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 1kva_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKKRGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCAELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 L N 4.895 126.121 121.223 0.004 0.000 2.371 2 L HA 0.378 4.694 4.340 -0.040 0.000 0.272 2 L C 1.228 178.104 176.870 0.010 0.000 1.124 2 L CA -0.374 54.471 54.840 0.008 0.000 0.816 2 L CB 0.829 42.897 42.059 0.015 0.000 1.129 2 L HN 0.720 nan 8.230 nan 0.000 0.448 3 K N 2.153 122.556 120.400 0.006 0.000 2.404 3 K HA 0.179 4.475 4.320 -0.040 0.000 0.194 3 K C -0.242 176.362 176.600 0.007 0.000 1.023 3 K CA 0.309 56.600 56.287 0.008 0.000 1.094 3 K CB 0.407 32.909 32.500 0.003 0.000 0.841 3 K HN 0.555 nan 8.250 nan 0.000 0.523 4 Q N 0.307 120.106 119.800 -0.001 0.000 2.397 4 Q HA 0.303 4.619 4.340 -0.040 0.000 0.275 4 Q C -0.829 175.159 176.000 -0.020 0.000 1.090 4 Q CA -0.730 55.059 55.803 -0.023 0.000 0.809 4 Q CB 2.936 31.642 28.738 -0.054 0.000 1.362 4 Q HN -0.199 nan 8.270 nan 0.000 0.431 5 V N 1.837 121.722 119.914 -0.048 0.000 2.583 5 V HA 0.159 4.255 4.120 -0.040 0.000 0.287 5 V C -0.047 175.967 176.094 -0.134 0.000 1.051 5 V CA -0.006 62.264 62.300 -0.050 0.000 1.010 5 V CB 1.138 32.893 31.823 -0.112 0.000 0.988 5 V HN 0.663 nan 8.190 nan 0.000 0.478 6 E N 4.544 124.686 120.200 -0.098 0.000 2.176 6 E HA 0.598 4.924 4.350 -0.040 0.000 0.267 6 E C -1.141 175.324 176.600 -0.225 0.000 0.893 6 E CA -0.422 55.849 56.400 -0.215 0.000 0.761 6 E CB 2.174 31.817 29.700 -0.094 0.000 1.133 6 E HN 0.529 nan 8.360 nan 0.000 0.409 7 I N 3.187 123.494 120.570 -0.437 0.000 2.509 7 I HA 0.438 4.584 4.170 -0.040 0.000 0.293 7 I C -1.002 174.798 176.117 -0.529 0.000 1.020 7 I CA -0.813 60.315 61.300 -0.286 0.000 1.088 7 I CB 1.158 39.014 38.000 -0.240 0.000 1.267 7 I HN 0.389 nan 8.210 nan 0.000 0.430 8 F N 2.675 122.636 119.950 0.018 0.000 2.529 8 F HA 0.626 5.127 4.527 -0.043 0.000 0.320 8 F C 0.207 176.065 175.800 0.097 0.000 1.118 8 F CA -0.620 57.413 58.000 0.056 0.000 0.915 8 F CB 2.373 41.408 39.000 0.059 0.000 1.161 8 F HN 0.359 nan 8.300 nan 0.000 0.445 9 T N -0.959 113.753 114.554 0.264 0.000 2.900 9 T HA 0.769 5.095 4.350 -0.040 0.000 0.303 9 T C -1.725 173.108 174.700 0.222 0.000 1.142 9 T CA -0.621 61.613 62.100 0.224 0.000 1.007 9 T CB 2.722 71.687 68.868 0.162 0.000 1.156 9 T HN 0.532 nan 8.240 nan 0.000 0.490 10 D N -1.071 119.456 120.400 0.212 0.000 2.653 10 D HA 0.676 5.292 4.640 -0.040 0.000 0.258 10 D C -0.703 175.711 176.300 0.191 0.000 1.252 10 D CA 0.009 54.120 54.000 0.185 0.000 0.777 10 D CB 1.879 42.777 40.800 0.164 0.000 1.339 10 D HN 1.077 nan 8.370 nan 0.000 0.422 11 G N -0.453 108.440 108.800 0.155 0.000 2.694 11 G HA2 0.667 4.603 3.960 -0.040 0.000 0.290 11 G HA3 0.667 4.603 3.960 -0.040 0.000 0.290 11 G C -1.428 173.534 174.900 0.103 0.000 1.386 11 G CA -0.337 44.855 45.100 0.152 0.000 0.872 11 G HN 0.827 nan 8.290 nan 0.000 0.475 12 S N -2.050 113.702 115.700 0.086 0.000 2.537 12 S HA 0.681 5.127 4.470 -0.040 0.000 0.270 12 S C -1.430 173.191 174.600 0.035 0.000 1.142 12 S CA -0.767 57.466 58.200 0.055 0.000 0.870 12 S CB 1.544 64.775 63.200 0.052 0.000 1.112 12 S HN 1.488 nan 8.310 nan 0.000 0.466 13 C N 3.104 122.413 119.300 0.016 0.000 2.783 13 C HA 0.599 5.035 4.460 -0.040 0.000 0.312 13 C C 0.594 175.580 174.990 -0.005 0.000 1.182 13 C CA -0.714 58.301 59.018 -0.005 0.000 1.432 13 C CB 0.633 28.353 27.740 -0.033 0.000 1.933 13 C HN 1.036 nan 8.230 nan 0.000 0.473 14 L N 4.059 125.277 121.223 -0.009 0.000 2.611 14 L HA 0.401 4.717 4.340 -0.040 0.000 0.229 14 L C 1.156 178.017 176.870 -0.014 0.000 1.137 14 L CA 0.700 55.536 54.840 -0.007 0.000 0.901 14 L CB -0.449 41.608 42.059 -0.003 0.000 1.098 14 L HN 0.904 nan 8.230 nan 0.000 0.456 15 G N -0.687 108.096 108.800 -0.027 0.000 2.554 15 G HA2 0.214 4.150 3.960 -0.040 0.000 0.306 15 G HA3 0.214 4.150 3.960 -0.040 0.000 0.306 15 G C -1.721 173.151 174.900 -0.047 0.000 1.320 15 G CA -0.371 44.711 45.100 -0.030 0.000 0.800 15 G HN -0.091 nan 8.290 nan 0.000 0.481 16 N N 1.037 119.711 118.700 -0.042 0.000 2.751 16 N HA 0.318 5.034 4.740 -0.040 0.000 0.234 16 N C -2.728 172.772 175.510 -0.017 0.000 1.403 16 N CA -0.861 52.163 53.050 -0.044 0.000 0.747 16 N CB 1.260 39.738 38.487 -0.015 0.000 1.326 16 N HN 0.547 nan 8.380 nan 0.000 0.532 17 P HA 0.767 nan 4.420 nan 0.000 0.286 17 P C -0.124 177.096 177.300 -0.133 0.000 1.261 17 P CA -0.296 62.684 63.100 -0.201 0.000 0.821 17 P CB 2.045 33.533 31.700 -0.354 0.000 1.013 18 G N 0.999 109.714 108.800 -0.142 0.000 2.600 18 G HA2 0.479 4.416 3.960 -0.040 0.000 0.293 18 G HA3 0.479 4.416 3.960 -0.040 0.000 0.293 18 G C -3.384 171.476 174.900 -0.066 0.000 1.408 18 G CA -1.150 43.904 45.100 -0.077 0.000 0.782 18 G HN 0.230 nan 8.290 nan 0.000 0.482 19 P HA 0.348 nan 4.420 nan 0.000 0.262 19 P C 0.348 177.654 177.300 0.009 0.000 1.182 19 P CA 0.711 63.811 63.100 -0.000 0.000 0.761 19 P CB 1.122 32.823 31.700 0.002 0.000 0.795 20 G N 1.414 110.242 108.800 0.047 0.000 2.798 20 G HA2 0.801 4.737 3.960 -0.040 0.000 0.286 20 G HA3 0.801 4.737 3.960 -0.040 0.000 0.286 20 G C -0.971 174.002 174.900 0.122 0.000 1.389 20 G CA -0.720 44.415 45.100 0.057 0.000 0.894 20 G HN 0.667 nan 8.290 nan 0.000 0.488 21 G N -1.892 106.981 108.800 0.121 0.000 2.550 21 G HA2 0.717 4.653 3.960 -0.040 