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 2g75_1_B DATA FIRST_RESID 2 DATA SEQUENCE SYELTQPPSV SVAPGKTARI TcGGNNIGSK SVHWYQQKPG QAPVLVVYDD DATA SEQUENCE SDRPSGIPER FSGSNSGNTA TLTISRVEAG DEADYYcQVW DSSDYVFGTG DATA SEQUENCE TKVTVLGQPK ANPTVTLFPP SSEEFQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DGSPVKAGVE TTKPSKQSNN KYAASSYLSL TPEQWKSHRS YScQVTHEGS DATA SEQUENCE TVEKTVAPTE 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 0.000 174.637 174.600 0.061 0.000 1.055 2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2 S CB 0.000 63.216 63.200 0.026 0.000 0.593 3 Y N 0.729 120.989 120.300 -0.068 0.000 2.596 3 Y HA 0.773 5.347 4.550 0.040 0.000 0.326 3 Y C -0.368 175.513 175.900 -0.033 0.000 1.167 3 Y CA -0.595 57.468 58.100 -0.062 0.000 1.246 3 Y CB 1.713 40.116 38.460 -0.095 0.000 1.347 3 Y HN 0.879 nan 8.280 nan 0.000 0.515 4 E N 2.583 122.679 120.200 -0.172 0.000 2.290 4 E HA 0.396 4.770 4.350 0.040 0.000 0.274 4 E C -1.785 174.817 176.600 0.004 0.000 0.889 4 E CA -0.636 55.736 56.400 -0.047 0.000 0.760 4 E CB 2.155 31.792 29.700 -0.106 0.000 1.206 4 E HN 0.519 nan 8.360 nan 0.000 0.419 5 L N 2.585 123.874 121.223 0.111 0.000 2.305 5 L HA 0.444 4.808 4.340 0.040 0.000 0.284 5 L C -0.390 176.536 176.870 0.092 0.000 1.013 5 L CA -0.449 54.463 54.840 0.120 0.000 0.819 5 L CB 1.856 43.998 42.059 0.138 0.000 1.227 5 L HN 0.470 nan 8.230 nan 0.000 0.417 6 T N 2.724 117.322 114.554 0.073 0.000 2.859 6 T HA 0.516 4.890 4.350 0.040 0.000 0.281 6 T C -0.513 174.246 174.700 0.099 0.000 1.005 6 T CA -0.550 61.593 62.100 0.073 0.000 1.025 6 T CB 1.878 70.773 68.868 0.046 0.000 0.977 6 T HN 0.483 nan 8.240 nan 0.000 0.458 7 Q N 2.157 122.019 119.800 0.103 0.000 2.345 7 Q HA 0.372 4.736 4.340 0.040 0.000 0.275 7 Q C -2.650 173.407 176.000 0.094 0.000 1.063 7 Q CA -2.250 53.629 55.803 0.127 0.000 0.819 7 Q CB 2.703 31.534 28.738 0.154 0.000 1.356 7 Q HN 0.384 nan 8.270 nan 0.000 0.418 8 P HA 0.014 nan 4.420 nan 0.000 0.268 8 P C -2.207 175.126 177.300 0.055 0.000 1.204 8 P CA -0.892 62.244 63.100 0.061 0.000 0.768 8 P CB 0.789 32.522 31.700 0.054 0.000 0.842 9 P HA -0.081 nan 4.420 nan 0.000 0.220 9 P C -0.050 177.263 177.300 0.022 0.000 1.148 9 P CA 1.070 64.186 63.100 0.027 0.000 0.803 9 P CB 0.398 32.111 31.700 0.021 0.000 0.782 10 S N -1.325 114.388 115.700 0.022 0.000 2.541 10 S HA 0.508 5.002 4.470 0.040 0.000 0.271 10 S C -0.961 173.652 174.600 0.022 0.000 1.133 10 S CA -0.586 57.625 58.200 0.019 0.000 0.876 10 S CB 2.585 65.786 63.200 0.000 0.000 1.105 10 S HN -0.223 nan 8.310 nan 0.000 0.470 11 V N 2.259 122.189 119.914 0.028 0.000 2.577 11 V HA 0.452 4.596 4.120 0.040 0.000 0.294 11 V C -0.810 175.298 176.094 0.023 0.000 1.052 11 V CA -0.567 61.744 62.300 0.018 0.000 0.891 11 V CB 1.815 33.645 31.823 0.013 0.000 1.017 11 V HN 0.893 nan 8.190 nan 0.000 0.436 12 S N 3.675 119.384 115.700 0.014 0.000 2.451 12 S HA 0.793 5.287 4.470 0.040 0.000 0.301 12 S C -0.477 174.134 174.600 0.020 0.000 1.116 12 S CA -0.587 57.627 58.200 0.025 0.000 1.093 12 S CB 2.008 65.218 63.200 0.017 0.000 1.017 12 S HN 0.710 nan 8.310 nan 0.000 0.482 13 V N 2.030 121.961 119.914 0.028 0.000 2.925 13 V HA 0.880 5.024 4.120 0.040 0.000 0.311 13 V C -0.611 175.500 176.094 0.030 0.000 1.104 13 V CA -0.870 61.438 62.300 0.013 0.000 0.954 13 V CB 1.863 33.675 31.823 -0.017 0.000 1.022 13 V HN 1.035 nan 8.190 nan 0.000 0.427 14 A N 7.171 130.003 122.820 0.020 0.000 2.316 14 A HA 0.823 5.167 4.320 0.040 0.000 0.284 14 A C -2.529 175.062 177.584 0.011 0.000 1.115 14 A CA -1.644 50.409 52.037 0.026 0.000 0.812 14 A CB 0.363 19.375 19.000 0.020 0.000 1.064 14 A HN 0.753 nan 8.150 nan 0.000 0.489 15 P HA 0.113 nan 4.420 nan 0.000 0.264 15 P C 1.016 178.312 177.300 -0.006 0.000 1.183 15 P CA 1.733 64.837 63.100 0.006 0.000 0.763 15 P CB 0.724 32.430 31.700 0.010 0.000 0.807 16 G N 2.419 111.210 108.800 -0.016 0.000 2.454 16 G HA2 -0.245 3.739 3.960 0.040 0.000 0.225 16 G HA3 -0.245 3.739 3.960 0.040 0.000 0.225 16 G C 0.456 175.336 174.900 -0.034 0.000 1.138 16 G CA 0.128 45.214 45.100 -0.022 0.000 0.667 16 G HN 0.593 nan 8.290 nan 0.000 0.512 17 K N 0.794 121.175 120.400 -0.032 0.000 2.143 17 K HA 0.456 4.800 4.320 0.040 0.000 0.239 17 K C 0.367 176.928 176.600 -0.065 0.000 1.048 17 K CA 0.683 56.946 56.287 -0.041 0.000 0.867 17 K CB 0.348 32.829 32.500 -0.031 0.000 1.088 17 K HN 0.243 nan 8.250 nan 0.000 0.510 18 T N -0.400 114.109 114.554 -0.074 0.000 2.829 18 T HA 0.527 4.901 4.350 0.040 0.000 0.282 18 T C -1.133 173.498 174.700 -0.115 0.000 0.990 18 T CA -0.743 61.293 62.100 -0.108 0.000 1.028 18 T CB 0.944 69.750 68.868 -0.103 0.000 0.951 18 T HN 0.521 nan 8.240 nan 0.000 0.460 19 A N 4.961 127.684 122.820 -0.162 0.000 2.318 19 A HA 0.763 5.107 4.320 0.040 0.000 0.324 19 A C -0.123 177.336 177.584 -0.209 0.000 1.170 19 A CA -0.817 51.121 52.037 -0.165 0.000 0.810 19 A CB 0.826 19.719 19.000 -0.177 0.000 1.198 19 A HN 0.873 nan 8.150 nan 0.000 0.484 20 R N 2.028 122.429 120.500 -0.164 0.000 2.360 20 R HA 0.555 4.919 4.340 0.040 0.000 0.318 20 R C -1.364 174.842 176.300 -0.156 0.000 0.950 20 R CA -0.248 55.746 56.100 -0.177 0.000 0.837 20 R CB 1.404 31.633 30.300 -0.119 0.000 1.165 20 R HN 0.722 nan 8.270 nan 0.000 0.458 21 I N 3.455 123.885 120.570 -0.232 0.000 2.355 21 I HA 0.223 4.418 4.170 0.040 0.000 0.288 21 I C 0.572 176.657 176.117 -0.054 0.000 0.999 21 I CA -0.582 60.632 61.300 -0.143 0.000 1.163 21 I CB 1.853 39.726 38.000 -0.212 0.000 1.316 21 I HN 0.601 nan 8.210 nan 0.000 0.454 22 T N 1.803 116.417 114.554 0.100 0.000 2.902 22 T HA 0.495 4.869 4.350 0.040 0.000 0.280 22 T C -0.430 174.487 174.700 0.362 0.000 0.992 22 T CA -0.721 61.500 62.100 0.201 0.000 1.015 22 T CB 1.970 70.908 68.868 0.115 0.000 1.044 22 T HN 0.662 nan 8.240 nan 0.000 0.520 23 c N 1.683 120.489 118.600 0.344 0.000 2.599 23 c HA 0.794 5.389 4.570 0.040 0.000 0.354 23 c C 0.309 174.497 174.090 0.163 0.000 1.092 23 c CA -0.154 56.328 56.329 0.255 0.000 1.280 23 c CB 0.013 42.649 42.510 0.210 0.000 1.829 23 c HN 1.295 nan 8.230 nan 0.000 0.454 24 G N 3.202 112.070 108.800 0.115 0.000 2.388 24 G HA2 0.809 4.794 3.960 0.040 0.000 0.330 24 G HA3 0.809 4.794 3.960 0.040 0.000 0.330 24 G C -0.234 174.704 174.900 0.062 0.000 1.142 24 G CA 0.056 45.205 45.100 0.082 0.000 0.908 24 G HN 1.524 nan 8.290 nan 0.000 0.473 25 G N -0.223 108.613 108.800 0.060 0.000 2.673 25 G HA2 0.377 4.362 3.960 0.040 0.000 0.292 25 G HA3 0.377 4.362 3.960 0.040 0.000 0.292 25 G C -1.099 173.805 174.900 0.007 0.000 1.450 25 G CA -1.041 44.069 45.100 0.016 0.000 0.837 25 G HN 0.679 nan 8.290 nan 0.000 0.505 26 N N 1.539 120.143 118.700 -0.159 0.000 2.416 26 N HA 0.075 4.839 4.740 0.040 0.000 0.271 26 N C 0.991 176.582 175.510 0.135 0.000 1.245 26 N CA 0.317 53.338 53.050 -0.049 0.000 0.940 26 N CB 0.079 38.475 38.487 -0.152 0.000 1.175 26 N HN 0.644 nan 8.380 nan 0.000 0.483 27 N N 2.991 121.749 118.700 0.097 0.000 2.727 27 N HA -0.257 4.508 4.740 0.040 0.000 0.249 27 N C 0.619 176.210 175.510 0.134 0.000 1.048 27 N CA 0.185 53.295 53.050 0.100 0.000 0.714 27 N CB -0.684 37.853 38.487 0.083 0.000 0.959 27 N HN 0.699 nan 8.380 nan 0.000 0.544 28 I N -0.335 120.335 120.570 0.167 0.000 2.530 28 I HA -0.161 4.034 4.170 0.040 0.000 0.257 28 I C 2.167 178.328 176.117 0.073 0.000 1.179 28 I CA 1.681 63.072 61.300 0.151 0.000 1.440 28 I CB -0.356 37.740 38.000 0.160 0.000 1.087 28 I HN 0.368 nan 8.210 nan 0.000 0.440 29 G N 0.084 108.925 108.800 0.069 0.000 2.470 29 G HA2 -0.305 3.679 3.960 0.040 0.000 0.220 29 G HA3 -0.305 3.679 3.960 0.040 0.000 0.220 29 G C 1.713 176.633 174.900 0.034 0.000 1.121 29 G CA 0.938 46.067 45.100 0.048 0.000 0.766 29 G HN 0.571 nan 8.290 nan 0.000 0.553 30 S N 0.081 115.803 115.700 0.035 0.000 2.371 30 S HA 0.101 4.595 4.470 0.040 0.000 0.224 30 S C 1.279 175.888 174.600 0.015 0.000 1.029 30 S CA 0.459 58.675 58.200 0.025 0.000 0.978 30 S CB -0.012 63.205 63.200 0.028 0.000 0.833 30 S HN 0.373 nan 8.310 nan 0.000 0.466 31 K N 1.335 121.732 120.400 -0.005 0.000 2.187 31 K HA 0.306 4.650 4.320 0.040 0.000 0.247 31 K C -0.117 176.477 176.600 -0.011 0.000 1.019 31 K CA -0.031 56.245 56.287 -0.018 0.000 0.893 31 K CB 0.295 32.737 32.500 -0.097 0.000 1.025 31 K HN 0.199 nan 8.250 nan 0.000 0.500 32 S N 1.034 116.734 115.700 0.000 0.000 2.422 32 S HA 0.217 4.711 4.470 0.040 0.000 0.298 32 S C -0.606 173.864 174.600 -0.216 0.000 1.118 32 S CA -0.864 57.294 58.200 -0.070 0.000 1.083 32 S CB 0.354 63.566 63.200 0.019 0.000 0.971 32 S HN 0.290 nan 8.310 nan 0.000 0.478 33 V N 6.616 126.375 119.914 -0.257 0.000 2.465 33 V HA 0.386 4.531 4.120 0.040 0.000 0.279 33 V C -0.505 175.316 176.094 -0.456 0.000 1.045 33 V CA -0.484 61.653 62.300 -0.271 0.000 0.938 33 V CB 0.729 32.507 31.823 -0.075 0.000 0.986 33 V HN 0.888 nan 8.190 nan 0.000 0.467 34 H N 2.519 121.507 119.070 -0.137 0.000 2.538 34 H HA 0.526 5.106 4.556 0.040 0.000 0.353 34 H C -1.328 173.772 175.328 -0.381 0.000 1.109 34 H CA -0.406 55.551 56.048 -0.152 0.000 1.192 34 H CB 1.218 30.888 29.762 -0.154 0.000 1.555 34 H HN 0.641 nan 8.280 nan 0.000 0.518 35 W N 2.669 123.931 121.300 -0.064 0.000 2.587 35 W HA 0.437 5.120 4.660 0.038 0.000 0.324 35 W C -1.100 175.360 176.519 -0.099 0.000 1.040 35 W CA -0.593 56.769 57.345 0.027 0.000 1.222 35 W CB 0.949 30.493 29.460 0.141 0.000 1.381 35 W HN 0.491 nan 8.180 nan 0.000 0.483 36 Y N 1.443 122.097 120.300 0.591 0.000 2.429 36 Y HA 0.384 4.958 4.550 0.040 0.000 0.342 36 Y C 0.098 176.263 175.900 0.441 0.000 1.004 36 Y CA -1.326 57.037 58.100 0.439 0.000 1.075 36 Y CB 1.889 40.557 38.460 0.346 0.000 1.214 36 Y HN 0.291 nan 8.280 nan 0.000 0.455 37 Q N 2.926 122.971 119.800 0.408 0.000 2.316 37 Q HA 0.389 4.754 4.340 0.040 0.000 0.264 37 Q C -1.496 174.529 176.000 0.043 0.000 0.987 37 Q CA -0.836 55.013 55.803 0.075 0.000 0.852 37 Q CB 1.732 30.530 28.738 0.100 0.000 1.287 37 Q HN 0.817 nan 8.270 nan 0.000 0.448 38 Q N 3.914 123.682 119.800 -0.054 0.000 2.269 38 Q HA 0.351 4.715 4.340 0.040 0.000 0.263 38 Q C -1.557 174.425 176.000 -0.031 0.000 0.983 38 Q CA -0.510 55.297 55.803 0.008 0.000 0.777 38 Q CB 1.464 30.257 28.738 0.091 0.000 1.273 38 Q HN 0.516 nan 8.270 nan 0.000 0.440 39 K N 3.473 123.863 120.400 -0.017 0.000 2.095 39 K HA 0.489 4.833 4.320 0.040 0.000 0.252 39 K C -2.491 174.116 176.600 0.012 0.000 0.977 39 K CA -1.994 54.291 56.287 -0.004 0.000 0.900 39 K CB 0.849 33.354 32.500 0.008 0.000 1.060 39 K HN 0.432 nan 8.250 nan 0.000 0.449 40 P HA -0.116 nan 4.420 nan 0.000 0.261 40 P C 0.512 177.821 177.300 0.015 0.000 1.173 40 P CA 1.150 64.266 63.100 0.026 0.000 0.760 40 P CB 0.252 31.974 31.700 0.037 0.000 0.783 41 G N 1.698 110.505 108.800 0.011 0.000 2.189 41 G HA2 -0.289 3.696 3.960 0.040 0.000 0.267 41 G HA3 -0.289 3.696 3.960 0.040 0.000 0.267 41 G C 0.189 175.086 174.900 -0.005 0.000 0.975 41 G CA 0.071 45.172 45.100 0.002 0.000 0.644 41 G HN 0.581 nan 8.290 nan 0.000 0.537 42 Q N -0.293 119.505 119.800 -0.005 0.000 2.240 42 Q HA 0.756 5.121 4.340 0.040 0.000 0.260 42 Q C 0.356 176.343 176.000 -0.022 0.000 1.018 42 Q CA -0.272 55.525 55.803 -0.010 0.000 0.898 42 Q CB 1.703 30.440 28.738 -0.002 0.000 1.301 42 Q HN 0.630 nan 8.270 nan 0.000 0.469 43 A N 1.095 123.898 122.820 -0.029 0.000 2.269 43 A HA 0.632 4.976 4.320 0.040 0.000 0.319 43 A C -2.361 175.199 177.584 -0.039 0.000 1.110 43 A CA -1.485 50.520 52.037 -0.052 0.000 0.847 43 A CB -0.075 18.890 19.000 -0.058 0.000 1.161 43 A HN 0.412 nan 8.150 nan 0.000 0.497 44 P HA 0.300 nan 4.420 nan 0.000 0.267 44 P C -1.029 176.312 177.300 0.068 0.000 1.200 44 P CA 0.105 63.191 63.100 -0.024 0.000 0.772 44 P CB 0.601 32.178 31.700 -0.204 0.000 0.855 45 V N 3.792 123.814 119.914 0.179 0.000 2.588 45 V HA 0.220 4.364 4.120 0.040 0.000 0.304 45 V C -0.159 176.124 176.094 0.316 0.000 1.042 45 V CA -0.892 61.522 62.300 0.188 0.000 0.877 45 V CB 1.856 33.736 31.823 0.094 0.000 0.996 45 V HN 0.362 nan 8.190 nan 0.000 0.425 46 L N 6.185 127.582 121.223 0.290 0.000 2.418 46 L HA 0.303 4.668 4.340 0.040 0.000 0.274 46 L C 0.874 177.821 176.870 0.128 0.000 1.135 46 L CA 0.753 55.714 54.840 0.201 0.000 0.870 46 L CB 1.285 43.431 42.059 0.146 0.000 1.154 46 L HN 0.647 nan 8.230 nan 0.000 0.462 47 V N 3.161 123.150 119.914 0.124 0.000 3.307 47 V HA 0.408 4.552 4.120 0.040 0.000 0.244 47 V C 0.336 176.496 176.094 0.110 0.000 1.196 47 V CA 0.216 62.533 62.300 0.030 0.000 1.132 47 V CB 0.494 32.248 31.823 -0.115 0.000 0.875 47 V HN 0.384 nan 8.190 nan 0.000 0.468 48 V N 2.170 122.216 119.914 0.219 0.000 2.733 48 V HA 0.666 4.810 4.120 0.040 0.000 0.306 48 V C -1.051 175.229 176.094 0.311 0.000 1.084 48 V CA -0.622 61.812 62.300 0.223 0.000 0.905 48 V CB 1.855 33.805 31.823 0.213 0.000 1.010 48 V HN 0.650 nan 8.190 nan 0.000 0.424 49 Y N 0.970 121.347 120.300 0.128 0.000 2.581 49 Y HA 0.775 5.349 4.550 0.040 0.000 0.345 49 Y C -0.140 175.770 175.900 0.016 0.000 1.036 49 Y CA -1.422 56.766 58.100 0.148 0.000 1.042 49 Y CB 1.340 39.978 38.460 0.297 0.000 1.289 49 Y HN 0.622 nan 8.280 nan 0.000 0.471 50 D N 2.470 122.829 120.400 -0.067 0.000 2.737 50 D HA -0.214 4.451 4.640 0.040 0.000 0.238 50 D C 0.131 176.361 176.300 -0.117 0.000 1.157 50 D CA 1.932 55.867 54.000 -0.108 0.000 0.694 50 D CB -0.966 39.883 40.800 0.083 0.000 1.021 50 D HN 0.837 nan 8.370 nan 0.000 0.420 51 D N -1.056 119.277 120.400 -0.112 0.000 3.475 51 D HA -0.250 4.414 4.640 0.040 0.000 0.191 51 D C 0.781 177.086 176.300 0.008 0.000 1.523 51 D CA 1.962 55.953 54.000 -0.014 0.000 2.228 51 D CB -1.525 39.264 40.800 -0.018 0.000 1.310 51 D HN 0.393 nan 8.370 nan 0.000 0.413 52 S N -0.199 115.462 115.700 -0.065 0.000 3.078 52 S HA 0.128 4.622 4.470 0.040 0.000 0.248 52 S C -1.339 173.165 174.600 -0.159 0.000 0.857 52 S CA -0.374 57.781 58.200 -0.075 0.000 1.139 52 S CB 0.260 63.429 63.200 -0.051 0.000 1.186 52 S HN 0.144 nan 8.310 nan 0.000 0.567 53 D N 2.168 122.367 120.400 -0.336 0.000 2.177 53 D HA 0.343 5.007 4.640 0.040 0.000 0.247 53 D C -0.192 175.813 176.300 -0.492 0.000 1.063 53 D CA -0.223 53.457 54.000 -0.534 0.000 0.867 53 D CB 1.255 41.477 40.800 -0.962 0.000 1.168 53 D HN 0.270 nan 8.370 nan 0.000 0.445 54 R N 2.642 123.020 120.500 -0.203 0.000 2.229 54 R HA 0.326 4.691 4.340 0.040 0.000 0.332 54 R C -2.026 174.359 176.300 0.142 0.000 0.989 54 R CA -1.418 54.682 56.100 0.000 0.000 0.842 54 R