0.000 1.215 98 P CA 0.237 63.294 63.100 -0.072 0.000 0.780 98 P CB 1.064 32.748 31.700 -0.028 0.000 0.898 99 G N 0.796 109.464 108.800 -0.220 0.000 2.600 99 G HA2 0.583 4.579 3.960 0.059 0.000 0.293 99 G HA3 0.583 4.579 3.960 0.059 0.000 0.293 99 G C -1.928 172.884 174.900 -0.147 0.000 1.408 99 G CA -0.830 44.157 45.100 -0.188 0.000 0.782 99 G HN 0.531 nan 8.290 nan 0.000 0.482 100 Y N -1.072 119.138 120.300 -0.149 0.000 2.457 100 Y HA 0.802 5.385 4.550 0.054 0.000 0.333 100 Y C -0.064 175.776 175.900 -0.100 0.000 1.119 100 Y CA -1.772 56.246 58.100 -0.137 0.000 1.143 100 Y CB 1.215 39.590 38.460 -0.143 0.000 1.230 100 Y HN 0.369 nan 8.280 nan 0.000 0.469 101 I N 3.983 124.608 120.570 0.093 0.000 2.363 101 I HA 0.048 4.253 4.170 0.059 0.000 0.292 101 I C -0.601 175.644 176.117 0.214 0.000 1.075 101 I CA -0.354 60.991 61.300 0.075 0.000 1.333 101 I CB -0.109 37.926 38.000 0.059 0.000 1.415 101 I HN 0.613 nan 8.210 nan 0.000 0.502 102 Y N 7.966 128.279 120.300 0.021 0.000 2.442 102 Y HA 0.303 4.894 4.550 0.069 0.000 0.330 102 Y C 0.051 176.029 175.900 0.130 0.000 1.129 102 Y CA -0.275 57.890 58.100 0.107 0.000 1.365 102 Y CB 0.471 38.944 38.460 0.023 0.000 1.233 102 Y HN 0.386 nan 8.280 nan 0.000 0.529 103 I N 7.313 127.721 120.570 -0.271 0.000 2.347 103 I HA 0.084 4.289 4.170 0.059 0.000 0.283 103 I C -0.023 175.795 176.117 -0.497 0.000 1.058 103 I CA -0.565 60.624 61.300 -0.185 0.000 1.202 103 I CB 0.209 38.290 38.000 0.135 0.000 1.386 103 I HN 0.612 nan 8.210 nan 0.000 0.475 104 N N 9.105 127.553 118.700 -0.419 0.000 2.429 104 N HA 0.045 4.820 4.740 0.059 0.000 0.271 104 N C -1.602 173.877 175.510 -0.053 0.000 1.272 104 N CA -1.073 51.830 53.050 -0.246 0.000 0.921 104 N CB 1.225 39.732 38.487 0.033 0.000 1.128 104 N HN 0.313 nan 8.380 nan 0.000 0.481 105 P HA 0.010 nan 4.420 nan 0.000 0.242 105 P C 0.368 177.733 177.300 0.107 0.000 1.197 105 P CA 0.727 63.908 63.100 0.135 0.000 0.765 105 P CB 0.262 32.162 31.700 0.333 0.000 0.936 106 L N 0.343 121.606 121.223 0.067 0.000 3.218 106 L HA 0.185 4.560 4.340 0.059 0.000 0.279 106 L C 1.041 177.945 176.870 0.056 0.000 1.287 106 L CA -0.097 54.778 54.840 0.057 0.000 1.024 106 L CB 0.169 42.245 42.059 0.029 0.000 1.409 106 L HN -0.095 nan 8.230 nan 0.000 0.580 107 D N -0.437 120.002 120.400 0.065 0.000 2.323 107 D HA -0.022 4.654 4.640 0.059 0.000 0.209 107 D C 1.542 177.879 176.300 0.062 0.000 0.973 107 D CA 0.879 54.913 54.000 0.057 0.000 0.874 107 D CB 0.239 41.069 40.800 0.051 0.000 0.930 107 D HN 0.224 nan 8.370 nan 0.000 0.521 108 G N -0.169 108.678 108.800 0.077 0.000 2.148 108 G HA2 -0.346 3.649 3.960 0.059 0.000 0.254 108 G HA3 -0.346 3.649 3.960 0.059 0.000 0.254 108 G C 1.129 176.082 174.900 0.088 0.000 0.981 108 G CA 1.090 46.233 45.100 0.072 0.000 0.670 108 G HN 0.630 nan 8.290 nan 0.000 0.528 109 T N -3.869 110.755 114.554 0.116 0.000 3.023 109 T HA 0.158 4.544 4.350 0.059 0.000 0.266 109 T C 1.020 175.848 174.700 0.213 0.000 1.093 109 T CA 1.541 63.721 62.100 0.134 0.000 1.129 109 T CB 0.200 69.136 68.868 0.114 0.000 0.899 109 T HN 0.914 nan 8.240 nan 0.000 0.491 110 Y N 3.300 123.630 120.300 0.050 0.000 2.511 110 Y HA 0.397 4.972 4.550 0.041 0.000 0.356 110 Y C -2.821 173.089 175.900 0.016 0.000 1.002 110 Y CA -3.729 54.387 58.100 0.026 0.000 1.127 110 Y CB 1.154 39.618 38.460 0.007 0.000 1.137 110 Y HN 0.051 nan 8.280 nan 0.000 0.652 111 P HA 0.099 nan 4.420 nan 0.000 0.267 111 P C -2.729 174.461 177.300 -0.182 0.000 1.205 111 P CA -0.884 62.169 63.100 -0.078 0.000 0.765 111 P CB 0.921 32.598 31.700 -0.039 0.000 0.828 112 P HA 0.046 nan 4.420 nan 0.000 0.274 112 P C 0.753 178.000 177.300 -0.088 0.000 1.246 112 P CA 0.487 63.514 63.100 -0.121 0.000 0.795 112 P CB 0.156 31.837 31.700 -0.032 0.000 1.006 113 G N -0.568 108.186 108.800 -0.076 0.000 2.198 113 G HA2 -0.176 3.819 3.960 0.059 0.000 0.260 113 G HA3 -0.176 3.819 3.960 0.059 0.000 0.260 113 G C 0.242 175.108 174.900 -0.057 0.000 1.025 113 G CA 0.635 45.705 45.100 -0.050 0.000 0.769 113 G HN 0.947 nan 8.290 nan 0.000 0.507 114 T N -4.566 109.935 114.554 -0.089 0.000 2.883 114 T HA 0.726 5.112 4.350 0.059 0.000 0.284 114 T C 0.937 175.591 174.700 -0.076 0.000 1.041 114 T CA 0.263 62.316 62.100 -0.080 0.000 1.007 114 T CB 2.108 70.920 68.868 -0.093 0.000 1.220 114 T HN -0.047 nan 8.240 nan 0.000 0.552 115 E N 0.422 120.591 120.200 -0.051 0.000 2.051 115 E HA -0.204 4.181 4.350 0.059 0.000 0.192 115 E C 2.141 178.718 176.600 -0.039 0.000 0.991 115 E CA 1.763 58.144 56.400 -0.033 0.000 0.799 115 E CB -0.194 29.497 29.700 -0.015 0.000 0.748 115 E HN 0.784 nan 8.360 nan 0.000 0.449 116 Q N 0.247 120.017 119.800 -0.051 0.000 2.020 116 Q HA -0.143 4.232 4.340 0.059 0.000 0.202 116 Q C 0.723 176.619 176.000 -0.172 0.000 0.982 116 Q CA 1.120 56.906 55.803 -0.028 0.000 0.838 116 Q CB -0.576 28.181 28.738 0.032 0.000 0.899 116 Q HN -0.020 nan 8.270 nan 0.000 0.423 117 N N 2.332 120.767 118.700 -0.441 0.000 2.621 117 N HA 0.187 4.962 4.740 0.059 0.000 0.237 117 N C -2.184 173.171 175.510 -0.258 0.000 0.997 117 N CA -2.384 50.289 53.050 -0.628 0.000 0.918 117 N CB 1.583 39.357 38.487 -1.189 0.000 1.122 117 N HN -0.036 nan 8.380 nan 0.000 0.510 118 P HA 0.050 nan 4.420 nan 0.000 0.245 118 P C 0.052 177.338 177.300 -0.022 0.000 1.212 118 P CA 0.086 63.158 63.100 -0.048 0.000 0.774 118 P CB 0.043 31.741 31.700 -0.004 0.000 0.999 119 A N 1.328 124.135 122.820 -0.022 0.000 2.555 119 A HA -0.053 4.303 4.320 0.059 0.000 0.233 119 A C 0.745 178.338 177.584 0.015 0.000 1.060 119 A CA -0.072 51.981 52.037 0.027 0.000 0.759 119 A CB -0.602 18.436 19.000 0.063 0.000 0.995 119 A HN 0.197 nan 8.150 nan 0.000 0.506 120 N N 2.598 121.318 118.700 0.033 0.000 2.411 120 N HA 0.025 4.800 4.740 0.059 0.000 0.265 120 N C -1.746 173.778 175.510 0.024 0.000 1.266 120 N CA -0.875 52.190 53.050 0.025 0.000 0.889 120 N CB 0.876 39.382 38.487 0.032 0.000 1.069 120 N HN 0.343 nan 8.380 nan 0.000 0.476 121 P HA 0.072 nan 4.420 nan 0.000 0.249 121 P C -0.640 176.669 177.300 0.014 0.000 1.229 121 P CA 0.237 63.342 63.100 0.009 0.000 0.788 121 P CB 0.166 31.862 31.700 -0.006 0.000 1.072 122 N N 1.748 120.458 118.700 0.018 0.000 2.438 122 N HA 0.274 5.049 4.740 0.059 0.000 0.282 122 N C -2.530 172.996 175.510 0.026 0.000 1.037 122 N CA -1.383 51.676 53.050 0.015 0.000 0.942 122 N CB 0.890 39.382 38.487 0.009 0.000 1.136 122 N HN 0.050 nan 8.380 nan 0.000 0.481 123 P HA 0.067 nan 4.420 nan 0.000 0.271 123 P C -0.291 177.033 177.300 0.039 0.000 1.218 123 P CA -0.261 62.861 63.100 0.036 0.000 0.780 123 P CB 0.609 32.317 31.700 0.014 0.000 0.901 124 S N 2.233 117.980 115.700 0.078 0.000 2.608 124 S HA 0.557 5.062 4.470 0.059 0.000 0.291 124 S C -0.519 174.143 174.600 0.103 0.000 1.146 124 S CA -0.770 57.476 58.200 0.075 0.000 1.043 124 S CB 0.505 63.760 63.200 0.091 0.000 1.037 124 S HN 0.140 nan 8.310 nan 0.000 0.520 125 L N 2.873 124.134 121.223 0.064 0.000 2.283 125 L HA 0.493 4.868 4.340 0.059 0.000 0.281 125 L C 0.220 177.273 176.870 0.304 0.000 1.033 125 L CA -0.095 54.808 54.840 0.105 0.000 0.848 125 L CB 0.587 42.507 42.059 -0.232 0.000 1.226 125 L HN 0.788 nan 8.230 nan 0.000 0.429 126 E N 2.358 122.767 120.200 0.349 0.000 2.331 126 E HA 0.126 4.511 4.350 0.059 0.000 0.272 126 E C 0.601 177.397 176.600 0.327 0.000 1.036 126 E CA -0.225 56.344 56.400 0.282 0.000 0.864 126 E CB 1.638 31.423 29.700 0.142 0.000 1.035 126 E HN 0.454 nan 8.360 nan 0.000 0.408 127 E N 0.615 120.910 120.200 0.158 0.000 2.274 127 E HA -0.063 4.323 4.350 0.059 0.000 0.194 127 E C 0.231 176.880 176.600 0.081 0.000 0.996 127 E CA 0.534 56.900 56.400 -0.058 0.000 0.840 127 E CB 0.286 29.942 29.700 -0.072 0.000 0.772 127 E HN 0.420 nan 8.360 nan 0.000 0.491 128 S N -0.724 115.020 115.700 0.074 0.000 2.550 128 S HA 0.254 4.760 4.470 0.059 0.000 0.270 128 S C -0.703 173.725 174.600 -0.287 0.000 1.145 128 S CA -1.061 57.074 58.200 -0.108 0.000 0.852 128 S CB 1.349 64.505 63.200 -0.074 0.000 1.119 128 S HN 0.029 