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 3ccj_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 0.000 174.699 174.700 -0.001 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 2 S N 2.227 117.928 115.700 0.001 0.000 2.661 2 S HA 0.474 4.944 4.470 -0.000 0.000 0.265 2 S C 1.528 176.129 174.600 0.002 0.000 1.225 2 S CA -0.712 57.489 58.200 0.002 0.000 0.986 2 S CB 1.447 64.650 63.200 0.006 0.000 1.008 2 S HN 0.750 nan 8.310 nan 0.000 0.565 3 K N 0.726 121.128 120.400 0.004 0.000 2.026 3 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 3 K C 2.105 178.709 176.600 0.007 0.000 1.048 3 K CA 1.287 57.577 56.287 0.003 0.000 0.929 3 K CB -0.380 32.125 32.500 0.008 0.000 0.713 3 K HN 0.611 nan 8.250 nan 0.000 0.439 4 K N 0.670 121.083 120.400 0.022 0.000 2.044 4 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 4 K C 2.161 178.777 176.600 0.026 0.000 1.049 4 K CA 1.750 58.062 56.287 0.042 0.000 0.927 4 K CB -0.146 32.380 32.500 0.044 0.000 0.713 4 K HN -0.036 nan 8.250 nan 0.000 0.443 5 K N 1.396 121.804 120.400 0.014 0.000 2.113 5 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 5 K C 1.602 178.197 176.600 -0.009 0.000 1.047 5 K CA 1.587 57.878 56.287 0.006 0.000 0.928 5 K CB -0.038 32.465 32.500 0.004 0.000 0.716 5 K HN 0.096 nan 8.250 nan 0.000 0.446 6 R N -0.117 120.371 120.500 -0.019 0.000 2.310 6 R HA 0.067 4.407 4.340 -0.000 0.000 0.202 6 R C 1.666 177.920 176.300 -0.077 0.000 0.933 6 R CA 0.177 56.254 56.100 -0.037 0.000 1.054 6 R CB 0.123 30.405 30.300 -0.030 0.000 0.985 6 R HN 0.252 nan 8.270 nan 0.000 0.489 7 Q N 0.623 120.359 119.800 -0.106 0.000 2.291 7 Q HA -0.041 4.299 4.340 -0.000 0.000 0.205 7 Q C 0.414 176.196 176.000 -0.363 0.000 0.970 7 Q CA 0.755 56.392 55.803 -0.278 0.000 0.876 7 Q CB 0.044 28.586 28.738 -0.326 0.000 0.935 7 Q HN 0.084 nan 8.270 nan 0.000 0.455 8 R N 0.676 121.077 120.500 -0.165 0.000 2.435 8 R HA 0.125 4.465 4.340 -0.000 0.000 0.325 8 R C 0.857 177.107 176.300 -0.083 0.000 1.149 8 R CA 0.848 56.891 56.100 -0.094 0.000 0.995 8 R CB -0.445 29.842 30.300 -0.021 0.000 1.008 8 R HN 0.464 nan 8.270 nan 0.000 0.470 9 G N 0.412 109.156 108.800 -0.093 0.000 2.901 9 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.194 9 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.194 9 G C 0.967 175.825 174.900 -0.069 0.000 1.020 9 G CA 0.174 45.239 45.100 -0.059 0.000 0.787 9 G HN 0.492 nan 8.290 nan 0.000 0.477 10 S N 0.971 116.592 115.700 -0.133 0.000 2.402 10 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 10 S C 1.794 176.372 174.600 -0.037 0.000 1.030 10 S CA 2.104 60.236 58.200 -0.113 0.000 1.003 10 S CB -0.092 62.981 63.200 -0.212 0.000 0.813 10 S HN 1.766 nan 8.310 nan 0.000 0.477 11 R N 0.030 120.531 120.500 0.000 0.000 1.364 11 R HA -0.268 4.072 4.340 -0.000 0.000 0.054 11 R C 1.289 177.702 176.300 0.187 0.000 0.950 11 R CA 2.456 58.608 56.100 0.087 0.000 1.972 11 R CB -2.662 27.664 30.300 0.044 0.000 0.282 11 R HN 0.700 nan 8.270 nan 0.000 0.723 12 T N -2.212 112.432 114.554 0.149 0.000 3.105 12 T HA 0.203 4.553 4.350 -0.000 0.000 0.253 12 T C 0.385 175.229 174.700 0.241 0.000 1.047 12 T CA 0.446 62.656 62.100 0.182 0.000 0.944 12 T CB -0.335 68.608 68.868 0.124 0.000 1.016 12 T HN 0.591 nan 8.240 nan 0.000 0.544 13 H N 1.233 120.320 119.070 0.029 0.000 2.594 13 H HA -0.226 4.330 4.556 -0.000 0.000 0.316 13 H C 1.595 176.937 175.328 0.024 0.000 1.107 13 H CA 0.717 56.778 56.048 0.023 0.000 1.133 13 H CB -1.696 28.079 29.762 0.021 0.000 1.459 13 H HN 0.846 nan 8.280 nan 0.000 0.411 14 G N -1.301 107.554 108.800 0.093 0.000 2.184 14 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 14 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 14 G C 1.241 176.188 174.900 0.079 0.000 0.975 14 G CA 0.538 45.679 45.100 0.067 0.000 0.642 14 G HN 0.841 nan 8.290 nan 0.000 0.536 15 G N -0.145 108.717 108.800 0.103 0.000 2.848 15 G HA2 0.506 4.466 3.960 -0.000 0.000 0.208 15 G HA3 0.506 4.466 3.960 -0.000 0.000 0.208 15 G C 1.636 176.592 174.900 0.093 0.000 1.152 15 G CA 1.481 46.645 45.100 0.108 0.000 0.789 15 G HN 2.081 nan 8.290 nan 0.000 0.531 16 G N -0.248 108.596 108.800 0.073 0.000 2.498 16 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.245 16 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.245 16 G C 0.455 175.392 174.900 0.061 0.000 1.204 16 G CA 0.197 45.329 45.100 0.054 0.000 0.933 16 G HN 1.149 nan 8.290 nan 0.000 0.574 17 S N 0.797 116.526 115.700 0.049 0.000 2.558 17 S HA 0.209 4.679 4.470 -0.000 0.000 0.288 17 S C 1.817 176.485 174.600 0.113 0.000 1.318 17 S CA 0.933 59.182 58.200 0.081 0.000 1.056 17 S CB 0.384 63.615 63.200 0.052 0.000 0.853 17 S HN 1.646 nan 8.310 nan 0.000 0.505 18 H N 4.430 123.502 119.070 0.002 0.000 2.489 18 H HA 0.041 4.597 4.556 -0.000 0.000 0.293 18 H C 1.133 176.457 175.328 -0.007 0.000 1.066 18 H CA 1.626 57.679 56.048 0.008 0.000 1.305 18 H CB -0.162 29.607 29.762 0.012 0.000 1.386 18 H HN 0.678 nan 8.280 nan 0.000 0.551 19 K N 0.252 