CB 1.293 31.608 30.300 0.025 0.000 1.119 54 R HN 0.239 nan 8.270 nan 0.000 0.456 55 P HA -0.024 nan 4.420 nan 0.000 0.269 55 P C -0.568 176.817 177.300 0.141 0.000 1.215 55 P CA -0.328 62.961 63.100 0.316 0.000 0.780 55 P CB 0.805 32.648 31.700 0.238 0.000 0.898 56 S N 0.202 115.967 115.700 0.108 0.000 2.544 56 S HA 0.350 4.844 4.470 0.040 0.000 0.290 56 S C 1.318 175.944 174.600 0.045 0.000 1.276 56 S CA 0.310 58.548 58.200 0.064 0.000 1.075 56 S CB -0.359 62.872 63.200 0.052 0.000 0.849 56 S HN 1.012 nan 8.310 nan 0.000 0.494 57 G N 2.039 110.859 108.800 0.034 0.000 2.253 57 G HA2 -0.180 3.804 3.960 0.040 0.000 0.209 57 G HA3 -0.180 3.804 3.960 0.040 0.000 0.209 57 G C -0.045 174.857 174.900 0.004 0.000 0.997 57 G CA -0.225 44.887 45.100 0.020 0.000 0.640 57 G HN 0.661 nan 8.290 nan 0.000 0.496 58 I N 2.675 123.244 120.570 -0.002 0.000 2.342 58 I HA 0.345 4.539 4.170 0.040 0.000 0.291 58 I C -1.810 174.314 176.117 0.012 0.000 1.010 58 I CA -2.607 58.657 61.300 -0.060 0.000 1.308 58 I CB 0.638 38.582 38.000 -0.094 0.000 1.400 58 I HN -0.109 nan 8.210 nan 0.000 0.488 59 P HA 0.057 nan 4.420 nan 0.000 0.267 59 P C 0.764 178.187 177.300 0.205 0.000 1.200 59 P CA -0.098 63.098 63.100 0.160 0.000 0.772 59 P CB 0.673 32.522 31.700 0.250 0.000 0.855 60 E N 1.713 121.990 120.200 0.128 0.000 2.265 60 E HA -0.197 4.177 4.350 0.040 0.000 0.196 60 E C 1.635 178.287 176.600 0.088 0.000 0.996 60 E CA 0.834 57.289 56.400 0.092 0.000 0.832 60 E CB -0.106 29.623 29.700 0.048 0.000 0.756 60 E HN 0.410 nan 8.360 nan 0.000 0.491 61 R N 0.246 120.805 120.500 0.099 0.000 2.127 61 R HA -0.097 4.267 4.340 0.040 0.000 0.238 61 R C 0.392 176.618 176.300 -0.124 0.000 1.134 61 R CA 0.665 56.747 56.100 -0.030 0.000 0.975 61 R CB -0.228 30.024 30.300 -0.080 0.000 0.865 61 R HN 0.034 nan 8.270 nan 0.000 0.447 62 F N 1.553 121.468 119.950 -0.058 0.000 2.439 62 F HA 0.063 4.613 4.527 0.038 0.000 0.356 62 F C 0.547 176.287 175.800 -0.100 0.000 1.161 62 F CA -0.253 57.692 58.000 -0.093 0.000 1.151 62 F CB 0.535 39.505 39.000 -0.050 0.000 1.222 62 F HN -0.099 nan 8.300 nan 0.000 0.558 63 S N 1.467 117.138 115.700 -0.047 0.000 2.537 63 S HA 0.943 5.438 4.470 0.040 0.000 0.301 63 S C -0.131 174.399 174.600 -0.116 0.000 1.092 63 S CA -0.830 57.333 58.200 -0.061 0.000 1.048 63 S CB 1.990 65.143 63.200 -0.079 0.000 1.053 63 S HN 0.697 nan 8.310 nan 0.000 0.501 64 G N 0.275 109.027 108.800 -0.081 0.000 2.519 64 G HA2 0.723 4.707 3.960 0.040 0.000 0.307 64 G HA3 0.723 4.707 3.960 0.040 0.000 0.307 64 G C -0.885 173.997 174.900 -0.030 0.000 1.266 64 G CA -0.699 44.350 45.100 -0.085 0.000 0.970 64 G HN 1.419 nan 8.290 nan 0.000 0.481 65 S N -0.245 115.459 115.700 0.007 0.000 2.570 65 S HA 0.763 5.257 4.470 0.040 0.000 0.270 65 S C -1.446 173.202 174.600 0.080 0.000 1.149 65 S CA -0.970 57.246 58.200 0.026 0.000 0.837 65 S CB 2.468 65.666 63.200 -0.002 0.000 1.124 65 S HN 0.964 nan 8.310 nan 0.000 0.465 66 N N 0.071 118.808 118.700 0.062 0.000 2.406 66 N HA 0.676 5.440 4.740 0.040 0.000 0.283 66 N C -1.929 173.611 175.510 0.049 0.000 1.074 66 N CA 0.155 53.250 53.050 0.076 0.000 0.916 66 N CB 2.184 40.718 38.487 0.078 0.000 1.639 66 N HN 1.282 nan 8.380 nan 0.000 0.485 67 S N 1.371 117.102 115.700 0.052 0.000 2.579 67 S HA 0.687 5.182 4.470 0.040 0.000 0.290 67 S C 0.344 174.970 174.600 0.043 0.000 1.123 67 S CA -0.128 58.096 58.200 0.039 0.000 0.894 67 S CB 0.641 63.858 63.200 0.028 0.000 1.095 67 S HN 1.545 nan 8.310 nan 0.000 0.450 68 G N 3.228 112.051 108.800 0.039 0.000 2.528 68 G HA2 -0.261 3.723 3.960 0.040 0.000 0.262 68 G HA3 -0.261 3.723 3.960 0.040 0.000 0.262 68 G C -0.005 174.925 174.900 0.051 0.000 1.200 68 G CA 0.186 45.309 45.100 0.039 0.000 0.951 68 G HN 1.013 nan 8.290 nan 0.000 0.566 69 N N 1.356 120.085 118.700 0.048 0.000 2.251 69 N HA 0.223 4.988 4.740 0.040 0.000 0.217 69 N C -0.171 175.379 175.510 0.067 0.000 1.124 69 N CA 0.959 54.042 53.050 0.056 0.000 0.843 69 N CB 0.784 39.291 38.487 0.033 0.000 1.024 69 N HN 0.544 nan 8.380 nan 0.000 0.501 70 T N 0.383 114.980 114.554 0.073 0.000 2.949 70 T HA 0.540 4.914 4.350 0.040 0.000 0.300 70 T C -0.472 174.298 174.700 0.116 0.000 0.988 70 T CA -0.626 61.529 62.100 0.091 0.000 0.993 70 T CB 2.187 71.098 68.868 0.072 0.000 0.984 70 T HN 0.099 nan 8.240 nan 0.000 0.442 71 A N 2.736 125.659 122.820 0.171 0.000 2.312 71 A HA 0.847 5.191 4.320 0.040 0.000 0.326 71 A C 0.032 177.814 177.584 0.329 0.000 1.172 71 A CA -0.613 51.569 52.037 0.242 0.000 0.821 71 A CB 0.789 19.953 19.000 0.273 0.000 1.166 71 A HN 0.681 nan 8.150 nan 0.000 0.493 72 T N 2.076 116.775 114.554 0.240 0.000 2.879 72 T HA 0.454 4.828 4.350 0.040 0.000 0.290 72 T C -1.090 173.477 174.700 -0.222 0.000 0.993 72 T CA -0.256 61.881 62.100 0.062 0.000 0.975 72 T CB 1.084 69.947 68.868 -0.008 0.000 0.981 72 T HN 0.600 nan 8.240 nan 0.000 0.439 73 L N 3.904 124.706 121.223 -0.703 0.000 2.272 73 L HA 0.661 5.025 4.340 0.040 0.000 0.289 73 L C -0.322 176.180 176.870 -0.612 0.000 1.032 73 L CA 0.308 54.515 54.840 -1.055 0.000 0.810 73 L CB 0.937 41.759 42.059 -2.062 0.000 1.205 73 L HN 0.612 nan 8.230 nan 0.000 0.422 74 T N 6.502 120.790 114.554 -0.444 0.000 2.829 74 T HA 0.637 5.012 4.350 0.040 0.000 0.280 74 T C -0.282 174.164 174.700 -0.423 0.000 0.999 74 T CA -0.180 61.706 62.100 -0.356 0.000 0.983 74 T CB 1.077 69.803 68.868 -0.236 0.000 0.968 74 T HN 0.437 nan 8.240 nan 0.000 0.446 75 I N 2.338 122.630 120.570 -0.463 0.000 2.439 75 I HA 0.344 4.538 4.170 0.040 0.000 0.283 75 I C 0.174 176.069 176.117 -0.369 0.000 1.023 75 I CA -0.659 60.279 61.300 -0.604 0.000 1.100 75 I CB 1.685 39.202 38.000 -0.805 0.000 1.238 75 I HN 0.502 nan 8.210 nan 0.000 0.445 76 S N 4.389 119.914 115.700 -0.291 0.000 2.672 76 S HA 0.475 4.969 4.470 0.040 0.000 0.276 76 S C 0.257 174.769 174.600 -0.147 0.000 1.207 76 S CA -0.716 57.377 58.200 -0.177 0.000 1.002 76 S CB 0.937 64.062 63.200 -0.126 0.000 0.998 76 S HN 0.646 nan 8.310 nan 0.000 0.542 77 R N 0.008 120.450 120.500 -0.097 0.000 3.188 77 R HA -0.131 4.233 4.340 0.040 0.000 0.247 77 R C -0.619 175.640 176.300 -0.068 0.000 0.918 77 R CA -0.139 55.922 56.100 -0.065 0.000 0.629 77 R CB -2.161 28.112 30.300 -0.045 0.000 1.087 77 R HN 0.362 nan 8.270 nan 0.000 0.462 78 V N 1.404 121.270 119.914 -0.080 0.000 2.726 78 V HA -0.166 3.979 4.120 0.040 0.000 0.304 78 V C 1.137 177.220 176.094 -0.018 0.000 1.115 78 V CA 1.201 63.460 62.300 -0.067 0.000 1.264 78 V CB 0.359 32.151 31.823 -0.051 0.000 0.867 78 V HN 0.337 nan 8.190 nan 0.000 0.498 79 E N 2.861 123.066 120.200 0.009 0.000 2.256 79 E HA 0.564 4.938 4.350 0.040 0.000 0.267 79 E C 0.810 177.450 176.600 0.066 0.000 0.892 79 E CA -0.279 56.146 56.400 0.041 0.000 0.775 79 E CB 1.926 31.662 29.700 0.060 0.000 1.207 79 E HN 0.626 nan 8.360 nan 0.000 0.420 80 A N 2.236 125.092 122.820 0.059 0.000 1.948 80 A HA -0.170 4.174 4.320 0.040 0.000 0.220 80 A C 1.927 179.567 177.584 0.092 0.000 1.177 80 A CA 2.098 54.177 52.037 0.070 0.000 0.636 80 A CB -0.962 18.066 19.000 0.046 0.000 0.815 80 A HN 0.744 nan 8.150 nan 0.000 0.449 81 G N -0.960 107.896 108.800 0.094 0.000 2.625 81 G HA2 -0.069 3.916 3.960 0.040 0.000 0.214 81 G HA3 -0.069 3.916 3.960 0.040 0.000 0.214 81 G C 0.670 175.675 174.900 0.175 0.000 1.132 81 G CA 0.949 46.116 45.100 0.113 0.000 0.782 81 G HN 0.502 nan 8.290 nan 0.000 0.538 82 D N -0.064 120.457 120.400 0.203 0.000 2.350 82 D HA 0.047 4.712 4.640 0.040 0.000 0.213 82 D C 0.801 177.302 176.300 0.336 0.000 1.031 82 D CA -0.013 54.181 54.000 0.324 0.000 0.861 82 D CB 0.321 41.254 40.800 0.223 0.000 0.926 82 D HN 0.402 nan 8.370 nan 0.000 0.520 83 E N 0.656 120.986 120.200 0.217 0.000 2.366 83 E HA 0.343 4.717 4.350 0.040 0.000 0.266 83 E C -0.435 176.253 176.600 0.146 0.000 1.015 83 E CA -0.201 56.316 56.400 0.195 0.000 0.906 83 E CB 0.439 30.231 29.700 0.154 0.000 0.979 83 E HN 0.140 nan 8.360 nan 0.000 0.443 84 A N 4.310 127.198 122.820 0.114 0.000 2.402 84 A HA 0.212 4.556 4.320 0.040 0.000 0.295 84 A C -1.681 175.802 177.584 -0.168 0.000 1.001 84 A CA -0.941 51.051 52.037 -0.074 0.000 0.592 84 A CB 0.668 19.536 19.000 -0.220 0.000 1.404 84 A HN 0.572 nan 8.150 nan 0.000 0.493 85 D N 0.121 120.389 120.400 -0.220 0.000 2.255 85 D HA 0.595 5.259 4.640 0.040 0.000 0.249 85 D C -1.388 174.699 176.300 -0.355 0.000 1.078 85 D CA 0.990 54.875 54.000 -0.191 0.000 0.896 85 D CB 0.731 41.465 40.800 -0.111 0.000 1.194 85 D HN 0.346 nan 8.370 nan 0.000 0.429 86 Y N 1.122 121.427 120.300 0.009 0.000 2.361 86 Y HA 0.333 4.908 4.550 0.042 0.000 0.337 86 Y C -0.625 175.372 175.900 0.162 0.000 0.965 86 Y CA -0.850 57.384 58.100 0.223 0.000 1.091 86 Y CB 1.213 39.855 38.460 0.303 0.000 1.182 86 Y HN 0.236 nan 8.280 nan 0.000 0.450 87 Y N 1.770 122.402 120.300 0.554 0.000 2.429 87 Y HA 0.586 5.159 4.550 0.039 0.000 0.342 87 Y C 0.168 176.224 175.900 0.261 0.000 1.004 87 Y CA -1.335 57.010 58.100 0.408 0.000 1.075 87 Y CB 1.397 40.081 38.460 0.374 0.000 1.214 87 Y HN 0.711 nan 8.280 nan 0.000 0.455 88 c N 1.798 120.382 118.600 -0.027 0.000 2.358 88 c HA 0.839 5.434 4.570 0.040 0.000 0.354 88 c C -0.626 173.394 174.090 -0.117 0.000 1.183 88 c CA -0.628 55.267 56.329 -0.725 0.000 2.150 88 c CB 1.366 43.056 42.510 -1.367 0.000 2.361 88 c HN 0.853 nan 8.230 nan 0.000 0.535 89 Q N 0.980 120.684 119.800 -0.159 0.000 2.391 89 Q HA 0.681 5.045 4.340 0.040 0.000 0.279 89 Q C -1.514 174.481 176.000 -0.008 0.000 1.028 89 Q CA -0.310 55.452 55.803 -0.069 0.000 0.836 89 Q CB 2.518 31.208 28.738 -0.079 0.000 1.414 89 Q HN 1.412 nan 8.270 nan 0.000 0.397 90 V N -0.304 119.588 119.914 -0.037 0.000 3.078 90 V HA 0.744 4.889 4.120 0.040 0.000 0.311 90 V C -1.503 174.589 176.094 -0.004 0.000 1.138 90 V CA -1.041 61.270 62.300 0.019 0.000 1.007 90 V CB 2.088 33.832 31.823 -0.132 0.000 1.045 90 V HN 0.854 nan 8.190 nan 0.000 0.432 91 W N 2.290 123.510 121.300 -0.133 0.000 2.361 91 W HA 0.736 5.420 4.660 0.040 0.000 0.309 91 W C -0.825 175.505 176.519 -0.316 0.000 1.122 91 W CA -0.000 57.154 57.345 -0.318 0.000 1.208 91 W CB 1.351 30.612 29.460 -0.331 0.000 1.246 91 W HN 0.892 nan 8.180 nan 0.000 0.490 92 D N 2.963 122.642 120.400 -1.202 0.000 2.469 92 D HA 0.144 4.809 4.640 0.040 0.000 0.251 92 D C 1.044 176.471 176.300 -1.454 0.000 1.173 92 D CA -0.166 53.183 54.000 -1.085 0.000 0.882 92 D CB 1.535 41.895 40.800 -0.733 0.000 1.129 92 D HN 0.313 nan 8.370 nan 0.000 0.549 93 S N 1.358 116.083 115.700 -1.626 0.000 2.488 93 S HA -0.172 4.322 4.470 0.040 0.000 0.246 93 S C 1.282 175.571 174.600 -0.517 0.000 0.992 93 S CA 0.707 58.235 58.200 -1.120 0.000 0.963 93 S CB -0.143 62.807 63.200 -0.416 0.000 0.754 93 S HN 0.275 nan 8.310 nan 0.000 0.519 94 S N 1.121 116.550 115.700 -0.452 0.000 2.597 94 S HA 0.242 4.737 4.470 0.040 0.000 0.224 94 S C 0.140 174.615 174.600 -0.209 0.000 0.955 94 S CA -0.363 57.696 58.200 -0.236 0.000 0.933 94 S CB 0.053 63.169 63.200 -0.140 0.000 0.788 94 S HN 0.584 nan 8.310 nan 0.000 0.488 95 D N -0.495 119.602 120.400 -0.505 0.000 3.208 95 D HA 0.203 4.867 4.640 0.040 0.000 0.138 95 D C -0.969 174.939 176.300 -0.653 0.000 1.289 95 D CA -0.257 53.414 54.000 -0.548 0.000 1.530 95 D CB 0.096 40.825 40.800 -0.118 0.000 1.601 95 D HN 0.102 nan 8.370 nan 0.000 0.238 96 Y N 1.015 121.245 120.300 -0.116 0.000 2.328 96 Y HA 0.480 5.055 4.550 0.041 0.000 0.337 96 Y C -0.020 175.760 175.900 -0.199 0.000 1.008 96 Y CA -0.499 57.517 58.100 -0.139 0.000 1.129 96 Y CB 1.682 40.094 38.460 -0.080 0.000 1.185 96 Y HN -0.170 nan 8.280 nan 0.000 0.476 97 V N 5.187 125.022 119.914 -0.133 0.000 2.540 97 V HA 0.402 4.546 4.120 0.040 0.000 0.302 97 V C -0.789 175.202 176.094 -0.173 0.000 1.035 97 V CA -1.141 61.111 62.300 -0.079 0.000 0.873 97 V CB 1.331 33.148 31.823 -0.010 0.000 0.992 97 V HN 0.447 nan 8.190 nan 0.000 0.428 98 F N 2.085 122.095 119.950 0.100 0.000 2.443 98 F HA 0.711 5.264 4.527 0.043 0.000 0.335 98 F C 1.121 177.006 175.800 0.142 0.000 1.104 98 F CA -0.286 57.778 58.000 0.106 0.000 1.013 98 F CB 1.611 40.621 39.000 0.018 0.000 1.136 98 F HN 0.621 nan 8.300 nan 0.000 0.470 99 G N 0.334 109.352 108.800 0.364 0.000 2.716 99 G HA2 0.258 4.242 3.960 0.040 0.000 0.251 99 G HA3 0.258 4.242 3.960 0.040 0.000 0.251 99 G C 0.909 176.019 174.900 0.350 0.000 1.224 99 G CA 0.061 45.325 45.100 0.273 0.000 0.891 99 G HN 0.765 nan 8.290 nan 0.000 0.561 100 T N -2.305 112.388 114.554 0.231 0.000 2.995 100 T HA 0.362 4.737 4.350 0.040 0.000 0.269 100 T C 1.322 176.125 174.700 0.172 0.000 1.091 100 T CA 0.998 63.222 62.100 0.206 0.000 1.128 100 T CB -0.488 68.455 68.868 0.125 0.000 0.891 100 T HN 2.312 nan 8.240 nan 0.000 0.492 101 G N -0.175 108.665 108.800 0.066 0.000 2.675 101 G HA2 0.164 4.148 3.960 0.040 0.000 0.686 101 G HA3 0.164 4.148 3.960 0.040 0.000 0.686 101 G C -0.664 174.160 174.900 -0.128 0.000 1.215 101 G CA -0.608 44.288 45.100 -0.340 0.000 0.777 101 G HN 0.585 nan 8.290 nan 0.000 0.638 102 T N 1.470 115.964 114.554 -0.100 0.000 2.937 102 T HA 0.505 4.879 4.350 0.040 0.000 0.297 102 T C 0.017 174.750 174.700 0.055 0.000 0.991 102 T CA -0.685 61.437 62.100 0.035 0.000 0.990 102 T CB 1.786 70.736 68.868 0.136 0.000 0.991 102 T HN 0.736 nan 8.240 nan 0.000 0.440 103 K N 2.890 123.312 120.400 0.035 0.000 2.258 103 K HA 0.501 4.845 4.320 0.040 0.000 0.284 103 K C -0.724 175.940 176.600 0.107 0.000 1.051 103 K CA -0.478 55.843 56.287 0.056 0.000 0.923 103 K CB 0.556 33.071 32.500 0.026 0.000 1.046 103 K HN 0.339 nan 8.250 nan 0.000 0.474 104 V N 4.598 124.621 119.914 0.181 0.000 2.333 104 V HA 0.139 4.284 4.120 0.040 0.000 0.274 104 V C -0.288 175.894 176.094 0.148 0.000 1.028 104 V CA -0.582 61.828 62.300 0.182 0.000 0.851 104 V CB 1.322 33.322 31.823 0.296 0.000 1.000 104 V HN 0.810 nan 8.190 nan 0.000 0.456 105 T N 5.018 119.633 114.554 0.102 0.000 2.733 105 T HA 0.319 4.693 4.350 0.040 0.000 0.294 105 T C 0.054 174.827 174.700 0.122 0.000 0.956 105 T CA -0.220 61.946 62.100 0.110 0.000 0.987 105 T CB 1.137 70.040 68.868 0.060 0.000 0.920 105 T HN 0.321 nan 8.240 nan 0.000 0.470 106 V N 6.258 126.262 119.914 0.150 0.000 2.356 106 V HA 0.161 4.305 4.120 0.040 0.000 0.258 106 V C 0.658 176.859 176.094 0.179 0.000 1.065 106 V CA -0.399 61.978 62.300 0.129 0.000 0.935 106 V CB -0.061 31.828 31.823 0.110 0.000 1.061 106 V HN 0.799 nan 8.190 nan 0.000 0.484 107 L N 5.164 126.489 121.223 0.170 0.000 2.388 107 L HA 0.235 