nan 8.310 nan 0.000 0.465 129 H N 2.503 121.229 119.070 -0.573 0.000 2.964 129 H HA 0.240 4.831 4.556 0.058 0.000 0.328 129 H C -2.073 173.042 175.328 -0.355 0.000 1.030 129 H CA -0.102 55.664 56.048 -0.471 0.000 1.445 129 H CB 0.350 29.802 29.762 -0.517 0.000 1.449 129 H HN 0.483 nan 8.280 nan 0.000 0.581 130 P HA 0.036 nan 4.420 nan 0.000 0.271 130 P C 0.210 177.390 177.300 -0.200 0.000 1.218 130 P CA -0.236 62.712 63.100 -0.253 0.000 0.780 130 P CB 0.897 32.380 31.700 -0.361 0.000 0.901 131 L N 2.329 123.457 121.223 -0.158 0.000 2.473 131 L HA 0.093 4.469 4.340 0.059 0.000 0.268 131 L C 1.305 178.111 176.870 -0.106 0.000 1.215 131 L CA 0.092 54.833 54.840 -0.164 0.000 0.823 131 L CB -0.414 41.556 42.059 -0.149 0.000 1.099 131 L HN 0.516 nan 8.230 nan 0.000 0.483 132 N N -0.729 117.915 118.700 -0.093 0.000 2.747 132 N HA -0.158 4.618 4.740 0.059 0.000 0.249 132 N C -0.013 175.513 175.510 0.026 0.000 1.107 132 N CA 0.960 54.004 53.050 -0.011 0.000 0.707 132 N CB -1.490 37.034 38.487 0.063 0.000 1.054 132 N HN 0.900 nan 8.380 nan 0.000 0.555 133 T N -1.206 113.329 114.554 -0.032 0.000 2.849 133 T HA 0.612 4.998 4.350 0.059 0.000 0.284 133 T C 0.170 174.910 174.700 0.065 0.000 1.004 133 T CA -0.656 61.428 62.100 -0.028 0.000 1.021 133 T CB 1.144 69.962 68.868 -0.082 0.000 1.013 133 T HN 0.263 nan 8.240 nan 0.000 0.527 134 F N -0.478 119.478 119.950 0.010 0.000 2.588 134 F HA 0.753 5.312 4.527 0.055 0.000 0.314 134 F C -0.720 175.143 175.800 0.105 0.000 1.069 134 F CA -1.811 56.202 58.000 0.022 0.000 0.931 134 F CB 1.531 40.530 39.000 -0.002 0.000 1.260 134 F HN 0.281 nan 8.300 nan 0.000 0.465 135 M N 3.740 123.521 119.600 0.302 0.000 2.144 135 M HA 0.351 4.867 4.480 0.059 0.000 0.356 135 M C -1.527 175.052 176.300 0.464 0.000 1.217 135 M CA -0.345 55.114 55.300 0.266 0.000 1.087 135 M CB 0.828 33.515 32.600 0.145 0.000 1.609 135 M HN 0.796 nan 8.290 nan 0.000 0.467 136 F N 3.689 123.828 119.950 0.316 0.000 2.579 136 F HA 0.320 4.876 4.527 0.049 0.000 0.325 136 F C 0.166 176.132 175.800 0.277 0.000 1.162 136 F CA -0.343 57.830 58.000 0.290 0.000 0.946 136 F CB 0.968 40.087 39.000 0.198 0.000 1.211 136 F HN 0.810 nan 8.300 nan 0.000 0.447 137 Q N 4.271 123.808 119.800 -0.439 0.000 2.475 137 Q HA -0.220 4.155 4.340 0.059 0.000 0.280 137 Q C 1.099 177.162 176.000 0.107 0.000 1.234 137 Q CA 1.078 56.688 55.803 -0.322 0.000 0.873 137 Q CB -1.762 26.752 28.738 -0.373 0.000 1.256 137 Q HN 1.543 nan 8.270 nan 0.000 0.475 138 G N -0.977 107.878 108.800 0.093 0.000 2.184 138 G HA2 -0.294 3.701 3.960 0.059 0.000 0.264 138 G HA3 -0.294 3.701 3.960 0.059 0.000 0.264 138 G C -0.075 174.893 174.900 0.113 0.000 0.975 138 G CA 0.252 45.433 45.100 0.135 0.000 0.642 138 G HN 0.361 nan 8.290 nan 0.000 0.536 139 N N -0.084 118.690 118.700 0.123 0.000 2.443 139 N HA 0.498 5.274 4.740 0.059 0.000 0.295 139 N C -0.063 175.334 175.510 -0.189 0.000 1.076 139 N CA -0.524 52.492 53.050 -0.056 0.000 0.919 139 N CB 1.331 39.764 38.487 -0.090 0.000 1.176 139 N HN 0.379 nan 8.380 nan 0.000 0.487 140 R N 2.174 122.440 120.500 -0.390 0.000 2.215 140 R HA 0.349 4.724 4.340 0.059 0.000 0.336 140 R C -1.122 174.837 176.300 -0.569 0.000 0.996 140 R CA -0.316 55.584 56.100 -0.333 0.000 0.847 140 R CB 0.106 30.305 30.300 -0.170 0.000 1.127 140 R HN 0.356 nan 8.270 nan 0.000 0.465 141 F N 2.507 122.177 119.950 -0.468 0.000 2.480 141 F HA 0.500 5.059 4.527 0.054 0.000 0.329 141 F C 0.512 175.966 175.800 -0.578 0.000 1.091 141 F CA -0.815 56.810 58.000 -0.626 0.000 0.972 141 F CB 1.627 39.937 39.000 -1.150 0.000 1.150 141 F HN 0.229 nan 8.300 nan 0.000 0.467 142 R N 2.338 122.802 120.500 -0.060 0.000 2.437 142 R HA 0.367 4.742 4.340 0.059 0.000 0.310 142 R C -1.417 174.855 176.300 -0.047 0.000 0.955 142 R CA -0.722 55.350 56.100 -0.047 0.000 0.851 142 R CB 1.199 31.471 30.300 -0.047 0.000 1.161 142 R HN 0.726 nan 8.270 nan 0.000 0.446 143 N N 3.195 121.881 118.700 -0.024 0.000 2.424 143 N HA 0.205 4.981 4.740 0.059 