120.458 120.400 -0.324 0.000 2.555 19 K HA -0.024 4.296 4.320 -0.000 0.000 0.193 19 K C 0.939 177.399 176.600 -0.234 0.000 1.032 19 K CA 0.402 56.458 56.287 -0.385 0.000 1.004 19 K CB 0.230 32.627 32.500 -0.170 0.000 0.804 19 K HN 0.326 nan 8.250 nan 0.000 0.496 20 N N 0.869 119.461 118.700 -0.180 0.000 2.202 20 N HA -0.009 4.731 4.740 -0.000 0.000 0.191 20 N C 0.019 175.455 175.510 -0.123 0.000 1.054 20 N CA 0.638 53.537 53.050 -0.251 0.000 0.877 20 N CB 0.047 38.406 38.487 -0.213 0.000 1.057 20 N HN -0.081 nan 8.380 nan 0.000 0.456 21 R N 1.908 122.465 120.500 0.095 0.000 3.853 21 R HA 0.032 4.372 4.340 -0.000 0.000 0.169 21 R C 0.269 176.624 176.300 0.091 0.000 1.823 21 R CA 0.336 56.565 56.100 0.216 0.000 1.283 21 R CB -0.250 30.120 30.300 0.117 0.000 1.323 21 R HN 0.267 nan 8.270 nan 0.000 0.741 22 R N -0.355 120.201 120.500 0.093 0.000 2.449 22 R HA 0.335 4.675 4.340 -0.000 0.000 0.130 22 R C 1.169 177.497 176.300 0.046 0.000 1.404 22 R CA -0.360 55.758 56.100 0.029 0.000 1.271 22 R CB -0.129 30.163 30.300 -0.014 0.000 1.431 22 R HN 0.387 nan 8.270 nan 0.000 0.477 23 G N -0.521 108.298 108.800 0.032 0.000 2.525 23 G HA2 0.249 4.209 3.960 -0.000 0.000 0.276 23 G HA3 0.249 4.209 3.960 -0.000 0.000 0.276 23 G C 0.565 175.492 174.900 0.044 0.000 1.388 23 G CA 0.173 45.289 45.100 0.028 0.000 1.050 23 G HN 0.539 nan 8.290 nan 0.000 0.520 24 A N -1.031 121.807 122.820 0.029 0.000 2.225 24 A HA 0.128 4.448 4.320 -0.000 0.000 0.215 24 A C 2.361 179.973 177.584 0.047 0.000 1.164 24 A CA 1.885 53.941 52.037 0.031 0.000 0.710 24 A CB -0.688 18.325 19.000 0.023 0.000 0.780 24 A HN 0.930 nan 8.150 nan 0.000 0.473 25 G N -1.360 107.470 108.800 0.050 0.000 2.403 25 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 25 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 25 G C 1.530 176.488 174.900 0.096 0.000 1.154 25 G CA 1.069 46.197 45.100 0.047 0.000 0.784 25 G HN 0.661 nan 8.290 nan 0.000 0.538 26 H N 1.560 120.624 119.070 -0.011 0.000 2.421 26 H HA 0.050 4.605 4.556 -0.000 0.000 0.298 26 H C 2.492 177.822 175.328 0.003 0.000 1.087 26 H CA 1.189 57.231 56.048 -0.009 0.000 1.330 26 H CB -0.025 29.729 29.762 -0.014 0.000 1.388 26 H HN 0.328 nan 8.280 nan 0.000 0.526 27 R N -0.973 119.575 120.500 0.081 0.000 2.275 27 R HA 0.117 4.457 4.340 -0.000 0.000 0.199 27 R C 1.349 177.689 176.300 0.065 0.000 0.989 27 R CA 0.633 56.735 56.100 0.003 0.000 1.016 27 R CB 0.383 30.669 30.300 -0.024 0.000 0.918 27 R HN 0.438 nan 8.270 nan 0.000 0.473 28 G N 0.512 109.367 108.800 0.091 0.000 2.141 28 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.242 28 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.242 28 G C 0.320 175.315 174.900 0.159 0.000 0.982 28 G CA -0.127 45.048 45.100 0.124 0.000 0.662 28 G HN 0.796 nan 8.290 nan 0.000 0.527 29 G N -1.636 107.221 108.800 0.097 0.000 2.335 29 G HA2 0.374 4.334 3.960 -0.000 0.000 0.592 29 G HA3 0.374 4.334 3.960 -0.000 0.000 0.592 29 G C -0.564 174.371 174.900 0.059 0.000 1.442 29 G CA -0.218 44.934 45.100 0.087 0.000 0.976 29 G HN 0.673 nan 8.290 nan 0.000 0.652 30 R N 0.568 121.094 120.500 0.042 0.000 2.340 30 R HA 0.523 4.863 4.340 -0.000 0.000 0.300 30 R C 1.345 177.662 176.300 0.028 0.000 1.069 30 R CA 1.052 57.169 56.100 0.028 0.000 0.984 30 R CB 0.959 31.271 30.300 0.020 0.000 1.003 30 R HN 2.197 nan 8.270 nan 0.000 0.459 31 G N 3.129 111.942 108.800 0.023 0.000 2.574 31 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.282 31 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.282 31 G C 0.010 174.931 174.900 0.035 0.000 1.257 31 G CA 0.309 45.424 45.100 0.024 0.000 0.956 31 G HN 0.693 nan 8.290 nan 0.000 0.560 32 D N 1.991 122.414 120.400 0.038 0.000 2.368 32 D HA 0.423 5.063 4.640 -0.000 0.000 0.250 32 D C 1.585 177.882 176.300 -0.005 0.000 1.142 32 D CA 1.256 55.287 54.000 0.052 0.000 0.925 32 D CB -0.617 40.217 40.800 0.056 0.000 0.896 32 D HN 0.923 nan 8.370 nan 0.000 0.525 33 A N -0.191 122.633 122.820 0.007 0.000 2.577 33 A HA 0.357 4.677 4.320 -0.000 0.000 0.233 33 A C 1.807 179.346 177.584 -0.075 0.000 1.076 33 A CA 0.529 52.567 52.037 0.001 0.000 0.767 33 A CB -0.195 18.843 19.000 0.063 0.000 1.017 33 A HN 0.466 nan 8.150 nan 0.000 0.511 34 G N 0.848 109.599 108.800 -0.081 0.000 2.309 34 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.286 34 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.286 34 G C 0.678 175.339 174.900 -0.399 0.000 1.002 34 G CA 1.228 46.145 45.100 -0.305 0.000 0.786 34 G HN 1.607 nan 8.290 nan 0.000 0.511 35 R N 0.189 120.467 120.500 -0.370 0.000 2.395 35 R HA 0.136 4.476 4.340 -0.000 0.000 0.203 35 R C 1.333 177.396 176.300 -0.395 0.000 1.076 35 R CA 1.707 57.388 56.100 -0.698 0.000 1.059 35 R CB -0.115 29.619 30.300 -0.944 0.000 0.860 35 R HN 0.520 nan 8.270 nan 0.000 0.476 36 D N -2.278 118.020 120.400 -0.171 0.000 2.292 36 D HA 0.047 4.687 4.640 -0.000 0.000 0.322 36 D C 0.493 176.817 176.300 0.040 0.000 1.087 36 D CA -0.278 53.705 54.000 -0.029 0.000 0.857 36 