4.600 4.340 0.040 0.000 0.252 107 L C 1.429 178.368 176.870 0.115 0.000 1.357 107 L CA 0.233 55.208 54.840 0.225 0.000 1.214 107 L CB -0.181 41.989 42.059 0.184 0.000 1.392 107 L HN 0.710 nan 8.230 nan 0.000 0.432 108 G N 1.798 110.634 108.800 0.061 0.000 4.294 108 G HA2 0.292 4.276 3.960 0.040 0.000 0.301 108 G HA3 0.292 4.276 3.960 0.040 0.000 0.301 108 G C -0.130 174.699 174.900 -0.119 0.000 1.321 108 G CA -0.016 45.074 45.100 -0.017 0.000 1.190 108 G HN 0.489 nan 8.290 nan 0.000 0.600 109 Q N 0.013 119.704 119.800 -0.183 0.000 2.541 109 Q HA 0.255 4.620 4.340 0.040 0.000 0.259 109 Q C -2.967 172.901 176.000 -0.220 0.000 0.974 109 Q CA -1.118 54.495 55.803 -0.317 0.000 0.955 109 Q CB 2.487 30.815 28.738 -0.682 0.000 1.517 109 Q HN 0.110 nan 8.270 nan 0.000 0.412 110 P HA 0.046 nan 4.420 nan 0.000 0.271 110 P C -1.233 176.137 177.300 0.117 0.000 1.233 110 P CA -0.276 62.835 63.100 0.018 0.000 0.789 110 P CB 0.452 32.160 31.700 0.012 0.000 0.951 111 K N 0.987 121.503 120.400 0.193 0.000 2.448 111 K HA 0.392 4.736 4.320 0.040 0.000 0.278 111 K C -0.856 175.898 176.600 0.256 0.000 1.009 111 K CA -0.247 56.216 56.287 0.293 0.000 0.995 111 K CB -0.013 32.613 32.500 0.210 0.000 0.917 111 K HN 0.489 nan 8.250 nan 0.000 0.481 112 A N 4.740 127.768 122.820 0.347 0.000 2.319 112 A HA 0.321 4.665 4.320 0.040 0.000 0.310 112 A C -0.963 176.733 177.584 0.186 0.000 1.152 112 A CA -1.046 51.130 52.037 0.232 0.000 0.783 112 A CB 0.703 19.835 19.000 0.221 0.000 1.184 112 A HN 0.871 nan 8.150 nan 0.000 0.474 113 N N 3.807 122.571 118.700 0.106 0.000 2.520 113 N HA 0.288 5.052 4.740 0.040 0.000 0.273 113 N C -2.530 172.956 175.510 -0.040 0.000 1.155 113 N CA -0.695 52.368 53.050 0.022 0.000 0.967 113 N CB 0.962 39.475 38.487 0.044 0.000 1.092 113 N HN 0.480 nan 8.380 nan 0.000 0.457 114 P HA 0.093 nan 4.420 nan 0.000 0.276 114 P C -0.527 176.745 177.300 -0.046 0.000 1.230 114 P CA -0.064 62.977 63.100 -0.098 0.000 0.776 114 P CB 0.701 32.178 31.700 -0.371 0.000 0.888 115 T N 2.166 116.729 114.554 0.015 0.000 2.875 115 T HA 0.376 4.751 4.350 0.040 0.000 0.284 115 T C -0.083 174.602 174.700 -0.026 0.000 0.995 115 T CA -0.307 61.788 62.100 -0.007 0.000 1.060 115 T CB 0.738 69.614 68.868 0.014 0.000 0.967 115 T HN 0.136 nan 8.240 nan 0.000 0.476 116 V N 3.342 123.219 119.914 -0.063 0.000 2.531 116 V HA 0.509 4.654 4.120 0.040 0.000 0.301 116 V C -0.131 175.892 176.094 -0.119 0.000 1.034 116 V CA -0.769 61.474 62.300 -0.095 0.000 0.865 116 V CB 2.135 33.879 31.823 -0.132 0.000 0.995 116 V HN 0.972 nan 8.190 nan 0.000 0.424 117 T N 6.039 120.511 114.554 -0.138 0.000 2.809 117 T HA 0.577 4.951 4.350 0.040 0.000 0.284 117 T C -0.859 173.664 174.700 -0.295 0.000 0.992 117 T CA -0.273 61.674 62.100 -0.256 0.000 0.957 117 T CB 1.371 70.065 68.868 -0.291 0.000 0.942 117 T HN 0.413 nan 8.240 nan 0.000 0.439 118 L N 4.604 125.636 121.223 -0.320 0.000 2.294 118 L HA 0.658 5.022 4.340 0.040 0.000 0.283 118 L C -1.537 175.213 176.870 -0.200 0.000 1.015 118 L CA -0.609 54.129 54.840 -0.170 0.000 0.831 118 L CB 0.074 42.088 42.059 -0.075 0.000 1.217 118 L HN 0.485 nan 8.230 nan 0.000 0.420 119 F N 6.937 126.912 119.950 0.041 0.000 2.408 119 F HA 0.589 5.131 4.527 0.025 0.000 0.344 119 F C -1.715 174.083 175.800 -0.004 0.000 1.112 119 F CA -1.675 56.338 58.000 0.020 0.000 1.096 119 F CB 0.783 39.779 39.000 -0.006 0.000 1.129 119 F HN 0.440 nan 8.300 nan 0.000 0.486 120 P HA 0.247 nan 4.420 nan 0.000 0.276 120 P C -2.744 174.408 177.300 -0.246 0.000 1.261 120 P CA -1.785 61.283 63.100 -0.054 0.000 0.800 120 P CB 0.238 32.038 31.700 0.166 0.000 1.066 121 P HA 0.062 nan 4.420 nan 0.000 0.271 121 P C 0.072 177.088 177.300 -0.472 0.000 1.216 121 P CA 0.148 62.906 63.100 -0.571 0.000 0.776 121 P CB 0.177 31.391 31.700 -0.810 0.000 0.881 122 S N 0.809 116.254 115.700 -0.426 0.000 2.537 122 S HA 0.168 4.663 4.470 0.040 0.000 0.275 122 S C 1.383 175.546 174.600 -0.728 0.000 1.272 122 S CA 0.098 58.062 58.200 -0.395 0.000 1.050 122 S CB 0.505 63.547 63.200 -0.263 0.000 0.961 122 S HN 0.424 nan 8.310 nan 0.000 0.496 123 S N 2.717 118.007 115.700 -0.683 0.000 2.387 123 S HA -0.235 4.259 4.470 0.040 0.000 0.230 123 S C 1.419 175.631 174.600 -0.646 0.000 1.035 123 S CA 1.451 59.080 58.200 -0.952 0.000 1.014 123 S CB -0.971 62.102 63.200 -0.212 0.000 0.836 123 S HN 0.881 nan 8.310 nan 0.000 0.466 124 E N 1.307 121.294 120.200 -0.355 0.000 2.108 124 E HA -0.280 4.094 4.350 0.040 0.000 0.203 124 E C 2.175 178.660 176.600 -0.192 0.000 1.022 124 E CA 1.641 57.921 56.400 -0.200 0.000 0.823 124 E CB -0.282 29.323 29.700 -0.157 0.000 0.744 124 E HN 0.799 nan 8.360 nan 0.000 0.456 125 E N -0.043 119.980 120.200 -0.294 0.000 2.153 125 E HA -0.194 4.180 4.350 0.040 0.000 0.194 125 E C 1.669 178.258 176.600 -0.019 0.000 0.988 125 E CA 0.801 57.095 56.400 -0.177 0.000 0.811 125 E CB -0.047 29.524 29.700 -0.216 0.000 0.746 125 E HN 0.171 nan 8.360 nan 0.000 0.466 126 F N 0.973 120.896 119.950 -0.044 0.000 2.236 126 F HA -0.162 4.390 4.527 0.041 0.000 0.302 126 F C 2.373 178.167 175.800 -0.009 0.000 1.073 126 F CA 0.971 58.960 58.000 -0.018 0.000 1.336 126 F CB -1.073 37.934 39.000 0.011 0.000 1.040 126 F HN 0.124 nan 8.300 nan 0.000 0.507 127 Q N 0.103 119.996 119.800 0.155 0.000 2.500 127 Q HA 0.074 4.439 4.340 0.040 0.000 0.213 127 Q C 1.377 177.410 176.000 0.055 0.000 0.974 127 Q CA 0.938 56.793 55.803 0.087 0.000 0.918 127 Q CB -0.262 28.502 28.738 0.043 0.000 0.980 127 Q HN 0.298 nan 8.270 nan 0.000 0.505 128 A N -0.648 122.205 122.820 0.054 0.000 2.564 128 A HA 0.304 4.648 4.320 0.040 0.000 0.279 128 A C 0.598 178.205 177.584 0.039 0.000 1.232 128 A CA 0.353 52.407 52.037 0.028 0.000 0.950 128 A CB -0.176 18.825 19.000 0.002 0.000 1.138 128 A HN 0.448 nan 8.150 nan 0.000 0.526 129 N N -0.836 117.906 118.700 0.071 0.000 2.900 129 N HA -0.164 4.601 4.740 0.040 0.000 0.240 129 N C -0.239 175.314 175.510 0.071 0.000 0.953 129 N CA 1.695 54.784 53.050 0.064 0.000 0.950 129 N CB -0.937 37.569 38.487 0.032 0.000 1.102 129 N HN 0.390 nan 8.380 nan 0.000 0.593 130 K N 0.238 120.687 120.400 0.081 0.000 2.106 130 K HA 0.794 5.139 4.320 0.040 0.000 0.246 130 K C -0.442 176.236 176.600 0.130 0.000 0.987 130 K CA -0.031 56.291 56.287 0.058 0.000 0.904 130 K CB 1.555 34.054 32.500 -0.001 0.000 1.071 130 K HN 0.278 nan 8.250 nan 0.000 0.453 131 A N 1.340 124.191 122.820 0.051 0.000 2.741 131 A HA 0.334 4.678 4.320 0.040 0.000 0.298 131 A C -0.890 176.612 177.584 -0.137 0.000 1.153 131 A CA -0.657 51.395 52.037 0.025 0.000 0.816 131 A CB 0.341 19.424 19.000 0.137 0.000 1.396 131 A HN 0.460 nan 8.150 nan 0.000 0.407 132 T N 2.578 117.029 114.554 -0.172 0.000 2.795 132 T HA 0.591 4.966 4.350 0.040 0.000 0.282 132 T C -0.269 174.318 174.700 -0.189 0.000 0.980 132 T CA -0.157 61.849 62.100 -0.158 0.000 1.012 132 T CB 0.888 69.712 68.868 -0.073 0.000 0.936 132 T HN 0.364 nan 8.240 nan 0.000 0.457 133 L N 3.371 124.480 121.223 -0.190 0.000 2.309 133 L HA 0.601 4.965 4.340 0.040 0.000 0.282 133 L C -0.388 176.566 176.870 0.141 0.000 1.036 133 L CA -0.515 54.281 54.840 -0.074 0.000 0.806 133 L CB 1.717 43.738 42.059 -0.064 0.000 1.220 133 L HN 0.392 nan 8.230 nan 