0.000 0.271 143 N C -1.586 173.918 175.510 -0.010 0.000 0.985 143 N CA -0.417 52.590 53.050 -0.073 0.000 0.921 143 N CB 1.790 40.201 38.487 -0.127 0.000 1.149 143 N HN 0.251 nan 8.380 nan 0.000 0.492 144 V N 4.555 124.476 119.914 0.012 0.000 2.266 144 V HA 0.347 4.503 4.120 0.059 0.000 0.271 144 V C -0.136 176.021 176.094 0.104 0.000 1.032 144 V CA -0.885 61.450 62.300 0.058 0.000 0.806 144 V CB 0.119 31.968 31.823 0.044 0.000 1.052 144 V HN 0.862 nan 8.190 nan 0.000 0.449 145 N N 4.041 122.837 118.700 0.159 0.000 2.725 145 N HA -0.216 4.560 4.740 0.059 0.000 0.251 145 N C 1.162 176.835 175.510 0.272 0.000 1.031 145 N CA 1.273 54.457 53.050 0.224 0.000 0.720 145 N CB -0.897 37.692 38.487 0.171 0.000 0.930 145 N HN 1.381 nan 8.380 nan 0.000 0.543 146 G N -2.660 106.318 108.800 0.296 0.000 2.157 146 G HA2 -0.288 3.707 3.960 0.059 0.000 0.248 146 G HA3 -0.288 3.707 3.960 0.059 0.000 0.248 146 G C -0.076 174.954 174.900 0.218 0.000 0.979 146 G CA 0.218 45.523 45.100 0.343 0.000 0.650 146 G HN 0.455 nan 8.290 nan 0.000 0.529 147 V N 2.032 122.017 119.914 0.119 0.000 2.357 147 V HA 0.619 4.774 4.120 0.059 0.000 0.284 147 V C 0.511 176.606 176.094 0.000 0.000 1.018 147 V CA -0.651 61.742 62.300 0.155 0.000 0.841 147 V CB 1.474 33.385 31.823 0.146 0.000 0.991 147 V HN 0.324 nan 8.190 nan 0.000 0.437 148 L N 5.485 126.678 121.223 -0.050 0.000 2.295 148 L HA 0.765 5.140 4.340 0.059 0.000 0.285 148 L C 0.342 177.228 176.870 0.026 0.000 1.035 148 L CA -0.268 54.466 54.840 -0.176 0.000 0.806 148 L CB 1.886 43.596 42.059 -0.581 0.000 1.214 148 L HN 0.735 nan 8.230 nan 0.000 0.426 149 T N -0.225 114.375 114.554 0.076 0.000 2.907 149 T HA 0.695 5.080 4.350 0.059 0.000 0.292 149 T C -0.766 173.994 174.700 0.101 0.000 1.043 149 T CA -0.827 61.355 62.100 0.136 0.000 1.003 149 T CB 2.439 71.429 68.868 0.204 0.000 1.084 149 T HN 0.310 nan 8.240 nan 0.000 0.483 150 V N 2.091 121.967 119.914 -0.063 0.000 2.735 150 V HA 0.558 4.713 4.120 0.059 0.000 0.310 150 V C -1.511 174.238 176.094 -0.574 0.000 1.061 150 V CA -1.172 60.871 62.300 -0.429 0.000 0.913 150 V CB 1.761 33.259 31.823 -0.541 0.000 1.005 150 V HN 0.953 nan 8.190 nan 0.000 0.428 151 Y N 4.775 124.501 120.300 -0.958 0.000 2.537 151 Y HA 0.375 4.961 4.550 0.059 0.000 0.339 151 Y C 1.134 176.737 175.900 -0.495 0.000 1.066 151 Y CA 0.432 57.917 58.100 -1.025 0.000 1.357 151 Y CB 1.060 39.082 38.460 -0.731 0.000 1.175 151 Y HN 0.758 nan 8.280 nan 0.000 0.525 152 T N 2.952 117.058 114.554 -0.748 0.000 3.269 152 T HA 0.595 4.980 4.350 0.059 0.000 0.269 152 T C 0.446 174.758 174.700 -0.646 0.000 0.993 152 T CA 0.009 61.758 62.100 -0.586 0.000 0.909 152 T CB -0.874 67.810 68.868 -0.307 0.000 1.115 152 T HN 1.344 nan 8.240 nan 0.000 0.543 153 G N 1.561 109.622 108.800 -1.231 0.000 2.663 153 G HA2 0.125 4.121 3.960 0.059 0.000 0.686 153 G HA3 0.125 4.121 3.960 0.059 0.000 0.686 153 G C -0.224 174.551 174.900 -0.208 0.000 1.288 153 G CA -0.508 44.181 45.100 -0.686 0.000 0.836 153 G HN 1.118 nan 8.290 nan 0.000 0.584 154 T N -2.929 111.596 114.554 -0.048 0.000 2.810 154 T HA 0.820 5.205 4.350 0.059 0.000 0.277 154 T C 0.069 174.718 174.700 -0.086 0.000 0.973 154 T CA -0.049 62.006 62.100 -0.077 0.000 0.949 154 T CB 1.994 70.795 68.868 -0.112 0.000 1.075 154 T HN 2.270 nan 8.240 nan 0.000 0.537 155 V N 1.052 120.912 119.914 -0.091 0.000 2.809 155 V HA 0.538 4.693 4.120 0.059 0.000 0.290 155 V C -0.691 175.392 176.094 -0.017 0.000 1.305 155 V CA -0.031 62.242 62.300 -0.045 0.000 0.939 155 V CB 1.884 33.686 31.823 -0.035 0.000 1.081 155 V HN 1.469 nan 8.190 nan 0.000 0.439 156 T N 4.988 119.529 114.554 -0.021 0.000 2.770 156 T HA 0.636 5.022 4.350 0.059 0.000 0.297 156 T C -0.476 174.239 174.700 0.025 0.000 0.997 156 T CA -0.001 62.096 62.100 -0.005 0.000 0.949 156 T CB 1.017 69.862 68.868 -0.039 0.000 0.941 156 T HN 1.742 nan 8.240 nan 0.000 0.457 157 V N 2.790 122.751 119.914 0.078 0.000 2.347 157 V HA 0.529 4.684 4.120 0.059 0.000 0.280 157 V C 0.130 