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 2fvv_1_A DATA FIRST_RESID 8 DATA SEQUENCE QTRTYDGDGY KKRAACLCFR SESEEEVLLV SSSRHPDRWI VPGGGMEPEE DATA SEQUENCE EPSVAAVREV CEEAGVKGTL GRLVGIFENQ ERKHRTYVYV LIVTEVLEDW DATA SEQUENCE EDSVNIGRKR EWFKIEDAIK VLQYHKPVQA SYFET 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 8 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 8 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 9 T N 2.148 116.702 114.554 -0.001 0.000 2.794 9 T HA 0.408 4.743 4.350 -0.026 0.000 0.296 9 T C 0.255 174.953 174.700 -0.003 0.000 0.949 9 T CA -0.378 61.730 62.100 0.013 0.000 1.101 9 T CB 0.368 69.247 68.868 0.018 0.000 0.905 9 T HN 0.162 nan 8.240 nan 0.000 0.516 10 R N 2.038 122.544 120.500 0.009 0.000 2.539 10 R HA 0.475 4.799 4.340 -0.026 0.000 0.275 10 R C 0.790 177.014 176.300 -0.127 0.000 1.077 10 R CA -0.443 55.603 56.100 -0.091 0.000 1.097 10 R CB 0.539 30.801 30.300 -0.063 0.000 1.018 10 R HN 0.717 nan 8.270 nan 0.000 0.483 11 T N -1.005 113.341 114.554 -0.347 0.000 2.924 11 T HA 0.592 4.926 4.350 -0.026 0.000 0.291 11 T C -0.985 173.371 174.700 -0.574 0.000 1.045 11 T CA -0.815 61.139 62.100 -0.244 0.000 1.015 11 T CB 1.129 69.949 68.868 -0.080 0.000 1.103 11 T HN 0.455 nan 8.240 nan 0.000 0.496 12 Y N -0.520 119.820 120.300 0.067 0.000 2.534 12 Y HA 0.474 5.008 4.550 -0.026 0.000 0.345 12 Y C -0.019 175.937 175.900 0.094 0.000 1.031 12 Y CA -1.207 56.950 58.100 0.095 0.000 1.022 12 Y CB 1.730 40.243 38.460 0.088 0.000 1.292 12 Y HN 0.643 nan 8.280 nan 0.000 0.459 13 D N 0.440 120.998 120.400 0.263 0.000 2.398 13 D HA 0.106 4.730 4.640 -0.026 0.000 0.247 13 D C 1.233 177.634 176.300 0.169 0.000 1.227 13 D CA 0.443 54.550 54.000 0.178 0.000 0.980 13 D CB 1.139 42.022 40.800 0.138 0.000 1.106 13 D HN 0.911 nan 8.370 nan 0.000 0.493 14 G N 0.100 108.962 108.800 0.103 0.000 2.470 14 G HA2 -0.223 3.721 3.960 -0.026 0.000 0.220 14 G HA3 -0.223 3.721 3.960 -0.026 0.000 0.220 14 G C 0.782 175.729 174.900 0.079 0.000 1.121 14 G CA 0.698 45.846 45.100 0.079 0.000 0.766 14 G HN 0.506 nan 8.290 nan 0.000 0.553 15 D N -1.106 119.347 120.400 0.090 0.000 2.328 15 D HA 0.243 4.867 4.640 -0.026 0.000 0.221 15 D C 1.663 178.101 176.300 0.230 0.000 1.072 15 D CA 0.438 54.504 54.000 0.110 0.000 0.850 15 D CB -0.423 40.391 40.800 0.024 0.000 0.922 15 D HN 0.407 nan 8.370 nan 0.000 0.516 16 G N -0.667 108.276 108.800 0.238 0.000 2.175 16 G HA2 -0.296 3.648 3.960 -0.026 0.000 0.244 16 G HA3 -0.296 3.648 3.960 -0.026 0.000 0.244 16 G C -0.229 174.925 174.900 0.423 0.000 0.982 16 G CA -0.072 45.170 45.100 0.237 0.000 0.641 16 G HN 0.304 nan 8.290 nan 0.000 0.527 17 Y N 1.019 121.450 120.300 0.217 0.000 2.346 17 Y HA 0.466 4.999 4.550 -0.028 0.000 0.330 17 Y C 1.080 177.152 175.900 0.286 0.000 1.178 17 Y CA -0.536 57.705 58.100 0.234 0.000 1.331 17 Y CB 0.726 39.282 38.460 0.159 0.000 1.253 17 Y HN 0.184 nan 8.280 nan 0.000 0.529 18 K N 3.554 124.160 120.400 0.343 0.000 2.412 18 K HA 0.096 4.400 4.320 -0.026 0.000 0.281 18 K C -0.615 176.000 176.600 0.024 0.000 1.027 18 K CA -0.305 55.979 56.287 -0.004 0.000 0.989 18 K CB 0.319 32.817 32.500 -0.004 0.000 0.935 18 K HN 0.553 nan 8.250 nan 0.000 0.475 19 K N 4.610 124.955 120.400 -0.091 0.000 2.258 19 K HA 0.235 4.540 4.320 -0.026 0.000 0.284 19 K C -0.314 176.275 176.600 -0.018 0.000 1.051 19 K CA -0.184 56.112 56.287 0.015 0.000 0.923 19 K CB 1.213 33.716 32.500 0.005 0.000 1.046 19 K HN 0.493 nan 8.250 nan 0.000 0.474 20 R N 0.865 121.403 120.500 0.064 0.000 2.836 20 R HA 0.710 5.034 4.340 -0.026 0.000 0.269 20 R C -1.378 174.991 176.300 0.115 0.000 1.010 20 R CA -0.999 55.118 56.100 0.027 0.000 0.930 20 R CB 2.152 32.426 30.300 -0.044 0.000 1.218 20 R HN 0.647 nan 8.270 nan 0.000 0.473 21 A N 0.546 123.412 122.820 0.077 0.000 2.539 21 A HA 0.913 5.218 4.320 -0.026 0.000 0.296 21 A C -1.631 176.002 177.584 0.081 0.000 1.073 21 A CA -0.491 51.624 52.037 0.130 0.000 0.700 21 A CB 2.086 21.160 19.000 0.123 0.000 1.296 21 A HN 0.752 nan 8.150 nan 0.000 0.405 22 A N -0.238 122.631 122.820 0.081 0.000 2.587 22 A HA 0.724 5.028 4.320 -0.026 0.000 0.293 22 A C -1.121 176.479 177.584 0.026 0.000 1.087 22 A CA -0.369 51.684 52.037 0.026 0.000 0.692 22 A CB 1.135 20.137 19.000 0.004 0.000 1.291 22 A HN 1.777 nan 8.150 nan 0.000 0.407 23 C N 1.564 120.862 119.300 -0.003 0.000 2.408 23 C HA 0.653 5.097 4.460 -0.026 0.000 0.321 23 C C -0.516 174.403 174.990 -0.119 0.000 1.245 23 C CA -0.648 58.353 59.018 -0.029 0.000 1.523 23 C CB 0.027 27.759 27.740 -0.014 0.000 2.178 23 C HN 0.714 nan 8.230 nan 0.000 0.488 24 L N 5.210 126.299 121.223 -0.224 0.000 2.363 24 L HA 0.262 4.587 4.340 -0.026 