0.000 0.293 21 G HA3 0.717 4.653 3.960 -0.040 0.000 0.293 21 G C -1.780 173.224 174.900 0.174 0.000 1.402 21 G CA -0.168 45.012 45.100 0.133 0.000 0.784 21 G HN 1.603 nan 8.290 nan 0.000 0.482 22 Y N -1.837 118.545 120.300 0.135 0.000 2.615 22 Y HA 0.860 5.406 4.550 -0.006 0.000 0.341 22 Y C -0.137 175.839 175.900 0.126 0.000 1.089 22 Y CA -1.469 56.700 58.100 0.114 0.000 1.049 22 Y CB 1.616 40.139 38.460 0.104 0.000 1.296 22 Y HN 1.156 nan 8.280 nan 0.000 0.470 23 G N 0.422 109.426 108.800 0.341 0.000 2.719 23 G HA2 0.789 4.725 3.960 -0.040 0.000 0.298 23 G HA3 0.789 4.725 3.960 -0.040 0.000 0.298 23 G C -2.032 173.085 174.900 0.362 0.000 1.433 23 G CA -0.547 44.709 45.100 0.261 0.000 1.034 23 G HN 1.295 nan 8.290 nan 0.000 0.517 24 A N 1.787 124.846 122.820 0.399 0.000 2.488 24 A HA 0.820 5.116 4.320 -0.040 0.000 0.298 24 A C -1.080 176.749 177.584 0.408 0.000 1.044 24 A CA -0.545 51.720 52.037 0.381 0.000 0.693 24 A CB 1.224 20.419 19.000 0.325 0.000 1.272 24 A HN 0.725 nan 8.150 nan 0.000 0.402 25 I N 1.940 122.719 120.570 0.348 0.000 2.433 25 I HA 0.534 4.680 4.170 -0.040 0.000 0.292 25 I C -0.974 175.349 176.117 0.343 0.000 1.001 25 I CA -0.820 60.657 61.300 0.295 0.000 1.119 25 I CB 1.951 40.075 38.000 0.206 0.000 1.289 25 I HN 0.561 nan 8.210 nan 0.000 0.438 26 L N 6.789 128.194 121.223 0.303 0.000 2.376 26 L HA 0.536 4.853 4.340 -0.040 0.000 0.275 26 L C -0.873 176.123 176.870 0.209 0.000 0.987 26 L CA -0.258 54.741 54.840 0.265 0.000 0.828 26 L CB 1.342 43.645 42.059 0.406 0.000 1.249 26 L HN 0.490 nan 8.230 nan 0.000 0.409 27 R N 4.872 125.483 120.500 0.185 0.000 2.239 27 R HA 0.450 4.766 4.340 -0.040 0.000 0.332 27 R C -1.818 174.608 176.300 0.210 0.000 0.988 27 R CA -0.586 55.611 56.100 0.163 0.000 0.859 27 R CB 1.244 31.630 30.300 0.143 0.000 1.148 27 R HN 0.633 nan 8.270 nan 0.000 0.482 28 Y N 2.806 123.123 120.300 0.027 0.000 2.513 28 Y HA 0.241 4.765 4.550 -0.044 0.000 0.340 28 Y C 0.246 176.153 175.900 0.012 0.000 1.055 28 Y CA -0.970 57.138 58.100 0.013 0.000 1.020 28 Y CB 0.872 39.347 38.460 0.024 0.000 1.301 28 Y HN 0.549 nan 8.280 nan 0.000 0.453 29 R N 2.736 123.037 120.500 -0.330 0.000 1.207 29 R HA -0.220 4.096 4.340 -0.040 0.000 0.017 29 R C 0.795 177.008 176.300 -0.144 0.000 0.961 29 R CA 2.080 57.966 56.100 -0.356 0.000 1.977 29 R CB -1.965 28.027 30.300 -0.512 0.000 0.138 29 R HN 1.542 nan 8.270 nan 0.000 0.729 30 G N 0.589 109.324 108.800 -0.108 0.000 4.657 30 G HA2 0.260 4.196 3.960 -0.040 0.000 0.213 30 G HA3 0.260 4.196 3.960 -0.040 0.000 0.213 30 G C -0.192 174.688 174.900 -0.034 0.000 0.912 30 G CA -0.230 44.838 45.100 -0.053 0.000 0.815 30 G HN 0.136 nan 8.290 nan 0.000 0.384 31 R N 0.251 120.735 120.500 -0.026 0.000 2.873 31 R HA 0.627 4.943 4.340 -0.040 0.000 0.264 31 R C -1.220 175.098 176.300 0.030 0.000 1.026 31 R CA -0.791 55.305 56.100 -0.006 0.000 1.002 31 R CB 2.242 32.535 30.300 -0.012 0.000 1.174 31 R HN 0.162 nan 8.270 nan 0.000 0.488 32 E N 2.083 122.292 120.200 0.014 0.000 2.145 32 E HA 0.197 4.523 4.350 -0.040 0.000 0.262 32 E C -1.131 175.460 176.600 -0.015 0.000 0.883 32 E CA -0.477 55.939 56.400 0.026 0.000 0.748 32 E CB 1.040 30.749 29.700 0.015 0.000 1.140 32 E HN 0.249 nan 8.360 nan 0.000 0.417 33 K N 2.657 123.046 120.400 -0.018 0.000 2.159 33 K HA 0.381 4.677 4.320 -0.040 0.000 0.266 33 K C -0.825 175.611 176.600 -0.274 0.000 0.975 33 K CA -0.628 55.536 56.287 -0.204 0.000 0.865 33 K CB 2.001 34.329 32.500 -0.287 0.000 1.087 33 K HN 0.381 nan 8.250 nan 0.000 0.446 34 T N 3.084 117.402 114.554 -0.393 0.000 2.792 34 T HA 0.513 4.839 4.350 -0.040 0.000 0.280 34 T C -0.787 173.692 174.700 -0.368 0.000 0.990 34 T CA -0.600 61.369 62.100 -0.219 0.000 0.960 34 T CB 0.253 69.070 68.868 -0.086 0.000 0.939 34 T HN 0.231 nan 8.240 nan 0.000 0.439 35 F N 1.237 121.261 119.950 0.123 0.000 2.508 35 F HA 0.769 5.273 4.527 -0.039 0.000 0.325 35 F C 0.597 176.467 175.800 0.116 0.000 1.090 35 F CA -0.886 57.214 58.000 0.168 0.000 0.945 35 F CB 2.196 41.365 39.000 0.281 0.000 1.156 35 F HN 0.501 nan 8.300 nan 0.000 0.463 36 S N 1.563 117.326 115.700 0.105 0.000 2.570 36 S HA 0.821 5.267 4.470 -0.040 0.000 0.286 36 S C -1.619 172.744 174.600 -0.394 0.000 1.143 36 S CA -0.291 57.718 58.200 -0.318 0.000 0.921 36 S CB 0.906 64.027 63.200 -0.132 0.000 1.108 36 S HN 1.181 nan 8.310 nan 0.000 0.456 37 A N 2.682 125.055 122.820 -0.745 0.000 2.572 37 A HA 0.944 5.240 4.320 -0.040 0.000 0.295 37 A C -0.121 177.308 177.584 -0.258 0.000 1.072 37 A CA -0.314 51.493 52.037 -0.382 0.000 0.691 37 A CB 1.499 20.385 19.000 -0.190 0.000 1.291 37 A HN 1.348 nan 8.150 nan 0.000 0.404 38 G N -0.192 108.492 108.800 -0.194 0.000 2.461 38 G HA2 0.606 4.542 3.960 -0.040 0.000 0.323 38 G HA3 0.606 4.542 3.960 -0.040 0.000 0.323 38 G C -1.624 173.183 174.900 -0.156 0.000 1.229 38 G CA -0.307 44.765 45.100 -0.048 0.000 0.941 38 G HN 0.462 nan 8.290 nan 0.000 0.477 39 Y N 0.799 121.097 120.300 -0.002 0.000 2.364 39 Y HA 0.317 4.850 4.550 -0.029 0.000 0.340 39 Y C 1.841 177.729 175.900 -0.020 0.000 0.975 39 Y CA -0.566 57.536 58.100 0.004 0.000 1.089 39 Y CB 2.240 40.712 38.460 0.019 0.000 1.192 39 Y HN 0.694 nan 8.280 nan 0.000 0.454 40 T N -0.576 114.038 114.554 0.099 0.000 2.759 40 T HA -0.161 4.165 4.350 -0.040 0.000 0.269 40 T C 0.745 175.460 174.700 0.026 0.000 1.042 40 T CA 1.166 63.292 