176.260 176.094 0.059 0.000 1.021 157 V CA -0.723 61.618 62.300 0.067 0.000 0.847 157 V CB -0.231 31.635 31.823 0.072 0.000 0.990 157 V HN 1.091 nan 8.190 nan 0.000 0.444 158 N N 4.521 123.238 118.700 0.028 0.000 2.705 158 N HA -0.158 4.617 4.740 0.059 0.000 0.255 158 N C 1.130 176.647 175.510 0.011 0.000 1.008 158 N CA 1.154 54.215 53.050 0.019 0.000 0.742 158 N CB -1.182 37.318 38.487 0.023 0.000 0.906 158 N HN 1.933 nan 8.380 nan 0.000 0.541 159 G N -0.786 108.015 108.800 0.002 0.000 2.184 159 G HA2 -0.404 3.591 3.960 0.059 0.000 0.264 159 G HA3 -0.404 3.591 3.960 0.059 0.000 0.264 159 G C 0.073 174.957 174.900 -0.026 0.000 0.975 159 G CA 0.801 45.895 45.100 -0.011 0.000 0.642 159 G HN 0.621 nan 8.290 nan 0.000 0.536 160 K N 1.358 121.744 120.400 -0.024 0.000 2.316 160 K HA 0.540 4.895 4.320 0.059 0.000 0.267 160 K C -0.009 176.516 176.600 -0.125 0.000 1.025 160 K CA -0.320 55.914 56.287 -0.088 0.000 0.896 160 K CB 0.618 33.073 32.500 -0.074 0.000 1.124 160 K HN 0.049 nan 8.250 nan 0.000 0.451 161 T N 3.812 118.240 114.554 -0.210 0.000 2.832 161 T HA 0.230 4.615 4.350 0.059 0.000 0.296 161 T C -0.901 173.516 174.700 -0.473 0.000 0.968 161 T CA 0.086 62.019 62.100 -0.278 0.000 1.107 161 T CB 0.179 68.892 68.868 -0.258 0.000 0.916 161 T HN 0.336 nan 8.240 nan 0.000 0.517 162 Y N 0.962 121.052 120.300 -0.350 0.000 2.536 162 Y HA 0.499 5.084 4.550 0.059 0.000 0.347 162 Y C -0.797 174.820 175.900 -0.471 0.000 1.000 162 Y CA -1.236 56.710 58.100 -0.257 0.000 1.051 162 Y CB 1.698 40.099 38.460 -0.099 0.000 1.259 162 Y HN 0.577 nan 8.280 nan 0.000 0.468 163 Y N 1.320 121.730 120.300 0.184 0.000 2.338 163 Y HA 0.311 4.895 4.550 0.058 0.000 0.328 163 Y C -0.094 175.987 175.900 0.302 0.000 0.965 163 Y CA -0.984 57.230 58.100 0.189 0.000 1.208 163 Y CB 1.423 39.798 38.460 -0.142 0.000 1.132 163 Y HN 0.428 nan 8.280 nan 0.000 0.469 164 Q N 2.925 122.902 119.800 0.295 0.000 2.288 164 Q HA 0.243 4.618 4.340 0.059 0.000 0.258 164 Q C -1.679 174.414 176.000 0.154 0.000 0.957 164 Q CA -0.394 55.515 55.803 0.176 0.000 0.919 164 Q CB 0.648 29.387 28.738 0.001 0.000 1.185 164 Q HN 0.690 nan 8.270 nan 0.000 0.408 165 Y N 1.951 122.309 120.300 0.098 0.000 2.345 165 Y HA 0.271 4.857 4.550 0.059 0.000 0.331 165 Y C -0.227 175.687 175.900 0.023 0.000 0.959 165 Y CA -0.479 57.664 58.100 0.072 0.000 1.204 165 Y CB 2.063 40.570 38.460 0.077 0.000 1.135 165 Y HN 0.456 nan 8.280 nan 0.000 0.477 166 T N 6.783 121.348 114.554 0.019 0.000 2.829 166 T HA 0.326 4.712 4.350 0.059 0.000 0.282 166 T C -2.628 172.100 174.700 0.047 0.000 0.990 166 T CA -1.740 60.369 62.100 0.015 0.000 1.028 166 T CB 1.155 69.998 68.868 -0.043 0.000 0.951 166 T HN 0.267 nan 8.240 nan 0.000 0.460 167 P HA 0.054 nan 4.420 nan 0.000 0.265 167 P C -0.360 177.011 177.300 0.118 0.000 1.187 167 P CA -0.226 62.934 63.100 0.101 0.000 0.766 167 P CB 0.407 32.159 31.700 0.088 0.000 0.820 168 V N 3.130 123.150 119.914 0.177 0.000 2.555 168 V HA 0.053 4.209 4.120 0.059 0.000 0.286 168 V C 1.590 177.874 176.094 0.316 0.000 1.044 168 V CA 0.789 63.220 62.300 0.218 0.000 1.026 168 V CB 0.552 32.463 31.823 0.147 0.000 0.981 168 V HN 0.757 nan 8.190 nan 0.000 0.480 169 S N 1.685 117.525 115.700 0.233 0.000 2.593 169 S HA 0.149 4.655 4.470 0.059 0.000 0.236 169 S C 0.618 175.367 174.600 0.248 0.000 0.991 169 S CA -0.086 58.243 58.200 0.214 0.000 0.963 169 S CB 0.425 63.695 63.200 0.116 0.000 0.865 169 S HN 0.602 nan 8.310 nan 0.000 0.488 170 S N 1.395 117.251 115.700 0.259 0.000 2.452 170 S HA 0.431 4.936 4.470 0.059 0.000 0.284 170 S C 0.928 175.651 174.600 0.205 0.000 1.171 170 S CA -0.596 57.719 58.200 0.192 0.000 1.064 170 S CB 1.277 64.548 63.200 0.117 0.000 0.967 170 S HN 0.351 nan 8.310 nan 0.000 0.484 171 K N 5.255 125.740 120.400 0.141 0.000 2.026 171 K HA 0.056 4.411 4.320 0.059 0.000 0.208 171 K C 2.060 178.646 176.600 -0.024 0.000 1.048 171 K CA 1.974 58.262 56.287 0.003 0.000 0.929 171 K CB -0.790 31.745 32.500 0.059 0.000 0.713 171 K HN 