0.000 0.286 24 L C -0.131 176.372 176.870 -0.612 0.000 1.106 24 L CA -0.068 54.495 54.840 -0.462 0.000 0.859 24 L CB -0.055 41.652 42.059 -0.586 0.000 1.223 24 L HN 0.647 nan 8.230 nan 0.000 0.446 25 C N 4.198 123.261 119.300 -0.396 0.000 2.227 25 C HA 0.400 4.844 4.460 -0.026 0.000 0.333 25 C C 0.371 175.326 174.990 -0.057 0.000 1.145 25 C CA -0.699 58.210 59.018 -0.182 0.000 1.643 25 C CB -1.298 26.387 27.740 -0.093 0.000 2.185 25 C HN 0.396 nan 8.230 nan 0.000 0.497 26 F N 1.795 121.903 119.950 0.263 0.000 2.379 26 F HA 0.406 4.907 4.527 -0.043 0.000 0.332 26 F C 1.594 177.520 175.800 0.210 0.000 1.096 26 F CA -0.782 57.376 58.000 0.263 0.000 1.105 26 F CB 0.680 39.768 39.000 0.146 0.000 1.189 26 F HN 0.482 nan 8.300 nan 0.000 0.515 27 R N 0.312 120.916 120.500 0.174 0.000 2.148 27 R HA -0.005 4.319 4.340 -0.026 0.000 0.223 27 R C 0.046 176.286 176.300 -0.100 0.000 1.088 27 R CA 1.174 57.085 56.100 -0.314 0.000 0.985 27 R CB 0.136 29.943 30.300 -0.822 0.000 0.880 27 R HN 0.789 nan 8.270 nan 0.000 0.451 28 S N -2.313 113.388 115.700 0.002 0.000 2.688 28 S HA 0.174 4.628 4.470 -0.026 0.000 0.275 28 S C 0.178 174.790 174.600 0.020 0.000 1.175 28 S CA -1.016 57.181 58.200 -0.004 0.000 0.818 28 S CB 1.355 64.518 63.200 -0.061 0.000 1.157 28 S HN 0.118 nan 8.310 nan 0.000 0.482 29 E N 0.831 121.031 120.200 -0.000 0.000 2.333 29 E HA -0.047 4.288 4.350 -0.026 0.000 0.198 29 E C 1.237 177.793 176.600 -0.073 0.000 1.007 29 E CA 0.980 57.371 56.400 -0.015 0.000 0.845 29 E CB -0.236 29.460 29.700 -0.008 0.000 0.766 29 E HN 0.554 nan 8.360 nan 0.000 0.507 30 S N 0.417 116.066 115.700 -0.086 0.000 2.515 30 S HA -0.077 4.377 4.470 -0.026 0.000 0.231 30 S C 0.290 174.767 174.600 -0.205 0.000 0.987 30 S CA 0.256 58.387 58.200 -0.114 0.000 0.936 30 S CB -0.022 63.126 63.200 -0.086 0.000 0.766 30 S HN 0.310 nan 8.310 nan 0.000 0.528 31 E N 0.018 120.033 120.200 -0.308 0.000 2.476 31 E HA -0.259 4.075 4.350 -0.026 0.000 0.251 31 E C 0.270 176.649 176.600 -0.368 0.000 1.130 31 E CA 0.574 56.517 56.400 -0.762 0.000 0.736 31 E CB -1.541 27.475 29.700 -1.141 0.000 1.298 31 E HN 0.620 nan 8.360 nan 0.000 0.400 32 E N 0.163 120.296 120.200 -0.112 0.000 2.364 32 E HA 0.072 4.407 4.350 -0.026 0.000 0.196 32 E C 0.353 177.009 176.600 0.094 0.000 0.990 32 E CA 0.421 56.812 56.400 -0.015 0.000 0.886 32 E CB 0.411 30.087 29.700 -0.040 0.000 0.866 32 E HN 0.238 nan 8.360 nan 0.000 0.493 33 E N 0.586 120.892 120.200 0.177 0.000 2.248 33 E HA 0.398 4.732 4.350 -0.026 0.000 0.267 33 E C -1.808 175.114 176.600 0.537 0.000 0.877 33 E CA -0.491 56.059 56.400 0.249 0.000 0.759 33 E CB 3.010 32.731 29.700 0.035 0.000 1.182 33 E HN -0.156 nan 8.360 nan 0.000 0.418 34 V N 4.173 124.425 119.914 0.564 0.000 2.914 34 V HA 0.483 4.587 4.120 -0.026 0.000 0.314 34 V C -1.449 174.886 176.094 0.403 0.000 1.084 34 V CA -0.859 61.740 62.300 0.498 0.000 0.963 34 V CB 1.865 33.909 31.823 0.367 0.000 1.025 34 V HN 0.555 nan 8.190 nan 0.000 0.432 35 L N 6.381 127.651 121.223 0.079 0.000 2.257 35 L HA 0.572 4.897 4.340 -0.026 0.000 0.290 35 L C -0.608 176.191 176.870 -0.119 0.000 1.044 35 L CA 0.368 55.011 54.840 -0.329 0.000 0.810 35 L CB 0.713 42.298 42.059 -0.791 0.000 1.193 35 L HN 0.607 nan 8.230 nan 0.000 0.425 36 L N 5.480 126.683 121.223 -0.033 0.000 2.352 36 L HA 0.761 5.086 4.340 -0.026 0.000 0.269 36 L C -0.294 176.709 176.870 0.221 0.000 1.034 36 L CA -1.114 53.757 54.840 0.051 0.000 0.806 36 L CB 1.849 43.848 42.059 -0.101 0.000 1.244 36 L HN 0.478 nan 8.230 nan 0.000 0.447 37 V N -1.862 118.259 119.914 0.345 0.000 2.960 37 V HA 0.678 4.782 4.120 -0.026 0.000 0.315 37 V C 0.044 176.371 176.094 0.389 0.000 1.087 37 V CA -0.778 61.760 62.300 0.397 0.000 0.982 37 V CB 1.702 33.650 31.823 0.208 0.000 1.039 37 V HN 0.854 nan 8.190 nan 0.000 0.437 38 S N 1.542 117.329 115.700 0.144 0.000 2.592 38 S HA 0.443 4.897 4.470 -0.026 0.000 0.271 38 S C 0.346 174.904 174.600 -0.071 0.000 1.326 38 S CA 0.157 58.240 58.200 -0.196 0.000 1.024 38 S CB 1.174 64.163 63.200 -0.352 0.000 0.921 38 S HN 1.656 nan 8.310 nan 0.000 0.527 39 S N 1.079 116.715 115.700 -0.107 0.000 2.549 39 S HA 0.165 4.619 4.470 -0.026 0.000 0.279 39 S C 1.309 175.874 174.600 -0.057 0.000 1.321 39 S CA -0.138 58.038 58.200 -0.040 0.000 1.054 39 S CB 0.704 63.898 63.200 -0.010 0.000 0.899 39 S HN 0.874 nan 8.310 nan 0.000 0.497 40 S N 3.945 119.618 115.700 -0.045 0.000 2.348 40 S HA -0.054 4.400 4.470 -0.026 0.000 0.221 40 S C 1.913 176.440 174.600 -0.123 0.000 1.033 40 S CA 1.150 59.308 58.200 -0.070 0.000 1.010 40 S CB -0.291 62.879 63.200 -0.051 0.000 0.891 40 S HN 0.829 nan 8.310 nan 0.000 0.442 41 R N -0.715 119.684 120.500 -0.169 