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 3ccs_1_L DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 2 S N 2.078 117.775 115.700 -0.006 0.000 2.707 2 S HA 0.542 5.012 4.470 -0.000 0.000 0.276 2 S C 1.424 176.019 174.600 -0.010 0.000 1.179 2 S CA -0.864 57.333 58.200 -0.005 0.000 0.992 2 S CB 1.815 65.015 63.200 -0.001 0.000 1.030 2 S HN 0.748 nan 8.310 nan 0.000 0.554 3 K N 0.765 121.160 120.400 -0.009 0.000 2.026 3 K HA -0.118 4.201 4.320 -0.000 0.000 0.208 3 K C 2.169 178.757 176.600 -0.020 0.000 1.048 3 K CA 1.422 57.700 56.287 -0.015 0.000 0.929 3 K CB -0.389 32.106 32.500 -0.008 0.000 0.713 3 K HN 0.693 nan 8.250 nan 0.000 0.439 4 K N 0.831 121.229 120.400 -0.003 0.000 2.103 4 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 4 K C 2.083 178.681 176.600 -0.003 0.000 1.048 4 K CA 1.771 58.064 56.287 0.011 0.000 0.930 4 K CB -0.058 32.458 32.500 0.028 0.000 0.716 4 K HN -0.079 nan 8.250 nan 0.000 0.444 5 K N 1.089 121.485 120.400 -0.006 0.000 2.211 5 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 5 K C 1.520 178.103 176.600 -0.029 0.000 1.050 5 K CA 1.323 57.605 56.287 -0.009 0.000 0.945 5 K CB 0.063 32.560 32.500 -0.005 0.000 0.732 5 K HN 0.126 nan 8.250 nan 0.000 0.451 6 R N -0.121 120.353 120.500 -0.045 0.000 2.310 6 R HA 0.068 4.408 4.340 -0.000 0.000 0.202 6 R C 1.400 177.632 176.300 -0.113 0.000 0.933 6 R CA 0.087 56.150 56.100 -0.061 0.000 1.054 6 R CB 0.201 30.472 30.300 -0.048 0.000 0.985 6 R HN 0.211 nan 8.270 nan 0.000 0.489 7 Q N 0.548 120.240 119.800 -0.180 0.000 2.167 7 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 7 Q C 0.406 176.180 176.000 -0.377 0.000 0.970 7 Q CA 0.851 56.402 55.803 -0.420 0.000 0.855 7 Q CB 0.032 28.307 28.738 -0.772 0.000 0.911 7 Q HN 0.071 nan 8.270 nan 0.000 0.438 8 R N 0.731 121.142 120.500 -0.149 0.000 2.507 8 R HA 0.125 4.465 4.340 -0.000 0.000 0.341 8 R C 0.909 177.187 176.300 -0.037 0.000 0.960 8 R CA 0.991 57.070 56.100 -0.035 0.000 1.032 8 R CB -0.526 29.778 30.300 0.007 0.000 0.933 8 R HN 0.500 nan 8.270 nan 0.000 0.418 9 G N 0.913 109.704 108.800 -0.015 0.000 2.336 9 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.194 9 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.194 9 G C 0.811 175.702 174.900 -0.015 0.000 0.999 9 G CA 0.232 45.326 45.100 -0.010 0.000 0.669 9 G HN 0.552 nan 8.290 nan 0.000 0.482 10 S N 0.385 116.056 115.700 -0.047 0.000 2.489 10 S HA 0.173 4.643 4.470 -0.000 0.000 0.228 10 S C 1.651 176.273 174.600 0.036 0.000 0.995 10 S CA 1.489 59.668 58.200 -0.034 0.000 0.934 10 S CB 0.244 63.379 63.200 -0.109 0.000 0.771 10 S HN 1.592 nan 8.310 nan 0.000 0.522 11 R N 0.274 120.832 120.500 0.095 0.000 1.196 11 R HA -0.284 4.056 4.340 -0.000 0.000 0.018 11 R C 1.370 177.785 176.300 0.191 0.000 0.961 11 R CA 2.638 58.813 56.100 0.124 0.000 1.985 11 R CB -2.714 27.620 30.300 0.056 0.000 0.134 11 R HN 0.640 nan 8.270 nan 0.000 0.731 12 T N -1.833 112.810 114.554 0.149 0.000 3.148 12 T HA 0.101 4.451 4.350 -0.000 0.000 0.253 12 T C 0.534 175.364 174.700 0.216 0.000 1.134 12 T CA 0.811 63.002 62.100 0.152 0.000 1.051 12 T CB -0.425 68.504 68.868 0.102 0.000 0.959 12 T HN 0.627 nan 8.240 nan 0.000 0.525 13 H N 1.134 120.218 119.070 0.024 0.000 2.655 13 H HA -0.222 4.334 4.556 -0.000 0.000 0.313 13 H C 1.573 176.916 175.328 0.024 0.000 1.141 13 H CA 0.514 56.575 56.048 0.022 0.000 1.138 13 H CB -1.635 28.140 29.762 0.022 0.000 1.446 13 H HN 0.809 nan 8.280 nan 0.000 0.415 14 G N -1.345 107.503 108.800 0.081 0.000 2.184 14 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 14 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 14 G C 1.226 176.169 174.900 0.072 0.000 0.975 14 G CA 0.513 45.648 45.100 0.058 0.000 0.642 14 G HN 0.824 nan 8.290 nan 0.000 0.536 15 G N -0.256 108.600 108.800 0.092 0.000 2.848 15 G HA2 0.504 4.463 3.960 -0.000 0.000 0.208 15 G HA3 0.504 4.463 3.960 -0.000 0.000 0.208 15 G C 1.699 176.638 174.900 0.066 0.000 1.152 15 G CA 1.518 46.673 45.100 0.091 0.000 0.789 15 G HN 2.051 nan 8.290 nan 0.000 0.531 16 G N -0.228 108.605 108.800 0.056 0.000 2.596 16 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.258 16 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.258 16 G C 0.565 175.491 174.900 0.044 0.000 1.207 16 G CA 0.371 45.497 45.100 0.042 0.000 0.954 16 G HN 1.173 nan 8.290 nan 0.000 0.551 17 S N 0.922 116.639 115.700 0.028 0.000 2.576 17 S HA 0.382 4.852 4.470 -0.000 0.000 0.276 17 S C 1.639 176.269 174.600 0.051 0.000 1.339 17 S CA 0.814 59.044 58.200 0.050 0.000 1.039 17 S CB 0.605 63.817 63.200 0.020 0.000 0.902 17 S HN 1.439 nan 8.310 nan 0.000 0.516 18 H N 3.645 122.702 119.070 -0.022 0.000 2.559 18 H HA 0.170 4.725 4.556 -0.000 0.000 0.273 18 H C 0.795 176.095 175.328 -0.046 0.000 1.000 18 H CA 0.967 57.000 56.048 -0.025 0.000 1.195 18 H CB -0.026 29.728 29.762 -0.013 0.000 1.368 18 H HN 0.633 nan 8.280 nan 0.000 0.592 19 K N 0.111 120.223 120.400 -0.480 0.000 2.444 19 K HA 0.031 4.351 4.320 -0.000 0.000 0.193 19 