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 3g71_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 0.000 174.694 174.700 -0.010 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 2 S N 2.033 117.727 115.700 -0.010 0.000 2.713 2 S HA 0.529 4.999 4.470 -0.000 0.000 0.277 2 S C 1.407 175.997 174.600 -0.017 0.000 1.168 2 S CA -0.846 57.347 58.200 -0.011 0.000 0.994 2 S CB 1.704 64.900 63.200 -0.007 0.000 1.054 2 S HN 0.752 nan 8.310 nan 0.000 0.555 3 K N 0.688 121.078 120.400 -0.016 0.000 2.026 3 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 3 K C 2.036 178.614 176.600 -0.036 0.000 1.048 3 K CA 1.240 57.512 56.287 -0.024 0.000 0.929 3 K CB -0.326 32.164 32.500 -0.016 0.000 0.713 3 K HN 0.596 nan 8.250 nan 0.000 0.439 4 K N 0.481 120.869 120.400 -0.020 0.000 2.103 4 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 4 K C 2.082 178.664 176.600 -0.030 0.000 1.048 4 K CA 1.438 57.716 56.287 -0.014 0.000 0.930 4 K CB -0.057 32.451 32.500 0.013 0.000 0.716 4 K HN -0.055 nan 8.250 nan 0.000 0.444 5 K N 1.204 121.589 120.400 -0.024 0.000 2.283 5 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 5 K C 1.406 177.982 176.600 -0.041 0.000 1.048 5 K CA 1.196 57.469 56.287 -0.023 0.000 0.948 5 K CB 0.143 32.635 32.500 -0.014 0.000 0.742 5 K HN 0.008 nan 8.250 nan 0.000 0.458 6 R N -0.321 120.144 120.500 -0.058 0.000 2.317 6 R HA 0.100 4.440 4.340 -0.000 0.000 0.208 6 R C 1.167 177.397 176.300 -0.117 0.000 0.914 6 R CA 0.020 56.080 56.100 -0.068 0.000 1.060 6 R CB 0.333 30.602 30.300 -0.052 0.000 1.015 6 R HN 0.176 nan 8.270 nan 0.000 0.498 7 Q N 0.442 120.127 119.800 -0.192 0.000 2.245 7 Q HA 0.025 4.365 4.340 -0.000 0.000 0.201 7 Q C 0.393 176.178 176.000 -0.359 0.000 0.955 7 Q CA 0.659 56.215 55.803 -0.411 0.000 0.870 7 Q CB 0.149 28.408 28.738 -0.797 0.000 0.945 7 Q HN 0.067 nan 8.270 nan 0.000 0.461 8 R N 0.729 121.142 120.500 -0.145 0.000 2.446 8 R HA 0.135 4.475 4.340 -0.000 0.000 0.314 8 R C 0.902 177.193 176.300 -0.016 0.000 1.003 8 R CA 1.021 57.112 56.100 -0.015 0.000 1.018 8 R CB -0.303 30.005 30.300 0.013 0.000 0.945 8 R HN 0.496 nan 8.270 nan 0.000 0.419 9 G N 1.191 110.003 108.800 0.021 0.000 2.201 9 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.212 9 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.212 9 G C 0.727 175.634 174.900 0.011 0.000 0.994 9 G CA 0.315 45.424 45.100 0.014 0.000 0.644 9 G HN 0.585 nan 8.290 nan 0.000 0.508 10 S N 0.187 115.887 115.700 -0.000 0.000 2.562 10 S HA 0.265 4.735 4.470 -0.000 0.000 0.221 10 S C 1.581 176.221 174.600 0.068 0.000 0.975 10 S CA 1.349 59.553 58.200 0.006 0.000 0.918 10 S CB 0.282 63.449 63.200 -0.054 0.000 0.772 10 S HN 