0.000 0.429 134 V N 1.845 121.907 119.914 0.246 0.000 2.444 134 V HA 0.346 4.490 4.120 0.040 0.000 0.294 134 V C -0.726 175.518 176.094 0.250 0.000 1.022 134 V CA -0.636 61.779 62.300 0.191 0.000 0.850 134 V CB 1.760 33.660 31.823 0.128 0.000 0.992 134 V HN 0.857 nan 8.190 nan 0.000 0.426 135 c N 7.525 126.205 118.600 0.133 0.000 2.293 135 c HA 0.640 5.234 4.570 0.040 0.000 0.323 135 c C -0.306 173.749 174.090 -0.057 0.000 1.240 135 c CA -0.557 55.758 56.329 -0.022 0.000 1.497 135 c CB -0.803 41.527 42.510 -0.300 0.000 2.171 135 c HN 0.838 nan 8.230 nan 0.000 0.465 136 L N 7.680 128.906 121.223 0.005 0.000 2.280 136 L HA 0.554 4.919 4.340 0.040 0.000 0.287 136 L C -0.249 176.633 176.870 0.019 0.000 1.023 136 L CA -0.306 54.554 54.840 0.034 0.000 0.819 136 L CB 1.110 43.244 42.059 0.126 0.000 1.212 136 L HN 0.554 nan 8.230 nan 0.000 0.420 137 I N 3.025 123.624 120.570 0.048 0.000 2.336 137 I HA 0.445 4.639 4.170 0.040 0.000 0.292 137 I C 0.275 176.549 176.117 0.261 0.000 0.991 137 I CA -0.024 61.320 61.300 0.075 0.000 1.227 137 I CB 1.759 39.750 38.000 -0.016 0.000 1.366 137 I HN 0.674 nan 8.210 nan 0.000 0.466 138 S N 2.825 118.675 115.700 0.250 0.000 2.638 138 S HA 0.448 4.942 4.470 0.040 0.000 0.274 138 S C -0.627 174.114 174.600 0.235 0.000 1.157 138 S CA -0.774 57.573 58.200 0.245 0.000 0.826 138 S CB 2.076 65.343 63.200 0.112 0.000 1.139 138 S HN 0.739 nan 8.310 nan 0.000 0.474 139 D N 0.171 120.625 120.400 0.089 0.000 2.800 139 D HA -0.129 4.535 4.640 0.040 0.000 0.232 139 D C -0.404 175.975 176.300 0.132 0.000 1.137 139 D CA 1.458 55.493 54.000 0.059 0.000 0.718 139 D CB -1.854 38.981 40.800 0.058 0.000 1.084 139 D HN 0.578 nan 8.370 nan 0.000 0.432 140 F N -1.037 118.938 119.950 0.041 0.000 2.556 140 F HA 0.776 5.337 4.527 0.056 0.000 0.327 140 F C -0.615 175.342 175.800 0.261 0.000 1.059 140 F CA -1.410 56.578 58.000 -0.021 0.000 0.953 140 F CB 1.433 40.209 39.000 -0.373 0.000 1.227 140 F HN -0.107 nan 8.300 nan 0.000 0.478 141 Y N 2.226 122.748 120.300 0.369 0.000 2.474 141 Y HA 0.457 5.025 4.550 0.029 0.000 0.326 141 Y C -2.937 173.221 175.900 0.431 0.000 1.160 141 Y CA -2.233 56.103 58.100 0.394 0.000 1.056 141 Y CB 2.242 40.845 38.460 0.239 0.000 1.330 141 Y HN 0.545 nan 8.280 nan 0.000 0.447 142 P HA 0.180 nan 4.420 nan 0.000 0.282 142 P C -0.112 177.017 177.300 -0.284 0.000 1.286 142 P CA -0.080 62.497 63.100 -0.871 0.000 0.777 142 P CB 0.761 32.051 31.700 -0.684 0.000 1.184 143 G N -0.798 107.497 108.800 -0.842 0.000 3.209 143 G HA2 0.467 4.451 3.960 0.040 0.000 0.274 143 G HA3 0.467 4.451 3.960 0.040 0.000 0.274 143 G C -0.267 174.454 174.900 -0.298 0.000 0.850 143 G CA -0.075 44.401 45.100 -1.040 0.000 1.907 143 G HN 0.668 nan 8.290 nan 0.000 0.591 144 A N 0.844 123.712 122.820 0.079 0.000 2.480 144 A HA 0.742 5.087 4.320 0.040 0.000 0.289 144 A C -0.550 177.054 177.584 0.032 0.000 1.044 144 A CA -0.227 51.819 52.037 0.015 0.000 0.761 144 A CB 1.314 20.262 19.000 -0.088 0.000 1.289 144 A HN 1.616 nan 8.150 nan 0.000 0.401 145 V N -0.680 119.217 119.914 -0.029 0.000 3.202 145 V HA 1.000 5.145 4.120 0.040 0.000 0.306 145 V C -0.486 175.561 176.094 -0.078 0.000 1.283 145 V CA -0.178 62.054 62.300 -0.113 0.000 1.065 145 V CB 1.656 33.281 31.823 -0.330 0.000 1.079 145 V HN 1.714 nan 8.190 nan 0.000 0.448 146 T N -0.709 113.792 114.554 -0.088 0.000 2.928 146 T HA 0.792 5.166 4.350 0.040 0.000 0.296 146 T C -0.770 173.884 174.700 -0.077 0.000 1.000 146 T CA -0.573 61.494 62.100 -0.055 0.000 0.989 146 T CB 1.126 69.971 68.868 -0.039 0.000 1.005 146 T HN 1.148 nan 8.240 nan 0.000 0.442 147 V N 2.009 121.889 119.914 -0.057 0.000 2.630 147 V HA 0.938 5.082 4.120 0.040 0.000 0.305 147 V C 0.295 176.358 176.094 -0.051 0.000 1.046 147 V CA -0.867 61.371 62.300 -0.103 0.000 0.934 147 V CB 1.403 33.162 31.823 -0.106 0.000 1.003 147 V HN 1.357 nan 8.190 nan 0.000 0.451 148 A N 2.875 125.620 122.820 -0.124 0.000 2.459 148 A HA 0.765 5.109 4.320 0.040 0.000 0.296 148 A C -1.739 175.811 177.584 -0.055 0.000 1.039 148 A CA -0.563 51.469 52.037 -0.007 0.000 0.698 148 A CB 0.933 19.934 19.000 0.002 0.000 1.261 148 A HN 0.741 nan 8.150 nan 0.000 0.405 149 W N 1.906 123.229 121.300 0.037 0.000 2.516 149 W HA 0.717 5.397 4.660 0.034 0.000 0.343 149 W C 0.116 176.672 176.519 0.062 0.000 1.094 149 W CA -0.268 57.114 57.345 0.061 0.000 1.250 149 W CB 1.563 31.073 29.460 0.082 0.000 1.308 149 W HN 0.443 nan 8.180 nan 0.000 0.588 150 K N 1.290 121.891 120.400 0.335 0.000 2.482 150 K HA 0.836 5.180 4.320 0.040 0.000 0.257 150 K C -1.343 175.350 176.600 0.155 0.000 0.969 150 K CA -1.239 55.159 56.287 0.186 0.000 0.842 150 K CB 1.919 34.477 32.500 0.096 0.000 1.359 150 K HN 0.453 nan 8.250 nan 0.000 0.441 151 A N 1.363 124.179 122.820 -0.007 0.000 2.375 151 A HA 0.491 4.835 4.320 0.040 0.000 0.291 151 A C -0.574 176.914 177.584 -0.161 0.000 1.160 151 A CA -0.363 51.489 52.037 -0.309 0.000 0.747 151 A CB 0.234 18.982 19.000 -0.420 0.000 1.170 151 A HN 0.782 nan 8.150 nan 0.000 0.458 152 D N 1.535 121.819 120.400 -0.193 0.000 2.983 152 D HA -0.230 4.434 4.640 0.040 0.000 0.225 152 D C 1.199 177.478 176.300 -0.035 0.000 1.174 152 D CA 2.923 56.876 54.000 -0.078 0.000 0.831 152 D CB -1.093 39.695 40.800 -0.019 0.000 1.104 152 D HN 1.976 nan 8.370 nan 0.000 0.421 153 G N -1.342 107.443 108.800 -0.025 0.000 2.284 153 G HA2 -0.260 3.724 3.960 0.040 0.000 0.216 153 G HA3 -0.260 3.724 3.960 0.040 0.000 0.216 153 G C 0.301 175.208 174.900 0.012 0.000 1.009 153 G CA 0.590 45.688 45.100 -0.003 0.000 0.625 153 G HN 1.068 nan 8.290 nan 0.000 0.501 154 S N 1.547 117.257 115.700 0.017 0.000 2.586 154 S HA 0.702 5.196 4.470 0.040 0.000 0.274 154 S C -2.272 172.358 174.600 0.051 0.000 1.281 154 S CA -1.325 56.893 58.200 0.031 0.000 1.035 154 S CB 2.180 65.399 63.200 0.032 0.000 0.962 154 S HN 0.208 nan 8.310 nan 0.000 0.512 155 P HA 0.163 nan 4.420 nan 0.000 0.269 155 P C -1.034 176.324 177.300 0.097 0.000 1.211 155 P CA -0.293 62.857 63.100 0.084 0.000 0.781 155 P CB 0.361 32.102 31.700 0.067 0.000 0.877 156 V N 2.732 122.725 119.914 0.132 0.000 2.540 156 V HA 0.222 4.367 4.120 0.040 0.000 0.302 156 V C 0.861 177.013 176.094 0.097 0.000 1.035 156 V CA -0.222 62.149 62.300 0.118 0.000 0.873 156 V CB 1.565 33.480 31.823 0.153 0.000 0.992 156 V HN 0.514 nan 8.190 nan 0.000 0.428 157 K N 3.145 123.584 120.400 0.065 0.000 2.102 157 K HA 0.443 4.787 4.320 0.040 0.000 0.208 157 K C 0.927 177.547 176.600 0.033 0.000 1.027 157 K CA 0.747 57.065 56.287 0.052 0.000 0.958 157 K CB 0.033 32.559 32.500 0.043 0.000 0.819 157 K HN 0.694 nan 8.250 nan 0.000 0.453 158 A N 0.571 123.403 122.820 0.020 0.000 2.351 158 A HA 0.484 4.828 4.320 0.040 0.000 0.257 158 A C 0.953 178.516 177.584 -0.035 0.000 1.087 158 A CA 0.410 52.447 52.037 0.000 0.000 0.798 158 A CB -0.181 18.823 19.000 0.006 0.000 1.033 158 A HN 0.614 nan 8.150 nan 0.000 0.488 159 G N -0.069 108.702 108.800 -0.049 0.000 2.157 159 G HA2 -0.134 3.850 3.960 0.040 0.000 0.248 159 G HA3 -0.134 3.850 3.960 0.040 0.000 0.248 159 G C 0.112 174.926 174.900 -0.143 0.000 0.979 159 G CA 0.126 45.169 45.100 -0.096 0.000 0.650 159 G HN 1.328 nan 8.290 nan 0.000 0.529 160 V N 0.038 119.892 