K C 1.046 177.463 176.600 -0.305 0.000 1.024 19 K CA -0.116 55.888 56.287 -0.473 0.000 1.077 19 K CB 0.444 32.773 32.500 -0.286 0.000 0.833 19 K HN 0.200 nan 8.250 nan 0.000 0.517 20 N N 1.456 119.987 118.700 -0.281 0.000 2.187 20 N HA -0.028 4.712 4.740 -0.000 0.000 0.190 20 N C 0.279 175.406 175.510 -0.638 0.000 1.052 20 N CA 0.855 53.639 53.050 -0.443 0.000 0.863 20 N CB -0.058 38.228 38.487 -0.336 0.000 1.041 20 N HN -0.026 nan 8.380 nan 0.000 0.447 21 R N 2.026 122.321 120.500 -0.342 0.000 2.824 21 R HA 0.083 4.423 4.340 -0.000 0.000 0.240 21 R C 0.633 176.901 176.300 -0.054 0.000 1.548 21 R CA 0.318 56.369 56.100 -0.082 0.000 1.119 21 R CB 0.168 30.494 30.300 0.044 0.000 1.189 21 R HN 0.251 nan 8.270 nan 0.000 0.596 22 R N -0.103 120.364 120.500 -0.056 0.000 2.495 22 R HA 0.352 4.692 4.340 -0.000 0.000 0.109 22 R C 1.146 177.463 176.300 0.027 0.000 1.362 22 R CA -0.325 55.757 56.100 -0.031 0.000 1.165 22 R CB -0.185 30.072 30.300 -0.071 0.000 1.003 22 R HN 0.438 nan 8.270 nan 0.000 0.412 23 G N -0.467 108.348 108.800 0.025 0.000 2.582 23 G HA2 0.311 4.271 3.960 -0.000 0.000 0.232 23 G HA3 0.311 4.271 3.960 -0.000 0.000 0.232 23 G C 0.516 175.454 174.900 0.063 0.000 1.458 23 G CA 0.218 45.340 45.100 0.036 0.000 1.062 23 G HN 0.482 nan 8.290 nan 0.000 0.566 24 A N -0.955 121.893 122.820 0.047 0.000 2.209 24 A HA 0.215 4.535 4.320 -0.000 0.000 0.212 24 A C 2.341 179.964 177.584 0.065 0.000 1.158 24 A CA 1.724 53.791 52.037 0.050 0.000 0.742 24 A CB -0.663 18.359 19.000 0.037 0.000 0.790 24 A HN 0.875 nan 8.150 nan 0.000 0.472 25 G N -1.343 107.497 108.800 0.066 0.000 2.422 25 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 25 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 25 G C 1.447 176.417 174.900 0.116 0.000 1.140 25 G CA 1.108 46.248 45.100 0.066 0.000 0.775 25 G HN 0.672 nan 8.290 nan 0.000 0.545 26 H N 0.881 119.953 119.070 0.005 0.000 2.521 26 H HA 0.135 4.691 4.556 -0.000 0.000 0.286 26 H C 2.318 177.656 175.328 0.017 0.000 1.034 26 H CA 0.793 56.843 56.048 0.005 0.000 1.278 26 H CB 0.099 29.858 29.762 -0.004 0.000 1.386 26 H HN 0.309 nan 8.280 nan 0.000 0.567 27 R N -1.384 119.136 120.500 0.034 0.000 2.334 27 R HA 0.199 4.539 4.340 -0.000 0.000 0.212 27 R C 0.989 177.319 176.300 0.051 0.000 0.897 27 R CA 0.489 56.575 56.100 -0.024 0.000 1.056 27 R CB 0.722 31.012 30.300 -0.017 0.000 1.046 27 R HN 0.362 nan 8.270 nan 0.000 0.513 28 G N 0.976 109.839 108.800 0.104 0.000 2.143 28 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.248 28 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.248 28 G C 0.327 175.377 174.900 0.249 0.000 0.991 28 G CA 0.088 45.314 45.100 0.209 0.000 0.689 28 G HN 0.768 nan 8.290 nan 0.000 0.522 29 G N -1.729 107.147 108.800 0.126 0.000 2.355 29 G HA2 0.401 4.361 3.960 -0.000 0.000 0.619 29 G HA3 0.401 4.361 3.960 -0.000 0.000 0.619 29 G C -0.616 174.321 174.900 0.061 0.000 1.337 29 G CA -0.275 44.884 45.100 0.100 0.000 0.993 29 G HN 0.816 nan 8.290 nan 0.000 0.599 30 R N 0.384 120.912 120.500 0.047 0.000 2.312 30 R HA 0.604 4.943 4.340 -0.000 0.000 0.311 30 R C 1.112 177.429 176.300 0.029 0.000 1.004 30 R CA 0.390 56.509 56.100 0.032 0.000 0.902 30 R CB 1.229 31.544 30.300 0.025 0.000 1.073 30 R HN 2.282 nan 8.270 nan 0.000 0.457 31 G N 2.691 111.504 108.800 0.023 0.000 2.550 31 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.277 31 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.277 31 G C 0.055 174.975 174.900 0.033 0.000 1.190 31 G CA 0.219 45.334 45.100 0.024 0.000 0.971 31 G HN 0.657 nan 8.290 nan 0.000 0.559 32 D N 2.321 122.745 120.400 0.040 0.000 2.323 32 D HA 0.418 5.058 4.640 -0.000 0.000 0.239 32 D C 1.509 177.811 176.300 0.002 0.000 1.129 32 D CA 0.962 54.995 54.000 0.055 0.000 0.865 32 D CB -0.516 40.333 40.800 0.082 0.000 0.913 32 D HN 0.888 nan 8.370 nan 0.000 0.517 33 A N -0.228 122.599 122.820 0.011 0.000 2.561 33 A HA 0.348 4.668 4.320 -0.000 0.000 0.234 33 A C 1.617 179.180 177.584 -0.035 0.000 1.055 33 A CA 0.769 52.816 52.037 0.018 0.000 0.756 33 A CB -0.020 19.018 19.000 0.063 0.000 0.986 33 A HN 0.388 nan 8.150 nan 0.000 0.505 34 G N 1.881 110.674 108.800 -0.012 0.000 2.179 34 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 34 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 34 G C 0.687 175.426 174.900 -0.269 0.000 1.010 34 G CA 0.997 46.033 45.100 -0.107 0.000 0.736 34 G HN 1.583 nan 8.290 nan 0.000 0.513 35 R N 0.574 120.909 120.500 -0.276 0.000 2.377 35 R HA 0.108 4.447 4.340 -0.000 0.000 0.207 35 R C 1.312 177.393 176.300 -0.365 0.000 1.075 35 R CA 1.780 57.532 56.100 -0.579 0.000 1.035 35 R CB -0.149 29.758 30.300 -0.656 0.000 0.857 35 R HN 0.486 nan 8.270 nan 0.000 0.475 36 D N -1.735 118.585 120.400 -0.134 0.000 2.556 36 D HA 0.153 4.793 4.640 -0.000 0.000 0.237 36 D C 0.286 176.601 176.300 0.026 0.000 1.296 36 D CA -0.346 53.638 54.000 -0.027 0.000 0.807 36 D CB 0.398 41.173 40.800 -0.042 0.000 1.084 36 D HN -0.002 nan 8.370 nan 0.000 0.510 37 