0.000 2.236 41 R HA 0.098 4.422 4.340 -0.026 0.000 0.208 41 R C -0.015 175.958 176.300 -0.545 0.000 1.036 41 R CA 0.705 56.592 56.100 -0.355 0.000 1.001 41 R CB 0.000 30.058 30.300 -0.403 0.000 0.896 41 R HN 0.526 nan 8.270 nan 0.000 0.464 42 H N -0.829 118.179 119.070 -0.103 0.000 2.569 42 H HA 0.180 4.721 4.556 -0.025 0.000 0.247 42 H C -2.073 173.163 175.328 -0.154 0.000 1.346 42 H CA -1.850 54.124 56.048 -0.124 0.000 1.502 42 H CB 1.480 31.146 29.762 -0.160 0.000 1.512 42 H HN -0.066 nan 8.280 nan 0.000 0.502 43 P HA -0.141 nan 4.420 nan 0.000 0.230 43 P C 0.960 178.120 177.300 -0.232 0.000 1.158 43 P CA 0.899 63.908 63.100 -0.153 0.000 0.769 43 P CB 0.335 31.961 31.700 -0.124 0.000 0.807 44 D N -1.319 118.985 120.400 -0.160 0.000 2.349 44 D HA -0.047 4.577 4.640 -0.026 0.000 0.224 44 D C 0.540 176.686 176.300 -0.257 0.000 1.029 44 D CA 0.290 54.181 54.000 -0.183 0.000 0.879 44 D CB -0.019 40.743 40.800 -0.065 0.000 0.906 44 D HN 0.179 nan 8.370 nan 0.000 0.528 45 R N -0.676 119.658 120.500 -0.277 0.000 2.668 45 R HA 0.523 4.848 4.340 -0.026 0.000 0.279 45 R C -0.904 175.162 176.300 -0.390 0.000 0.976 45 R CA -0.780 55.190 56.100 -0.215 0.000 0.978 45 R CB 1.209 31.456 30.300 -0.090 0.000 1.133 45 R HN 0.006 nan 8.270 nan 0.000 0.484 46 W N 2.960 124.279 121.300 0.032 0.000 2.570 46 W HA 0.580 5.228 4.660 -0.020 0.000 0.337 46 W C 0.141 176.638 176.519 -0.036 0.000 1.067 46 W CA -0.612 56.724 57.345 -0.015 0.000 1.229 46 W CB 1.069 30.451 29.460 -0.130 0.000 1.355 46 W HN 0.423 nan 8.180 nan 0.000 0.555 47 I N -1.028 119.681 120.570 0.232 0.000 3.074 47 I HA 0.695 4.849 4.170 -0.026 0.000 0.310 47 I C -1.008 175.180 176.117 0.119 0.000 1.153 47 I CA -1.541 59.834 61.300 0.125 0.000 0.993 47 I CB 1.540 39.594 38.000 0.090 0.000 1.237 47 I HN -0.005 nan 8.210 nan 0.000 0.443 48 V N 3.967 123.937 119.914 0.094 0.000 2.555 48 V HA 0.274 4.378 4.120 -0.026 0.000 0.286 48 V C -1.890 174.261 176.094 0.094 0.000 1.044 48 V CA -1.158 61.209 62.300 0.112 0.000 1.026 48 V CB 0.582 32.508 31.823 0.172 0.000 0.981 48 V HN 0.655 nan 8.190 nan 0.000 0.480 49 P HA 0.422 nan 4.420 nan 0.000 0.268 49 P C 0.047 177.371 177.300 0.040 0.000 1.204 49 P CA 0.478 63.605 63.100 0.045 0.000 0.768 49 P CB 1.215 32.921 31.700 0.009 0.000 0.842 50 G N 0.249 109.071 108.800 0.037 0.000 2.315 50 G HA2 0.570 4.515 3.960 -0.026 0.000 0.294 50 G HA3 0.570 4.515 3.960 -0.026 0.000 0.294 50 G C -1.072 173.835 174.900 0.012 0.000 1.300 50 G CA 0.050 45.168 45.100 0.030 0.000 0.843 50 G HN 0.782 nan 8.290 nan 0.000 0.527 51 G N -1.932 106.865 108.800 -0.005 0.000 2.325 51 G HA2 0.678 4.622 3.960 -0.026 0.000 0.295 51 G HA3 0.678 4.622 3.960 -0.026 0.000 0.295 51 G C 0.080 174.949 174.900 -0.052 0.000 1.274 51 G CA 0.391 45.470 45.100 -0.035 0.000 0.857 51 G HN 1.820 nan 8.290 nan 0.000 0.499 52 G N -0.483 108.274 108.800 -0.072 0.000 2.483 52 G HA2 0.493 4.437 3.960 -0.026 0.000 0.248 52 G HA3 0.493 4.437 3.960 -0.026 0.000 0.248 52 G C 0.312 175.171 174.900 -0.069 0.000 1.248 52 G CA -0.300 44.745 45.100 -0.091 0.000 0.838 52 G HN 0.556 nan 8.290 nan 0.000 0.566 53 M N 1.250 120.806 119.600 -0.074 0.000 2.235 53 M HA 0.200 4.664 4.480 -0.026 0.000 0.351 53 M C 0.437 176.697 176.300 -0.067 0.000 1.178 53 M CA 0.107 55.367 55.300 -0.067 0.000 1.143 53 M CB 1.188 33.745 32.600 -0.072 0.000 1.530 53 M HN 0.547 nan 8.290 nan 0.000 0.461 54 E N 2.752 122.921 120.200 -0.053 0.000 2.342 54 E HA 0.271 4.605 4.350 -0.026 0.000 0.257 54 E C -2.337 174.243 176.600 -0.033 0.000 1.150 54 E CA -1.809 54.567 56.400 -0.040 0.000 0.926 54 E CB 0.156 29.837 29.700 -0.031 0.000 1.074 54 E HN 0.320 nan 8.360 nan 0.000 0.449 55 P HA -0.086 nan 4.420 nan 0.000 0.262 55 P C -0.764 176.527 177.300 -0.014 0.000 1.182 55 P CA 0.854 63.950 63.100 -0.007 0.000 0.761 55 P CB 0.263 31.966 31.700 0.006 0.000 0.795 56 E N -1.149 119.042 120.200 -0.015 0.000 3.496 56 E HA -0.274 4.060 4.350 -0.026 0.000 0.300 56 E C 0.153 176.732 176.600 -0.035 0.000 0.877 56 E CA 0.665 57.054 56.400 -0.020 0.000 1.050 56 E CB -1.154 28.538 29.700 -0.013 0.000 1.532 56 E HN 0.618 nan 8.360 nan 0.000 0.447 57 E N 1.476 121.649 120.200 -0.046 0.000 2.259 57 E HA 0.074 4.408 4.350 -0.026 0.000 0.281 57 E C -0.056 176.492 176.600 -0.087 0.000 1.027 57 E CA -0.440 55.923 56.400 -0.060 0.000 0.838 57 E CB 0.705 30.369 29.700 -0.060 0.000 1.066 57 E HN -0.017 nan 8.360 nan 0.000 0.401 58 E N 4.941 125.085 120.200 -0.092 0.000 2.392 58 E HA 0.011 4.345 4.350 -0.026 0.000 0.264 58 E C -1.657 174.844 176.600 -0.165 0.000 1.024 58 E CA -1.960 54.367 56.400 -0.121 0.000 0.903 58 E CB 0.585 30.225 29.700 -0.099 0.000 0.963 58 E HN 0.461 