62.100 0.044 0.000 1.140 40 T CB 0.038 68.922 68.868 0.026 0.000 0.864 40 T HN 0.551 nan 8.240 nan 0.000 0.455 41 R N 0.132 120.645 120.500 0.022 0.000 2.631 41 R HA 0.515 4.831 4.340 -0.040 0.000 0.289 41 R C -1.189 174.965 176.300 -0.243 0.000 1.303 41 R CA -0.197 55.850 56.100 -0.089 0.000 0.989 41 R CB 1.627 31.903 30.300 -0.040 0.000 1.208 41 R HN 0.255 nan 8.270 nan 0.000 0.461 42 T N 0.599 114.945 114.554 -0.347 0.000 2.637 42 T HA 0.517 4.843 4.350 -0.040 0.000 0.303 42 T C -1.306 173.147 174.700 -0.411 0.000 1.288 42 T CA -0.164 61.664 62.100 -0.453 0.000 1.040 42 T CB 1.517 70.256 68.868 -0.216 0.000 1.644 42 T HN 0.568 nan 8.240 nan 0.000 0.480 43 T N -0.452 113.935 114.554 -0.278 0.000 2.916 43 T HA 0.420 4.746 4.350 -0.040 0.000 0.292 43 T C 0.886 175.514 174.700 -0.121 0.000 1.055 43 T CA -0.466 61.530 62.100 -0.174 0.000 1.009 43 T CB 1.556 70.356 68.868 -0.113 0.000 1.118 43 T HN 0.627 nan 8.240 nan 0.000 0.497 44 N N 1.604 120.251 118.700 -0.089 0.000 2.104 44 N HA -0.178 4.538 4.740 -0.040 0.000 0.190 44 N C 1.529 176.989 175.510 -0.084 0.000 1.024 44 N CA 2.203 55.219 53.050 -0.056 0.000 0.853 44 N CB -0.426 38.043 38.487 -0.031 0.000 1.008 44 N HN 0.713 nan 8.380 nan 0.000 0.424 45 N N -0.639 117.952 118.700 -0.182 0.000 2.166 45 N HA -0.082 4.634 4.740 -0.040 0.000 0.186 45 N C 1.635 177.019 175.510 -0.211 0.000 1.019 45 N CA 0.705 53.540 53.050 -0.358 0.000 0.856 45 N CB -0.038 37.944 38.487 -0.842 0.000 0.993 45 N HN 0.283 nan 8.380 nan 0.000 0.426 46 R N 0.156 120.555 120.500 -0.167 0.000 2.090 46 R HA 0.075 4.391 4.340 -0.040 0.000 0.228 46 R C 2.020 178.234 176.300 -0.143 0.000 1.110 46 R CA 0.875 56.891 56.100 -0.141 0.000 0.973 46 R CB -0.012 30.210 30.300 -0.129 0.000 0.869 46 R HN 0.243 nan 8.270 nan 0.000 0.440 47 M N 0.363 119.904 119.600 -0.099 0.000 2.200 47 M HA -0.091 4.365 4.480 -0.040 0.000 0.265 47 M C 1.749 178.059 176.300 0.016 0.000 1.066 47 M CA 1.599 56.885 55.300 -0.023 0.000 1.127 47 M CB -0.609 32.018 32.600 0.046 0.000 1.379 47 M HN 0.115 nan 8.290 nan 0.000 0.420 48 E N 0.476 120.695 120.200 0.032 0.000 2.077 48 E HA -0.135 4.191 4.350 -0.040 0.000 0.193 48 E C 2.206 178.827 176.600 0.035 0.000 0.989 48 E CA 1.001 57.450 56.400 0.081 0.000 0.800 48 E CB -0.093 29.693 29.700 0.142 0.000 0.746 48 E HN 0.404 nan 8.360 nan 0.000 0.452 49 L N -0.015 121.193 121.223 -0.025 0.000 2.027 49 L HA -0.162 4.154 4.340 -0.040 0.000 0.206 49 L C 2.567 179.335 176.870 -0.170 0.000 1.074 49 L CA 0.886 55.644 54.840 -0.136 0.000 0.745 49 L CB -0.249 41.647 42.059 -0.271 0.000 0.898 49 L HN 0.275 nan 8.230 nan 0.000 0.433 50 M N 0.087 119.560 119.600 -0.211 0.000 2.202 50 M HA -0.173 4.283 4.480 -0.040 0.000 0.262 50 M C 2.180 178.173 176.300 -0.510 0.000 1.063 50 M CA 2.011 57.108 55.300 -0.338 0.000 1.097 50 M CB -0.388 32.000 32.600 -0.354 0.000 1.382 50 M HN 0.195 nan 8.290 nan 0.000 0.413 51 A N -0.444 122.160 122.820 -0.360 0.000 1.902 51 A HA 0.066 4.362 4.320 -0.040 0.000 0.217 51 A C 2.344 179.810 177.584 -0.196 0.000 1.181 51 A CA 1.915 53.767 52.037 -0.308 0.000 0.623 51 A CB -1.321 17.709 19.000 0.051 0.000 0.818 51 A HN 0.630 nan 8.150 nan 0.000 0.443 52 A N -0.077 122.686 122.820 -0.096 0.000 1.897 52 A HA 0.003 4.299 4.320 -0.040 0.000 0.215 52 A C 2.102 179.623 177.584 -0.106 0.000 1.181 52 A CA 1.261 53.277 52.037 -0.034 0.000 0.620 52 A CB -0.574 18.498 19.000 0.121 0.000 0.821 52 A HN 0.471 nan 8.150 nan 0.000 0.443 53 I N -0.219 120.272 120.570 -0.133 0.000 2.091 53 I HA -0.298 3.848 4.170 -0.040 0.000 0.239 53 I C 2.405 178.394 176.117 -0.214 0.000 1.061 53 I CA 1.741 62.957 61.300 -0.140 0.000 1.317 53 I CB -0.565 37.343 38.000 -0.153 0.000 1.031 53 I HN 0.171 nan 8.210 nan 0.000 0.401 54 V N 1.083 120.801 119.914 -0.326 0.000 2.282 54 V HA -0.358 3.738 4.120 -0.040 0.000 0.249 54 V C 2.684 178.415 176.094 -0.605 0.000 1.057 54 V CA 2.192 64.234 62.300 -0.430 0.000 1.032 54 V CB -1.171 30.362 31.823 -0.483 0.000 0.645 54 V HN 0.555 nan 8.190 nan 0.000 0.447 55 A N -0.408 122.089 122.820 -0.539 0.000 1.877 55 A HA -0.145 4.151 4.320 -0.040 0.000 0.216 55 A C 2.225 179.594 177.584 -0.359 0.000 1.186 55 A CA 1.856 53.586 52.037 -0.513 0.000 0.620 55 A CB -0.544 18.315 19.000 -0.235 0.000 0.822 55 A HN 0.499 nan 8.150 nan 0.000 0.443 56 L N -0.738 120.327 121.223 -0.264 0.000 2.046 56 L HA -0.181 4.135 4.340 -0.040 0.000 0.208 56 L C 2.395 179.184 176.870 -0.134 0.000 1.077 56 L CA 1.525 56.244 54.840 -0.203 0.000 0.747 56 L CB -0.567 41.429 42.059 -0.104 0.000 0.896 56 L HN 0.458 nan 8.230 nan 0.000 0.432 57 E N -0.006 120.112 120.200 -0.136 0.000 2.472 57 E HA -0.121 4.205 4.350 -0.040 0.000 0.200 57 E C 1.939 178.488 176.600 -0.084 0.000 1.046 57 E CA 0.635 56.986 56.400 -0.081 0.000 0.871 57 E CB -0.005 29.648 29.700 -0.078 0.000 0.806 57 E HN 0.466 nan 8.360 nan 0.000 0.533 58 A N 0.583 123.314 122.820 -0.149 0.000 2.208 58 A HA 0.067 4.363 4.320 -0.040 0.000 0.209 58 A C 0.863 178.404 177.584 -0.072 0.000 1.161 58 A CA 0.085 52.089 52.037 -0.055 0.000 0.782 58 A CB 0.039 19.044 19.000 0.009 0.000 0.816 58 A HN 0.083 nan 8.150 nan 0.000 0.477 59 L N 0.774 121.898 121.223 -0.165 0.000 2.260 59 L HA 0.188 4.504 4.340 -0.040 0.000 0.289 59 L C 1.180 178.051 176.870 0.001 0.000 1.057 59 L CA -0.528 54.172 54.840 -0.233 0.000 0.811 59 L CB 1.396 43.233 42.059 -0.370 0.000 1.184 59 L HN 0.396 nan 8.230 nan 0.000 0.429 60 K N 2.376 122.815 120.400 0.065 0.000 2.243 60 K HA 0.044 4.340 4.320 -0.040 0.000 0.201 60 K C 0.215 176.833 176.600 0.030 0.000 1.051 60 K CA 0.411 56.741 56.287 0.072 0.000 0.970 60 K CB 0.201 32.769 32.500 0.113 0.000 0.755 60 K HN 0.643 nan 8.250 nan 0.000 0.465 61 E N 1.024 121.271 120.200 0.079 0.000 2.299 61 E HA 0.213 4.539 4.350 -0.040 0.000 0.260 61 E C -0.875 175.764 176.600 0.066 0.000 0.944 61 E CA -0.994 55.415 56.400 0.014 0.000 0.815 61 E CB 0.730 30.498 29.700 0.114 0.000 1.252 61 E HN 0.021 nan 8.360 nan 0.000 0.418 62 H N -0.113 119.013 119.070 0.094 0.000 2.929 62 H HA 0.182 4.714 4.556 -0.039 0.000 0.317 62 H C -0.291 175.159 175.328 0.203 0.000 1.031 62 H CA -0.151 55.952 56.048 0.092 0.000 1.466 62 H CB 0.362 30.130 29.762 0.011 0.000 1.482 62 H HN 0.420 nan 8.280 nan 0.000 0.561 63 C N 2.416 122.023 119.300 0.512 0.000 3.044 63 C HA 0.308 4.744 4.460 -0.040 0.000 0.315 63 C C 0.283 175.338 174.990 0.109 0.000 1.320 63 C CA -0.879 58.264 59.018 0.208 0.000 1.582 63 C CB 1.916 29.648 27.740 -0.013 0.000 2.039 63 C HN 0.738 nan 8.230 nan 0.000 0.466 64 E N 0.831 121.041 120.200 0.016 0.000 2.092 64 E HA 0.583 4.909 4.350 -0.040 0.000 0.271 64 E C -1.070 175.463 176.600 -0.111 0.000 0.919 64 E CA -0.073 56.306 56.400 -0.036 0.000 0.760 64 E CB 1.280 30.965 29.700 -0.025 0.000 1.106 64 E HN 0.399 nan 8.360 nan 0.000 0.408 65 V N 3.937 123.743 119.914 -0.180 0.000 2.815 65 V HA 0.514 4.610 4.120 -0.040 0.000 0.314 65 V C -0.383 175.518 176.094 -0.322 0.000 1.064 65 V CA -0.976 61.157 62.300 -0.278 0.000 0.952 65 V CB 2.060 33.655 31.823 -0.380 0.000 1.020 65 V HN 0.608 nan 8.190 nan 0.000 0.439 66 I N 3.451 123.808 120.570 -0.355 0.000 2.468 66 I HA 0.543 4.689 4.170 -0.040 0.000 0.285 66 I C -1.334 174.482 176.117 -0.502 0.000 1.039 66 I CA -0.479 60.584 61.300 -0.395 0.000 1.074 66 I CB 1.211 39.032 38.000 -0.297 0.000 1.228 66 I HN 0.592 nan 8.210 nan 0.000 0.436 67 L N 6.916 127.787 121.223 -0.588 0.000 2.287 67 L HA 0.521 4.837 4.340 -0.040 0.000 0.287 67 L C -0.324 176.320 176.870 -0.376 0.000 1.022 67 L CA -0.133 54.384 54.840 -0.539 0.000 0.814 67 L CB 1.601 43.221 42.059 -0.732 0.000 1.217 67 L HN 0.633 nan 8.230 nan 0.000 0.420 68 S N 3.246 118.730 115.700 -0.360 0.000 2.449 68 S HA 0.711 5.157 4.470 -0.040 0.000 0.310 68 S C -0.574 174.086 174.600 0.100 0.000 1.096 68 S CA -0.260 57.869 58.200 -0.119 0.000 1.095 68 S CB 1.207 64.328 63.200 -0.132 0.000 1.007 68 S HN 0.745 nan 8.310 nan 0.000 0.474 69 T N 1.864 116.547 114.554 0.214 0.000 2.840 69 T HA 0.340 4.666 4.350 -0.040 0.000 0.317 69 T C -0.920 173.973 174.700 0.322 0.000 1.401 69 T CA -0.544 61.728 62.100 0.287 0.000 1.028 69 T CB 1.437 70.505 68.868 0.333 0.000 1.317 69 T HN 0.706 nan 8.240 nan 0.000 0.495 70 D N 1.253 121.804 120.400 0.252 0.000 2.363 70 D HA 0.145 4.761 4.640 -0.040 0.000 0.214 70 D C 0.580 176.986 176.300 0.177 0.000 1.093 70 D CA -0.175 53.949 54.000 0.207 0.000 0.837 70 D CB 0.155 41.046 40.800 0.150 0.000 0.948 70 D HN 0.292 nan 8.370 nan 0.000 0.507 71 S N 0.635 116.458 115.700 0.204 0.000 2.498 71 S HA -0.045 4.401 4.470 -0.040 0.000 0.281 71 S C 1.050 175.692 174.600 0.069 0.000 1.265 71 S CA -0.334 57.962 58.200 0.161 0.000 1.071 71 S CB 0.985 64.306 63.200 0.201 0.000 0.894 71 S HN 0.319 nan 8.310 nan 0.000 0.491 72 Q N 4.365 124.197 119.800 0.054 0.000 2.172 72 Q HA -0.149 4.167 4.340 -0.040 0.000 0.200 72 Q C 1.164 177.133 176.000 -0.052 0.000 0.964 72 Q CA 1.287 57.058 55.803 -0.053 0.000 0.855 72 Q CB -0.211 28.519 28.738 -0.015 0.000 0.918 72 Q HN 0.989 nan 8.270 nan 0.000 0.444 73 Y N 0.617 120.911 120.300 -0.009 0.000 2.145 73 Y HA -0.217 4.308 4.550 -0.041 0.000 0.286 73 Y C 2.091 178.065 175.900 0.123 0.000 1.145 73 Y CA 1.582 59.746 58.100 0.106 0.000 1.148 73 Y CB -0.363 38.207 38.460 0.184 0.000 0.981 73 Y HN -0.073 nan 8.280 nan 0.000 0.507 74 V N 0.901 120.851 119.914 0.060 0.000 2.307 74 V HA -0.286 3.810 4.120 -0.040 0.000 0.245 74 V C 2.552 178.481 176.094 -0.274 0.000 1.045 74 V CA 2.214 64.518 62.300 0.007 0.000 1.024 74 V CB -0.750 31.154 31.823 0.135 0.000 0.651 74 V HN 0.334 nan 8.190 nan 0.000 0.449 75 R N -0.258 119.912 120.500 -0.551 0.000 2.091 75 R HA -0.229 4.087 4.340 -0.040 0.000 0.238 75 R C 2.373 178.094 176.300 -0.964 0.000 1.136 75 R CA 2.024 57.370 56.100 -1.256 0.000 0.959 75 R CB -0.219 29.212 30.300 -1.448 0.000 0.856 75 R HN 0.575 nan 8.270 nan 0.000 0.437 76 Q N -1.055 118.238 119.800 -0.846 0.000 2.119 76 Q HA -0.084 4.232 4.340 -0.040 0.000 0.201 76 Q C 1.985 177.091 176.000 -1.490 0.000 0.972 76 Q CA 1.410 56.492 55.803 -1.201 0.000 0.847 76 Q CB -0.083 27.831 28.738 -1.372 0.000 0.903 76 Q HN 0.554 nan 8.270 nan 0.000 0.433 77 G N 1.165 109.345 108.800 -1.034 0.000 2.434 77 G HA2 -0.220 3.716 3.960 -0.040 0.000 0.214 77 G HA3 -0.220 3.716 3.960 -0.040 0.000 0.214 77 G C 1.385 175.934 174.900 -0.586 0.000 1.202 77 G CA 0.503 45.163 45.100 -0.732 0.000 0.788 77 G HN 0.173 nan 8.290 nan 0.000 0.539 78 I N 2.091 122.423 120.570 -0.398 0.000 2.151 78 I HA -0.191 3.955 4.170 -0.040 0.000 0.243 78 I C 3.109 179.016 176.117 -0.351 0.000 1.080 78 I CA 2.233 63.327 61.300 -0.343 0.000 1.339 78 I CB -1.532 36.144 38.000 -0.540 0.000 1.039 78 I HN 0.415 nan 8.210 nan 0.000 0.409 79 T N -1.962 