0.706 nan 8.250 nan 0.000 0.439 172 A N 0.294 123.133 122.820 0.031 0.000 1.940 172 A HA -0.180 4.176 4.320 0.059 0.000 0.219 172 A C 2.166 179.754 177.584 0.006 0.000 1.176 172 A CA 2.014 54.073 52.037 0.036 0.000 0.631 172 A CB -0.592 18.449 19.000 0.069 0.000 0.814 172 A HN 0.473 nan 8.150 nan 0.000 0.446 173 M N -1.688 117.902 119.600 -0.016 0.000 2.099 173 M HA -0.075 4.441 4.480 0.059 0.000 0.262 173 M C 1.858 178.006 176.300 -0.253 0.000 1.067 173 M CA 1.645 56.877 55.300 -0.114 0.000 1.124 173 M CB -0.764 31.741 32.600 -0.159 0.000 1.353 173 M HN 0.420 nan 8.290 nan 0.000 0.410 174 Y N 0.490 120.524 120.300 -0.443 0.000 2.224 174 Y HA -0.225 4.352 4.550 0.045 0.000 0.289 174 Y C 2.165 177.487 175.900 -0.963 0.000 1.146 174 Y CA 1.758 59.285 58.100 -0.955 0.000 1.182 174 Y CB -0.531 37.010 38.460 -1.532 0.000 0.983 174 Y HN 0.297 nan 8.280 nan 0.000 0.524 175 D N -0.492 119.723 120.400 -0.309 0.000 2.117 175 D HA -0.181 4.495 4.640 0.059 0.000 0.197 175 D C 2.244 178.533 176.300 -0.018 0.000 0.987 175 D CA 1.400 55.423 54.000 0.038 0.000 0.829 175 D CB -0.471 40.373 40.800 0.074 0.000 0.961 175 D HN 0.343 nan 8.370 nan 0.000 0.460 176 A N -0.031 122.725 122.820 -0.105 0.000 1.898 176 A HA -0.202 4.153 4.320 0.059 0.000 0.216 176 A C 2.196 179.606 177.584 -0.290 0.000 1.181 176 A CA 1.291 53.169 52.037 -0.265 0.000 0.620 176 A CB -1.021 17.824 19.000 -0.257 0.000 0.819 176 A HN 0.340 nan 8.150 nan 0.000 0.442 177 Y N -0.461 119.735 120.300 -0.173 0.000 2.070 177 Y HA -0.265 4.318 4.550 0.054 0.000 0.280 177 Y C 2.276 178.199 175.900 0.038 0.000 1.148 177 Y CA 1.979 60.058 58.100 -0.035 0.000 1.125 177 Y CB -0.506 37.823 38.460 -0.217 0.000 0.975 177 Y HN 0.440 nan 8.280 nan 0.000 0.492 178 W N 1.526 122.802 121.300 -0.040 0.000 2.321 178 W HA -0.280 4.410 4.660 0.051 0.000 0.306 178 W C 2.599 179.013 176.519 -0.175 0.000 1.217 178 W CA 1.544 58.823 57.345 -0.110 0.000 1.257 178 W CB -1.611 27.873 29.460 0.039 0.000 1.145 178 W HN 0.393 nan 8.180 nan 0.000 0.509 179 N N -0.114 118.613 118.700 0.045 0.000 2.069 179 N HA -0.118 4.657 4.740 0.059 0.000 0.191 179 N C 1.356 176.778 175.510 -0.148 0.000 1.031 179 N CA 2.409 55.416 53.050 -0.072 0.000 0.852 179 N CB -0.277 38.126 38.487 -0.141 0.000 1.018 179 N HN 0.141 nan 8.380 nan 0.000 0.423 180 G N 0.570 109.234 108.800 -0.227 0.000 2.192 180 G HA2 -0.102 3.893 3.960 0.059 0.000 0.152 180 G HA3 -0.102 3.893 3.960 0.059 0.000 0.152 180 G C 0.427 175.128 174.900 -0.331 0.000 1.057 180 G CA -0.002 44.959 45.100 -0.232 0.000 0.748 180 G HN 0.307 nan 8.290 nan 0.000 0.488 181 K N -0.561 119.492 120.400 -0.580 0.000 2.439 181 K HA 0.259 4.615 4.320 0.059 0.000 0.197 181 K C 0.834 176.892 176.600 -0.904 0.000 1.041 181 K CA 0.808 56.553 56.287 -0.903 0.000 0.970 181 K CB -0.073 31.551 32.500 -1.461 0.000 0.773 181 K HN 0.401 nan 8.250 nan 0.000 0.479 182 F N -0.450 119.360 119.950 -0.233 0.000 2.698 182 F HA 0.284 4.842 4.527 0.050 0.000 0.304 182 F C 1.504 177.220 175.800 -0.140 0.000 1.108 182 F CA -0.709 57.112 58.000 -0.298 0.000 1.263 182 F CB 0.065 38.738 39.000 -0.544 0.000 1.013 182 F HN -0.162 nan 8.300 nan 0.000 0.532 183 R N 1.435 122.002 120.500 0.112 0.000 2.170 183 R HA -0.193 4.182 4.340 0.059 0.000 0.242 183 R C 1.715 178.136 176.300 0.202 0.000 1.145 183 R CA 2.216 58.455 56.100 0.233 0.000 0.984 183 R CB -0.311 29.996 30.300 0.013 0.000 0.869 183 R HN 0.389 nan 8.270 nan 0.000 0.455 184 D N -0.511 119.955 120.400 0.109 0.000 2.234 184 D HA -0.102 4.574 4.640 0.059 0.000 0.205 184 D C 1.642 178.073 176.300 0.219 0.000 0.962 184 D CA 1.318 55.397 54.000 0.132 0.000 0.855 184 D CB 0.000 40.852 40.800 0.086 0.000 0.951 184 D HN 0.328 nan 8.370 nan 0.000 0.500 185 V N -3.404 116.563 119.914 0.089 0.000 3.480 185 V HA 0.543 4.698 4.120 0.059 0.000 0.263 185 V C 2.128 178.164 176.094 -0.098 0.000 1.442 185 V CA 0.330 62.642 62.300 0.021 0.000 1.053 185 V CB -0.004 31.753 31.823 -0.110 0.000 0.846 185 V HN 0.164 nan 8.190 