D CB 0.131 40.901 40.800 -0.050 0.000 1.445 36 D HN -0.035 nan 8.370 nan 0.000 0.528 37 K N 1.130 121.539 120.400 0.016 0.000 3.257 37 K HA 0.106 4.426 4.320 -0.000 0.000 0.185 37 K C 2.128 178.861 176.600 0.222 0.000 1.120 37 K CA 0.593 56.948 56.287 0.113 0.000 1.419 37 K CB -0.987 31.627 32.500 0.190 0.000 1.952 37 K HN 0.221 nan 8.250 nan 0.000 0.477 38 H N 1.037 120.208 119.070 0.169 0.000 2.428 38 H HA 0.107 4.663 4.556 -0.000 0.000 0.296 38 H C 0.362 175.804 175.328 0.190 0.000 1.062 38 H CA 0.966 57.128 56.048 0.190 0.000 1.350 38 H CB -0.039 29.790 29.762 0.112 0.000 1.403 38 H HN 0.338 nan 8.280 nan 0.000 0.533 39 E N 1.102 121.105 120.200 -0.329 0.000 2.423 39 E HA 0.076 4.425 4.350 -0.000 0.000 0.198 39 E C 0.730 177.300 176.600 -0.050 0.000 1.038 39 E CA -0.426 55.890 56.400 -0.140 0.000 1.011 39 E CB -0.121 29.471 29.700 -0.179 0.000 1.118 39 E HN 0.499 nan 8.360 nan 0.000 0.451 40 F N 0.047 119.982 119.950 -0.025 0.000 2.307 40 F HA -0.138 4.388 4.527 -0.000 0.000 0.301 40 F C 0.994 176.830 175.800 0.060 0.000 1.076 40 F CA 0.562 58.529 58.000 -0.055 0.000 1.383 40 F CB -0.762 38.151 39.000 -0.145 0.000 1.055 40 F HN 0.029 nan 8.300 nan 0.000 0.526 41 H N 3.108 121.727 119.070 -0.752 0.000 3.248 41 H HA -0.027 4.529 4.556 -0.000 0.000 0.258 41 H C -0.050 175.197 175.328 -0.135 0.000 0.923 41 H CA 0.879 56.621 56.048 -0.510 0.000 1.416 41 H CB -0.836 28.596 29.762 -0.550 0.000 1.523 41 H HN 0.479 nan 8.280 nan 0.000 0.528 42 N N 2.516 121.235 118.700 0.031 0.000 2.643 42 N HA -0.183 4.556 4.740 -0.000 0.000 0.267 42 N C -1.379 174.032 175.510 -0.164 0.000 1.158 42 N CA 0.315 53.342 53.050 -0.039 0.000 0.684 42 N CB -1.183 37.250 38.487 -0.091 0.000 0.879 42 N HN 0.692 nan 8.380 nan 0.000 0.553 43 H N -0.378 118.708 119.070 0.026 0.000 3.277 43 H HA 0.217 4.773 4.556 -0.000 0.000 0.329 43 H C -0.731 174.613 175.328 0.026 0.000 1.034 43 H CA -0.746 55.314 56.048 0.020 0.000 1.530 43 H CB 0.927 30.702 29.762 0.021 0.000 1.837 43 H HN 0.297 nan 8.280 nan 0.000 0.493 44 E N 5.889 126.153 120.200 0.107 0.000 2.924 44 E HA -0.045 4.304 4.350 -0.000 0.000 0.236 44 E C -1.748 174.899 176.600 0.078 0.000 1.028 44 E CA -0.720 55.722 56.400 0.071 0.000 0.952 44 E CB 0.322 30.049 29.700 0.045 0.000 0.918 44 E HN 0.341 nan 8.360 nan 0.000 0.536 45 P HA -0.216 nan 4.420 nan 0.000 0.271 45 P C -0.480 176.839 177.300 0.032 0.000 1.164 45 P CA 0.726 63.853 63.100 0.046 0.000 0.758 45 P CB 0.390 32.108 31.700 0.029 0.000 0.769 46 L N 1.794 123.027 121.223 0.018 0.000 2.500 46 L HA 0.428 4.768 4.340 -0.000 0.000 0.272 46 L C 1.343 178.219 176.870 0.009 0.000 1.149 46 L CA 0.733 55.578 54.840 0.008 0.000 0.897 46 L CB -0.499 41.558 42.059 -0.004 0.000 1.178 46 L HN 0.757 nan 8.230 nan 0.000 0.473 47 G N 3.139 111.947 108.800 0.012 0.000 2.340 47 G HA2 0.173 4.133 3.960 -0.000 0.000 0.300 47 G HA3 0.173 4.133 3.960 -0.000 0.000 0.300 47 G C -1.739 173.171 174.900 0.016 0.000 1.488 47 G CA -1.006 44.101 45.100 0.013 0.000 0.878 47 G HN 0.393 nan 8.290 nan 0.000 0.618 48 K N 0.208 120.619 120.400 0.018 0.000 2.185 48 K HA 0.728 5.048 4.320 -0.000 0.000 0.269 48 K C -0.548 176.069 176.600 0.027 0.000 0.987 48 K CA -0.692 55.609 56.287 0.023 0.000 0.865 48 K CB 2.016 34.531 32.500 0.025 0.000 1.090 48 K HN 0.402 nan 8.250 nan 0.000 0.450 49 S N 1.481 117.199 115.700 0.030 0.000 2.571 49 S HA 0.682 5.152 4.470 -0.000 0.000 0.284 49 S C -0.263 174.363 174.600 0.044 0.000 1.128 49 S CA 0.314 58.534 58.200 0.034 0.000 0.970 49 S CB 1.076 64.289 63.200 0.023 0.000 1.039 49 S HN 0.959 nan 8.310 nan 0.000 0.485 50 G N 3.178 112.022 108.800 0.073 0.000 2.697 50 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.240 50 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.240 50 G C -0.655 174.360 174.900 0.191 0.000 1.346 50 G CA 0.318 45.487 45.100 0.114 0.000 0.887 50 G HN 1.789 nan 8.290 nan 0.000 0.569 51 F N -1.744 118.208 119.950 0.004 0.000 2.650 51 F HA 0.925 5.452 4.527 -0.000 0.000 0.320 51 F C -0.468 175.335 175.800 0.004 0.000 1.091 51 F CA -1.435 56.568 58.000 0.004 0.000 0.962 51 F CB 1.609 40.611 39.000 0.004 0.000 1.363 51 F HN 0.605 nan 8.300 nan 0.000 0.482 52 K N 1.595 122.051 120.400 0.094 0.000 2.371 52 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 52 K C -1.171 175.523 176.600 0.158 0.000 0.934 52 K CA -0.993 55.273 56.287 -0.036 0.000 0.798 52 K CB 2.752 35.253 32.500 0.002 0.000 1.204 52 K HN 0.631 nan 8.250 nan 0.000 0.427 53 R N 2.214 122.762 120.500 0.081 0.000 2.404 53 R HA 0.265 4.604 4.340 -0.000 0.000 0.291 53 R C -2.249 174.100 176.300 0.082 0.000 1.025 53 R CA -1.928 54.266 56.100 0.158 0.000 0.991 53 R CB 0.636 31.027 30.300 0.153 0.000 1.053 53 R HN 0.382 nan 8.270 nan 0.000 0.479 54 P HA -0.115 nan 4.420 nan 0.000 0.258 54 P C -0.133 177.189 177.300 0.036 0.000 1.187 54 P CA 0.473 63.602 63.100 0.049 0.000 0.767 54 P CB 0.598 32.325 31.700 0.044 0.000 0.770 55 Q N 3.286 123.100 119.800 0.024 0.000 2.207 55 Q HA -0.243 4.097 