112.313 114.554 -0.464 0.000 3.054 79 T HA -0.025 4.301 4.350 -0.040 0.000 0.259 79 T C 1.495 175.945 174.700 -0.417 0.000 1.092 79 T CA 0.629 62.496 62.100 -0.389 0.000 1.121 79 T CB 0.093 68.721 68.868 -0.399 0.000 0.912 79 T HN 0.505 nan 8.240 nan 0.000 0.489 80 Q N -1.753 117.697 119.800 -0.583 0.000 2.313 80 Q HA 0.244 4.560 4.340 -0.040 0.000 0.263 80 Q C 1.306 177.060 176.000 -0.409 0.000 0.820 80 Q CA -0.348 55.158 55.803 -0.495 0.000 0.974 80 Q CB 0.409 28.799 28.738 -0.579 0.000 1.156 80 Q HN 0.443 nan 8.270 nan 0.000 0.517 81 W N 0.869 121.733 121.300 -0.727 0.000 2.846 81 W HA 0.295 4.930 4.660 -0.042 0.000 0.273 81 W C 1.906 177.691 176.519 -1.223 0.000 1.081 81 W CA -0.449 56.156 57.345 -1.234 0.000 1.692 81 W CB -0.917 27.359 29.460 -1.974 0.000 1.106 81 W HN -0.020 nan 8.180 nan 0.000 0.577 82 I N 0.575 120.754 120.570 -0.652 0.000 2.145 82 I HA -0.429 3.717 4.170 -0.040 0.000 0.244 82 I C 2.621 178.576 176.117 -0.270 0.000 1.075 82 I CA 2.338 63.448 61.300 -0.317 0.000 1.332 82 I CB -0.387 37.514 38.000 -0.166 0.000 1.033 82 I HN 0.036 nan 8.210 nan 0.000 0.410 83 H N 1.024 119.928 119.070 -0.277 0.000 2.352 83 H HA -0.164 4.368 4.556 -0.040 0.000 0.299 83 H C 2.011 177.206 175.328 -0.221 0.000 1.097 83 H CA 2.258 58.183 56.048 -0.205 0.000 1.311 83 H CB 0.004 29.669 29.762 -0.162 0.000 1.377 83 H HN 0.367 nan 8.280 nan 0.000 0.504 84 N N -0.742 117.859 118.700 -0.165 0.000 2.354 84 N HA -0.146 4.570 4.740 -0.040 0.000 0.179 84 N C 1.278 176.676 175.510 -0.187 0.000 1.021 84 N CA 0.605 53.554 53.050 -0.169 0.000 0.887 84 N CB -0.072 38.334 38.487 -0.135 0.000 0.974 84 N HN 0.464 nan 8.380 nan 0.000 0.437 85 W N 2.342 123.403 121.300 -0.397 0.000 2.388 85 W HA 0.040 4.676 4.660 -0.041 0.000 0.294 85 W C 2.068 178.099 176.519 -0.814 0.000 1.212 85 W CA 0.502 57.516 57.345 -0.552 0.000 1.271 85 W CB -0.371 28.678 29.460 -0.685 0.000 1.126 85 W HN 0.076 nan 8.180 nan 0.000 0.535 86 K N 0.093 120.107 120.400 -0.644 0.000 2.057 86 K HA -0.130 4.166 4.320 -0.040 0.000 0.206 86 K C 1.937 178.333 176.600 -0.340 0.000 1.050 86 K CA 0.986 56.882 56.287 -0.653 0.000 0.935 86 K CB -0.238 31.980 32.500 -0.468 0.000 0.715 86 K HN -0.119 nan 8.250 nan 0.000 0.439 87 K N 0.725 120.953 120.400 -0.287 0.000 2.209 87 K HA -0.083 4.213 4.320 -0.040 0.000 0.204 87 K C 1.673 178.209 176.600 -0.106 0.000 1.048 87 K CA 0.988 57.170 56.287 -0.174 0.000 0.940 87 K CB 0.057 32.468 32.500 -0.149 0.000 0.729 87 K HN 0.173 nan 8.250 nan 0.000 0.451 88 R N -0.251 120.185 120.500 -0.107 0.000 2.359 88 R HA 0.071 4.388 4.340 -0.040 0.000 0.231 88 R C 0.663 176.954 176.300 -0.016 0.000 0.913 88 R CA 0.520 56.595 56.100 -0.043 0.000 1.075 88 R CB 0.441 30.738 30.300 -0.006 0.000 1.087 88 R HN 0.283 nan 8.270 nan 0.000 0.515 89 G N 1.340 110.123 108.800 -0.028 0.000 2.198 89 G HA2 -0.262 3.674 3.960 -0.040 0.000 0.260 89 G HA3 -0.262 3.674 3.960 -0.040 0.000 0.260 89 G C -0.397 174.658 174.900 0.259 0.000 1.025 89 G CA 0.181 45.352 45.100 0.118 0.000 0.769 89 G HN 0.513 nan 8.290 nan 0.000 0.507 90 W N -1.794 119.479 121.300 -0.044 0.000 5.158 90 W HA -0.171 4.465 4.660 -0.040 0.000 0.393 90 W C 0.735 177.121 176.519 -0.221 0.000 1.508 90 W CA 1.055 58.300 57.345 -0.167 0.000 0.901 90 W CB -1.727 27.628 29.460 -0.175 0.000 2.676 90 W HN 0.542 nan 8.180 nan 0.000 1.392 91 K N -0.294 120.116 120.400 0.018 0.000 2.328 91 K HA 0.626 4.922 4.320 -0.040 0.000 0.246 91 K C 0.805 177.411 176.600 0.010 0.000 0.955 91 K CA -0.457 55.826 56.287 -0.007 0.000 0.817 91 K CB 1.864 34.373 32.500 0.015 0.000 1.208 91 K HN -0.058 nan 8.250 nan 0.000 0.432 92 T N -1.880 112.670 114.554 -0.007 0.000 2.788 92 T HA 0.255 4.581 4.350 -0.040 0.000 0.280 92 T C 1.381 176.092 174.700 0.019 0.000 0.984 92 T CA -0.232 61.883 62.100 0.024 0.000 0.972 92 T CB 1.180 70.044 68.868 -0.006 0.000 1.039 92 T HN 0.575 nan 8.240 nan 0.000 0.530 93 A N 0.925 123.754 122.820 0.015 0.000 1.978 93 A HA -0.090 4.206 4.320 -0.040 0.000 0.220 93 A C 1.643 179.228 177.584 0.001 0.000 1.170 93 A CA 1.848 53.888 52.037 0.005 0.000 0.636 93 A CB -1.157 17.843 19.000 -0.001 0.000 0.810 93 A HN 0.975 nan 8.150 nan 0.000 0.448 94 D N -2.047 118.351 120.400 -0.002 0.000 2.336 94 D HA 0.131 4.747 4.640 -0.040 0.000 0.228 94 D C 0.089 176.386 176.300 -0.006 0.000 1.120 94 D CA -0.088 53.909 54.000 -0.005 0.000 0.839 94 D CB 0.048 40.844 40.800 -0.007 0.000 0.932 94 D HN 0.086 nan 8.370 nan 0.000 0.509 95 K N -0.188 120.210 120.400 -0.004 0.000 3.117 95 K HA -0.178 4.118 4.320 -0.040 0.000 0.269 95 K C -0.475 176.118 176.600 -0.011 0.000 1.098 95 K CA 0.570 56.854 56.287 -0.004 0.000 0.785 95 K CB -1.921 30.577 32.500 -0.003 0.000 1.242 95 K HN 0.478 nan 8.250 nan 0.000 0.491 96 K N -0.027 120.361 120.400 -0.018 0.000 2.295 96 K HA 0.465 4.761 4.320 -0.040 0.000 0.239 96 K C -2.524 174.051 176.600 -0.043 0.000 0.991 96 K CA -2.269 54.001 56.287 -0.029 0.000 0.845 96 K CB 1.542 34.023 32.500 -0.031 0.000 1.197 96 K HN -0.259 nan 8.250 nan 0.000 0.441 97 P HA -0.059 nan 4.420 nan 0.000 0.268 97 P C -0.345 176.884 177.300 -0.119 0.000 1.205 97 P CA -0.419 62.637 63.100 -0.074 0.000 0.771 97 P CB 0.447 32.103 31.700 -0.072 0.000 0.858 98 V N 1.171 120.957 119.914 -0.214 0.000 2.963 98 V HA 0.144 4.240 4.120 -0.040 0.000 0.306 98 V C 0.460 176.443 176.094 -0.184 0.000 1.077 98 V CA -0.508 61.595 62.300 -0.329 0.000 1.124 98 V CB 0.084 31.355 31.823 -0.920 0.000 0.987 98 V HN 0.390 nan 8.190 nan 0.000 0.487 99 K N 3.782 124.125 120.400 -0.095 0.000 2.451 99 K HA 0.074 4.370 4.320 -0.040 0.000 0.280 99 K C 0.511 177.189 176.600 0.130 0.000 1.020 99 K CA 0.673 56.970 56.287 0.017 0.000 1.008 99 K CB -0.140 32.412 32.500 0.086 0.000 0.917 99 K HN 1.019 nan 8.250 nan 0.000 0.478 100 N N 1.515 120.278 118.700 0.104 0.000 2.776 100 N HA -0.208 4.508 4.740 -0.040 0.000 0.250 100 N C 0.708 176.308 175.510 0.150 0.000 1.112 100 N CA 0.838 53.963 53.050 0.125 0.000 0.733 100 N CB -1.667 36.923 38.487 0.172 0.000 1.097 100 N HN 0.435 nan 8.380 nan 0.000 0.558 101 V N 1.282 121.225 119.914 0.049 0.000 2.380 101 V HA -0.324 3.772 4.120 -0.040 0.000 0.251 101 V C 2.270 178.303 176.094 -0.101 0.000 1.063 101 V CA 2.925 65.202 62.300 -0.038 0.000 1.055 101 V CB -0.148 31.585 31.823 -0.149 0.000 0.657 101 V HN 0.525 nan 8.190 nan 0.000 0.455 102 D N -0.247 120.101 120.400 -0.088 0.000 2.116 102 D HA -0.257 4.359 4.640 -0.040 0.000 0.193 102 D C 2.044 178.290 176.300 -0.090 0.000 0.998 102 D CA 2.260 56.198 54.000 -0.103 0.000 0.836 102 D CB -0.745 40.010 40.800 -0.076 0.000 0.951 102 D HN 0.509 nan 8.370 nan 0.000 0.449 103 L N -1.529 119.650 121.223 -0.073 0.000 2.095 103 L HA 0.010 4.326 4.340 -0.040 0.000 0.204 103 L C 2.787 179.626 176.870 -0.052 0.000 1.080 103 L CA 0.780 55.553 54.840 -0.110 0.000 0.759 103 L CB -0.609 41.337 42.059 -0.189 0.000 0.914 103 L HN 0.078 nan 8.230 nan 0.000 0.439 104 W N 0.783 122.103 121.300 0.033 0.000 2.358 104 W HA -0.196 4.444 4.660 -0.034 0.000 0.303 104 W C 2.833 179.367 176.519 0.024 0.000 1.208 104 W CA 0.669 58.104 57.345 0.150 0.000 1.274 104 W CB -0.108 29.516 29.460 0.274 0.000 1.138 104 W HN 0.174 nan 8.180 nan 0.000 0.515 105 Q N -0.104 119.641 119.800 -0.091 0.000 2.050 105 Q HA -0.230 4.086 4.340 -0.040 0.000 0.202 105 Q C 2.222 178.185 176.000 -0.061 0.000 0.980 105 Q CA 1.476 57.074 55.803 -0.342 0.000 0.840 105 Q CB -0.433 27.956 28.738 -0.582 0.000 0.898 105 Q HN 0.303 nan 8.270 nan 0.000 0.424 106 R N 0.392 120.868 120.500 -0.039 0.000 2.081 106 R HA -0.176 4.140 4.340 -0.040 0.000 0.235 106 R C 2.269 178.602 176.300 0.055 0.000 1.131 106 R CA 1.016 57.111 56.100 -0.008 0.000 0.960 106 R CB -0.231 30.046 30.300 -0.037 0.000 0.856 106 R HN 0.175 nan 8.270 nan 0.000 0.436 107 L N 1.201 122.489 121.223 0.109 0.000 1.994 107 L HA -0.185 4.131 4.340 -0.040 0.000 0.208 107 L C 1.747 178.770 176.870 0.255 0.000 1.071 107 L CA 2.399 57.347 54.840 0.180 0.000 0.745 107 L CB -0.851 41.350 42.059 0.235 0.000 0.892 107 L HN 0.218 nan 8.230 nan 0.000 0.431 108 D N -0.516 120.087 120.400 0.339 0.000 2.154 108 D HA -0.300 4.316 4.640 -0.040 0.000 0.190 108 D C 2.077 178.515 176.300 0.230 0.000 1.003 108 D CA 1.961 56.174 54.000 0.354 0.000 0.849 108 D CB -0.201 40.895 40.800 0.492 0.000 0.942 108 D HN 0.476 nan 8.370 nan 0.000 0.446 109 A N -0.039 122.877 122.820 0.159 0.000 1.978 109 A HA 0.017 4.313 4.320 -0.040 0.000 0.220 109 A C 2.321 179.959 177.584 0.090 0.000 1.170 109 A CA 2.381 54.478 52.037 0.101 0.000 0.636 109 A CB -0.901 18.131 19.000 0.053 0.000 0.810 109 A HN 0.387 nan 8.150 nan 0.000 0.448 110 A N -0.469 122.417 122.820 0.111 0.000 1.935 110 A HA 0.167 4.463 4.320 -0.040 0.000 0.214 110 A C 2.114 179.801 177.584 0.173 0.000 1.178 110 A CA 1.034 53.142 52.037 0.119 0.000 0.640 110 A CB -0.449 18.615 19.000 0.105 0.000 0.825 110 A HN 0.437 nan 8.150 nan 0.000 0.447 111 L N -0.425 120.918 121.223 0.200 0.000 1.994 111 L HA -0.135 4.181 4.340 -0.040 0.000 0.208 111 L C 2.630 179.594 176.870 0.156 0.000 1.071 111 L CA 1.284 56.259 54.840 0.226 0.000 0.745 111 L CB -0.962 41.279 42.059 0.303 0.000 0.892 111 L HN 0.479 nan 8.230 nan 0.000 0.431 112 G N -1.186 107.688 108.800 0.123 0.000 2.653 112 G HA2 -0.161 3.775 3.960 -0.040 0.000 0.212 112 G HA3 -0.161 3.775 3.960 -0.040 0.000 0.212 112 G C 1.397 176.297 174.900 -0.001 0.000 1.138 112 G CA 0.137 45.279 45.100 0.071 0.000 0.782 112 G HN 0.315 nan 8.290 nan 0.000 0.535 113 Q N -0.514 119.237 119.800 -0.081 0.000 2.281 113 Q HA 0.160 4.476 4.340 -0.040 0.000 0.215 113 Q C -0.074 175.668 176.000 -0.430 0.000 0.867 113 Q CA 0.347 56.011 55.803 -0.233 0.000 0.940 113 Q CB 0.672 29.163 28.738 -0.411 0.000 1.111 113 Q HN 0.710 nan 8.270 nan 0.000 0.513 114 H N -1.300 117.810 119.070 0.067 0.000 2.941 114 H HA 0.364 4.897 4.556 -0.039 0.000 0.344 114 H C -0.868 174.449 175.328 -0.020 0.000 1.235 114 H CA -0.686 55.374 56.048 0.020 0.000 1.149 114 H CB 1.352 31.093 29.762 -0.036 0.000 1.885 114 H HN -0.210 nan 8.280 nan 0.000 0.558 115 Q N 1.526 121.392 119.800 0.110 0.000 2.398 115 Q HA 0.412 4.728 4.340 -0.040 0.000 0.251 115 Q C -1.137 174.837 176.000 -0.044 0.000 0.999 115 Q CA -0.350 55.466 55.803 0.022 0.000 0.874 115 Q CB 0.621 29.360 28.738 0.002 0.000 1.215 115 Q HN 0.378 nan 8.270 nan 0.000 0.470 116 I N 2.696 123.219 120.570 -0.078 0.000 2.562 116 I HA 0.427 4.573 4.170 -0.040 0.000 0.301 116 I C -0.226 175.732 176.117 -0.265 0.000 1.003 116 I CA -0.765 60.374 61.300 -0.267 0.000 1.127 116 I CB 1.691 39.437 38.000 -0.424 0.000 1.304 116 I HN 0.227 nan 8.210 nan 0.000 0.446 117 K N 5.612 125.783 120.400 -0.382 0.000 2.463 117 K HA 0.336 4.632 4.320 -0.040 0.000 0.255 117 K C -2.042 174.265 