1.455 nan 8.310 nan 0.000 0.531 11 R N 0.351 120.923 120.500 0.120 0.000 1.200 11 R HA -0.297 4.043 4.340 -0.000 0.000 0.019 11 R C 1.416 177.820 176.300 0.174 0.000 0.961 11 R CA 2.728 58.900 56.100 0.120 0.000 1.980 11 R CB -2.684 27.645 30.300 0.049 0.000 0.141 11 R HN 0.650 nan 8.270 nan 0.000 0.730 12 T N -1.973 112.670 114.554 0.148 0.000 3.113 12 T HA 0.077 4.427 4.350 -0.000 0.000 0.256 12 T C 0.620 175.448 174.700 0.213 0.000 1.131 12 T CA 0.983 63.171 62.100 0.147 0.000 1.074 12 T CB -0.421 68.508 68.868 0.102 0.000 0.944 12 T HN 0.655 nan 8.240 nan 0.000 0.516 13 H N 1.037 120.122 119.070 0.025 0.000 2.690 13 H HA -0.218 4.338 4.556 -0.000 0.000 0.309 13 H C 1.511 176.854 175.328 0.025 0.000 1.138 13 H CA 0.413 56.474 56.048 0.022 0.000 1.142 13 H CB -1.637 28.138 29.762 0.023 0.000 1.410 13 H HN 0.806 nan 8.280 nan 0.000 0.409 14 G N -1.531 107.325 108.800 0.094 0.000 2.179 14 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 14 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 14 G C 1.208 176.154 174.900 0.076 0.000 0.977 14 G CA 0.488 45.626 45.100 0.063 0.000 0.641 14 G HN 0.795 nan 8.290 nan 0.000 0.533 15 G N -0.293 108.565 108.800 0.096 0.000 2.679 15 G HA2 0.480 4.440 3.960 -0.000 0.000 0.212 15 G HA3 0.480 4.440 3.960 -0.000 0.000 0.212 15 G C 1.749 176.690 174.900 0.067 0.000 1.137 15 G CA 1.671 46.827 45.100 0.093 0.000 0.787 15 G HN 2.114 nan 8.290 nan 0.000 0.534 16 G N -0.420 108.414 108.800 0.057 0.000 2.603 16 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.245 16 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.245 16 G C 0.514 175.440 174.900 0.043 0.000 1.195 16 G CA 0.436 45.561 45.100 0.041 0.000 0.953 16 G HN 1.209 nan 8.290 nan 0.000 0.566 17 S N 0.834 116.551 115.700 0.029 0.000 2.579 17 S HA 0.349 4.819 4.470 -0.000 0.000 0.275 17 S C 1.641 176.283 174.600 0.070 0.000 1.345 17 S CA 0.862 59.094 58.200 0.053 0.000 1.031 17 S CB 0.570 63.782 63.200 0.020 0.000 0.892 17 S HN 1.574 nan 8.310 nan 0.000 0.529 18 H N 3.442 122.499 119.070 -0.022 0.000 2.563 18 H HA 0.188 4.744 4.556 -0.000 0.000 0.272 18 H C 0.735 176.038 175.328 -0.042 0.000 1.005 18 H CA 0.834 56.868 56.048 -0.024 0.000 1.171 18 H CB -0.087 29.667 29.762 -0.013 0.000 1.351 18 H HN 0.657 nan 8.280 nan 0.000 0.602 19 K N 0.200 120.399 120.400 -0.334 0.000 2.404 19 K HA 0.039 4.358 4.320 -0.000 0.000 0.194 19 K C 0.932 177.375 176.600 -0.261 0.000 1.023 19 K CA -0.078 55.992 56.287 -0.362 0.000 1.094 19 K CB 0.462 32.821 32.500 -0.235 0.000 0.841 19 K HN 0.218 nan 8.250 nan 0.000 0.523 20 N N 1.512 120.064 118.700 -0.247 0.000 2.178 20 N HA -0.038 4.702 4.740 -0.000 0.000 0.189 20 N C 0.414 