nan 8.360 nan 0.000 0.432 59 P HA -0.166 nan 4.420 nan 0.000 0.217 59 P C 1.221 178.414 177.300 -0.179 0.000 1.150 59 P CA 1.456 64.406 63.100 -0.250 0.000 0.832 59 P CB 0.161 31.496 31.700 -0.609 0.000 0.787 60 S N -0.901 114.619 115.700 -0.300 0.000 2.402 60 S HA -0.073 4.382 4.470 -0.026 0.000 0.229 60 S C 2.050 176.410 174.600 -0.399 0.000 1.021 60 S CA 1.044 58.814 58.200 -0.716 0.000 0.974 60 S CB -1.700 61.122 63.200 -0.629 0.000 0.800 60 S HN -0.036 nan 8.310 nan 0.000 0.484 61 V N 2.542 122.316 119.914 -0.233 0.000 2.358 61 V HA -0.075 4.030 4.120 -0.026 0.000 0.246 61 V C 3.158 179.175 176.094 -0.128 0.000 1.047 61 V CA 1.570 63.777 62.300 -0.154 0.000 1.035 61 V CB -1.515 30.243 31.823 -0.110 0.000 0.658 61 V HN 0.650 nan 8.190 nan 0.000 0.452 62 A N 0.173 122.921 122.820 -0.120 0.000 1.883 62 A HA -0.172 4.132 4.320 -0.026 0.000 0.217 62 A C 2.437 179.977 177.584 -0.072 0.000 1.186 62 A CA 2.325 54.313 52.037 -0.082 0.000 0.624 62 A CB -0.861 18.096 19.000 -0.071 0.000 0.822 62 A HN 0.572 nan 8.150 nan 0.000 0.444 63 A N -0.717 122.045 122.820 -0.096 0.000 1.877 63 A HA -0.017 4.288 4.320 -0.026 0.000 0.216 63 A C 2.242 179.779 177.584 -0.077 0.000 1.186 63 A CA 1.846 53.848 52.037 -0.057 0.000 0.620 63 A CB -1.009 17.954 19.000 -0.062 0.000 0.822 63 A HN 0.423 nan 8.150 nan 0.000 0.443 64 V N 0.201 120.040 119.914 -0.125 0.000 2.407 64 V HA -0.246 3.858 4.120 -0.026 0.000 0.248 64 V C 2.670 178.728 176.094 -0.060 0.000 1.055 64 V CA 2.264 64.508 62.300 -0.094 0.000 1.049 64 V CB -0.826 30.928 31.823 -0.115 0.000 0.662 64 V HN 0.698 nan 8.190 nan 0.000 0.455 65 R N 0.064 120.530 120.500 -0.057 0.000 2.073 65 R HA -0.160 4.164 4.340 -0.026 0.000 0.234 65 R C 2.261 178.551 176.300 -0.017 0.000 1.134 65 R CA 1.675 57.755 56.100 -0.033 0.000 0.952 65 R CB -0.190 30.089 30.300 -0.035 0.000 0.850 65 R HN 0.485 nan 8.270 nan 0.000 0.433 66 E N 0.237 120.425 120.200 -0.020 0.000 2.106 66 E HA -0.124 4.210 4.350 -0.026 0.000 0.192 66 E C 2.091 178.692 176.600 0.001 0.000 0.984 66 E CA 1.146 57.544 56.400 -0.002 0.000 0.806 66 E CB -0.047 29.652 29.700 -0.002 0.000 0.750 66 E HN 0.231 nan 8.360 nan 0.000 0.458 67 V N 1.027 120.929 119.914 -0.020 0.000 2.427 67 V HA -0.256 3.848 4.120 -0.026 0.000 0.248 67 V C 2.599 178.664 176.094 -0.049 0.000 1.051 67 V CA 1.575 63.850 62.300 -0.041 0.000 1.048 67 V CB -0.504 31.285 31.823 -0.056 0.000 0.666 67 V HN 0.412 nan 8.190 nan 0.000 0.456 68 C N 0.232 119.515 119.300 -0.028 0.000 2.432 68 C HA -0.150 4.294 4.460 -0.026 0.000 0.277 68 C C 2.678 177.702 174.990 0.057 0.000 1.249 68 C CA 1.510 60.521 59.018 -0.012 0.000 1.725 68 C CB -0.855 26.886 27.740 0.001 0.000 2.028 68 C HN 0.661 nan 8.230 nan 0.000 0.477 69 E N 0.064 120.309 120.200 0.076 0.000 2.051 69 E HA -0.190 4.144 4.350 -0.026 0.000 0.192 69 E C 2.209 178.956 176.600 0.245 0.000 0.991 69 E CA 1.559 58.040 56.400 0.135 0.000 0.799 69 E CB -0.182 29.562 29.700 0.073 0.000 0.748 69 E HN 0.717 nan 8.360 nan 0.000 0.449 70 E N -0.449 119.848 120.200 0.162 0.000 2.190 70 E HA 0.023 4.357 4.350 -0.026 0.000 0.191 70 E C 1.512 178.272 176.600 0.268 0.000 0.978 70 E CA 0.673 57.202 56.400 0.215 0.000 0.839 70 E CB 0.343 30.109 29.700 0.111 0.000 0.787 70 E HN 0.143 nan 8.360 nan 0.000 0.473 71 A N -0.029 122.761 122.820 -0.051 0.000 2.324 71 A HA 0.386 4.690 4.320 -0.026 0.000 0.220 71 A C 1.498 178.471 177.584 -1.018 0.000 1.209 71 A CA 0.591 52.392 52.037 -0.393 0.000 0.918 71 A CB 0.439 19.273 19.000 -0.277 0.000 0.959 71 A HN 0.237 nan 8.150 nan 0.000 0.507 72 G N -0.200 108.116 108.800 -0.807 0.000 2.221 72 G HA2 -0.046 3.898 3.960 -0.026 0.000 0.265 72 G HA3 -0.046 3.898 3.960 -0.026 0.000 0.265 72 G C 0.230 174.872 174.900 -0.430 0.000 1.041 72 G CA 0.820 45.483 45.100 -0.728 0.000 0.807 72 G HN 1.836 nan 8.290 nan 0.000 0.502 73 V N -4.549 115.194 119.914 -0.283 0.000 3.040 73 V HA 0.973 5.078 4.120 -0.026 0.000 0.312 73 V C -0.243 175.803 176.094 -0.080 0.000 1.115 73 V CA -1.574 60.631 62.300 -0.158 0.000 0.998 73 V CB 2.131 33.864 31.823 -0.149 0.000 1.042 73 V HN 0.306 nan 8.190 nan 0.000 0.433 74 K N 1.018 121.397 120.400 -0.035 0.000 2.443 74 K HA 0.932 5.236 4.320 -0.026 0.000 0.251 74 K C -0.175 176.429 176.600 0.008 0.000 0.972 74 K CA -0.279 55.999 56.287 -0.015 0.000 0.833 74 K CB 2.511 35.006 32.500 -0.009 0.000 1.317 74 K HN 1.316 nan 8.250 nan 0.000 0.441 75 G N -0.198 108.607 108.800 0.009 0.000 2.500 75 G HA2 0.216 4.160 3.960 -0.026 0.000 0.299 75 G HA3 0.216 4.160 3.960 -0.026 0.000 0.299 75 G C -1.501 173.411 174.900 0.021 0.000 1.242 75 G CA -0.510 44.607 45.100 0.028 0.000 0.859 75 G HN 0.335 nan 8.290 nan 0.000 0.481 76 