4.340 -0.000 0.000 0.215 55 Q C 1.585 177.595 176.000 0.017 0.000 1.006 55 Q CA 2.257 58.069 55.803 0.016 0.000 0.903 55 Q CB -0.435 28.308 28.738 0.009 0.000 0.947 55 Q HN 0.652 nan 8.270 nan 0.000 0.414 56 K N -0.084 120.327 120.400 0.019 0.000 2.589 56 K HA 0.039 4.359 4.320 -0.000 0.000 0.192 56 K C 0.930 177.544 176.600 0.023 0.000 1.029 56 K CA 0.639 56.937 56.287 0.018 0.000 1.031 56 K CB 0.433 32.943 32.500 0.016 0.000 0.821 56 K HN -0.005 nan 8.250 nan 0.000 0.502 57 V N 0.837 120.768 119.914 0.029 0.000 3.380 57 V HA 0.059 4.179 4.120 -0.000 0.000 0.307 57 V C 0.017 176.134 176.094 0.038 0.000 1.434 57 V CA -0.288 62.033 62.300 0.035 0.000 1.075 57 V CB -0.099 31.749 31.823 0.042 0.000 0.954 57 V HN 0.285 nan 8.190 nan 0.000 0.444 58 Q N 1.032 120.850 119.800 0.031 0.000 2.241 58 Q HA 0.469 4.809 4.340 -0.000 0.000 0.254 58 Q C -0.537 175.481 176.000 0.030 0.000 0.917 58 Q CA -0.163 55.657 55.803 0.027 0.000 0.919 58 Q CB 2.051 30.797 28.738 0.012 0.000 1.237 58 Q HN 0.464 nan 8.270 nan 0.000 0.434 59 E N 1.938 122.163 120.200 0.043 0.000 2.197 59 E HA 0.140 4.489 4.350 -0.000 0.000 0.281 59 E C -0.870 175.744 176.600 0.023 0.000 0.995 59 E CA -0.296 56.142 56.400 0.063 0.000 0.808 59 E CB 1.421 31.201 29.700 0.133 0.000 1.093 59 E HN 0.383 nan 8.360 nan 0.000 0.394 60 E N 2.481 122.671 120.200 -0.017 0.000 2.145 60 E HA 0.394 4.744 4.350 -0.000 0.000 0.262 60 E C -1.519 174.956 176.600 -0.208 0.000 0.883 60 E CA -0.614 55.736 56.400 -0.083 0.000 0.748 60 E CB 1.247 30.907 29.700 -0.066 0.000 1.140 60 E HN 0.541 nan 8.360 nan 0.000 0.417 61 A N 3.222 125.850 122.820 -0.320 0.000 2.309 61 A HA 0.637 4.957 4.320 -0.000 0.000 0.298 61 A C -0.154 177.191 177.584 -0.399 0.000 1.165 61 A CA -0.297 51.349 52.037 -0.652 0.000 0.821 61 A CB 1.085 19.583 19.000 -0.837 0.000 1.102 61 A HN 0.620 nan 8.150 nan 0.000 0.500 62 A N 3.035 125.618 122.820 -0.394 0.000 2.343 62 A HA 0.566 4.885 4.320 -0.000 0.000 0.305 62 A C 0.713 178.178 177.584 -0.199 0.000 1.308 62 A CA 0.121 52.023 52.037 -0.225 0.000 0.949 62 A CB -0.718 18.180 19.000 -0.170 0.000 1.148 62 A HN 1.183 nan 8.150 nan 0.000 0.545 63 T N 0.491 114.958 114.554 -0.146 0.000 2.928 63 T HA 0.711 5.061 4.350 -0.000 0.000 0.284 63 T C -0.186 174.472 174.700 -0.070 0.000 1.008 63 T CA -0.620 61.417 62.100 -0.105 0.000 1.057 63 T CB 1.304 70.124 68.868 -0.080 0.000 1.018 63 T HN 0.725 nan 8.240 nan 0.000 0.493 64 I N 0.943 121.481 120.570 -0.053 0.000 2.680 64 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 64 I C -1.663 174.451 176.117 -0.005 0.000 1.244 64 I CA -0.832 60.450 61.300 -0.029 0.000 1.042 64 I CB 2.129 40.111 38.000 -0.030 0.000 1.277 64 I HN 0.593 nan 8.210 nan 0.000 0.423 65 D N 5.502 125.905 120.400 0.005 0.000 2.304 65 D HA 0.158 4.798 4.640 -0.000 0.000 0.250 65 D C 1.405 177.727 176.300 0.037 0.000 1.107 65 D CA -0.147 53.866 54.000 0.022 0.000 0.885 65 D CB 2.149 42.959 40.800 0.017 0.000 1.192 65 D HN 0.428 nan 8.370 nan 0.000 0.436 66 V N 2.304 122.251 119.914 0.056 0.000 2.546 66 V HA -0.261 3.859 4.120 -0.000 0.000 0.254 66 V C 2.126 178.257 176.094 0.060 0.000 1.076 66 V CA 1.768 64.111 62.300 0.072 0.000 1.087 66 V CB -0.656 31.216 31.823 0.081 0.000 0.674 66 V HN 0.571 nan 8.190 nan 0.000 0.470 67 R N 0.988 121.516 120.500 0.046 0.000 2.081 67 R HA -0.219 4.120 4.340 -0.000 0.000 0.235 67 R C 2.457 178.779 176.300 0.036 0.000 1.131 67 R CA 1.999 58.124 56.100 0.041 0.000 0.960 67 R CB -0.473 29.845 30.300 0.029 0.000 0.856 67 R HN 0.750 nan 8.270 nan 0.000 0.436 68 E N 0.455 120.670 120.200 0.025 0.000 2.110 68 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 68 E C 1.953 178.560 176.600 0.012 0.000 0.988 68 E CA 1.392 57.800 56.400 0.013 0.000 0.804 68 E CB -0.059 29.644 29.700 0.004 0.000 0.745 68 E HN 0.488 nan 8.360 nan 0.000 0.458 69 I N 0.759 121.344 120.570 0.024 0.000 2.110 69 I HA -0.228 3.941 4.170 -0.000 0.000 0.236 69 I C 2.318 178.448 176.117 0.022 0.000 1.068 69 I CA 1.544 62.857 61.300 0.021 0.000 1.333 69 I CB -0.394 37.635 38.000 0.048 0.000 1.054 69 I HN 0.100 nan 8.210 nan 0.000 0.402 70 D N 0.727 121.168 120.400 0.068 0.000 2.158 70 D HA -0.221 4.419 4.640 -0.000 0.000 0.197 70 D C 2.118 178.489 176.300 0.118 0.000 0.995 70 D CA 1.340 55.420 54.000 0.134 0.000 0.846 70 D CB 0.079 40.980 40.800 0.167 0.000 0.941 70 D HN 0.281 nan 8.370 nan 0.000 0.456 71 E N -0.568 119.673 120.200 0.067 0.000 2.077 71 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 71 E C 0.456 177.058 176.600 0.005 0.000 0.989 71 E CA 0.733 57.161 56.400 0.047 0.000 0.800 71 E CB 0.050 29.767 29.700 0.028 0.000 0.746 71 E HN 0.293 nan 8.360 nan 0.000 0.452 72 N N 0.715 119.398 118.700 -0.028 0.000 2.558 72 N HA -0.001 4.739 4.740 -0.000 0.000 0.281 72 N C 1.103 176.528 175.510 -0.141 0.000 1.219 72 N CA 0.085 53.094 53.050 -0.068 0.000 0.942 72 N CB 0.823 39.277 38.487 -0.055 0.000 1.241 72 N HN 0.065 nan 8.380 nan 0.000 0.511 73 V N -1.851 117.943 119.914 -0.201 0.000 