K N 0.427 120.876 120.400 0.082 0.000 4.110 37 K HA 0.091 4.410 4.320 -0.000 0.000 0.278 37 K C 1.824 178.613 176.600 0.315 0.000 1.347 37 K CA 0.069 56.456 56.287 0.166 0.000 1.625 37 K CB -0.449 32.186 32.500 0.225 0.000 2.825 37 K HN 0.082 nan 8.250 nan 0.000 0.700 38 H N 1.180 120.356 119.070 0.177 0.000 2.495 38 H HA 0.149 4.705 4.556 -0.000 0.000 0.287 38 H C 0.072 175.536 175.328 0.227 0.000 1.033 38 H CA 0.932 57.102 56.048 0.205 0.000 1.307 38 H CB 0.218 30.049 29.762 0.115 0.000 1.401 38 H HN 0.309 nan 8.280 nan 0.000 0.555 39 E N 0.784 120.843 120.200 -0.234 0.000 2.736 39 E HA 0.095 4.445 4.350 -0.000 0.000 0.208 39 E C 0.478 177.065 176.600 -0.021 0.000 0.996 39 E CA -0.467 55.853 56.400 -0.132 0.000 1.104 39 E CB -0.027 29.506 29.700 -0.278 0.000 1.111 39 E HN 0.471 nan 8.360 nan 0.000 0.455 40 F N 0.119 120.073 119.950 0.006 0.000 2.269 40 F HA -0.051 4.476 4.527 -0.000 0.000 0.301 40 F C 1.027 176.876 175.800 0.082 0.000 1.082 40 F CA 0.365 58.328 58.000 -0.063 0.000 1.360 40 F CB -0.620 38.301 39.000 -0.131 0.000 1.041 40 F HN -0.005 nan 8.300 nan 0.000 0.512 41 H N 2.355 120.921 119.070 -0.840 0.000 3.094 41 H HA -0.024 4.532 4.556 -0.000 0.000 0.320 41 H C 0.178 175.428 175.328 -0.130 0.000 1.000 41 H CA 0.649 56.356 56.048 -0.568 0.000 1.413 41 H CB -0.275 29.159 29.762 -0.546 0.000 1.405 41 H HN 0.403 nan 8.280 nan 0.000 0.586 42 N N 1.389 120.107 118.700 0.030 0.000 2.738 42 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 42 N C -1.256 174.213 175.510 -0.069 0.000 1.047 42 N CA 0.327 53.370 53.050 -0.010 0.000 0.707 42 N CB -1.160 37.291 38.487 -0.060 0.000 0.937 42 N HN 0.619 nan 8.380 nan 0.000 0.545 43 H N -0.112 118.966 119.070 0.014 0.000 2.744 43 H HA 0.240 4.796 4.556 -0.000 0.000 0.339 43 H C -0.560 174.787 175.328 0.033 0.000 1.004 43 H CA -0.693 55.367 56.048 0.021 0.000 1.257 43 H CB 0.984 30.766 29.762 0.033 0.000 1.552 43 H HN 0.127 nan 8.280 nan 0.000 0.522 44 E N 5.551 125.821 120.200 0.116 0.000 2.480 44 E HA 0.001 4.351 4.350 -0.000 0.000 0.258 44 E C -1.831 174.829 176.600 0.100 0.000 0.984 44 E CA -1.282 55.168 56.400 0.083 0.000 0.930 44 E CB 0.301 30.030 29.700 0.049 0.000 0.936 44 E HN 0.443 nan 8.360 nan 0.000 0.466 45 P HA -0.125 nan 4.420 nan 0.000 0.269 45 P C -0.202 177.125 177.300 0.045 0.000 1.205 45 P CA 0.400 63.536 63.100 0.061 0.000 0.780 45 P CB 0.601 32.327 31.700 0.043 0.000 0.858 46 L N 0.916 122.156 121.223 0.029 0.000 2.439 46 L HA 0.513 4.853 4.340 -0.000 0.000 0.269 46 L C 1.227 178.107 176.870 0.017 0.000 1.179 46 L CA 0.718 55.570 54.840 0.020 0.000 0.828 46 L CB -0.093 41.970 42.059 0.007 0.000 1.106 46 L HN 0.830 nan 8.230 nan 0.000 0.467 47 G N 1.980 110.791 108.800 0.018 0.000 2.348 47 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.606 47 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.606 47 G C -1.486 173.427 174.900 0.021 0.000 1.466 47 G CA -0.999 44.112 45.100 0.017 0.000 0.950 47 G HN 0.448 nan 8.290 nan 0.000 0.657 48 K N 0.055 120.468 120.400 0.022 0.000 2.143 48 K HA 0.706 5.026 4.320 -0.000 0.000 0.272 48 K C -0.119 176.501 176.600 0.032 0.000 1.001 48 K CA -0.425 55.879 56.287 0.027 0.000 0.915 48 K CB 1.704 34.220 32.500 0.028 0.000 1.047 48 K HN 0.537 nan 8.250 nan 0.000 0.458 49 S N 1.317 117.041 115.700 0.039 0.000 2.614 49 S HA 0.639 5.109 4.470 -0.000 0.000 0.275 49 S C -0.409 174.232 174.600 0.068 0.000 1.161 49 S CA 0.272 58.501 58.200 0.048 0.000 0.969 49 S CB 0.972 64.194 63.200 0.037 0.000 1.059 49 S HN 0.963 nan 8.310 nan 0.000 0.482 50 G N 3.337 112.199 108.800 0.103 0.000 2.698 50 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.233 50 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.233 50 G C -0.633 174.426 174.900 0.265 0.000 1.352 50 G CA 0.189 45.400 45.100 0.185 0.000 0.879 50 G HN 1.884 nan 8.290 nan 0.000 0.567 51 F N -1.916 118.036 119.950 0.003 0.000 2.643 51 F HA 0.895 5.422 4.527 -0.000 0.000 0.314 51 F C -0.585 175.217 175.800 0.002 0.000 1.096 51 F CA -1.457 56.544 58.000 0.003 0.000 0.953 51 F CB 1.673 40.675 39.000 0.003 0.000 1.345 51 F HN 0.556 nan 8.300 nan 0.000 0.468 52 K N 2.147 122.430 120.400 -0.195 0.000 2.397 52 K HA 0.475 4.795 4.320 -0.000 0.000 0.253 52 K C -1.064 175.424 176.600 -0.187 0.000 0.932 52 K CA -0.929 55.181 56.287 -0.295 0.000 0.795 52 K CB 2.568 34.995 32.500 -0.122 0.000 1.159 52 K HN 0.630 nan 8.250 nan 0.000 0.424 53 R N 2.600 122.951 120.500 -0.248 0.000 2.441 53 R HA 0.216 4.556 4.340 -0.000 0.000 0.284 53 R C -2.150 174.132 176.300 -0.030 0.000 1.070 53 R CA -1.768 54.297 56.100 -0.058 0.000 1.047 53 R CB 0.214 30.484 30.300 -0.050 0.000 1.016 53 R HN 0.398 nan 8.270 nan 0.000 0.477 54 P HA -0.111 nan 4.420 nan 0.000 0.262 54 P C -0.251 177.044 177.300 -0.009 0.000 1.182 54 P CA 0.400 63.503 63.100 0.005 0.000 0.761 54 P CB 0.610 32.322 31.700 0.020 0.000 0.795 55 Q N 2.431 122.223 119.800 -0.015 0.000 2.248 55 Q HA -0.202 4.138 4.340 -0.000 0.000 0.208 55 Q C 1.522 177.513 176.000 -0.014 0.000 0.984 55 Q CA 1.704 57.495 55.803 -0.020 0.000 0.875 55 Q CB -0.273 28.453 28.738 -0.020 0.000 0.910 55 Q HN 0.631 nan 8.270 nan 0.000 0.433 56 K N -0.507 119.889 120.400 -0.006 0.000 2.437 56 K HA 0.116 4.436 4.320 -0.000 0.000 0.198 56 K C 0.724 177.326 176.600 0.003 0.000 1.024 56 K CA 0.226 56.512 56.287 -0.002 0.000 1.148 56 K CB 0.692 33.192 32.500 0.000 0.000 0.860 56 K HN -0.061 nan 8.250 nan 0.000 0.515 57 V N 0.898 120.814 119.914 0.004 0.000 3.380 57 V HA 0.083 4.203 4.120 -0.000 0.000 0.307 57 V C -0.159 175.940 176.094 0.008 0.000 1.434 57 V CA -0.293 62.014 62.300 0.012 0.000 1.075 57 V CB -0.105 31.731 31.823 0.022 0.000 0.954 57 V HN 0.292 nan 8.190 nan 0.000 0.444 58 Q N 0.924 120.721 119.800 -0.006 0.000 2.271 58 Q HA 0.496 4.836 4.340 -0.000 0.000 0.258 58 Q C -0.595 175.394 176.000 -0.019 0.000 0.936 58 Q CA -0.195 55.599 55.803 -0.016 0.000 0.909 58 Q CB 2.101 30.819 28.738 -0.035 0.000 1.253 58 Q HN 0.491 nan 8.270 nan 0.000 0.440 59 E N 1.716 121.907 120.200 -0.015 0.000 2.266 59 E HA 0.164 4.514 4.350 -0.000 0.000 0.277 59 E C -0.784 175.754 176.600 -0.104 0.000 1.018 59 E CA -0.362 56.018 56.400 -0.034 0.000 0.840 59 E CB 1.333 31.052 29.700 0.032 0.000 1.082 59 E HN 0.390 nan 8.360 nan 0.000 0.395 60 E N 1.991 122.092 120.200 -0.166 0.000 2.186 60 E HA 0.421 4.771 4.350 -0.000 0.000 0.255 60 E C -1.550 174.830 176.600 -0.367 0.000 0.881 60 E CA -0.653 55.624 56.400 -0.206 0.000 0.752 60 E CB 1.115 30.733 29.700 -0.136 0.000 1.176 60 E HN 0.553 nan 8.360 nan 0.000 0.421 61 A N 3.099 125.634 122.820 -0.475 0.000 2.304 61 A HA 0.698 5.018 4.320 -0.000 0.000 0.301 61 A C -0.243 177.153 177.584 -0.314 0.000 1.132 61 A CA -0.240 51.396 52.037 -0.668 0.000 0.819 61 A CB 1.188 19.726 19.000 -0.769 0.000 1.094 61 A HN 0.641 nan 8.150 nan 0.000 0.492 62 A N 2.091 124.766 122.820 -0.241 0.000 2.269 62 A HA 0.597 4.917 4.320 -0.000 0.000 0.302 62 A C 0.627 178.154 177.584 -0.096 0.000 1.266 62 A CA 0.173 52.132 52.037 -0.131 0.000 0.894 62 A CB -0.390 18.551 19.000 -0.097 0.000 1.147 62 A HN 1.375 nan 8.150 nan 0.000 0.537 63 T N 0.361 114.869 114.554 -0.076 0.000 2.928 63 T HA 0.708 5.058 4.350 -0.000 0.000 0.284 63 T C -0.247 174.427 174.700 -0.043 0.000 1.008 63 T CA -0.609 61.459 62.100 -0.053 0.000 1.057 63 T CB 1.037 69.881 68.868 -0.040 0.000 1.018 63 T HN 0.928 nan 8.240 nan 0.000 0.493 64 I N 1.218 121.767 120.570 -0.036 0.000 2.715 64 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 64 I C -1.687 174.425 176.117 -0.008 0.000 1.371 64 I CA -0.753 60.533 61.300 -0.025 0.000 1.056 64 I CB 1.934 39.916 38.000 -0.030 0.000 1.339 64 I HN 0.657 nan 8.210 nan 0.000 0.425 65 D N 5.736 126.138 120.400 0.002 0.000 2.313 65 D HA 0.182 4.822 4.640 -0.000 0.000 0.247 65 D C 1.399 177.716 176.300 0.028 0.000 1.094 65 D CA -0.154 53.857 54.000 0.018 0.000 0.925 65 D CB 2.243 43.051 40.800 0.015 0.000 1.188 65 D HN 0.447 nan 8.370 nan 0.000 0.430 66 V N 1.516 121.459 119.914 0.048 0.000 2.469 66 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 66 V C 2.236 178.355 176.094 0.043 0.000 1.064 66 V CA 1.667 64.002 62.300 0.059 0.000 1.066 66 V CB -0.684 31.184 31.823 0.075 0.000 0.667 66 V HN 0.566 nan 8.190 nan 0.000 0.461 67 R N 0.885 121.405 120.500 0.033 0.000 2.105 67 R HA -0.250 4.090 4.340 -0.000 0.000 0.239 67 R C 2.427 178.736 176.300 0.015 0.000 1.135 67 R CA 2.156 58.272 56.100 0.026 0.000 0.967 67 R CB -0.408 29.904 30.300 0.020 0.000 0.861 67 R HN 0.789 nan 8.270 nan 0.000 0.442 68 E N 0.502 120.707 120.200 0.008 0.000 2.028 68 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 68 E C 2.037 178.628 176.600 -0.015 0.000 0.988 68 E CA 1.553 57.950 56.400 -0.005 0.000 0.799 68 E CB -0.120 29.575 29.700 -0.008 0.000 0.755 68 E HN 0.443 nan 8.360 nan 0.000 0.447 69 I N 1.126 121.691 120.570 -0.008 0.000 2.058 69 I HA -0.300 3.869 4.170 -0.000 0.000 0.235 69 I C 2.417 178.502 176.117 -0.052 0.000 1.053 69 I CA 1.881 63.166 61.300 -0.024 0.000 1.313 69 I CB -0.562 37.442 38.000 0.007 0.000 1.039 69 I HN 0.191 nan 8.210 nan 0.000 0.396 70 D N 0.760 121.152 120.400 -0.013 0.000 2.133 70 D HA -0.244 4.396 4.640 -0.000 0.000 0.192 70 D C 2.059 178.347 176.300 -0.021 0.000 1.001 70 D CA 1.565 55.569 54.000 0.006 0.000 0.844 70 D CB 0.002 40.864 40.800 0.104 0.000 0.944 70 D HN 0.332 nan 8.370 nan 0.000 0.447 71 E N -0.703 119.494 120.200 -0.006 0.000 2.265 71 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 71 E C 0.619 177.184 176.600 -0.058 0.000 0.996 71 E CA 0.524 56.919 56.400 -0.009 0.000 0.832 71 E CB 0.041 29.740 29.700 -0.002 0.000 0.756 71 E HN 0.391 nan 8.360 nan 0.000 0.491 72 N N 0.445 119.086 118.700 -0.099 0.000 2.282 72 N HA 0.010 4.750 4.740 -0.000 0.000 0.240 72 N C 1.464 176.842 175.510 -0.221 0.000 1.182 72 N CA 0.174 53.148 53.050 -0.126 0.000 0.874 72 N CB 1.216 39.650 38.487 -0.088 0.000 1.126 72 N HN 0.042 nan 8.380 nan 0.000 0.516 73 V N -0.424 119.272 119.914 -0.363 0.000 2.237 73 