T N 1.360 115.935 114.554 0.036 0.000 2.743 76 T HA 0.465 4.799 4.350 -0.026 0.000 0.292 76 T C -0.098 174.626 174.700 0.039 0.000 0.972 76 T CA -0.152 61.967 62.100 0.031 0.000 0.967 76 T CB 1.155 70.046 68.868 0.039 0.000 0.926 76 T HN 0.548 nan 8.240 nan 0.000 0.459 77 L N 4.430 125.663 121.223 0.016 0.000 2.410 77 L HA 0.568 4.892 4.340 -0.026 0.000 0.273 77 L C 0.747 177.652 176.870 0.059 0.000 1.152 77 L CA 0.670 55.520 54.840 0.016 0.000 0.855 77 L CB 0.088 42.114 42.059 -0.054 0.000 1.129 77 L HN 0.714 nan 8.230 nan 0.000 0.463 78 G N 4.890 113.756 108.800 0.110 0.000 3.039 78 G HA2 0.387 4.331 3.960 -0.026 0.000 0.159 78 G HA3 0.387 4.331 3.960 -0.026 0.000 0.159 78 G C -0.702 174.306 174.900 0.180 0.000 1.284 78 G CA -0.838 44.339 45.100 0.128 0.000 0.996 78 G HN 0.856 nan 8.290 nan 0.000 0.592 79 R N -0.657 119.938 120.500 0.159 0.000 2.694 79 R HA 0.320 4.644 4.340 -0.026 0.000 0.268 79 R C -0.526 175.863 176.300 0.148 0.000 1.061 79 R CA -0.619 55.567 56.100 0.142 0.000 1.133 79 R CB 0.559 30.910 30.300 0.085 0.000 1.020 79 R HN 0.266 nan 8.270 nan 0.000 0.475 80 L N 3.568 124.827 121.223 0.061 0.000 2.418 80 L HA 0.004 4.328 4.340 -0.026 0.000 0.274 80 L C 0.780 177.565 176.870 -0.143 0.000 1.135 80 L CA 0.307 54.998 54.840 -0.248 0.000 0.870 80 L CB 1.363 43.290 42.059 -0.219 0.000 1.154 80 L HN 0.687 nan 8.230 nan 0.000 0.462 81 V N 4.750 124.575 119.914 -0.148 0.000 2.407 81 V HA 0.329 4.433 4.120 -0.026 0.000 0.245 81 V C 1.215 177.292 176.094 -0.028 0.000 1.041 81 V CA 1.290 63.573 62.300 -0.028 0.000 1.040 81 V CB -0.898 30.928 31.823 0.005 0.000 0.671 81 V HN 1.043 nan 8.190 nan 0.000 0.455 82 G N -1.129 107.627 108.800 -0.074 0.000 2.313 82 G HA2 0.408 4.352 3.960 -0.026 0.000 0.296 82 G HA3 0.408 4.352 3.960 -0.026 0.000 0.296 82 G C -1.761 172.982 174.900 -0.260 0.000 1.356 82 G CA -0.829 44.136 45.100 -0.226 0.000 0.833 82 G HN 0.027 nan 8.290 nan 0.000 0.552 83 I N 0.466 120.753 120.570 -0.471 0.000 2.355 83 I HA 0.472 4.627 4.170 -0.026 0.000 0.288 83 I C -1.038 174.845 176.117 -0.390 0.000 0.999 83 I CA -0.464 60.571 61.300 -0.442 0.000 1.163 83 I CB 1.398 39.027 38.000 -0.620 0.000 1.316 83 I HN 0.246 nan 8.210 nan 0.000 0.454 84 F N 4.274 124.130 119.950 -0.156 0.000 2.444 84 F HA 0.407 4.919 4.527 -0.024 0.000 0.342 84 F C 0.489 176.332 175.800 0.072 0.000 1.121 84 F CA -0.660 57.341 58.000 0.000 0.000 0.997 84 F CB 1.445 40.520 39.000 0.124 0.000 1.130 84 F HN 0.402 nan 8.300 nan 0.000 0.454 85 E N 1.837 122.161 120.200 0.208 0.000 2.266 85 E HA 0.147 4.481 4.350 -0.026 0.000 0.277 85 E C -0.672 176.087 176.600 0.264 0.000 1.018 85 E CA -0.797 55.756 56.400 0.256 0.000 0.840 85 E CB 1.132 30.960 29.700 0.215 0.000 1.082 85 E HN 0.319 nan 8.360 nan 0.000 0.395 86 N N 2.899 121.751 118.700 0.253 0.000 2.546 86 N HA -0.029 4.695 4.740 -0.026 0.000 0.238 86 N C 0.388 175.919 175.510 0.035 0.000 0.984 86 N CA 0.034 53.149 53.050 0.108 0.000 0.935 86 N CB 1.171 39.678 38.487 0.032 0.000 1.122 86 N HN 0.522 nan 8.380 nan 0.000 0.510 87 Q N 2.534 122.376 119.800 0.069 0.000 2.124 87 Q HA -0.176 4.148 4.340 -0.026 0.000 0.202 87 Q C 1.057 177.006 176.000 -0.085 0.000 0.977 87 Q CA 1.465 57.300 55.803 0.052 0.000 0.850 87 Q CB 0.226 29.011 28.738 0.079 0.000 0.901 87 Q HN 0.810 nan 8.270 nan 0.000 0.429 88 E N -0.561 119.585 120.200 -0.091 0.000 2.106 88 E HA -0.147 4.187 4.350 -0.026 0.000 0.192 88 E C 1.411 177.895 176.600 -0.193 0.000 0.984 88 E CA 0.658 56.990 56.400 -0.114 0.000 0.806 88 E CB 0.250 29.895 29.700 -0.091 0.000 0.750 88 E HN 0.096 nan 8.360 nan 0.000 0.458 89 R N 0.442 120.758 120.500 -0.307 0.000 2.362 89 R HA 0.166 4.490 4.340 -0.026 0.000 0.227 89 R C -0.003 175.982 176.300 -0.524 0.000 0.905 89 R CA 0.034 55.861 56.100 -0.454 0.000 1.067 89 R CB 0.156 30.002 30.300 -0.756 0.000 1.078 89 R HN 0.109 nan 8.270 nan 0.000 0.516 90 K N 1.134 121.213 120.400 -0.535 0.000 3.372 90 K HA -0.183 4.122 4.320 -0.026 0.000 0.272 90 K C -0.972 175.438 176.600 -0.317 0.000 1.037 90 K CA 0.699 56.483 56.287 -0.838 0.000 0.777 90 K CB -1.714 30.391 32.500 -0.658 0.000 1.347 90 K HN 0.531 nan 8.250 nan 0.000 0.460 91 H N 0.050 119.074 119.070 -0.078 0.000 2.529 91 H HA 0.473 5.012 4.556 -0.028 0.000 0.348 91 H C -0.084 175.434 175.328 0.317 0.000 1.152 91 H CA -1.158 54.967 56.048 0.128 0.000 1.202 91 H CB 1.972 31.799 29.762 0.109 0.000 1.562 91 H HN 0.147 nan 8.280 nan 0.000 0.515 92 R N 2.054 122.805 120.500 0.419 0.000 2.435 92 R HA 0.283 4.607 4.340 -0.026 0.000 0.308 92 R C -1.505 174.929 176.300 0.223 0.000 0.975 92 R CA -0.456 55.821 56.100 0.295 0.000 0.867 92 R CB 1.009 31.439 30.300 0.217 0.000 1.171 92 R HN 