2.346 73 V HA -0.133 3.987 4.120 -0.000 0.000 0.244 73 V C 2.375 178.182 176.094 -0.477 0.000 1.037 73 V CA 1.881 63.934 62.300 -0.411 0.000 1.029 73 V CB -1.482 30.015 31.823 -0.544 0.000 0.663 73 V HN 0.339 nan 8.190 nan 0.000 0.454 74 T N 0.032 114.406 114.554 -0.301 0.000 2.833 74 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 74 T C 1.839 176.442 174.700 -0.162 0.000 1.054 74 T CA 1.876 63.854 62.100 -0.202 0.000 1.135 74 T CB -0.772 68.043 68.868 -0.088 0.000 0.869 74 T HN 0.500 nan 8.240 nan 0.000 0.466 75 L N -0.254 120.884 121.223 -0.141 0.000 2.478 75 L HA 0.343 4.683 4.340 -0.000 0.000 0.223 75 L C 1.313 178.112 176.870 -0.119 0.000 1.140 75 L CA 0.422 55.200 54.840 -0.102 0.000 0.842 75 L CB -0.406 41.609 42.059 -0.074 0.000 0.953 75 L HN 0.227 nan 8.230 nan 0.000 0.452 76 L N 0.691 121.805 121.223 -0.182 0.000 2.956 76 L HA 0.311 4.651 4.340 -0.000 0.000 0.232 76 L C 1.418 178.164 176.870 -0.208 0.000 1.291 76 L CA -0.316 54.417 54.840 -0.178 0.000 1.122 76 L CB 0.674 42.622 42.059 -0.185 0.000 1.461 76 L HN 0.062 nan 8.230 nan 0.000 0.470 77 A N 0.240 122.973 122.820 -0.146 0.000 2.208 77 A HA 0.174 4.494 4.320 -0.000 0.000 0.209 77 A C 2.066 179.619 177.584 -0.051 0.000 1.161 77 A CA 0.907 52.884 52.037 -0.100 0.000 0.782 77 A CB 0.020 18.985 19.000 -0.058 0.000 0.816 77 A HN 0.522 nan 8.150 nan 0.000 0.477 78 A N -0.237 122.551 122.820 -0.054 0.000 2.252 78 A HA 0.276 4.596 4.320 -0.000 0.000 0.207 78 A C -0.045 177.525 177.584 -0.023 0.000 1.194 78 A CA 0.537 52.556 52.037 -0.030 0.000 0.809 78 A CB -0.287 18.694 19.000 -0.031 0.000 0.814 78 A HN 0.453 nan 8.150 nan 0.000 0.482 79 D N -1.532 118.850 120.400 -0.030 0.000 2.497 79 D HA 0.389 5.029 4.640 -0.000 0.000 0.243 79 D C -0.793 175.522 176.300 0.025 0.000 1.039 79 D CA -0.593 53.402 54.000 -0.010 0.000 1.052 79 D CB 0.471 41.254 40.800 -0.028 0.000 1.344 79 D HN 0.121 nan 8.370 nan 0.000 0.553 80 D N -0.501 119.931 120.400 0.054 0.000 2.531 80 D HA 0.105 4.745 4.640 -0.000 0.000 0.239 80 D C -0.725 175.687 176.300 0.186 0.000 1.144 80 D CA 0.422 54.478 54.000 0.093 0.000 0.869 80 D CB 0.445 41.294 40.800 0.083 0.000 1.160 80 D HN -0.066 nan 8.370 nan 0.000 0.484 81 V N 4.449 124.469 119.914 0.176 0.000 2.205 81 V HA 0.508 4.628 4.120 -0.000 0.000 0.263 81 V C 0.835 176.988 176.094 0.099 0.000 1.138 81 V CA -0.393 62.063 62.300 0.261 0.000 1.059 81 V CB -0.044 31.907 31.823 0.212 0.000 1.232 81 V HN 0.702 nan 8.190 nan 0.000 0.469 82 A N 2.868 125.714 122.820 0.042 0.000 2.529 82 A HA 0.642 4.962 4.320 -0.000 0.000 0.269 82 A C 0.785 178.291 177.584 -0.130 0.000 1.509 82 A CA -0.377 51.641 52.037 -0.032 0.000 0.857 82 A CB 0.146 19.137 19.000 -0.015 0.000 1.531 82 A HN 0.796 nan 8.150 nan 0.000 0.541 90 R N 2.411 123.042 120.500 0.219 0.000 2.343 90 R HA 0.842 5.181 4.340 -0.000 0.000 0.320 90 R C -2.198 174.169 176.300 0.112 0.000 0.956 90 R CA -0.654 55.522 56.100 0.128 0.000 0.836 90 R CB 2.016 32.367 30.300 0.085 0.000 1.151 90 R HN 0.572 nan 8.270 nan 0.000 0.450 91 V N 4.229 124.201 119.914 0.096 0.000 2.623 91 V HA 0.229 4.349 4.120 -0.000 0.000 0.304 91 V C -1.447 174.692 176.094 0.076 0.000 1.054 91 V CA -0.781 61.560 62.300 0.068 0.000 0.882 91 V CB 1.977 33.828 31.823 0.045 0.000 1.002 91 V HN 0.839 nan 8.190 nan 0.000 0.424 92 D N 5.005 125.439 120.400 0.057 0.000 2.422 92 D HA 0.227 4.867 4.640 -0.000 0.000 0.227 92 D C 1.134 177.459 176.300 0.041 0.000 1.190 92 D CA 0.097 54.132 54.000 0.059 0.000 0.905 92 D CB 1.480 42.306 40.800 0.044 0.000 1.034 92 D HN 0.326 nan 8.370 nan 0.000 0.507 93 V N 4.901 124.845 119.914 0.051 0.000 2.370 93 V HA -0.312 3.807 4.120 -0.000 0.000 0.252 93 V C 2.362 178.455 176.094 -0.003 0.000 1.068 93 V CA 1.790 64.103 62.300 0.021 0.000 1.061 93 V CB -0.546 31.283 31.823 0.010 0.000 0.656 93 V HN 0.591 nan 8.190 nan 0.000 0.455 94 R N 0.221 120.721 120.500 0.000 0.000 2.200 94 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 94 R C 1.189 177.486 176.300 -0.006 0.000 1.127 94 R CA 1.367 57.463 56.100 -0.007 0.000 0.989 94 R CB -0.250 30.052 30.300 0.004 0.000 0.869 94 R HN 0.573 nan 8.270 nan 0.000 0.459 95 D N -0.635 119.764 120.400 -0.001 0.000 2.368 95 D HA 0.062 4.702 4.640 -0.000 0.000 0.218 95 D C 0.965 177.259 176.300 -0.010 0.000 1.112 95 D CA 0.266 54.264 54.000 -0.004 0.000 0.834 95 D CB 0.983 41.784 40.800 0.001 0.000 0.953 95 D HN 0.032 nan 8.370 nan 0.000 0.505 96 V N -0.506 119.400 119.914 -0.013 0.000 2.996 96 V HA 0.054 4.174 4.120 -0.000 0.000 0.235 96 V C 1.054 177.135 176.094 -0.022 0.000 1.205 96 V CA 0.098 62.387 62.300 -0.018 0.000 1.225 96 V CB 0.568 32.382 31.823 -0.014 0.000 0.995 96 V HN -0.110 nan 8.190 nan 0.000 0.484 97 V N 2.297 122.195 119.914 -0.026 0.000 2.599 97 V HA 0.051 4.171 4.120 -0.000 0.000 0.300 97 V C 0.436 176.511 176.094 -0.033 0.000 1.034 97 V CA 0.114 62.393 62.300 -0.034 0.000 1.115 97 V CB 0.203 31.998 31.823 -0.047 0.000 0.934 97 V HN 0.489 nan 8.190 nan 0.000 0.485 98 E N 2.991 