176.600 -0.488 0.000 0.942 117 K CA -0.487 55.628 56.287 -0.287 0.000 0.814 117 K CB 1.290 33.669 32.500 -0.201 0.000 1.122 117 K HN 0.483 nan 8.250 nan 0.000 0.425 118 W N 2.727 123.790 121.300 -0.395 0.000 2.417 118 W HA 0.283 4.918 4.660 -0.042 0.000 0.317 118 W C 0.348 176.351 176.519 -0.861 0.000 1.121 118 W CA -0.523 56.368 57.345 -0.757 0.000 1.208 118 W CB 1.052 29.828 29.460 -1.140 0.000 1.253 118 W HN 0.475 nan 8.180 nan 0.000 0.533 119 E N 3.450 123.333 120.200 -0.529 0.000 2.149 119 E HA 0.225 4.551 4.350 -0.040 0.000 0.255 119 E C -1.451 175.031 176.600 -0.197 0.000 0.888 119 E CA -0.718 55.487 56.400 -0.324 0.000 0.742 119 E CB 0.429 30.060 29.700 -0.115 0.000 1.164 119 E HN 0.507 nan 8.360 nan 0.000 0.422 120 W N 5.795 127.163 121.300 0.113 0.000 2.416 120 W HA 0.299 4.934 4.660 -0.042 0.000 0.318 120 W C 0.242 176.793 176.519 0.053 0.000 1.150 120 W CA -1.026 56.366 57.345 0.079 0.000 1.392 120 W CB 0.615 30.096 29.460 0.034 0.000 1.311 120 W HN 0.211 nan 8.180 nan 0.000 0.436 121 V N 0.527 120.599 119.914 0.263 0.000 3.096 121 V HA 0.554 4.650 4.120 -0.040 0.000 0.319 121 V C 0.077 176.227 176.094 0.093 0.000 1.082 121 V CA -1.650 60.726 62.300 0.127 0.000 1.022 121 V CB 1.318 33.189 31.823 0.079 0.000 1.103 121 V HN 0.249 nan 8.190 nan 0.000 0.455 122 K N 1.748 122.141 120.400 -0.013 0.000 2.201 122 K HA 0.380 4.676 4.320 -0.040 0.000 0.278 122 K C 1.302 177.859 176.600 -0.072 0.000 1.027 122 K CA 0.285 56.539 56.287 -0.055 0.000 0.909 122 K CB 1.377 33.746 32.500 -0.219 0.000 1.062 122 K HN 0.998 nan 8.250 nan 0.000 0.465 123 G N 2.648 111.472 108.800 0.039 0.000 2.505 123 G HA2 -0.302 3.634 3.960 -0.040 0.000 0.220 123 G HA3 -0.302 3.634 3.960 -0.040 0.000 0.220 123 G C 1.159 176.083 174.900 0.041 0.000 1.145 123 G CA 1.003 46.141 45.100 0.064 0.000 0.761 123 G HN 0.837 nan 8.290 nan 0.000 0.571 124 H N -0.137 118.954 119.070 0.035 0.000 2.546 124 H HA 0.424 4.956 4.556 -0.040 0.000 0.277 124 H C 0.809 176.145 175.328 0.013 0.000 1.004 124 H CA 0.849 56.911 56.048 0.023 0.000 1.231 124 H CB -0.061 29.712 29.762 0.019 0.000 1.382 124 H HN 0.299 nan 8.280 nan 0.000 0.580 125 A N 1.087 123.652 122.820 -0.425 0.000 2.943 125 A HA 0.588 4.884 4.320 -0.040 0.000 0.327 125 A C 0.284 177.741 177.584 -0.212 0.000 1.141 125 A CA -0.068 51.780 52.037 -0.315 0.000 0.773 125 A CB 0.301 19.037 19.000 -0.441 0.000 1.143 125 A HN 0.556 nan 8.150 nan 0.000 0.463 126 G N 0.184 108.903 108.800 -0.134 0.000 2.685 126 G HA2 0.604 4.540 3.960 -0.040 0.000 0.298 126 G HA3 0.604 4.540 3.960 -0.040 0.000 0.298 126 G C -0.548 174.269 174.900 -0.138 0.000 1.277 126 G CA -0.608 44.425 45.100 -0.112 0.000 0.986 126 G HN 0.595 nan 8.290 nan 0.000 0.487 127 H N 0.142 119.243 119.070 0.052 0.000 2.607 127 H HA 0.135 4.666 4.556 -0.041 0.000 0.367 127 H C -1.456 173.831 175.328 -0.068 0.000 1.181 127 H CA -1.297 54.749 56.048 -0.003 0.000 1.402 127 H CB 1.535 31.297 29.762 0.000 0.000 1.474 127 H HN 0.149 nan 8.280 nan 0.000 0.596 128 P HA -0.168 nan 4.420 nan 0.000 0.218 128 P C 0.950 178.190 177.300 -0.101 0.000 1.146 128 P CA 1.381 64.461 63.100 -0.034 0.000 0.820 128 P CB 0.325 31.997 31.700 -0.045 0.000 0.778 129 E N -0.801 119.248 120.200 -0.252 0.000 2.106 129 E HA -0.142 4.184 4.350 -0.040 0.000 0.192 129 E C 1.744 178.240 176.600 -0.174 0.000 0.984 129 E CA 1.101 57.227 56.400 -0.457 0.000 0.806 129 E CB -0.873 27.936 29.700 -1.486 0.000 0.750 129 E HN 0.366 nan 8.360 nan 0.000 0.458 130 N N 0.515 119.218 118.700 0.005 0.000 2.120 130 N HA -0.139 4.577 4.740 -0.040 0.000 0.188 130 N C 1.429 176.993 175.510 0.091 0.000 1.024 130 N CA 1.272 54.417 53.050 0.160 0.000 0.852 130 N CB 0.013 38.636 38.487 0.227 0.000 1.003 130 N HN 0.224 nan 8.380 nan 0.000 0.424 131 E N 0.360 120.588 120.200 0.046 0.000 2.110 131 E HA -0.162 4.164 4.350 -0.040 0.000 0.193 131 E C 1.947 178.564 176.600 0.028 0.000 0.988 131 E CA 0.672 57.094 56.400 0.036 0.000 0.804 131 E CB -0.041 29.670 29.700 0.019 0.000 0.745 131 E HN 0.281 nan 8.360 nan 0.000 0.458 132 R N 0.441 120.945 120.500 0.006 0.000 2.115 132 R HA -0.095 4.221 4.340 -0.040 0.000 0.230 132 R C 2.253 178.576 176.300 0.038 0.000 1.111 132 R CA 1.128 57.233 56.100 0.007 0.000 0.976 132 R CB -0.262 30.024 30.300 -0.022 0.000 0.870 132 R HN 0.199 nan 8.270 nan 0.000 0.445 133 C N -0.186 119.155 119.300 0.069 0.000 2.413 133 C HA -0.094 4.342 4.460 -0.040 0.000 0.276 133 C C 2.830 177.881 174.990 0.101 0.000 1.248 133 C CA 0.920 60.006 59.018 0.114 0.000 1.742 133 C CB -0.960 26.881 27.740 0.169 0.000 2.017 133 C HN 0.684 nan 8.230 nan 0.000 0.481 134 A N 0.155 123.028 122.820 0.088 0.000 1.877 134 A HA -0.203 4.093 4.320 -0.040 0.000 0.216 134 A C 2.088 179.704 177.584 0.054 0.000 1.186 134 A CA 1.666 53.748 52.037 0.076 0.000 0.620 134 A CB -0.606 18.436 19.000 0.071 0.000 0.822 134 A HN 0.694 nan 8.150 nan 0.000 0.443 135 E N -0.247 119.978 120.200 0.041 0.000 2.049 135 E HA -0.210 4.116 4.350 -0.040 0.000 0.198 135 E C 2.035 178.646 176.600 0.020 0.000 1.007 135 E CA 1.428 57.843 56.400 0.025 0.000 0.809 135 E CB -0.349 29.360 29.700 0.016 0.000 0.749 135 E HN 0.644 nan 8.360 nan 0.000 0.450 136 L N 0.438 121.676 121.223 0.025 0.000 2.012 136 L HA -0.245 4.071 4.340 -0.040 0.000 0.210 136 L C 2.638 179.510 176.870 0.003 0.000 1.073 136 L CA 1.267 56.114 54.840 0.012 0.000 