0.620 nan 8.270 nan 0.000 0.470 93 T N 4.220 118.891 114.554 0.195 0.000 2.792 93 T HA 0.299 4.634 4.350 -0.026 0.000 0.280 93 T C -0.878 173.874 174.700 0.087 0.000 0.990 93 T CA -0.319 61.885 62.100 0.173 0.000 0.960 93 T CB 0.597 69.564 68.868 0.165 0.000 0.939 93 T HN 0.334 nan 8.240 nan 0.000 0.439 94 Y N 1.763 122.065 120.300 0.004 0.000 2.359 94 Y HA 0.418 4.953 4.550 -0.026 0.000 0.334 94 Y C 0.351 176.141 175.900 -0.183 0.000 1.058 94 Y CA -0.663 57.386 58.100 -0.085 0.000 1.244 94 Y CB 0.712 39.175 38.460 0.004 0.000 1.187 94 Y HN 0.280 nan 8.280 nan 0.000 0.510 95 V N 5.380 125.148 119.914 -0.244 0.000 2.409 95 V HA 0.322 4.426 4.120 -0.026 0.000 0.291 95 V C -0.805 175.052 176.094 -0.394 0.000 1.020 95 V CA -1.154 60.926 62.300 -0.366 0.000 0.848 95 V CB 0.611 31.995 31.823 -0.731 0.000 0.990 95 V HN 0.573 nan 8.190 nan 0.000 0.430 96 Y N 2.467 122.715 120.300 -0.087 0.000 2.528 96 Y HA 0.628 5.163 4.550 -0.026 0.000 0.335 96 Y C 0.260 176.133 175.900 -0.045 0.000 1.093 96 Y CA -0.954 57.127 58.100 -0.031 0.000 1.134 96 Y CB 1.926 40.379 38.460 -0.011 0.000 1.253 96 Y HN 0.340 nan 8.280 nan 0.000 0.478 97 V N 4.136 124.162 119.914 0.187 0.000 2.607 97 V HA 0.245 4.350 4.120 -0.026 0.000 0.289 97 V C -0.556 175.634 176.094 0.161 0.000 1.053 97 V CA -0.574 61.834 62.300 0.180 0.000 0.996 97 V CB 1.402 33.396 31.823 0.286 0.000 0.995 97 V HN 0.445 nan 8.190 nan 0.000 0.476 98 L N 6.012 127.295 121.223 0.101 0.000 2.385 98 L HA 0.565 4.889 4.340 -0.026 0.000 0.273 98 L C -0.954 176.007 176.870 0.151 0.000 0.990 98 L CA -0.430 54.464 54.840 0.090 0.000 0.821 98 L CB 1.866 43.941 42.059 0.026 0.000 1.279 98 L HN 0.403 nan 8.230 nan 0.000 0.412 99 I N 5.839 126.502 120.570 0.154 0.000 2.297 99 I HA 0.219 4.373 4.170 -0.026 0.000 0.291 99 I C 0.467 176.662 176.117 0.131 0.000 1.033 99 I CA -0.579 60.827 61.300 0.176 0.000 1.253 99 I CB 1.338 39.422 38.000 0.141 0.000 1.396 99 I HN 0.206 nan 8.210 nan 0.000 0.476 100 V N 7.019 127.034 119.914 0.168 0.000 2.529 100 V HA 0.099 4.203 4.120 -0.026 0.000 0.292 100 V C 1.394 177.551 176.094 0.106 0.000 1.028 100 V CA 0.458 62.849 62.300 0.152 0.000 1.074 100 V CB 0.801 32.796 31.823 0.287 0.000 0.958 100 V HN 0.955 nan 8.190 nan 0.000 0.481 101 T N 0.412 115.009 114.554 0.071 0.000 3.004 101 T HA 0.257 4.591 4.350 -0.026 0.000 0.266 101 T C 0.211 174.938 174.700 0.044 0.000 0.986 101 T CA -0.058 62.072 62.100 0.050 0.000 0.902 101 T CB 0.205 69.094 68.868 0.035 0.000 1.118 101 T HN 0.668 nan 8.240 nan 0.000 0.522 102 E N 0.921 121.148 120.200 0.044 0.000 2.278 102 E HA 0.536 4.871 4.350 -0.026 0.000 0.272 102 E C -1.921 174.693 176.600 0.024 0.000 0.890 102 E CA -0.817 55.602 56.400 0.032 0.000 0.770 102 E CB 2.482 32.193 29.700 0.019 0.000 1.212 102 E HN 0.073 nan 8.360 nan 0.000 0.415 103 V N 6.089 126.021 119.914 0.029 0.000 2.350 103 V HA 0.332 4.437 4.120 -0.026 0.000 0.285 103 V C -0.003 176.089 176.094 -0.003 0.000 1.014 103 V CA -0.618 61.681 62.300 -0.002 0.000 0.831 103 V CB 1.024 32.880 31.823 0.054 0.000 1.000 103 V HN 0.682 nan 8.190 nan 0.000 0.433 104 L N 3.499 124.702 121.223 -0.032 0.000 2.334 104 L HA 0.478 4.802 4.340 -0.026 0.000 0.277 104 L C 1.342 178.291 176.870 0.132 0.000 1.075 104 L CA -0.391 54.479 54.840 0.049 0.000 0.804 104 L CB 1.288 43.391 42.059 0.074 0.000 1.174 104 L HN 0.518 nan 8.230 nan 0.000 0.438 105 E N 0.467 120.776 120.200 0.181 0.000 2.170 105 E HA -0.005 4.329 4.350 -0.026 0.000 0.191 105 E C -0.328 176.496 176.600 0.374 0.000 0.981 105 E CA 0.888 57.440 56.400 0.254 0.000 0.830 105 E CB 0.270 30.061 29.700 0.152 0.000 0.775 105 E HN 0.492 nan 8.360 nan 0.000 0.470 106 D N -0.157 120.414 120.400 0.285 0.000 2.391 106 D HA 0.275 4.899 4.640 -0.026 0.000 0.245 106 D C -0.620 175.886 176.300 0.343 0.000 1.069 106 D CA -0.410 53.719 54.000 0.214 0.000 0.831 106 D CB 0.736 41.586 40.800 0.083 0.000 1.204 106 D HN -0.033 nan 8.370 nan 0.000 0.503 107 W N 0.984 122.285 121.300 0.002 0.000 3.032 107 W HA 0.461 5.105 4.660 -0.025 0.000 0.341 107 W C 1.086 177.603 176.519 -0.004 0.000 1.202 107 W CA -0.879 56.465 57.345 -0.001 0.000 1.132 107 W CB 0.640 30.098 29.460 -0.003 0.000 1.465 107 W HN 0.272 nan 8.180 nan 0.000 0.576 108 E N 0.315 120.587 120.200 0.120 0.000 2.049 108 E HA -0.284 4.050 4.350 -0.026 0.000 0.198 108 E C 1.143 177.668 176.600 -0.126 0.000 1.007 108 E CA 2.488 58.887 56.400 -0.002 0.000 0.809 108 E CB -0.051 29.688 29.700 0.066 0.000 0.749 108 E HN 0.559 nan 8.360 nan 0.000 0.450 109 D N -0.460 119.878 120.400 -0.103 0.000 2.269 109 D HA -0.074 4.551 4.640 -0.026 0.000 0.208 109 D C 1.855 177.912 176.300 -0.406 0.000 0.963 109 D CA 0.633 54.543 