123.171 120.200 -0.033 0.000 2.349 98 E HA 0.319 4.669 4.350 -0.000 0.000 0.262 98 E C 0.350 176.928 176.600 -0.036 0.000 1.088 98 E CA -0.256 56.125 56.400 -0.030 0.000 0.899 98 E CB 0.398 30.081 29.700 -0.027 0.000 1.044 98 E HN 0.771 nan 8.360 nan 0.000 0.420 99 E N -0.706 119.475 120.200 -0.033 0.000 3.286 99 E HA -0.306 4.044 4.350 -0.000 0.000 0.292 99 E C 0.562 177.137 176.600 -0.042 0.000 0.928 99 E CA 0.683 57.061 56.400 -0.036 0.000 0.982 99 E CB -1.724 27.951 29.700 -0.042 0.000 1.500 99 E HN 0.563 nan 8.360 nan 0.000 0.441 100 A N 0.343 123.140 122.820 -0.038 0.000 2.172 100 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 100 A C 1.677 179.245 177.584 -0.027 0.000 1.154 100 A CA 1.568 53.582 52.037 -0.038 0.000 0.701 100 A CB -0.072 18.910 19.000 -0.031 0.000 0.789 100 A HN 0.400 nan 8.150 nan 0.000 0.465 101 D N 0.859 121.246 120.400 -0.022 0.000 2.146 101 D HA -0.124 4.516 4.640 -0.000 0.000 0.209 101 D C 0.627 176.918 176.300 -0.014 0.000 0.973 101 D CA 1.306 55.298 54.000 -0.014 0.000 0.860 101 D CB -0.595 40.198 40.800 -0.011 0.000 1.015 101 D HN 0.700 nan 8.370 nan 0.000 0.465 102 D N 1.267 121.655 120.400 -0.020 0.000 2.352 102 D HA 0.140 4.780 4.640 -0.000 0.000 0.232 102 D C 0.421 176.703 176.300 -0.029 0.000 1.055 102 D CA -0.026 53.962 54.000 -0.020 0.000 0.891 102 D CB 0.295 41.083 40.800 -0.020 0.000 0.897 102 D HN -0.012 nan 8.370 nan 0.000 0.529 103 A N 0.722 123.518 122.820 -0.040 0.000 2.303 103 A HA 0.135 4.455 4.320 -0.000 0.000 0.317 103 A C 0.896 178.454 177.584 -0.043 0.000 1.149 103 A CA -0.607 51.389 52.037 -0.068 0.000 0.822 103 A CB 1.335 20.268 19.000 -0.111 0.000 1.131 103 A HN -0.145 nan 8.150 nan 0.000 0.493 104 D N -0.533 119.839 120.400 -0.046 0.000 2.178 104 D HA -0.035 4.605 4.640 -0.000 0.000 0.201 104 D C -0.268 176.143 176.300 0.186 0.000 0.980 104 D CA 2.268 56.307 54.000 0.064 0.000 0.842 104 D CB -0.004 40.867 40.800 0.117 0.000 0.948 104 D HN 0.634 nan 8.370 nan 0.000 0.472 105 Y N -4.081 116.199 120.300 -0.033 0.000 2.765 105 Y HA 0.335 4.885 4.550 -0.000 0.000 0.350 105 Y C -1.674 174.187 175.900 -0.065 0.000 1.196 105 Y CA -1.342 56.731 58.100 -0.046 0.000 1.119 105 Y CB 0.613 39.046 38.460 -0.045 0.000 1.368 105 Y HN -0.353 nan 8.280 nan 0.000 0.463 106 V N 2.621 122.557 119.914 0.036 0.000 2.407 106 V HA 0.504 4.624 4.120 -0.000 0.000 0.278 106 V C -0.316 175.743 176.094 -0.059 0.000 1.037 106 V CA -0.679 61.568 62.300 -0.087 0.000 0.900 106 V CB 1.208 32.986 31.823 -0.074 0.000 0.983 106 V HN 0.719 nan 8.190 nan 0.000 0.459 107 K N 3.576 123.892 120.400 -0.140 0.000 2.345 107 K HA 0.667 4.986 4.320 -0.000 0.000 0.255 107 K C -1.437 175.073 176.600 -0.150 0.000 0.934 107 K CA -0.593 55.626 56.287 -0.113 0.000 0.801 107 K CB 2.068 34.573 32.500 0.009 0.000 1.137 107 K HN 0.489 nan 8.250 nan 0.000 0.424 108 V N 6.307 126.086 119.914 -0.224 0.000 2.333 108 V HA 0.276 4.396 4.120 -0.000 0.000 0.274 108 V C -0.025 176.090 176.094 0.035 0.000 1.028 108 V CA -0.738 61.513 62.300 -0.082 0.000 0.851 108 V CB 0.681 32.486 31.823 -0.030 0.000 1.000 108 V HN 0.686 nan 8.190 nan 0.000 0.456 109 L N 3.859 125.101 121.223 0.032 0.000 2.334 109 L HA 0.557 4.896 4.340 -0.000 0.000 0.277 109 L C 1.131 178.041 176.870 0.066 0.000 1.075 109 L CA -0.272 54.597 54.840 0.049 0.000 0.804 109 L CB 1.086 43.160 42.059 0.024 0.000 1.174 109 L HN 0.719 nan 8.230 nan 0.000 0.438 110 G N 2.207 111.049 108.800 0.071 0.000 3.161 110 G HA2 0.520 4.480 3.960 -0.000 0.000 0.293 110 G HA3 0.520 4.480 3.960 -0.000 0.000 0.293 110 G C -0.220 174.707 174.900 0.045 0.000 0.893 110 G CA -0.072 45.067 45.100 0.065 0.000 1.756 110 G HN 0.666 nan 8.290 nan 0.000 0.549 111 A N 1.122 123.965 122.820 0.039 0.000 2.359 111 A HA 1.000 5.320 4.320 -0.000 0.000 0.303 111 A C 0.376 177.977 177.584 0.027 0.000 1.066 111 A CA 0.013 52.067 52.037 0.028 0.000 0.730 111 A CB 1.367 20.379 19.000 0.021 0.000 1.211 111 A HN 2.162 nan 8.150 nan 0.000 0.439 112 G N 1.090 109.905 108.800 0.024 0.000 2.479 112 G HA2 0.162 4.122 3.960 -0.000 0.000 0.686 112 G HA3 0.162 4.122 3.960 -0.000 0.000 0.686 112 G C -0.831 174.083 174.900 0.024 0.000 1.295 112 G CA -0.704 44.410 45.100 0.022 0.000 0.922 112 G HN 1.000 nan 8.290 nan 0.000 0.582 113 Q N -1.403 118.409 119.800 0.020 0.000 2.260 113 Q HA 0.598 4.938 4.340 -0.000 0.000 0.242 113 Q C 0.003 176.019 176.000 0.026 0.000 0.932 113 Q CA -0.689 55.123 55.803 0.015 0.000 0.891 113 Q CB 2.192 30.931 28.738 0.002 0.000 1.222 113 Q HN 0.715 nan 8.270 nan 0.000 0.453 114 V N 1.951 121.878 119.914 0.021 0.000 2.313 114 V HA 0.229 4.349 4.120 -0.000 0.000 0.262 114 V C 0.225 176.319 176.094 0.001 0.000 1.011 114 V CA -0.538 61.788 62.300 0.042 0.000 0.858 114 V CB 0.279 32.137 31.823 0.057 0.000 1.104 114 V HN 0.714 nan 8.190 nan 0.000 0.456 115 R N 0.842 121.298 120.500 -0.073 0.000 2.343 115 R HA 0.164 4.504 4.340 -0.000 0.000 0.202 115 R C 0.150 176.182 176.300 -0.446 0.000 1.023 115 R CA 0.405 56.362 56.100 -0.238 