175.668 175.510 -0.428 0.000 1.048 20 N CA 0.876 53.677 53.050 -0.416 0.000 0.855 20 N CB -0.098 38.177 38.487 -0.353 0.000 1.028 20 N HN -0.008 nan 8.380 nan 0.000 0.441 21 R N 1.902 122.316 120.500 -0.143 0.000 3.641 21 R HA 0.123 4.463 4.340 -0.000 0.000 0.189 21 R C 0.699 177.003 176.300 0.008 0.000 1.706 21 R CA 0.187 56.317 56.100 0.050 0.000 1.311 21 R CB 0.132 30.480 30.300 0.081 0.000 1.330 21 R HN 0.229 nan 8.270 nan 0.000 0.727 22 R N -0.417 120.081 120.500 -0.003 0.000 2.120 22 R HA 0.342 4.681 4.340 -0.000 0.000 0.117 22 R C 1.219 177.537 176.300 0.029 0.000 1.688 22 R CA -0.215 55.877 56.100 -0.012 0.000 1.540 22 R CB -0.170 30.100 30.300 -0.051 0.000 1.245 22 R HN 0.408 nan 8.270 nan 0.000 0.482 23 G N -0.598 108.218 108.800 0.026 0.000 2.582 23 G HA2 0.309 4.269 3.960 -0.000 0.000 0.232 23 G HA3 0.309 4.269 3.960 -0.000 0.000 0.232 23 G C 0.449 175.384 174.900 0.058 0.000 1.458 23 G CA 0.200 45.320 45.100 0.034 0.000 1.062 23 G HN 0.494 nan 8.290 nan 0.000 0.566 24 A N -0.896 121.951 122.820 0.044 0.000 2.209 24 A HA 0.223 4.542 4.320 -0.000 0.000 0.212 24 A C 2.306 179.928 177.584 0.063 0.000 1.158 24 A CA 1.683 53.749 52.037 0.048 0.000 0.742 24 A CB -0.656 18.366 19.000 0.036 0.000 0.790 24 A HN 0.869 nan 8.150 nan 0.000 0.472 25 G N -1.416 107.423 108.800 0.064 0.000 2.421 25 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.217 25 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.217 25 G C 1.471 176.440 174.900 0.115 0.000 1.143 25 G CA 1.091 46.228 45.100 0.062 0.000 0.784 25 G HN 0.662 nan 8.290 nan 0.000 0.541 26 H N 0.973 120.046 119.070 0.005 0.000 2.491 26 H HA 0.145 4.701 4.556 -0.000 0.000 0.290 26 H C 2.390 177.731 175.328 0.021 0.000 1.050 26 H CA 0.793 56.845 56.048 0.007 0.000 1.309 26 H CB 0.091 29.853 29.762 -0.001 0.000 1.392 26 H HN 0.296 nan 8.280 nan 0.000 0.554 27 R N -1.079 119.445 120.500 0.041 0.000 2.312 27 R HA 0.179 4.519 4.340 -0.000 0.000 0.205 27 R C 0.885 177.222 176.300 0.060 0.000 0.904 27 R CA 0.523 56.613 56.100 -0.017 0.000 1.052 27 R CB 0.611 30.903 30.300 -0.013 0.000 1.014 27 R HN 0.377 nan 8.270 nan 0.000 0.503 28 G N 1.047 109.911 108.800 0.105 0.000 2.160 28 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.244 28 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.244 28 G C 0.333 175.367 174.900 0.224 0.000 1.022 28 G CA 0.080 45.291 45.100 0.185 0.000 0.741 28 G HN 0.757 nan 8.290 nan 0.000 0.508 29 G N -1.742 107.130 108.800 0.121 0.000 2.479 29 G HA2 0.254 4.214 3.960 -0.000 0.000 0.686 29 G HA3 0.254 4.214 3.960 -0.000 0.000 0.686 29 G C -0.451 174.488 174.900 0.065 0.000 1.295 29 G CA -0.208 44.951 45.100 0.098 0.000 0.922 29 G HN 