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 73 V C 2.676 178.402 176.094 -0.613 0.000 1.046 73 V CA 2.319 64.232 62.300 -0.645 0.000 1.007 73 V CB -1.779 29.362 31.823 -1.136 0.000 0.638 73 V HN 0.287 nan 8.190 nan 0.000 0.445 74 T N -0.468 113.809 114.554 -0.462 0.000 2.833 74 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 74 T C 1.902 176.519 174.700 -0.138 0.000 1.054 74 T CA 1.982 63.941 62.100 -0.236 0.000 1.135 74 T CB -0.793 68.013 68.868 -0.104 0.000 0.869 74 T HN 0.493 nan 8.240 nan 0.000 0.466 75 L N -0.083 121.058 121.223 -0.137 0.000 2.291 75 L HA 0.255 4.595 4.340 -0.000 0.000 0.214 75 L C 1.351 178.173 176.870 -0.080 0.000 1.120 75 L CA 0.559 55.348 54.840 -0.085 0.000 0.799 75 L CB -0.524 41.491 42.059 -0.073 0.000 0.925 75 L HN 0.262 nan 8.230 nan 0.000 0.446 76 L N 0.802 121.954 121.223 -0.119 0.000 2.480 76 L HA 0.187 4.527 4.340 -0.000 0.000 0.243 76 L C 1.659 178.496 176.870 -0.056 0.000 1.315 76 L CA -0.472 54.315 54.840 -0.089 0.000 1.231 76 L CB 0.269 42.260 42.059 -0.114 0.000 1.444 76 L HN 0.079 nan 8.230 nan 0.000 0.409 77 A N 1.251 124.056 122.820 -0.026 0.000 1.968 77 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 77 A C 2.030 179.627 177.584 0.021 0.000 1.169 77 A CA 1.206 53.250 52.037 0.011 0.000 0.638 77 A CB -0.059 18.948 19.000 0.012 0.000 0.812 77 A HN 0.568 nan 8.150 nan 0.000 0.446 78 A N -0.090 122.735 122.820 0.008 0.000 2.324 78 A HA 0.411 4.731 4.320 -0.000 0.000 0.240 78 A C -0.492 177.101 177.584 0.016 0.000 1.347 78 A CA 0.187 52.230 52.037 0.011 0.000 1.036 78 A CB -0.627 18.376 19.000 0.004 0.000 0.917 78 A HN 0.494 nan 8.150 nan 0.000 0.519 79 D N -1.377 119.040 120.400 0.029 0.000 2.570 79 D HA 0.388 5.028 4.640 -0.000 0.000 0.244 79 D C -1.379 174.966 176.300 0.074 0.000 1.178 79 D CA -0.652 53.372 54.000 0.040 0.000 0.881 79 D CB 0.869 41.684 40.800 0.025 0.000 1.453 79 D HN 0.119 nan 8.370 nan 0.000 0.447 80 D N -0.121 120.326 120.400 0.078 0.000 2.533 80 D HA 0.198 4.838 4.640 -0.000 0.000 0.236 80 D C -0.462 175.925 176.300 0.145 0.000 1.137 80 D CA 0.542 54.595 54.000 0.087 0.000 0.867 80 D CB 0.638 41.478 40.800 0.068 0.000 1.170 80 D HN -0.082 nan 8.370 nan 0.000 0.474 81 V N 2.519 122.484 119.914 0.086 0.000 2.271 81 V HA 0.465 4.584 4.120 -0.000 0.000 0.259 81 V C 0.726 176.767 176.094 -0.088 0.000 1.030 81 V CA -0.573 61.737 62.300 0.016 0.000 0.957 81 V CB 0.330 32.168 31.823 0.025 0.000 1.186 81 V HN 0.698 nan 8.190 nan 0.000 0.471 82 A N 2.828 125.598 122.820 -0.083 0.000 2.311 82 A HA 0.482 4.802 4.320 -0.000 0.000 0.272 82 A C 0.870 178.372 177.584 -0.136 0.000 1.438 82 A CA -0.167 51.821 52.037 -0.080 0.000 0.819 82 A CB 0.113 19.091 19.000 -0.037 0.000 1.336 82 A HN 0.820 nan 8.150 nan 0.000 0.528 90 R N 2.598 123.205 120.500 0.178 0.000 2.229 90 R HA 0.811 5.151 4.340 -0.000 0.000 0.332 90 R C -2.019 174.348 176.300 0.111 0.000 0.989 90 R CA -0.560 55.608 56.100 0.113 0.000 0.842 90 R CB 1.731 32.072 30.300 0.068 0.000 1.119 90 R HN 0.593 nan 8.270 nan 0.000 0.456 91 V N 4.521 124.495 119.914 0.099 0.000 2.525 91 V HA 0.234 4.354 4.120 -0.000 0.000 0.299 91 V C -1.368 174.773 176.094 0.078 0.000 1.034 91 V CA -0.811 61.535 62.300 0.077 0.000 0.863 91 V CB 1.895 33.751 31.823 0.055 0.000 0.999 91 V HN 0.827 nan 8.190 nan 0.000 0.423 92 D N 5.061 125.498 120.400 0.061 0.000 2.393 92 D HA 0.227 4.867 4.640 -0.000 0.000 0.232 92 D C 1.111 177.435 176.300 0.041 0.000 1.192 92 D CA 0.080 54.115 54.000 0.058 0.000 0.882 92 D CB 1.613 42.440 40.800 0.045 0.000 1.038 92 D HN 0.338 nan 8.370 nan 0.000 0.499 93 V N 5.082 125.022 119.914 0.044 0.000 2.380 93 V HA -0.296 3.823 4.120 -0.000 0.000 0.251 93 V C 2.477 178.568 176.094 -0.005 0.000 1.063 93 V CA 1.733 64.040 62.300 0.011 0.000 1.055 93 V CB -0.543 31.268 31.823 -0.019 0.000 0.657 93 V HN 0.584 nan 8.190 nan 0.000 0.455 94 R N 0.236 120.736 120.500 -0.000 0.000 2.117 94 R HA -0.163 4.177 4.340 -0.000 0.000 0.243 94 R C 1.586 177.885 176.300 -0.002 0.000 1.143 94 R CA 1.674 57.772 56.100 -0.003 0.000 0.968 94 R CB -0.358 29.947 30.300 0.007 0.000 0.863 94 R HN 0.547 nan 8.270 nan 0.000 0.444 95 D N -0.365 120.038 120.400 0.004 0.000 2.324 95 D HA 0.006 4.646 4.640 -0.000 0.000 0.235 95 D C 1.105 177.403 176.300 -0.004 0.000 1.095 95 D CA 0.408 54.409 54.000 0.002 0.000 0.871 95 D CB 0.627 41.431 40.800 0.008 0.000 0.906 95 D HN 0.084 nan 8.370 nan 0.000 0.522 96 V N -0.684 119.226 119.914 -0.008 0.000 2.948 96 V HA 0.028 4.148 4.120 -0.000 0.000 0.234 96 V C 1.022 177.104 176.094 -0.019 0.000 1.205 96 V CA 0.018 62.310 62.300 -0.014 0.000 1.234 96 V CB 0.207 32.022 31.823 -0.014 0.000 1.020 96 V HN -0.108 nan 8.190 nan 0.000 0.491 97 V N 2.609 122.510 119.914 -0.021 0.000 2.540 97 V HA 0.039 4.159 4.120 -0.000 0.000 0.297 97 V C 0.469 176.547 176.094 -0.026 0.000 1.024 97 V CA 0.080 62.364 62.300 -0.027 0.000 1.105 97 V CB -0.307 31.495 31.823 -0.034 0.000 0.938 97 V HN 0.496 nan 8.190 nan 0.000 0.482 98 E N 3.176 123.360 120.200 -0.026 