119.914 -0.099 0.000 2.539 160 V HA 0.767 4.912 4.120 0.040 0.000 0.292 160 V C 0.141 176.260 176.094 0.041 0.000 1.045 160 V CA -0.339 61.915 62.300 -0.077 0.000 0.945 160 V CB 1.789 33.620 31.823 0.013 0.000 0.993 160 V HN 0.327 nan 8.190 nan 0.000 0.464 161 E N 1.324 121.602 120.200 0.130 0.000 2.287 161 E HA 0.569 4.944 4.350 0.040 0.000 0.274 161 E C -1.181 175.594 176.600 0.291 0.000 0.896 161 E CA -0.220 56.285 56.400 0.174 0.000 0.788 161 E CB 2.091 31.865 29.700 0.123 0.000 1.244 161 E HN 0.733 nan 8.360 nan 0.000 0.408 162 T N 2.276 116.964 114.554 0.223 0.000 2.861 162 T HA 0.524 4.898 4.350 0.040 0.000 0.287 162 T C -0.526 174.277 174.700 0.172 0.000 1.003 162 T CA -0.897 61.331 62.100 0.212 0.000 0.977 162 T CB 1.303 70.274 68.868 0.171 0.000 0.996 162 T HN 0.499 nan 8.240 nan 0.000 0.448 163 T N 1.152 115.813 114.554 0.178 0.000 2.909 163 T HA 0.506 4.881 4.350 0.040 0.000 0.289 163 T C -0.008 174.770 174.700 0.130 0.000 1.005 163 T CA -1.101 61.090 62.100 0.151 0.000 1.084 163 T CB 0.568 69.537 68.868 0.167 0.000 0.975 163 T HN 0.147 nan 8.240 nan 0.000 0.509 164 K N 3.152 123.619 120.400 0.111 0.000 2.326 164 K HA 0.280 4.624 4.320 0.040 0.000 0.275 164 K C -2.058 174.623 176.600 0.134 0.000 1.018 164 K CA -2.192 54.157 56.287 0.104 0.000 0.962 164 K CB 0.145 32.693 32.500 0.080 0.000 0.953 164 K HN 0.584 nan 8.250 nan 0.000 0.475 165 P HA -0.004 nan 4.420 nan 0.000 0.266 165 P C -0.486 176.949 177.300 0.225 0.000 1.195 165 P CA -0.029 63.201 63.100 0.218 0.000 0.768 165 P CB 0.659 32.524 31.700 0.274 0.000 0.838 166 S N 1.056 116.913 115.700 0.261 0.000 2.627 166 S HA 0.522 5.016 4.470 0.040 0.000 0.283 166 S C -0.446 174.215 174.600 0.101 0.000 1.127 166 S CA -1.051 57.294 58.200 0.241 0.000 0.863 166 S CB 1.538 64.810 63.200 0.120 0.000 1.121 166 S HN 0.502 nan 8.310 nan 0.000 0.479 167 K N 1.155 121.486 120.400 -0.115 0.000 2.401 167 K HA 0.253 4.597 4.320 0.040 0.000 0.278 167 K C -0.132 176.350 176.600 -0.196 0.000 1.018 167 K CA -0.277 55.789 56.287 -0.367 0.000 0.981 167 K CB 0.259 32.539 32.500 -0.368 0.000 0.933 167 K HN 0.661 nan 8.250 nan 0.000 0.477 168 Q N 0.900 120.570 119.800 -0.217 0.000 2.237 168 Q HA 0.046 4.411 4.340 0.040 0.000 0.219 168 Q C 1.168 177.102 176.000 -0.111 0.000 0.999 168 Q CA -0.128 55.602 55.803 -0.123 0.000 0.959 168 Q CB 1.352 30.025 28.738 -0.109 0.000 1.173 168 Q HN 0.922 nan 8.270 nan 0.000 0.527 169 S N 0.199 115.857 115.700 -0.071 0.000 2.442 169 S HA -0.141 4.353 4.470 0.040 0.000 0.236 169 S C 0.974 175.534 174.600 -0.067 0.000 1.007 169 S CA 1.340 59.504 58.200 -0.059 0.000 0.965 169 S CB -0.267 62.910 63.200 -0.038 0.000 0.773 169 S HN 0.742 nan 8.310 nan 0.000 0.504 170 N N 1.620 120.275 118.700 -0.076 0.000 2.313 170 N HA 0.051 4.816 4.740 0.040 0.000 0.207 170 N C -0.109 175.339 175.510 -0.103 0.000 1.141 170 N CA 0.111 53.116 53.050 -0.075 0.000 0.830 170 N CB -0.904 37.548 38.487 -0.059 0.000 1.008 170 N HN 0.345 nan 8.380 nan 0.000 0.481 171 N N -0.513 118.106 118.700 -0.135 0.000 2.828 171 N HA -0.160 4.604 4.740 0.040 0.000 0.248 171 N C -0.717 174.660 175.510 -0.221 0.000 1.044 171 N CA 0.933 53.878 53.050 -0.174 0.000 0.851 171 N CB -0.863 37.547 38.487 -0.129 0.000 1.136 171 N HN 0.591 nan 8.380 nan 0.000 0.572 172 K N -0.553 119.720 120.400 -0.212 0.000 2.267 172 K HA 0.495 4.839 4.320 0.040 0.000 0.236 172 K C -0.251 176.112 176.600 -0.394 0.000 1.030 172 K CA -0.466 55.718 56.287 -0.173 0.000 0.930 172 K CB 0.711 33.165 32.500 -0.076 0.000 1.182 172 K HN -0.070 nan 8.250 nan 0.000 0.474 173 Y N -0.405 119.663 120.300 -0.387 0.000 2.488 173 Y HA 0.572 5.130 4.550 0.012 0.000 0.325 173 Y C -0.064 175.323 175.900 -0.855 0.000 1.204 173 Y CA -0.627 57.060 58.100 -0.689 0.000 1.229 173 Y CB 1.990 39.841 38.460 -1.015 0.000 1.274 173 Y HN 0.599 nan 8.280 nan 0.000 0.493 174 A N 0.637 123.279 122.820 -0.296 0.000 2.572 174 A HA 0.941 5.285 4.320 0.040 0.000 0.295 174 A C -1.618 176.117 177.584 0.251 0.000 1.072 174 A CA -0.264 51.796 52.037 0.039 0.000 0.691 174 A CB 1.277 20.303 19.000 0.044 0.000 1.291 174 A HN 0.973 nan 8.150 nan 0.000 0.404 175 A N 0.363 123.404 122.820 0.368 0.000 2.594 175 A HA 0.952 5.296 4.320 0.040 0.000 0.291 175 A C -0.344 177.324 177.584 0.140 0.000 1.105 175 A CA 0.103 52.298 52.037 0.264 0.000 0.694 175 A CB 1.403 20.586 19.000 0.304 0.000 1.291 175 A HN 2.321 nan 8.150 nan 0.000 0.410 176 S N -0.229 115.525 115.700 0.089 0.000 2.549 176 S HA 0.860 5.354 4.470 0.040 0.000 0.280 176 S C -0.621 173.951 174.600 -0.047 0.000 1.109 176 S CA -0.348 57.835 58.200 -0.027 0.000 0.905 176 S CB 1.664 64.845 63.200 -0.032 0.000 1.081 176 S HN 1.760 nan 8.310 nan 0.000 0.477 177 S N 0.891 116.494 115.700 -0.161 0.000 2.540 177 S HA 0.755 5.249 4.470 0.040 0.000 0.275 177 S C -2.064 172.576 174.600 0.066 0.000 1.123 177 S CA -0.580 57.679 58.200 0.099 0.000 0.907 177 S CB 0.742 64.117 63.200 0.291 0.000 1.081 177 S HN 0.658 nan 8.310 nan 0.000 0.476 178 Y N 2.220 122.709 120.300 0.315 0.000 2.485 178 Y HA 0.713 5.285 4.550 0.038 0.000 0.345 178 Y C -0.487 175.159 175.900 -0.424 0.000 0.998 178 Y CA -1.033 57.087 58.100 0.034 0.000 1.059 178 Y CB 1.730 40.179 38.460 -0.018 0.000 1.234 178 Y HN 0.532 nan 8.280 nan 0.000 0.461 179 L N 2.372 123.209 121.223 -0.644 0.000 2.388 179 L HA 0.589 4.953 4.340 0.040 0.000 0.267 179 L C -0.936 175.676 176.870 -0.430 0.000 0.995 179 L CA -0.259 54.043 54.840 -0.896 0.000 0.864 179 L CB 0.966 42.060 42.059 -1.608 0.000 1.216 179 L HN 0.536 nan 8.230 nan 0.000 0.430 180 S N 5.514 121.059 115.700 -0.258 0.000 2.525 180 S HA 0.864 5.359 4.470 0.040 0.000 0.278 180 S C -0.420 174.104 174.600 -0.127 0.000 1.234 180 S CA -0.423 57.680 58.200 -0.161 0.000 1.058 180 S CB 1.037 64.168 63.200 -0.113 0.000 0.983 180 S HN 0.598 nan 8.310 nan 0.000 0.495 181 L N -0.035 121.135 121.223 -0.089 0.000 2.947 181 L HA 0.767 5.132 4.340 0.040 0.000 0.272 181 L C -0.080 176.795 176.870 0.009 0.000 1.071 181 L CA -1.104 53.716 54.840 -0.032 0.000 0.987 181 L CB 0.514 42.559 42.059 -0.023 0.000 1.577 181 L HN 0.544 nan 8.230 nan 0.000 0.373 182 T N -4.147 110.433 114.554 0.044 0.000 2.927 182 T HA 0.662 5.037 4.350 0.040 0.000 0.281 182 T C -2.199 172.541 174.700 0.065 0.000 0.998 182 T CA -1.741 60.388 62.100 0.047 0.000 1.019 182 T CB 1.581 70.471 68.868 0.037 0.000 1.061 182 T HN 0.567 nan 8.240 nan 0.000 0.518 183 P HA 0.007 nan 4.420 nan 0.000 0.221 183 P C 1.375 178.623 177.300 -0.087 0.000 1.150 183 P CA 0.638 63.613 63.100 -0.208 0.000 0.800 183 P CB 0.173 31.562 31.700 -0.519 0.000 0.787 184 E N 0.117 120.302 120.200 -0.026 0.000 2.015 184 E HA -0.230 4.145 4.350 0.040 0.000 0.191 184 E C 1.949 178.603 176.600 0.089 0.000 0.991 184 E CA 1.182 57.586 56.400 0.007 0.000 0.802 184 E CB -0.261 29.445 29.700 0.010 0.000 0.759 184 E HN 0.242 nan 8.360 nan 0.000 0.447 185 Q N 0.276 120.170 119.800 0.156 0.000 2.045 185 Q HA -0.224 4.140 4.340 0.040 0.000 0.206 185 Q C 2.129 178.390 176.000 0.436 0.000 0.991 185 Q CA 1.846 57.827 55.803 0.297 0.000 0.851 185 Q CB -0.696 28.201 28.738 0.264 0.000 0.911 185 Q HN 0.568 nan 8.270 nan 0.000 0.418 186 W N 2.290 123.679 121.300 0.148 