0.748 136 L CB -0.544 41.535 42.059 0.034 0.000 0.891 136 L HN 0.147 nan 8.230 nan 0.000 0.431 137 A N -0.167 122.673 122.820 0.033 0.000 1.902 137 A HA -0.213 4.083 4.320 -0.040 0.000 0.217 137 A C 2.402 180.001 177.584 0.025 0.000 1.181 137 A CA 1.592 53.653 52.037 0.041 0.000 0.623 137 A CB -0.489 18.562 19.000 0.085 0.000 0.818 137 A HN 0.309 nan 8.150 nan 0.000 0.443 138 R N -0.727 119.788 120.500 0.026 0.000 2.073 138 R HA -0.079 4.237 4.340 -0.040 0.000 0.234 138 R C 2.577 178.880 176.300 0.005 0.000 1.134 138 R CA 1.241 57.352 56.100 0.018 0.000 0.952 138 R CB -0.492 29.820 30.300 0.019 0.000 0.850 138 R HN 0.517 nan 8.270 nan 0.000 0.433 139 A N 1.277 124.096 122.820 -0.002 0.000 1.865 139 A HA -0.188 4.108 4.320 -0.040 0.000 0.217 139 A C 2.394 179.964 177.584 -0.023 0.000 1.191 139 A CA 1.921 53.951 52.037 -0.013 0.000 0.623 139 A CB -0.897 18.093 19.000 -0.017 0.000 0.826 139 A HN 0.434 nan 8.150 nan 0.000 0.444 140 A N -0.177 122.622 122.820 -0.036 0.000 1.917 140 A HA 0.032 4.329 4.320 -0.040 0.000 0.219 140 A C 2.492 180.061 177.584 -0.025 0.000 1.182 140 A CA 2.527 54.531 52.037 -0.054 0.000 0.633 140 A CB -1.108 17.833 19.000 -0.098 0.000 0.819 140 A HN 1.252 nan 8.150 nan 0.000 0.448 141 A N -1.154 121.665 122.820 -0.003 0.000 2.019 141 A HA -0.056 4.240 4.320 -0.040 0.000 0.219 141 A C 1.994 179.579 177.584 0.001 0.000 1.164 141 A CA 1.718 53.762 52.037 0.012 0.000 0.644 141 A CB -0.408 18.603 19.000 0.018 0.000 0.805 141 A HN 0.487 nan 8.150 nan 0.000 0.449 142 M N -1.229 118.368 119.600 -0.006 0.000 2.556 142 M HA 0.120 4.576 4.480 -0.040 0.000 0.245 142 M C 0.540 176.832 176.300 -0.014 0.000 1.128 142 M CA 0.673 55.968 55.300 -0.008 0.000 1.069 142 M CB -0.968 31.628 32.600 -0.007 0.000 1.469 142 M HN 0.506 nan 8.290 nan 0.000 0.494 143 N N 1.430 120.117 118.700 -0.021 0.000 2.703 143 N HA 0.202 4.918 4.740 -0.040 0.000 0.283 143 N C -2.670 172.815 175.510 -0.042 0.000 1.851 143 N CA -1.070 51.962 53.050 -0.030 0.000 0.826 143 N CB 1.579 40.046 38.487 -0.034 0.000 1.239 143 N HN -0.064 nan 8.380 nan 0.000 0.495 144 P HA 0.084 nan 4.420 nan 0.000 0.271 144 P C 0.292 177.548 177.300 -0.074 0.000 1.216 144 P CA 0.207 63.276 63.100 -0.052 0.000 0.771 144 P CB 1.387 33.077 31.700 -0.017 0.000 0.864 145 T N -0.148 114.330 114.554 -0.127 0.000 3.262 145 T HA 0.389 4.715 4.350 -0.040 0.000 0.300 145 T C 0.076 174.681 174.700 -0.158 0.000 0.959 145 T CA -0.138 61.892 62.100 -0.116 0.000 0.936 145 T CB -0.347 68.461 68.868 -0.099 0.000 1.169 145 T HN 0.214 nan 8.240 nan 0.000 0.532 146 L N 0.595 121.671 121.223 -0.246 0.000 2.359 146 L HA 0.655 4.971 4.340 -0.040 0.000 0.256 146 L C -0.987 175.793 176.870 -0.149 0.000 1.026 146 L CA -1.058 53.607 54.840 -0.291 0.000 0.828 146 L CB 2.973 44.628 42.059 -0.673 0.000 1.406 146 L HN 0.142 nan 8.230 nan 0.000 0.413 147 E N 0.651 120.849 120.200 -0.003 0.000 2.175 147 E HA 0.102 4.428 4.350 -0.040 0.000 0.278 147 E C -1.229 175.566 176.600 0.325 0.000 0.969 147 E CA -0.579 55.906 56.400 0.142 0.000 0.796 147 E CB 1.334 31.090 29.700 0.093 0.000 1.104 147 E HN 0.365 nan 8.360 nan 0.000 0.395 148 D N 3.510 124.135 120.400 0.376 0.000 2.563 148 D HA 0.073 4.689 4.640 -0.040 0.000 0.222 148 D C 0.319 176.726 176.300 0.178 0.000 1.145 148 D CA -0.005 54.157 54.000 0.269 0.000 1.001 148 D CB 0.380 41.227 40.800 0.078 0.000 1.049 148 D HN 0.401 nan 8.370 nan 0.000 0.515 149 T N 0.760 115.403 114.554 0.148 0.000 2.849 149 T HA -0.097 4.229 4.350 -0.040 0.000 0.270 149 T C 1.823 176.564 174.700 0.070 0.000 1.066 149 T CA 1.273 63.431 62.100 0.097 0.000 1.130 149 T CB 0.027 68.937 68.868 0.070 0.000 0.864 149 T HN 0.500 nan 8.240 nan 0.000 0.481 150 G N -0.009 108.827 108.800 0.060 0.000 2.448 150 G HA2 -0.094 3.842 3.960 -0.040 0.000 0.218 150 G HA3 -0.094 3.842 3.960 -0.040 0.000 0.218 150 G C 0.437 175.354 174.900 0.028 0.000 1.135 150 G CA -0.296 44.818 45.100 0.023 0.000 0.784 150 G HN 0.570 nan 8.290 nan 0.000 0.543 151 Y N 2.479 122.762 120.300 -0.028 0.000 2.729 151 Y HA 0.263 4.790 4.550 -0.038 0.000 0.331 151 Y C 0.434 176.323 175.900 -0.018 0.000 1.208 151 Y CA -0.162 57.921 58.100 -0.030 0.000 1.521 151 Y CB 0.116 38.560 38.460 -0.026 0.000 1.233 151 Y HN 0.228 nan 8.280 nan 0.000 0.539 152 Q N 3.940 123.237 119.800 -0.838 0.000 2.445 152 Q HA 0.456 4.772 4.340 -0.040 0.000 0.281 152 Q C -0.158 175.267 176.000 -0.958 0.000 1.101 152 Q CA -0.720 54.641 55.803 -0.737 0.000 0.833 152 Q CB 2.243 30.783 28.738 -0.330 0.000 1.416 152 Q HN 0.636 nan 8.270 nan 0.000 0.451 153 V N 0.547 120.148 119.914 -0.521 0.000 3.263 153 V HA -0.068 4.028 4.120 -0.040 0.000 0.248 153 V C 0.907 176.915 176.094 -0.144 0.000 1.145 153 V CA 1.156 63.292 62.300 -0.273 0.000 1.107 153 V CB 0.399 32.151 31.823 -0.118 0.000 0.797 153 V HN 0.681 nan 8.190 nan 0.000 0.467 154 E N 0.844 120.959 120.200 -0.142 0.000 1.983 154 E HA -0.093 4.233 4.350 -0.040 0.000 0.208 154 E C 0.963 177.522 176.600 -0.069 0.000 1.006 154 E CA 1.909 58.256 56.400 -0.089 0.000 0.872 154 E CB -0.591 29.058 29.700 -0.085 0.000 0.806 154 E HN 0.477 nan 8.360 nan 0.000 0.510 155 V N 0.000 119.868 119.914 -0.077 0.000 2.409 155 V HA 0.000 4.096 4.120 -0.040 0.000 0.244 155 V CA 0.000 62.266 62.300 -0.057 0.000 1.235 155 V CB 0.000 31.788 31.823 -0.059 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556