0.000 2.371 98 E HA 0.283 4.633 4.350 -0.000 0.000 0.257 98 E C 0.372 176.954 176.600 -0.030 0.000 1.134 98 E CA -0.269 56.117 56.400 -0.025 0.000 0.919 98 E CB 0.264 29.950 29.700 -0.023 0.000 1.025 98 E HN 0.782 nan 8.360 nan 0.000 0.438 99 E N -1.085 119.098 120.200 -0.028 0.000 2.791 99 E HA -0.300 4.050 4.350 -0.000 0.000 0.271 99 E C 0.400 176.977 176.600 -0.038 0.000 1.044 99 E CA 0.592 56.972 56.400 -0.034 0.000 0.814 99 E CB -1.687 27.989 29.700 -0.039 0.000 1.400 99 E HN 0.554 nan 8.360 nan 0.000 0.423 100 A N 0.264 123.065 122.820 -0.031 0.000 2.067 100 A HA -0.130 4.189 4.320 -0.000 0.000 0.217 100 A C 1.714 179.283 177.584 -0.024 0.000 1.156 100 A CA 1.269 53.288 52.037 -0.030 0.000 0.683 100 A CB 0.009 18.996 19.000 -0.022 0.000 0.808 100 A HN 0.380 nan 8.150 nan 0.000 0.455 101 D N 1.518 121.905 120.400 -0.021 0.000 2.077 101 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 101 D C 0.260 176.547 176.300 -0.020 0.000 0.989 101 D CA 1.473 55.463 54.000 -0.016 0.000 0.831 101 D CB -0.659 40.133 40.800 -0.015 0.000 0.979 101 D HN 0.656 nan 8.370 nan 0.000 0.449 102 D N 0.922 121.306 120.400 -0.026 0.000 2.676 102 D HA 0.291 4.931 4.640 -0.000 0.000 0.239 102 D C -0.256 176.016 176.300 -0.046 0.000 1.213 102 D CA -0.176 53.806 54.000 -0.031 0.000 0.835 102 D CB 0.051 40.834 40.800 -0.029 0.000 1.009 102 D HN 0.029 nan 8.370 nan 0.000 0.479 103 A N 0.116 122.904 122.820 -0.052 0.000 2.355 103 A HA 0.366 4.686 4.320 -0.000 0.000 0.317 103 A C 0.267 177.805 177.584 -0.078 0.000 1.094 103 A CA -0.706 51.279 52.037 -0.087 0.000 0.764 103 A CB 1.538 20.476 19.000 -0.104 0.000 1.230 103 A HN -0.131 nan 8.150 nan 0.000 0.448 104 D N -0.117 120.211 120.400 -0.119 0.000 2.123 104 D HA 0.032 4.672 4.640 -0.000 0.000 0.196 104 D C 0.156 176.501 176.300 0.074 0.000 0.992 104 D CA 3.166 57.140 54.000 -0.043 0.000 0.833 104 D CB -0.138 40.626 40.800 -0.061 0.000 0.954 104 D HN 0.670 nan 8.370 nan 0.000 0.455 105 Y N -4.225 116.056 120.300 -0.032 0.000 2.713 105 Y HA 0.513 5.063 4.550 -0.000 0.000 0.335 105 Y C -1.579 174.285 175.900 -0.061 0.000 1.222 105 Y CA -1.560 56.515 58.100 -0.043 0.000 1.061 105 Y CB 0.838 39.274 38.460 -0.041 0.000 1.314 105 Y HN -0.363 nan 8.280 nan 0.000 0.453 106 V N 2.409 122.427 119.914 0.172 0.000 2.370 106 V HA 0.458 4.578 4.120 -0.000 0.000 0.283 106 V C -0.390 175.722 176.094 0.031 0.000 1.023 106 V CA -0.737 61.584 62.300 0.035 0.000 0.857 106 V CB 1.111 32.919 31.823 -0.026 0.000 0.985 106 V HN 0.720 nan 8.190 nan 0.000 0.443 107 K N 3.808 124.210 120.400 0.003 0.000 2.221 107 K HA 0.703 5.023 4.320 -0.000 0.000 0.258 107 K C -1.302 175.213 176.600 -0.142 0.000 0.944 107 K CA -0.563 55.691 56.287 -0.055 0.000 0.823 107 K CB 1.990 34.542 32.500 0.087 0.000 1.113 107 K HN 0.469 nan 8.250 nan 0.000 0.431 108 V N 6.153 125.903 119.914 -0.273 0.000 2.350 108 V HA 0.319 4.439 4.120 -0.000 0.000 0.276 108 V C -0.127 175.963 176.094 -0.007 0.000 1.028 108 V CA -0.767 61.439 62.300 -0.157 0.000 0.860 108 V CB 0.909 32.601 31.823 -0.218 0.000 0.990 108 V HN 0.689 nan 8.190 nan 0.000 0.453 109 L N 3.734 124.968 121.223 0.019 0.000 2.343 109 L HA 0.679 5.019 4.340 -0.000 0.000 0.275 109 L C 0.936 177.844 176.870 0.062 0.000 1.056 109 L CA -0.455 54.412 54.840 0.045 0.000 0.804 109 L CB 1.455 43.529 42.059 0.025 0.000 1.203 109 L HN 0.727 nan 8.230 nan 0.000 0.440 110 G N 1.636 110.476 108.800 0.068 0.000 2.922 110 G HA2 0.562 4.522 3.960 -0.000 0.000 0.335 110 G HA3 0.562 4.522 3.960 -0.000 0.000 0.335 110 G C -0.430 174.496 174.900 0.044 0.000 1.016 110 G CA -0.143 44.996 45.100 0.064 0.000 1.306 110 G HN 0.652 nan 8.290 nan 0.000 0.465 111 A N 1.778 124.620 122.820 0.037 0.000 2.340 111 A HA 0.973 5.293 4.320 -0.000 0.000 0.297 111 A C 0.529 178.128 177.584 0.025 0.000 1.195 111 A CA 0.082 52.135 52.037 0.027 0.000 0.769 111 A CB 0.863 19.875 19.000 0.020 0.000 1.163 111 A HN 2.184 nan 8.150 nan 0.000 0.472 112 G N 1.432 110.246 108.800 0.024 0.000 2.373 112 G HA2 0.139 4.099 3.960 -0.000 0.000 0.634 112 G HA3 0.139 4.099 3.960 -0.000 0.000 0.634 112 G C -0.813 174.102 174.900 0.026 0.000 1.267 112 G CA -0.698 44.416 45.100 0.022 0.000 1.008 112 G HN 0.933 nan 8.290 nan 0.000 0.497 113 Q N -1.411 118.404 119.800 0.025 0.000 2.193 113 Q HA 0.646 4.986 4.340 -0.000 0.000 0.246 113 Q C -0.166 175.857 176.000 0.039 0.000 0.959 113 Q CA -0.790 55.028 55.803 0.025 0.000 0.904 113 Q CB 2.349 31.096 28.738 0.014 0.000 1.238 113 Q HN 0.911 nan 8.270 nan 0.000 0.469 114 V N 0.663 120.600 119.914 0.039 0.000 2.320 114 V HA 0.337 4.457 4.120 -0.000 0.000 0.268 114 V C -0.149 175.968 176.094 0.040 0.000 1.021 114 V CA -0.721 61.619 62.300 0.066 0.000 0.813 114 V CB 0.587 32.452 31.823 0.070 0.000 1.054 114 V HN 0.697 nan 8.190 nan 0.000 0.444 115 R N 2.219 122.722 120.500 0.005 0.000 2.823 115 R HA 0.356 4.696 4.340 -0.000 0.000 0.250 115 R C -0.074 175.952 176.300 -0.457 0.000 1.332 115 R CA 0.097 56.089 56.100 -0.180 0.000 1.259 115 R