0.776 nan 8.290 nan 0.000 0.582 30 R N 0.536 121.065 120.500 0.048 0.000 2.308 30 R HA 0.532 4.872 4.340 -0.000 0.000 0.305 30 R C 1.335 177.653 176.300 0.030 0.000 1.053 30 R CA 0.903 57.023 56.100 0.033 0.000 0.957 30 R CB 1.012 31.327 30.300 0.026 0.000 1.022 30 R HN 2.268 nan 8.270 nan 0.000 0.461 31 G N 2.938 111.753 108.800 0.025 0.000 2.591 31 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.298 31 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.298 31 G C 0.053 174.975 174.900 0.036 0.000 1.195 31 G CA 0.292 45.407 45.100 0.026 0.000 0.989 31 G HN 0.644 nan 8.290 nan 0.000 0.551 32 D N 2.549 122.973 120.400 0.039 0.000 2.413 32 D HA 0.489 5.129 4.640 -0.000 0.000 0.237 32 D C 1.272 177.563 176.300 -0.015 0.000 1.171 32 D CA 0.856 54.885 54.000 0.049 0.000 0.839 32 D CB -0.392 40.450 40.800 0.071 0.000 0.950 32 D HN 0.849 nan 8.370 nan 0.000 0.499 33 A N -0.333 122.488 122.820 0.001 0.000 2.540 33 A HA 0.413 4.733 4.320 -0.000 0.000 0.239 33 A C 1.560 179.099 177.584 -0.076 0.000 1.061 33 A CA 0.624 52.661 52.037 0.001 0.000 0.758 33 A CB 0.070 19.106 19.000 0.060 0.000 0.991 33 A HN 0.390 nan 8.150 nan 0.000 0.502 34 G N 2.159 110.908 108.800 -0.085 0.000 2.176 34 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.252 34 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.252 34 G C 0.694 175.396 174.900 -0.329 0.000 1.024 34 G CA 0.881 45.837 45.100 -0.241 0.000 0.755 34 G HN 1.539 nan 8.290 nan 0.000 0.507 35 R N 0.326 120.640 120.500 -0.311 0.000 2.341 35 R HA 0.094 4.434 4.340 -0.000 0.000 0.213 35 R C 1.409 177.526 176.300 -0.304 0.000 1.082 35 R CA 1.879 57.643 56.100 -0.560 0.000 1.017 35 R CB -0.117 29.731 30.300 -0.753 0.000 0.860 35 R HN 0.455 nan 8.270 nan 0.000 0.473 36 D N -1.537 118.780 120.400 -0.139 0.000 2.527 36 D HA 0.139 4.779 4.640 -0.000 0.000 0.224 36 D C 0.469 176.765 176.300 -0.006 0.000 1.217 36 D CA -0.297 53.674 54.000 -0.048 0.000 0.819 36 D CB 0.372 41.137 40.800 -0.059 0.000 1.061 36 D HN 0.020 nan 8.370 nan 0.000 0.515 37 K N 0.356 120.772 120.400 0.027 0.000 3.248 37 K HA 0.094 4.414 4.320 -0.000 0.000 0.255 37 K C 1.867 178.611 176.600 0.241 0.000 1.395 37 K CA 0.157 56.512 56.287 0.113 0.000 1.139 37 K CB -0.407 32.199 32.500 0.177 0.000 2.091 37 K HN 0.112 nan 8.250 nan 0.000 0.408 38 H N 0.976 120.143 119.070 0.162 0.000 2.470 38 H HA 0.187 4.743 4.556 -0.000 0.000 0.289 38 H C -0.020 175.447 175.328 0.232 0.000 1.033 38 H CA 0.752 56.918 56.048 0.197 0.000 1.331 38 H CB 0.240 30.075 29.762 0.121 0.000 1.414 38 H HN 0.279 nan 8.280 nan 0.000 0.545 39 E N 0.995 121.098 120.200 -0.162 0.000 2.815 39 E HA 0.105 4.455 4.350 -0.000 0.000 0.211 39 E C 