54.000 -0.150 0.000 0.864 109 D CB -0.167 40.661 40.800 0.046 0.000 0.936 109 D HN 0.051 nan 8.370 nan 0.000 0.505 110 S N -0.368 114.738 115.700 -0.990 0.000 2.345 110 S HA -0.106 4.348 4.470 -0.026 0.000 0.220 110 S C 2.053 176.333 174.600 -0.533 0.000 1.031 110 S CA 0.965 58.549 58.200 -1.027 0.000 0.996 110 S CB -0.225 61.791 63.200 -1.974 0.000 0.882 110 S HN 0.036 nan 8.310 nan 0.000 0.445 111 V N 2.619 122.269 119.914 -0.440 0.000 2.427 111 V HA -0.095 4.009 4.120 -0.026 0.000 0.248 111 V C 2.379 178.366 176.094 -0.179 0.000 1.051 111 V CA 1.878 64.031 62.300 -0.244 0.000 1.048 111 V CB -0.865 30.856 31.823 -0.169 0.000 0.666 111 V HN 0.467 nan 8.190 nan 0.000 0.456 112 N N 0.396 118.993 118.700 -0.172 0.000 2.220 112 N HA 0.055 4.779 4.740 -0.026 0.000 0.182 112 N C 1.475 176.919 175.510 -0.109 0.000 1.023 112 N CA 1.796 54.779 53.050 -0.112 0.000 0.856 112 N CB 0.050 38.486 38.487 -0.085 0.000 0.997 112 N HN 0.687 nan 8.380 nan 0.000 0.429 113 I N -5.201 115.292 120.570 -0.127 0.000 4.102 113 I HA 0.501 4.655 4.170 -0.026 0.000 0.325 113 I C 0.719 176.767 176.117 -0.115 0.000 1.471 113 I CA -0.210 61.028 61.300 -0.103 0.000 1.133 113 I CB 0.554 38.507 38.000 -0.079 0.000 1.184 113 I HN 0.001 nan 8.210 nan 0.000 0.451 114 G N 2.351 111.057 108.800 -0.158 0.000 2.179 114 G HA2 -0.333 3.611 3.960 -0.026 0.000 0.257 114 G HA3 -0.333 3.611 3.960 -0.026 0.000 0.257 114 G C 0.394 175.223 174.900 -0.119 0.000 1.010 114 G CA 0.406 45.416 45.100 -0.149 0.000 0.736 114 G HN 0.652 nan 8.290 nan 0.000 0.513 115 R N -0.097 120.335 120.500 -0.113 0.000 2.623 115 R HA 0.338 4.662 4.340 -0.026 0.000 0.271 115 R C 0.272 176.632 176.300 0.100 0.000 1.043 115 R CA 0.186 56.287 56.100 0.001 0.000 1.083 115 R CB 0.330 30.679 30.300 0.081 0.000 0.974 115 R HN 0.038 nan 8.270 nan 0.000 0.436 116 K N 3.419 123.918 120.400 0.165 0.000 2.185 116 K HA 0.392 4.697 4.320 -0.026 0.000 0.240 116 K C -0.297 176.571 176.600 0.447 0.000 0.983 116 K CA -0.634 55.830 56.287 0.295 0.000 0.873 116 K CB 1.675 34.287 32.500 0.188 0.000 1.118 116 K HN 0.738 nan 8.250 nan 0.000 0.441 117 R N -0.468 120.292 120.500 0.433 0.000 2.771 117 R HA 0.631 4.955 4.340 -0.026 0.000 0.274 117 R C -1.110 175.252 176.300 0.104 0.000 0.987 117 R CA -0.873 55.379 56.100 0.254 0.000 0.908 117 R CB 2.270 32.519 30.300 -0.084 0.000 1.213 117 R HN 0.615 nan 8.270 nan 0.000 0.468 118 E N 1.896 122.015 120.200 -0.135 0.000 2.363 118 E HA 0.232 4.566 4.350 -0.026 0.000 0.281 118 E C -1.673 174.689 176.600 -0.397 0.000 0.953 118 E CA -0.779 55.418 56.400 -0.338 0.000 0.778 118 E CB 1.557 30.910 29.700 -0.580 0.000 1.220 118 E HN 0.537 nan 8.360 nan 0.000 0.431 119 W N 3.386 124.541 121.300 -0.241 0.000 2.272 119 W HA 0.444 5.081 4.660 -0.038 0.000 0.318 119 W C -0.411 175.882 176.519 -0.376 0.000 1.255 119 W CA -0.287 56.959 57.345 -0.165 0.000 1.200 119 W CB 0.588 29.978 29.460 -0.115 0.000 1.170 119 W HN 0.295 nan 8.180 nan 0.000 0.549 120 F N 2.073 122.088 119.950 0.107 0.000 2.556 120 F HA 0.341 4.851 4.527 -0.029 0.000 0.314 120 F C 0.349 176.164 175.800 0.025 0.000 1.106 120 F CA -1.472 56.512 58.000 -0.027 0.000 0.911 120 F CB 1.474 40.378 39.000 -0.160 0.000 1.190 120 F HN 0.080 nan 8.300 nan 0.000 0.448 121 K N 3.047 123.529 120.400 0.137 0.000 2.469 121 K HA 0.078 4.382 4.320 -0.026 0.000 0.274 121 K C 0.919 177.560 176.600 0.068 0.000 0.983 121 K CA -0.327 56.015 56.287 0.091 0.000 0.974 121 K CB 0.560 33.084 32.500 0.039 0.000 0.913 121 K HN 0.479 nan 8.250 nan 0.000 0.493 122 I N 2.250 122.845 120.570 0.042 0.000 2.145 122 I HA -0.287 3.867 4.170 -0.026 0.000 0.244 122 I C 1.907 177.930 176.117 -0.156 0.000 1.075 122 I CA 1.658 62.910 61.300 -0.080 0.000 1.332 122 I CB -0.919 37.100 38.000 0.032 0.000 1.033 122 I HN 0.645 nan 8.210 nan 0.000 0.410 123 E N 0.523 120.688 120.200 -0.058 0.000 2.204 123 E HA -0.160 4.174 4.350 -0.026 0.000 0.194 123 E C 1.715 178.277 176.600 -0.063 0.000 0.989 123 E CA 0.762 57.126 56.400 -0.061 0.000 0.824 123 E CB -0.240 29.449 29.700 -0.019 0.000 0.756 123 E HN 0.534 nan 8.360 nan 0.000 0.477 124 D N 0.471 120.860 120.400 -0.018 0.000 2.194 124 D HA -0.012 4.613 4.640 -0.026 0.000 0.204 124 D C 1.813 178.069 176.300 -0.073 0.000 0.964 124 D CA 0.953 54.976 54.000 0.038 0.000 0.846 124 D CB 0.041 40.948 40.800 0.179 0.000 0.962 124 D HN 0.104 nan 8.370 nan 0.000 0.490 125 A N 1.177 123.865 122.820 -0.219 0.000 1.877 125 A HA -0.147 4.157 4.320 -0.026 0.000 0.216 125 A C 2.340 179.658 177.584 -0.443 0.000 1.186 125 A CA 0.860 52.574 52.037 -0.539 0.000 0.620 125 A CB -0.749 17.878 19.000 -0.622 0.000 0.822 125 A HN 0.153 nan 8.150 nan 0.000 0.443 126 I N -0.372 119.952 120.570 -0.411 0.000 2.151 126 I HA -0.337 3.817 4.170 -0.026 0.000 0.243 126 I C 2.537 178.579 176.117 -0.125 0.000 1.080 126 I CA 1.872 63.032 61.300 -0.233 0.000 1.339 126 I CB -0.319 37.591 38.000 -0.150 0.000 1.039 126 I HN 0.315 nan 8.210 nan 0.000 0.409 127 K N 0.310 120.650 120.400 -0.100 0.000 2.032 127 K HA -0.178 4.127 4.320 -0.026 0.000 0.209 127 K C 1.952 178.534 176.600 -0.030 0.000 1.048 127 K CA 2.025 58.288 56.287 -0.040 0.000 0.927 127 K CB -0.312 32.181 32.500 -0.013 0.000 0.712 127 K HN 0.388 nan 8.250 nan 0.000 0.441 128 V N -1.198 118.670 119.914 -0.076 0.000 3.129 128 V HA -0.029 4.075 4.120 -0.026 0.000 0.259 128 V C 1.685 177.790 176.094 0.018 0.000 1.116 128 V CA 1.057 63.355 62.300 -0.003 0.000 1.127 128 V CB -0.539 31.276 31.823 -0.013 0.000 0.742 128 V HN 0.156 nan 8.190 nan 0.000 0.474 129 L N -0.506 120.688 121.223 -0.049 0.000 2.418 129 L HA 0.058 4.382 4.340 -0.026 0.000 0.218 129 L C 2.611 179.489 176.870 0.014 0.000 1.125 129 L CA 0.805 55.640 54.840 -0.008 0.000 0.835 129 L CB -0.380 41.645 42.059 -0.056 0.000 0.953 129 L HN 0.343 nan 8.230 nan 0.000 0.454 130 Q N -0.255 119.554 119.800 0.014 0.000 2.124 130 Q HA -0.251 4.073 4.340 -0.026 0.000 0.202 130 Q C 2.017 178.025 176.000 0.013 0.000 0.977 130 Q CA 1.874 57.684 55.803 0.010 0.000 0.850 130 Q CB -0.301 28.451 28.738 0.023 0.000 0.901 130 Q HN 0.505 nan 8.270 nan 0.000 0.429 131 Y N -0.907 119.336 120.300 -0.094 0.000 2.220 131 Y HA -0.164 4.365 4.550 -0.035 0.000 0.291 131 Y C 1.847 177.597 175.900 -0.251 0.000 1.129 131 Y CA 1.963 59.942 58.100 -0.200 0.000 1.161 131 Y CB 0.074 38.355 38.460 -0.299 0.000 0.997 131 Y HN 0.284 nan 8.280 nan 0.000 0.522 132 H N -1.220 117.815 119.070 -0.058 0.000 2.639 132 H HA 0.278 4.819 4.556 -0.026 0.000 0.267 132 H C 0.288 175.555 175.328 -0.102 0.000 0.958 132 H CA 0.481 56.445 56.048 -0.139 0.000 1.221 132 H CB 0.625 30.372 29.762 -0.025 0.000 1.446 132 H HN 0.055 nan 8.280 nan 0.000 0.512 133 K N 1.393 121.818 120.400 0.042 0.000 3.237 133 K HA 0.195 4.499 4.320 -0.026 0.000 0.197 133 K C -2.103 174.455 176.600 -0.071 0.000 1.133 133 K CA -1.429 54.849 56.287 -0.015 0.000 0.944 133 K CB 1.498 33.990 32.500 -0.014 0.000 0.952 133 K HN 0.187 nan 8.250 nan 0.000 0.515 134 P HA -0.119 nan 4.420 nan 0.000 0.220 134 P C 1.384 178.641 177.300 -0.072 0.000 1.148 134 P CA 0.789 63.853 63.100 -0.060 0.000 0.803 134 P CB 0.329 31.998 31.700 -0.052 0.000 0.782 135 V N 0.502 120.367 119.914 -0.083 0.000 2.548 135 V HA -0.195 3.909 4.120 -0.026 0.000 0.249 135 V C 2.805 178.651 176.094 -0.415 0.000 1.055 135 V CA 1.635 63.889 62.300 -0.077 0.000 1.065 135 V CB -1.298 30.549 31.823 0.040 0.000 0.681 135 V HN 0.140 nan 8.190 nan 0.000 0.462 136 Q N 0.102 119.526 119.800 -0.626 0.000 2.119 136 Q HA -0.120 4.204 4.340 -0.026 0.000 0.201 136 Q C 2.474 178.105 176.000 -0.615 0.000 0.972 136 Q CA 1.566 56.610 55.803 -1.265 0.000 0.847 136 Q CB -0.392 27.940 28.738 -0.676 0.000 0.903 136 Q HN 0.658 nan 8.270 nan 0.000 0.433 137 A N 1.463 124.159 122.820 -0.207 0.000 1.940 137 A HA -0.222 4.083 4.320 -0.026 0.000 0.219 137 A C 2.260 179.909 177.584 0.107 0.000 1.176 137 A CA 1.883 53.938 52.037 0.030 0.000 0.631 137 A CB -0.692 18.306 19.000 -0.003 0.000 0.814 137 A HN 0.460 nan 8.150 nan 0.000 0.446 138 S N -1.509 114.195 115.700 0.005 0.000 2.474 138 S HA -0.136 4.318 4.470 -0.026 0.000 0.235 138 S C 1.702 176.405 174.600 0.172 0.000 0.997 138 S CA 0.991 59.273 58.200 0.136 0.000 0.949 138 S CB -0.728 62.590 63.200 0.197 0.000 0.766 138 S HN 0.515 nan 8.310 nan 0.000 0.517 139 Y N 0.961 121.105 120.300 -0.261 0.000 2.315 139 Y HA 0.050 4.586 4.550 -0.023 0.000 0.288 139 Y C 1.522 177.192 175.900 -0.383 0.000 1.154 139 Y CA -0.162 57.526 58.100 -0.686 0.000 1.229 139 Y CB -1.139 36.778 38.460 -0.906 0.000 0.980 139 Y HN 0.386 nan 8.280 nan 0.000 0.540 140 F N -0.407 119.620 119.950 0.128 0.000 2.765 140 F HA 0.089 4.634 4.527 0.030 0.000 0.302 140 F C 2.095 177.974 175.800 0.131 0.000 1.111 140 F CA 0.097 58.182 58.000 0.142 0.000 1.359 140 F CB -0.230 38.835 39.000 0.108 0.000 1.097 140 F HN 0.053 nan 8.300 nan 0.000 0.577 141 E N 0.736 121.100 120.200 0.272 0.000 2.110 141 E HA -0.136 4.198 4.350 -0.026 0.000 0.193 141 E C 1.124 177.824 176.600 0.166 0.000 0.988 141 E CA 1.252 57.774 56.400 0.205 0.000 0.804 141 E CB 0.038 29.850 29.700 0.186 0.000 0.745 141 E HN 0.377 nan 8.360 nan 0.000 0.458 142 T N 0.000 114.655 114.554 0.168 0.000 3.816 142 T HA 0.000 4.334 4.350 -0.026 0.000 0.228 142 T CA 0.000 62.172 62.100 0.120 0.000 1.349 142 T CB 0.000 68.931 68.868 0.105 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658