CB -0.162 30.004 30.300 -0.223 0.000 1.225 115 R HN 0.731 nan 8.270 nan 0.000 0.545 116 H N -0.111 119.000 119.070 0.069 0.000 2.990 116 H HA 0.083 4.639 4.556 -0.000 0.000 0.336 116 H C -0.755 174.639 175.328 0.110 0.000 1.306 116 H CA -0.997 55.122 56.048 0.118 0.000 1.118 116 H CB 1.453 31.320 29.762 0.174 0.000 1.856 116 H HN 0.217 nan 8.280 nan 0.000 0.538 117 E N 2.188 122.552 120.200 0.273 0.000 2.105 117 E HA 0.455 4.804 4.350 -0.000 0.000 0.285 117 E C -0.822 175.897 176.600 0.198 0.000 1.055 117 E CA -0.361 56.133 56.400 0.158 0.000 0.843 117 E CB 0.763 30.513 29.700 0.084 0.000 1.067 117 E HN 0.249 nan 8.360 nan 0.000 0.398 118 L N 3.133 124.443 121.223 0.145 0.000 2.365 118 L HA 0.373 4.713 4.340 -0.000 0.000 0.273 118 L C -0.408 176.511 176.870 0.082 0.000 1.000 118 L CA -0.934 53.990 54.840 0.140 0.000 0.819 118 L CB 2.382 44.521 42.059 0.133 0.000 1.284 118 L HN 0.565 nan 8.230 nan 0.000 0.418 119 T N 4.051 118.657 114.554 0.087 0.000 3.149 119 T HA 0.458 4.808 4.350 -0.000 0.000 0.373 119 T C -0.043 174.703 174.700 0.076 0.000 1.364 119 T CA -0.359 61.773 62.100 0.053 0.000 1.110 119 T CB -0.072 68.824 68.868 0.047 0.000 1.127 119 T HN 0.247 nan 8.240 nan 0.000 0.576 120 L N 3.360 124.630 121.223 0.078 0.000 2.326 120 L HA 0.556 4.895 4.340 -0.000 0.000 0.278 120 L C 0.007 177.036 176.870 0.265 0.000 1.092 120 L CA -0.594 54.358 54.840 0.186 0.000 0.810 120 L CB 0.901 43.140 42.059 0.299 0.000 1.153 120 L HN 0.449 nan 8.230 nan 0.000 0.439 121 I N 3.278 124.023 120.570 0.291 0.000 2.410 121 I HA 0.675 4.845 4.170 -0.000 0.000 0.286 121 I C -0.227 176.028 176.117 0.231 0.000 1.009 121 I CA -0.192 61.274 61.300 0.277 0.000 1.111 121 I CB 1.713 39.796 38.000 0.139 0.000 1.262 121 I HN 0.722 nan 8.210 nan 0.000 0.443 122 A N 4.395 127.358 122.820 0.238 0.000 2.599 122 A HA 0.439 4.758 4.320 -0.000 0.000 0.290 122 A C -0.182 177.352 177.584 -0.083 0.000 1.101 122 A CA -0.579 51.395 52.037 -0.104 0.000 0.674 122 A CB 1.330 20.009 19.000 -0.534 0.000 1.277 122 A HN 0.614 nan 8.150 nan 0.000 0.419 123 D N 0.127 120.463 120.400 -0.107 0.000 2.219 123 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 123 D C -0.358 175.855 176.300 -0.144 0.000 0.970 123 D CA 1.759 55.717 54.000 -0.070 0.000 0.851 123 D CB 0.343 41.146 40.800 0.005 0.000 0.943 123 D HN 0.509 nan 8.370 nan 0.000 0.488 124 D N -1.661 118.591 120.400 -0.246 0.000 2.736 124 D HA 0.326 4.966 4.640 -0.000 0.000 0.223 124 D C -1.570 174.500 176.300 -0.382 0.000 1.231 124 D CA -0.547 53.336 54.000 -0.194 0.000 0.818 124 D CB 1.277 41.990 40.800 -0.143 0.000 1.587 124 D HN -0.268 nan 8.370 nan 0.000 0.463 125 F N 0.528 120.485 119.950 0.011 0.000 2.599 125 F HA 0.459 4.986 4.527 -0.000 0.000 0.311 125 F C 0.761 176.572 175.800 0.018 0.000 1.076 125 F CA -0.707 57.305 58.000 0.020 0.000 0.937 125 F CB 2.076 41.083 39.000 0.013 0.000 1.282 125 F HN 0.191 nan 8.300 nan 0.000 0.460 126 S N -0.174 115.655 115.700 0.216 0.000 2.693 126 S HA 0.268 4.738 4.470 -0.000 0.000 0.276 126 S C 0.863 175.532 174.600 0.115 0.000 1.192 126 S CA -0.581 57.696 58.200 0.128 0.000 0.994 126 S CB 1.586 64.841 63.200 0.091 0.000 1.012 126 S HN 0.853 nan 8.310 nan 0.000 0.550 127 E N 1.124 121.368 120.200 0.073 0.000 2.110 127 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 127 E C 1.857 178.485 176.600 0.046 0.000 0.988 127 E CA 1.294 57.724 56.400 0.050 0.000 0.804 127 E CB -0.875 28.846 29.700 0.035 0.000 0.745 127 E HN 0.904 nan 8.360 nan 0.000 0.458 128 G N 0.395 109.227 108.800 0.052 0.000 2.421 128 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 128 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 128 G C 1.610 176.546 174.900 0.060 0.000 1.143 128 G CA 0.659 45.787 45.100 0.047 0.000 0.784 128 G HN 0.380 nan 8.290 nan 0.000 0.541 129 A N 0.944 123.821 122.820 0.094 0.000 1.902 129 A HA 0.014 4.333 4.320 -0.000 0.000 0.217 129 A C 2.421 180.058 177.584 0.088 0.000 1.181 129 A CA 1.572 53.690 52.037 0.135 0.000 0.623 129 A CB -0.340 18.813 19.000 0.254 0.000 0.818 129 A HN 0.350 nan 8.150 nan 0.000 0.443 130 R N -0.423 120.105 120.500 0.047 0.000 2.075 130 R HA -0.117 4.223 4.340 -0.000 0.000 0.230 130 R C 2.235 178.521 176.300 -0.023 0.000 1.140 130 R CA 1.611 57.688 56.100 -0.039 0.000 0.928 130 R CB -0.517 29.755 30.300 -0.046 0.000 0.834 130 R HN 0.659 nan 8.270 nan 0.000 0.429 131 E N 0.865 121.063 120.200 -0.003 0.000 2.068 131 E HA -0.277 4.073 4.350 -0.000 0.000 0.207 131 E C 1.991 178.593 176.600 0.004 0.000 1.032 131 E CA 1.727 58.127 56.400 -0.000 0.000 0.839 131 E CB -0.108 29.597 29.700 0.008 0.000 0.758 131 E HN 0.282 nan 8.360 nan 0.000 0.457 132 K N 0.305 120.715 120.400 0.016 0.000 2.103 132 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 132 K C 2.195 178.807 176.600 0.022 0.000 1.048 132 K CA 1.254 57.554 56.287 0.022 0.000 0.930 132 K CB -0.071 32.450 32.500 0.033 0.000 0.716 132 K HN 0.026 nan 8.250 nan 0.000 0.444 133 V N 1.421 121.345 119.914 0.016 0.000 2.323 