0.000 1.084 115 R CB -0.156 29.962 30.300 -0.304 0.000 0.956 115 R HN 0.647 nan 8.270 nan 0.000 0.478 116 H N 0.207 119.315 119.070 0.063 0.000 2.946 116 H HA 0.136 4.692 4.556 -0.000 0.000 0.365 116 H C -0.527 174.842 175.328 0.068 0.000 1.197 116 H CA -1.035 55.065 56.048 0.086 0.000 1.131 116 H CB 1.531 31.392 29.762 0.165 0.000 1.849 116 H HN 0.158 nan 8.280 nan 0.000 0.555 117 E N 2.184 122.499 120.200 0.192 0.000 2.167 117 E HA 0.517 4.867 4.350 -0.000 0.000 0.284 117 E C -0.827 175.846 176.600 0.122 0.000 1.016 117 E CA -0.440 56.014 56.400 0.091 0.000 0.817 117 E CB 1.014 30.722 29.700 0.013 0.000 1.080 117 E HN 0.279 nan 8.360 nan 0.000 0.397 118 L N 2.323 123.611 121.223 0.108 0.000 2.333 118 L HA 0.476 4.816 4.340 -0.000 0.000 0.263 118 L C -0.256 176.657 176.870 0.072 0.000 1.014 118 L CA -1.097 53.819 54.840 0.127 0.000 0.820 118 L CB 2.587 44.731 42.059 0.143 0.000 1.352 118 L HN 0.552 nan 8.230 nan 0.000 0.421 119 T N 2.296 116.901 114.554 0.085 0.000 3.401 119 T HA 0.433 4.783 4.350 -0.000 0.000 0.341 119 T C -0.115 174.632 174.700 0.078 0.000 1.674 119 T CA -0.415 61.716 62.100 0.052 0.000 1.600 119 T CB -0.190 68.707 68.868 0.050 0.000 0.974 119 T HN 0.228 nan 8.240 nan 0.000 0.672 120 L N 2.538 123.810 121.223 0.083 0.000 2.453 120 L HA 0.463 4.803 4.340 -0.000 0.000 0.272 120 L C 0.064 177.092 176.870 0.263 0.000 1.182 120 L CA -0.104 54.850 54.840 0.190 0.000 0.858 120 L CB 0.427 42.659 42.059 0.288 0.000 1.120 120 L HN 0.441 nan 8.230 nan 0.000 0.474 121 I N 3.289 124.047 120.570 0.314 0.000 2.476 121 I HA 0.601 4.771 4.170 -0.000 0.000 0.281 121 I C -0.200 176.064 176.117 0.246 0.000 1.040 121 I CA -0.105 61.389 61.300 0.323 0.000 1.094 121 I CB 1.564 39.661 38.000 0.163 0.000 1.219 121 I HN 0.716 nan 8.210 nan 0.000 0.450 122 A N 4.046 127.014 122.820 0.248 0.000 2.583 122 A HA 0.519 4.839 4.320 -0.000 0.000 0.289 122 A C -0.083 177.398 177.584 -0.172 0.000 1.151 122 A CA -0.549 51.391 52.037 -0.162 0.000 0.695 122 A CB 1.319 20.008 19.000 -0.518 0.000 1.290 122 A HN 0.574 nan 8.150 nan 0.000 0.419 123 D N -0.035 120.286 120.400 -0.133 0.000 2.269 123 D HA 0.078 4.718 4.640 -0.000 0.000 0.208 123 D C -0.477 175.768 176.300 -0.092 0.000 0.963 123 D CA 1.724 55.704 54.000 -0.033 0.000 0.864 123 D CB 0.332 41.191 40.800 0.098 0.000 0.936 123 D HN 0.507 nan 8.370 nan 0.000 0.505 124 D N -1.541 118.700 120.400 -0.265 0.000 2.769 124 D HA 0.264 4.904 4.640 -0.000 0.000 0.219 124 D C -1.724 174.314 176.300 -0.436 0.000 1.245 124 D CA -0.551 53.340 54.000 -0.181 0.000 0.801 124 D CB 0.994 41.794 40.800 -0.000 0.000 1.598 124 D HN -0.295 nan 8.370 nan 0.000 0.485 125 F N 0.712 120.697 119.950 0.058 0.000 2.576 125 F HA 0.528 5.055 4.527 -0.000 0.000 0.313 125 F C 0.837 176.662 175.800 0.041 0.000 1.078 125 F CA -0.873 57.157 58.000 0.049 0.000 0.921 125 F CB 1.967 40.989 39.000 0.036 0.000 1.232 125 F HN 0.196 nan 8.300 nan 0.000 0.459 126 S N -0.215 115.614 115.700 0.215 0.000 2.652 126 S HA 0.226 4.696 4.470 -0.000 0.000 0.270 126 S C 0.986 175.657 174.600 0.118 0.000 1.243 126 S CA -0.500 57.779 58.200 0.132 0.000 0.999 126 S CB 1.429 64.684 63.200 0.092 0.000 0.973 126 S HN 0.856 nan 8.310 nan 0.000 0.544 127 E N 1.249 121.496 120.200 0.078 0.000 2.118 127 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 127 E C 1.896 178.525 176.600 0.049 0.000 0.992 127 E CA 1.364 57.797 56.400 0.055 0.000 0.804 127 E CB -0.926 28.797 29.700 0.039 0.000 0.741 127 E HN 0.907 nan 8.360 nan 0.000 0.458 128 G N 0.363 109.194 108.800 0.053 0.000 2.421 128 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 128 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 128 G C 1.611 176.546 174.900 0.057 0.000 1.143 128 G CA 0.693 45.820 45.100 0.046 0.000 0.784 128 G HN 0.392 nan 8.290 nan 0.000 0.541 129 A N 0.696 123.569 122.820 0.089 0.000 1.902 129 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 129 A C 2.391 180.021 177.584 0.077 0.000 1.181 129 A CA 1.564 53.672 52.037 0.119 0.000 0.623 129 A CB -0.349 18.782 19.000 0.220 0.000 0.818 129 A HN 0.337 nan 8.150 nan 0.000 0.443 130 R N -0.463 120.065 120.500 0.047 0.000 2.064 130 R HA -0.114 4.226 4.340 -0.000 0.000 0.228 130 R C 2.240 178.532 176.300 -0.013 0.000 1.144 130 R CA 1.635 57.722 56.100 -0.023 0.000 0.932 130 R CB -0.419 29.861 30.300 -0.034 0.000 0.833 130 R HN 0.680 nan 8.270 nan 0.000 0.429 131 E N 0.651 120.852 120.200 0.003 0.000 2.086 131 E HA -0.267 4.083 4.350 -0.000 0.000 0.205 131 E C 1.883 178.486 176.600 0.005 0.000 1.027 131 E CA 1.621 58.023 56.400 0.002 0.000 0.830 131 E CB -0.103 29.602 29.700 0.009 0.000 0.751 131 E HN 0.264 nan 8.360 nan 0.000 0.456 132 K N 0.277 120.687 120.400 0.016 0.000 2.442 132 K HA -0.076 4.244 4.320 -0.000 0.000 0.198 132 K C 1.874 178.487 176.600 0.021 0.000 1.042 132 K CA 0.585 56.884 56.287 0.020 0.000 0.958 132 K CB 0.271 32.790 32.500 0.031 0.000 0.766 132 K HN 0.019 nan 8.250 nan 0.000 0.474 133 V N 0.535 120.456 119.914 0.013 0.000 