nan 0.000 0.440 186 A N -0.174 122.399 122.820 -0.412 0.000 2.208 186 A HA 0.388 4.744 4.320 0.059 0.000 0.209 186 A C 1.283 178.455 177.584 -0.687 0.000 1.161 186 A CA 0.951 52.616 52.037 -0.619 0.000 0.782 186 A CB -0.661 17.848 19.000 -0.818 0.000 0.816 186 A HN 0.644 nan 8.150 nan 0.000 0.477 187 F N -1.215 118.807 119.950 0.120 0.000 2.764 187 F HA 0.282 4.844 4.527 0.058 0.000 0.310 187 F C 0.374 176.158 175.800 -0.027 0.000 1.124 187 F CA -0.891 57.141 58.000 0.052 0.000 1.252 187 F CB -0.252 38.746 39.000 -0.004 0.000 1.010 187 F HN 0.097 nan 8.300 nan 0.000 0.518 188 H N 0.416 119.569 119.070 0.139 0.000 2.615 188 H HA 0.521 5.112 4.556 0.058 0.000 0.363 188 H C 0.465 175.846 175.328 0.088 0.000 1.148 188 H CA 0.001 56.112 56.048 0.105 0.000 1.401 188 H CB 0.930 30.735 29.762 0.072 0.000 1.461 188 H HN 0.175 nan 8.280 nan 0.000 0.588 189 S N 0.572 116.384 115.700 0.187 0.000 2.627 189 S HA 0.832 5.337 4.470 0.059 0.000 0.283 189 S C 0.043 174.720 174.600 0.129 0.000 1.127 189 S CA -0.363 57.914 58.200 0.129 0.000 0.863 189 S CB 2.277 65.536 63.200 0.099 0.000 1.121 189 S HN 1.217 nan 8.310 nan 0.000 0.479 190 G N 0.118 108.986 108.800 0.112 0.000 2.525 190 G HA2 0.116 4.111 3.960 0.059 0.000 0.685 190 G HA3 0.116 4.111 3.960 0.059 0.000 0.685 190 G C -1.033 173.951 174.900 0.141 0.000 1.290 190 G CA -0.724 44.455 45.100 0.131 0.000 0.915 190 G HN 1.311 nan 8.290 nan 0.000 0.548 191 F N 2.316 122.281 119.950 0.026 0.000 2.566 191 F HA 0.517 5.080 4.527 0.060 0.000 0.349 191 F C 0.563 176.366 175.800 0.005 0.000 1.245 191 F CA -0.595 57.411 58.000 0.010 0.000 1.169 191 F CB -0.394 38.610 39.000 0.006 0.000 1.470 191 F HN 0.363 nan 8.300 nan 0.000 0.634 192 N N 4.428 122.950 118.700 -0.297 0.000 2.682 192 N HA 0.129 4.905 4.740 0.059 0.000 0.252 192 N C 0.353 175.653 175.510 -0.349 0.000 1.081 192 N CA -0.479 52.420 53.050 -0.251 0.000 0.844 192 N CB 1.094 39.516 38.487 -0.109 0.000 1.167 192 N HN 0.502 nan 8.380 nan 0.000 0.523 193 E N 0.441 120.366 120.200 -0.459 0.000 2.016 193 E HA -0.081 4.305 4.350 0.059 0.000 0.190 193 E C -0.268 176.174 176.600 -0.263 0.000 0.985 193 E CA 0.732 56.891 56.400 -0.402 0.000 0.802 193 E CB 0.122 29.589 29.700 -0.387 0.000 0.762 193 E HN 0.538 nan 8.360 nan 0.000 0.448 194 D N 2.339 122.617 120.400 -0.204 0.000 2.414 194 D HA 0.074 4.749 4.640 0.059 0.000 0.242 194 D C -2.072 174.138 176.300 -0.149 0.000 1.129 194 D CA -0.981 52.920 54.000 -0.165 0.000 0.885 194 D CB 0.537 41.268 40.800 -0.114 0.000 1.198 194 D HN 0.032 nan 8.370 nan 0.000 0.437 195 P HA 0.186 nan 4.420 nan 0.000 0.285 195 P C -0.194 177.085 177.300 -0.035 0.000 1.259 195 P CA -0.413 62.633 63.100 -0.090 0.000 0.794 195 P CB 0.950 32.583 31.700 -0.111 0.000 0.940 196 L N 2.516 123.739 121.223 -0.001 0.000 2.426 196 L HA 0.240 4.616 4.340 0.059 0.000 0.271 196 L C 0.518 177.451 176.870 0.105 0.000 1.169 196 L CA -0.861 53.988 54.840 0.015 0.000 0.836 196 L CB 0.464 42.499 42.059 -0.040 0.000 1.112 196 L HN 0.130 nan 8.230 nan 0.000 0.465 197 V N 2.717 122.683 119.914 0.088 0.000 2.385 197 V HA 0.310 4.466 4.120 0.059 0.000 0.269 197 V C 0.771 176.961 176.094 0.160 0.000 1.043 197 V CA -0.670 61.709 62.300 0.131 0.000 0.906 197 V CB 1.098 32.971 31.823 0.084 0.000 0.995 197 V HN 0.906 nan 8.190 nan 0.000 0.467 198 A N 4.206 127.178 122.820 0.254 0.000 2.531 198 A HA 0.163 4.518 4.320 0.059 0.000 0.236 198 A C 1.323 179.044 177.584 0.228 0.000 1.062 198 A CA -0.024 52.184 52.037 0.286 0.000 0.760 198 A CB 0.154 19.470 19.000 0.527 0.000 0.995 198 A HN 0.894 nan 8.150 nan 0.000 0.501 199 E N 0.671 120.980 120.200 0.182 0.000 2.028 199 E HA -0.150 4.236 4.350 0.059 0.000 0.191 199 E C -0.116 176.587 176.600 0.172 0.000 0.988 199 E CA 1.047 57.528 56.400 0.136 0.000 0.799 199 E CB -0.155 29.605 29.700 0.100 0.000 0.755 199 E HN 0.710 nan 8.360 nan 0.000 0.447 200 Y N 1.902 122.246 120.300 0.074 0.000 2.496 200 Y HA -0.046 4.534 4.550 0.051 0.000 0.334 200 Y C 0.783 176.863 