133 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 133 V C 1.912 178.007 176.094 0.000 0.000 1.041 133 V CA 1.646 63.954 62.300 0.014 0.000 1.025 133 V CB -0.356 31.464 31.823 -0.005 0.000 0.656 133 V HN 0.300 nan 8.190 nan 0.000 0.451 134 E N 0.575 120.763 120.200 -0.019 0.000 2.110 134 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 134 E C 2.210 178.806 176.600 -0.007 0.000 0.988 134 E CA 1.148 57.536 56.400 -0.020 0.000 0.804 134 E CB -0.449 29.232 29.700 -0.031 0.000 0.745 134 E HN 0.628 nan 8.360 nan 0.000 0.458 135 G N 0.380 109.179 108.800 -0.002 0.000 2.625 135 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.214 135 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.214 135 G C 1.166 176.069 174.900 0.004 0.000 1.132 135 G CA 0.602 45.702 45.100 0.001 0.000 0.782 135 G HN 0.285 nan 8.290 nan 0.000 0.538 136 A N -0.481 122.345 122.820 0.011 0.000 2.465 136 A HA 0.560 4.880 4.320 -0.000 0.000 0.255 136 A C 1.459 179.055 177.584 0.021 0.000 1.274 136 A CA 0.794 52.842 52.037 0.017 0.000 0.920 136 A CB -0.172 18.848 19.000 0.033 0.000 1.033 136 A HN 1.477 nan 8.150 nan 0.000 0.516 137 G N -0.906 107.901 108.800 0.011 0.000 2.368 137 G HA2 0.271 4.231 3.960 -0.000 0.000 0.290 137 G HA3 0.271 4.231 3.960 -0.000 0.000 0.290 137 G C 0.344 175.252 174.900 0.014 0.000 1.098 137 G CA 0.296 45.401 45.100 0.008 0.000 1.073 137 G HN 1.619 nan 8.290 nan 0.000 0.511 138 G N -1.102 107.702 108.800 0.007 0.000 2.684 138 G HA2 0.992 4.952 3.960 -0.000 0.000 0.290 138 G HA3 0.992 4.952 3.960 -0.000 0.000 0.290 138 G C -0.247 174.639 174.900 -0.022 0.000 1.425 138 G CA 0.561 45.666 45.100 0.007 0.000 0.822 138 G HN 1.690 nan 8.290 nan 0.000 0.482 139 S N -1.632 114.049 115.700 -0.032 0.000 2.689 139 S HA 0.828 5.298 4.470 -0.000 0.000 0.306 139 S C -1.073 173.454 174.600 -0.121 0.000 1.104 139 S CA -0.838 57.321 58.200 -0.069 0.000 0.973 139 S CB 2.096 65.266 63.200 -0.051 0.000 1.121 139 S HN 0.907 nan 8.310 nan 0.000 0.523 140 V N 1.403 121.195 119.914 -0.203 0.000 2.525 140 V HA 0.450 4.570 4.120 -0.000 0.000 0.299 140 V C -0.882 175.050 176.094 -0.271 0.000 1.034 140 V CA -0.498 61.566 62.300 -0.392 0.000 0.863 140 V CB 1.473 32.844 31.823 -0.754 0.000 0.999 140 V HN 0.984 nan 8.190 nan 0.000 0.423 141 E N 4.148 124.269 120.200 -0.133 0.000 2.113 141 E HA 0.415 4.765 4.350 -0.000 0.000 0.273 141 E C -1.005 175.666 176.600 0.119 0.000 0.924 141 E CA -0.850 55.545 56.400 -0.008 0.000 0.764 141 E CB 2.240 31.955 29.700 0.026 0.000 1.104 141 E HN 0.375 nan 8.360 nan 0.000 0.406 142 L N 3.242 124.530 121.223 0.108 0.000 2.331 142 L HA 0.158 4.498 4.340 -0.000 0.000 0.278 142 L C 0.194 177.128 176.870 0.108 0.000 1.106 142 L CA 0.382 55.330 54.840 0.180 0.000 0.824 142 L CB 0.966 43.098 42.059 0.123 0.000 1.142 142 L HN 0.498 nan 8.230 nan 0.000 0.443 143 T N 2.439 117.054 114.554 0.102 0.000 2.701 143 T HA 0.025 4.375 4.350 -0.000 0.000 0.303 143 T C 0.761 175.481 174.700 0.033 0.000 1.030 143 T CA -0.146 61.989 62.100 0.058 0.000 1.010 143 T CB 0.277 69.172 68.868 0.045 0.000 1.007 143 T HN 0.611 nan 8.240 nan 0.000 0.532 144 D N -0.224 120.190 120.400 0.024 0.000 2.219 144 D HA -0.019 4.621 4.640 -0.000 0.000 0.205 144 D C 1.932 178.235 176.300 0.006 0.000 0.970 144 D CA 0.403 54.411 54.000 0.014 0.000 0.851 144 D CB -0.128 40.680 40.800 0.014 0.000 0.943 144 D HN 0.317 nan 8.370 nan 0.000 0.488 145 L N 0.302 121.528 121.223 0.006 0.000 2.109 145 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 145 L C 2.123 178.971 176.870 -0.036 0.000 1.086 145 L CA 1.038 55.874 54.840 -0.007 0.000 0.760 145 L CB -0.312 41.751 42.059 0.007 0.000 0.910 145 L HN 0.129 nan 8.230 nan 0.000 0.437 146 G N -0.826 107.958 108.800 -0.028 0.000 2.653 146 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.212 146 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.212 146 G C 0.915 175.795 174.900 -0.033 0.000 1.138 146 G CA 0.047 45.120 45.100 -0.044 0.000 0.782 146 G HN 0.490 nan 8.290 nan 0.000 0.535 147 E N 0.191 120.377 120.200 -0.023 0.000 2.321 147 E HA 0.047 4.397 4.350 -0.000 0.000 0.189 147 E C 1.250 177.834 176.600 -0.027 0.000 1.125 147 E CA -0.085 56.305 56.400 -0.017 0.000 1.005 147 E CB 0.122 29.818 29.700 -0.007 0.000 1.140 147 E HN 0.611 nan 8.360 nan 0.000 0.457 148 E N 0.534 120.704 120.200 -0.050 0.000 2.385 148 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 148 E C 0.345 176.918 176.600 -0.045 0.000 1.013 148 E CA 0.059 56.427 56.400 -0.054 0.000 0.866 148 E CB 0.262 29.906 29.700 -0.094 0.000 0.832 148 E HN 0.072 nan 8.360 nan 0.000 0.500 149 R N 2.301 122.776 120.500 -0.042 0.000 2.605 149 R HA 0.128 4.468 4.340 -0.000 0.000 0.271 149 R C 0.015 176.306 176.300 -0.014 0.000 1.418 149 R CA 0.375 56.459 56.100 -0.028 0.000 1.102 149 R CB -0.085 30.203 30.300 -0.021 0.000 1.131 149 R HN 0.153 nan 8.270 nan 0.000 0.554 150 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 150 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481