2.581 133 V HA -0.085 4.034 4.120 -0.000 0.000 0.240 133 V C 1.687 177.777 176.094 -0.006 0.000 1.054 133 V CA 1.111 63.417 62.300 0.010 0.000 1.076 133 V CB -0.028 31.792 31.823 -0.004 0.000 0.748 133 V HN 0.208 nan 8.190 nan 0.000 0.474 134 E N 0.818 121.004 120.200 -0.022 0.000 2.204 134 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 134 E C 2.032 178.624 176.600 -0.014 0.000 0.989 134 E CA 1.057 57.442 56.400 -0.025 0.000 0.824 134 E CB -0.276 29.404 29.700 -0.034 0.000 0.756 134 E HN 0.600 nan 8.360 nan 0.000 0.477 135 G N 0.057 108.852 108.800 -0.008 0.000 3.026 135 G HA2 0.096 4.056 3.960 -0.000 0.000 0.208 135 G HA3 0.096 4.056 3.960 -0.000 0.000 0.208 135 G C 0.905 175.803 174.900 -0.003 0.000 1.169 135 G CA 0.447 45.544 45.100 -0.005 0.000 0.788 135 G HN 0.234 nan 8.290 nan 0.000 0.533 136 A N -0.676 122.145 122.820 0.000 0.000 2.571 136 A HA 0.572 4.892 4.320 -0.000 0.000 0.274 136 A C 1.382 178.969 177.584 0.004 0.000 1.196 136 A CA 0.705 52.745 52.037 0.004 0.000 0.957 136 A CB -0.039 18.972 19.000 0.018 0.000 1.150 136 A HN 1.442 nan 8.150 nan 0.000 0.539 137 G N -0.785 108.013 108.800 -0.003 0.000 2.341 137 G HA2 0.244 4.204 3.960 -0.000 0.000 0.278 137 G HA3 0.244 4.204 3.960 -0.000 0.000 0.278 137 G C 0.427 175.324 174.900 -0.005 0.000 1.111 137 G CA 0.335 45.431 45.100 -0.008 0.000 0.982 137 G HN 1.574 nan 8.290 nan 0.000 0.502 138 G N -1.160 107.636 108.800 -0.007 0.000 2.866 138 G HA2 1.022 4.982 3.960 -0.000 0.000 0.289 138 G HA3 1.022 4.982 3.960 -0.000 0.000 0.289 138 G C -0.292 174.591 174.900 -0.028 0.000 1.396 138 G CA 0.448 45.544 45.100 -0.007 0.000 0.848 138 G HN 1.770 nan 8.290 nan 0.000 0.515 139 S N -1.671 114.008 115.700 -0.036 0.000 2.570 139 S HA 0.736 5.206 4.470 -0.000 0.000 0.286 139 S C -1.278 173.249 174.600 -0.120 0.000 1.099 139 S CA -0.720 57.439 58.200 -0.069 0.000 0.913 139 S CB 2.009 65.179 63.200 -0.050 0.000 1.085 139 S HN 0.809 nan 8.310 nan 0.000 0.480 140 V N 1.994 121.780 119.914 -0.214 0.000 2.378 140 V HA 0.478 4.597 4.120 -0.000 0.000 0.288 140 V C -0.531 175.341 176.094 -0.370 0.000 1.016 140 V CA -0.438 61.593 62.300 -0.449 0.000 0.840 140 V CB 1.212 32.618 31.823 -0.695 0.000 0.994 140 V HN 0.982 nan 8.190 nan 0.000 0.431 141 E N 3.998 124.053 120.200 -0.242 0.000 2.114 141 E HA 0.396 4.746 4.350 -0.000 0.000 0.266 141 E C -0.998 175.692 176.600 0.150 0.000 0.896 141 E CA -0.821 55.555 56.400 -0.041 0.000 0.750 141 E CB 2.214 31.926 29.700 0.020 0.000 1.121 141 E HN 0.467 nan 8.360 nan 0.000 0.413 142 L N 3.425 124.744 121.223 0.160 0.000 2.319 142 L HA 0.208 4.547 4.340 -0.000 0.000 0.280 142 L C 0.046 177.012 176.870 0.160 0.000 1.099 142 L CA 0.314 55.329 54.840 0.291 0.000 0.828 142 L CB 0.886 43.074 42.059 0.215 0.000 1.150 142 L HN 0.436 nan 8.230 nan 0.000 0.442 143 T N 3.189 117.830 114.554 0.145 0.000 2.680 143 T HA 0.008 4.358 4.350 -0.000 0.000 0.314 143 T C 0.930 175.664 174.700 0.056 0.000 1.045 143 T CA -0.047 62.103 62.100 0.083 0.000 1.025 143 T CB 0.258 69.164 68.868 0.063 0.000 1.000 143 T HN 0.626 nan 8.240 nan 0.000 0.535 144 D N 0.001 120.424 120.400 0.039 0.000 2.219 144 D HA -0.065 4.574 4.640 -0.000 0.000 0.205 144 D C 2.058 178.367 176.300 0.016 0.000 0.970 144 D CA 0.501 54.516 54.000 0.025 0.000 0.851 144 D CB -0.004 40.808 40.800 0.020 0.000 0.943 144 D HN 0.335 nan 8.370 nan 0.000 0.488 145 L N 1.088 122.321 121.223 0.016 0.000 2.131 145 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 145 L C 2.192 179.049 176.870 -0.021 0.000 1.092 145 L CA 1.222 56.062 54.840 0.000 0.000 0.759 145 L CB -0.306 41.759 42.059 0.010 0.000 0.903 145 L HN -0.026 nan 8.230 nan 0.000 0.435 146 G N -1.034 107.764 108.800 -0.004 0.000 2.708 146 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.210 146 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.210 146 G C 1.134 176.028 174.900 -0.009 0.000 1.141 146 G CA 0.154 45.246 45.100 -0.012 0.000 0.788 146 G HN 0.505 nan 8.290 nan 0.000 0.531 147 E N 0.235 120.431 120.200 -0.007 0.000 2.478 147 E HA -0.031 4.319 4.350 -0.000 0.000 0.198 147 E C 0.803 177.392 176.600 -0.018 0.000 1.046 147 E CA 0.116 56.512 56.400 -0.006 0.000 0.870 147 E CB 0.127 29.826 29.700 -0.000 0.000 0.818 147 E HN 0.541 nan 8.360 nan 0.000 0.527 148 E N 1.415 121.594 120.200 -0.036 0.000 2.452 148 E HA 0.085 4.435 4.350 -0.000 0.000 0.293 148 E C -0.091 176.478 176.600 -0.053 0.000 1.535 148 E CA -0.032 56.341 56.400 -0.046 0.000 1.816 148 E CB 0.060 29.721 29.700 -0.063 0.000 1.494 148 E HN -0.033 nan 8.360 nan 0.000 0.464 149 R N 1.950 122.430 120.500 -0.033 0.000 2.644 149 R HA 0.179 4.519 4.340 -0.000 0.000 0.271 149 R C -0.920 175.372 176.300 -0.013 0.000 1.687 149 R CA 0.015 56.099 56.100 -0.027 0.000 1.655 149 R CB 0.435 30.721 30.300 -0.022 0.000 1.285 149 R HN 0.216 nan 8.270 nan 0.000 0.643 150 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 55.799 55.803 -0.006 0.000 1.022 150 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481