175.900 0.301 0.000 1.080 200 Y CA 0.368 58.516 58.100 0.080 0.000 1.355 200 Y CB 0.518 38.900 38.460 -0.130 0.000 1.193 200 Y HN -0.124 nan 8.280 nan 0.000 0.523 201 Q N 4.708 124.365 119.800 -0.238 0.000 2.159 201 Q HA 0.346 4.721 4.340 0.059 0.000 0.217 201 Q C 0.372 176.070 176.000 -0.502 0.000 0.818 201 Q CA 0.481 56.104 55.803 -0.300 0.000 1.008 201 Q CB 0.769 29.290 28.738 -0.363 0.000 1.148 201 Q HN 1.012 nan 8.270 nan 0.000 0.491 202 G N 0.969 109.277 108.800 -0.820 0.000 2.423 202 G HA2 -0.157 3.839 3.960 0.059 0.000 0.684 202 G HA3 -0.157 3.839 3.960 0.059 0.000 0.684 202 G C -1.280 173.424 174.900 -0.326 0.000 1.309 202 G CA -0.963 43.861 45.100 -0.459 0.000 0.950 202 G HN 0.118 nan 8.290 nan 0.000 0.587 203 Q N -0.664 119.145 119.800 0.016 0.000 2.314 203 Q HA 0.517 4.893 4.340 0.059 0.000 0.258 203 Q C 0.281 176.292 176.000 0.017 0.000 0.954 203 Q CA -0.695 55.157 55.803 0.082 0.000 0.890 203 Q CB 1.058 29.868 28.738 0.121 0.000 1.210 203 Q HN 0.839 nan 8.270 nan 0.000 0.410 204 L N 2.927 124.143 121.223 -0.013 0.000 2.426 204 L HA 0.301 4.676 4.340 0.059 0.000 0.271 204 L C -0.497 176.268 176.870 -0.175 0.000 1.169 204 L CA 0.895 55.673 54.840 -0.104 0.000 0.836 204 L CB 1.340 43.328 42.059 -0.119 0.000 1.112 204 L HN 0.703 nan 8.230 nan 0.000 0.465 205 S N 2.129 117.638 115.700 -0.318 0.000 2.819 205 S HA 0.690 5.195 4.470 0.059 0.000 0.299 205 S C -1.691 172.508 174.600 -0.669 0.000 1.192 205 S CA -0.490 57.495 58.200 -0.359 0.000 0.847 205 S CB 0.632 63.775 63.200 -0.095 0.000 1.224 205 S HN 0.434 nan 8.310 nan 0.000 0.537 206 Y N 0.113 120.381 120.300 -0.053 0.000 2.545 206 Y HA 0.693 5.279 4.550 0.060 0.000 0.348 206 Y C -0.891 174.897 175.900 -0.187 0.000 1.002 206 Y CA -0.837 57.202 58.100 -0.102 0.000 1.039 206 Y CB 1.271 39.672 38.460 -0.099 0.000 1.271 206 Y HN 0.407 nan 8.280 nan 0.000 0.467 207 L N 5.107 126.290 121.223 -0.066 0.000 2.313 207 L HA 0.564 4.939 4.340 0.059 0.000 0.283 207 L C -2.400 174.314 176.870 -0.260 0.000 1.013 207 L CA -1.869 52.829 54.840 -0.236 0.000 0.816 207 L CB 1.355 43.341 42.059 -0.121 0.000 1.236 207 L HN 0.364 nan 8.230 nan 0.000 0.419 208 P HA 0.125 nan 4.420 nan 0.000 0.272 208 P C -1.264 175.927 177.300 -0.181 0.000 1.223 208 P CA -0.447 62.483 63.100 -0.283 0.000 0.784 208 P CB 0.998 32.497 31.700 -0.336 0.000 0.923 209 Q N 1.604 121.333 119.800 -0.118 0.000 2.413 209 Q HA 0.492 4.867 4.340 0.059 0.000 0.276 209 Q C -2.259 173.701 176.000 -0.067 0.000 1.099 209 Q CA -1.831 53.922 55.803 -0.083 0.000 0.814 209 Q CB 2.224 30.948 28.738 -0.023 0.000 1.379 209 Q HN 0.405 nan 8.270 nan 0.000 0.436 210 P HA 0.341 nan 4.420 nan 0.000 0.279 210 P C -2.578 174.581 177.300 -0.236 0.000 1.276 210 P CA -1.452 61.575 63.100 -0.123 0.000 0.801 210 P CB -0.190 31.482 31.700 -0.047 0.000 1.127 211 P HA 0.021 nan 4.420 nan 0.000 0.271 211 P C 1.184 178.323 177.300 -0.269 0.000 1.218 211 P CA -0.067 62.828 63.100 -0.343 0.000 0.780 211 P CB 0.578 32.001 31.700 -0.462 0.000 0.901 212 V N 2.548 122.328 119.914 -0.223 0.000 2.392 212 V HA -0.240 3.915 4.120 0.059 0.000 0.249 212 V C 1.885 177.728 176.094 -0.417 0.000 1.059 212 V CA 2.551 64.701 62.300 -0.250 0.000 1.051 212 V CB -1.592 30.070 31.823 -0.268 0.000 0.658 212 V HN 0.725 nan 8.190 nan 0.000 0.455 213 N N 0.658 119.041 118.700 -0.528 0.000 2.322 213 N HA 0.302 5.077 4.740 0.059 0.000 0.216 213 N C 0.424 175.785 175.510 -0.249 0.000 1.144 213 N CA 0.263 52.941 53.050 -0.620 0.000 0.830 213 N CB 0.197 38.090 38.487 -0.989 0.000 1.034 213 N HN 0.403 nan 8.380 nan 0.000 0.484 214 A N 2.233 124.931 122.820 -0.203 0.000 2.520 214 A HA 0.223 4.578 4.320 0.059 0.000 0.245 214 A C -1.215 176.379 177.584 0.017 0.000 1.072 214 A CA -0.926 51.052 52.037 -0.098 0.000 0.761 214 A CB -0.059 18.871 19.000 -0.117 0.000 1.004 214 A HN 0.430 nan 8.150 nan 0.000 0.499 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.139 63.100 0.065 0.000 0.800 215 P CB 0.000 31.738 31.700 0.064 0.000 0.726