0.000 2.302 186 W HA -0.283 4.403 4.660 0.044 0.000 0.320 186 W C 1.243 177.920 176.519 0.264 0.000 1.241 186 W CA 1.742 59.163 57.345 0.126 0.000 1.264 186 W CB -0.102 29.352 29.460 -0.010 0.000 1.154 186 W HN 0.082 nan 8.180 nan 0.000 0.483 187 K N 0.332 120.661 120.400 -0.118 0.000 2.439 187 K HA -0.091 4.253 4.320 0.040 0.000 0.197 187 K C 2.051 178.584 176.600 -0.112 0.000 1.041 187 K CA 1.380 57.529 56.287 -0.229 0.000 0.970 187 K CB -0.248 32.191 32.500 -0.102 0.000 0.773 187 K HN 0.135 nan 8.250 nan 0.000 0.479 188 S N -0.254 115.450 115.700 0.007 0.000 2.558 188 S HA 0.010 4.505 4.470 0.040 0.000 0.217 188 S C 0.240 174.737 174.600 -0.171 0.000 0.975 188 S CA -0.221 57.943 58.200 -0.059 0.000 0.912 188 S CB -0.161 63.005 63.200 -0.057 0.000 0.776 188 S HN 0.208 nan 8.310 nan 0.000 0.526 189 H N 0.447 119.444 119.070 -0.121 0.000 2.567 189 H HA 0.560 5.141 4.556 0.042 0.000 0.345 189 H C 1.079 176.266 175.328 -0.235 0.000 1.169 189 H CA -0.876 55.042 56.048 -0.217 0.000 1.227 189 H CB 0.991 30.480 29.762 -0.455 0.000 1.607 189 H HN -0.050 nan 8.280 nan 0.000 0.534 190 R N 0.578 121.020 120.500 -0.097 0.000 2.092 190 R HA 0.030 4.394 4.340 0.040 0.000 0.231 190 R C -0.120 176.121 176.300 -0.099 0.000 1.119 190 R CA 1.282 57.324 56.100 -0.096 0.000 0.970 190 R CB 0.178 30.433 30.300 -0.075 0.000 0.864 190 R HN 0.706 nan 8.270 nan 0.000 0.440 191 S N -2.361 113.255 115.700 -0.140 0.000 2.627 191 S HA 0.394 4.888 4.470 0.040 0.000 0.268 191 S C -1.612 172.869 174.600 -0.198 0.000 1.130 191 S CA -1.136 57.024 58.200 -0.067 0.000 0.819 191 S CB 0.908 64.111 63.200 0.005 0.000 1.100 191 S HN 0.064 nan 8.310 nan 0.000 0.465 192 Y N -0.077 120.290 120.300 0.110 0.000 2.570 192 Y HA 0.825 5.399 4.550 0.041 0.000 0.345 192 Y C 0.235 176.248 175.900 0.187 0.000 1.014 192 Y CA -0.576 57.634 58.100 0.184 0.000 1.063 192 Y CB 2.729 41.382 38.460 0.322 0.000 1.272 192 Y HN 0.876 nan 8.280 nan 0.000 0.477 193 S N 0.491 116.393 115.700 0.337 0.000 2.546 193 S HA 0.452 4.946 4.470 0.040 0.000 0.274 193 S C -1.719 172.897 174.600 0.027 0.000 1.121 193 S CA -0.686 57.607 58.200 0.156 0.000 0.887 193 S CB 1.732 64.970 63.200 0.065 0.000 1.094 193 S HN 0.749 nan 8.310 nan 0.000 0.474 194 c N 3.417 121.882 118.600 -0.226 0.000 2.281 194 c HA 0.566 5.161 4.570 0.040 0.000 0.323 194 c C -0.448 173.416 174.090 -0.377 0.000 1.270 194 c CA -0.257 55.700 56.329 -0.621 0.000 1.559 194 c CB -0.423 41.552 42.510 -0.891 0.000 2.239 194 c HN 0.884 nan 8.230 nan 0.000 0.488 195 Q N 4.119 123.719 119.800 -0.332 0.000 2.325 195 Q HA 0.576 4.940 4.340 0.040 0.000 0.262 195 Q C -1.007 174.864 176.000 -0.216 0.000 0.968 195 Q CA -0.357 55.321 55.803 -0.208 0.000 0.877 195 Q CB 2.027 30.690 28.738 -0.125 0.000 1.253 195 Q HN 0.691 nan 8.270 nan 0.000 0.448 196 V N 2.814 122.612 119.914 -0.192 0.000 2.417 196 V HA 0.373 4.517 4.120 0.040 0.000 0.291 196 V C -0.153 175.858 176.094 -0.138 0.000 1.024 196 V CA -0.539 61.645 62.300 -0.192 0.000 0.861 196 V CB 1.875 33.555 31.823 -0.239 0.000 0.985 196 V HN 0.727 nan 8.190 nan 0.000 0.436 197 T N 4.914 119.399 114.554 -0.116 0.000 2.771 197 T HA 0.474 4.848 4.350 0.040 0.000 0.281 197 T C -0.722 173.954 174.700 -0.041 0.000 0.982 197 T CA -0.234 61.824 62.100 -0.069 0.000 0.978 197 T CB 0.292 69.124 68.868 -0.060 0.000 0.930 197 T HN 0.759 nan 8.240 nan 0.000 0.447 198 H N 2.752 121.737 119.070 -0.142 0.000 2.856 198 H HA 0.159 4.742 4.556 0.046 0.000 0.355 198 H C -0.516 174.769 175.328 -0.073 0.000 1.079 198 H CA -0.439 55.525 56.048 -0.140 0.000 1.240 198 H CB 1.215 30.855 29.762 -0.203 0.000 1.701 198 H HN 0.551 nan 8.280 nan 0.000 0.527 199 E N 3.335 123.234 120.200 -0.501 0.000 2.238 199 E HA -0.226 4.148 4.350 0.040 0.000 0.219 199 E C 1.077 177.600 176.600 -0.129 0.000 1.275 199 E CA 1.391 57.590 56.400 -0.334 0.000 0.714 199 E CB -1.753 27.724 29.700 -0.370 0.000 1.154 199 E HN 1.091 nan 8.360 nan 0.000 0.363 200 G N -1.383 107.359 108.800 -0.097 0.000 2.234 200 G HA2 -0.347 3.637 3.960 0.040 0.000 0.260 200 G HA3 -0.347 3.637 3.960 0.040 0.000 0.260 200 G C 0.433 175.317 174.900 -0.028 0.000 0.987 200 G CA 0.543 45.612 45.100 -0.051 0.000 0.625 200 G HN 0.465 nan 8.290 nan 0.000 0.532 201 S N 0.076 115.769 115.700 -0.011 0.000 2.638 201 S HA 0.766 5.261 4.470 0.040 0.000 0.298 201 S C -0.069 174.526 174.600 -0.007 0.000 1.111 201 S CA 0.040 58.242 58.200 0.003 0.000 1.027 201 S CB 1.980 65.198 63.200 0.029 0.000 1.064 201 S HN 0.471 nan 8.310 nan 0.000 0.525 202 T N 1.690 116.233 114.554 -0.019 0.000 2.841 202 T HA 0.555 4.929 4.350 0.040 0.000 0.285 202 T C -0.885 173.786 174.700 -0.047 0.000 0.991 202 T CA -0.494 61.583 62.100 -0.039 0.000 0.966 202 T CB 1.251 70.095 68.868 -0.040 0.000 0.962 202 T HN 0.315 nan 8.240 nan 0.000 0.438 203 V N 2.965 122.836 119.914 -0.071 0.000 2.495 203 V HA 0.585 4.730 4.120 0.040 0.000 0.298 203 V C -0.164 175.871 176.094 -0.099 0.000 1.031 203 V CA -0.750 61.504 62.300 -0.078 0.000 0.871 203 V CB 1.756 33.526 31.823 -0.088 0.000 0.988 203 V HN 0.926 nan 8.190 nan 0.000 0.432 204 E N 4.270 124.419 120.200 -0.085 0.000 2.256 204 E HA 0.533 4.907 4.350 0.040 0.000 0.268 204 E C -1.352 175.199 176.600 -0.081 0.000 0.877 204 E CA -0.872 55.471 56.400 -0.094 0.000 0.757 204 E CB 1.652 31.310 29.700 -0.069 0.000 1.183 204 E HN 0.430 nan 8.360 nan 0.000 0.418 205 K N 2.209 122.549 120.400 -0.100 0.000 2.259 205 K HA 0.532 4.877 4.320 0.040 0.000 0.249 205 K C -0.995 175.584 176.600 -0.034 0.000 0.942 205 K CA -0.734 55.508 56.287 -0.075 0.000 0.816 205 K CB 2.181 34.617 32.500 -0.107 0.000 1.155 205 K HN 0.578 nan 8.250 nan 0.000 0.428 206 T N 0.442 115.001 114.554 0.007 0.000 2.900 206 T HA 0.579 4.953 4.350 0.040 0.000 0.295 206 T C -0.592 174.173 174.700 0.108 0.000 1.044 206 T CA -0.797 61.344 62.100 0.068 0.000 0.995 206 T CB 1.720 70.619 68.868 0.052 0.000 1.072 206 T HN 0.397 nan 8.240 nan 0.000 0.473 207 V N -1.091 118.944 119.914 0.202 0.000 3.007 207 V HA 1.062 5.206 4.120 0.040 0.000 0.311 207 V C -0.933 175.323 176.094 0.270 0.000 1.120 207 V CA -1.339 61.113 62.300 0.254 0.000 0.980 207 V CB 1.527 33.570 31.823 0.367 0.000 1.033 207 V HN 1.217 nan 8.190 nan 0.000 0.429 208 A N 2.878 125.821 122.820 0.205 0.000 2.393 208 A HA 0.924 5.268 4.320 0.040 0.000 0.306 208 A C -2.383 175.211 177.584 0.017 0.000 1.050 208 A CA -1.826 50.248 52.037 0.062 0.000 0.724 208 A CB 1.905 20.922 19.000 0.030 0.000 1.248 208 A HN 0.661 nan 8.150 nan 0.000 0.424 209 P HA -0.091 nan 4.420 nan 0.000 0.229 209 P C 1.170 178.476 177.300 0.010 0.000 1.150 209 P CA 1.750 64.707 63.100 -0.239 0.000 0.765 209 P CB 0.235 31.552 31.700 -0.638 0.000 0.783 210 T N -1.361 113.194 114.554 0.001 0.000 2.739 210 T HA -0.051 4.323 4.350 0.040 0.000 0.249 210 T C 0.992 175.732 174.700 0.068 0.000 1.050 210 T CA 0.447 62.564 62.100 0.029 0.000 1.165 210 T CB -0.577 68.294 68.868 0.005 0.000 0.872 210 T HN 0.238 nan 8.240 nan 0.000 0.411 211 E N 0.000 120.244 120.200 0.073 0.000 2.725 211 E HA 0.000 4.374 4.350 0.040 0.000 0.291 211 E CA 0.000 56.447 56.400 0.079 0.000 0.976 211 E CB 0.000 29.741 29.700 0.068 0.000 0.812 211 E HN 0.000 nan 8.360 nan 0.000 0.440