0.368 176.993 176.600 0.042 0.000 1.004 39 E CA -0.492 55.889 56.400 -0.032 0.000 1.173 39 E CB -0.035 29.590 29.700 -0.125 0.000 1.163 39 E HN 0.455 nan 8.360 nan 0.000 0.449 40 F N -0.118 119.820 119.950 -0.019 0.000 2.293 40 F HA -0.040 4.486 4.527 -0.000 0.000 0.300 40 F C 1.034 176.860 175.800 0.043 0.000 1.086 40 F CA 0.319 58.272 58.000 -0.078 0.000 1.375 40 F CB -0.519 38.377 39.000 -0.173 0.000 1.045 40 F HN 0.016 nan 8.300 nan 0.000 0.516 41 H N 2.507 121.132 119.070 -0.742 0.000 3.064 41 H HA -0.027 4.528 4.556 -0.000 0.000 0.329 41 H C 0.421 175.646 175.328 -0.172 0.000 1.020 41 H CA 0.815 56.531 56.048 -0.554 0.000 1.402 41 H CB -0.194 29.240 29.762 -0.545 0.000 1.379 41 H HN 0.448 nan 8.280 nan 0.000 0.594 42 N N 0.389 119.086 118.700 -0.005 0.000 2.708 42 N HA -0.229 4.511 4.740 -0.000 0.000 0.251 42 N C -0.794 174.669 175.510 -0.079 0.000 1.123 42 N CA 0.454 53.483 53.050 -0.036 0.000 0.739 42 N CB -1.188 37.253 38.487 -0.077 0.000 1.113 42 N HN 0.637 nan 8.380 nan 0.000 0.561 43 H N 0.556 119.627 119.070 0.001 0.000 2.463 43 H HA 0.285 4.841 4.556 -0.000 0.000 0.332 43 H C 0.000 175.344 175.328 0.025 0.000 1.127 43 H CA -0.563 55.491 56.048 0.011 0.000 1.238 43 H CB 0.874 30.647 29.762 0.019 0.000 1.478 43 H HN 0.074 nan 8.280 nan 0.000 0.499 44 E N 4.616 124.904 120.200 0.147 0.000 2.376 44 E HA 0.058 4.407 4.350 -0.000 0.000 0.266 44 E C -1.949 174.711 176.600 0.099 0.000 1.009 44 E CA -1.645 54.810 56.400 0.093 0.000 0.902 44 E CB 0.404 30.141 29.700 0.060 0.000 0.972 44 E HN 0.479 nan 8.360 nan 0.000 0.439 45 P HA -0.033 nan 4.420 nan 0.000 0.267 45 P C -0.171 177.150 177.300 0.035 0.000 1.200 45 P CA 0.169 63.301 63.100 0.054 0.000 0.772 45 P CB 0.649 32.373 31.700 0.041 0.000 0.855 46 L N 1.334 122.569 121.223 0.019 0.000 2.467 46 L HA 0.466 4.806 4.340 -0.000 0.000 0.270 46 L C 1.309 178.185 176.870 0.009 0.000 1.205 46 L CA 0.927 55.772 54.840 0.008 0.000 0.828 46 L CB -0.382 41.673 42.059 -0.006 0.000 1.101 46 L HN 0.854 nan 8.230 nan 0.000 0.479 47 G N 1.779 110.585 108.800 0.010 0.000 2.357 47 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.643 47 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.643 47 G C -1.505 173.405 174.900 0.016 0.000 1.358 47 G CA -0.950 44.157 45.100 0.011 0.000 0.986 47 G HN 0.459 nan 8.290 nan 0.000 0.620 48 K N -0.213 120.198 120.400 0.018 0.000 2.138 48 K HA 0.704 5.024 4.320 -0.000 0.000 0.263 48 K C -0.447 176.172 176.600 0.031 0.000 0.965 48 K CA -0.516 55.786 56.287 0.025 0.000 0.868 48 K CB 1.788 34.304 32.500 0.026 0.000 1.083 48 K HN 0.558 nan 8.250 nan 0.000 0.443 49 S N 1.560 117.282 115.700 0.037 0.000 2.672 49 S HA 0.618 5.088 4.470 -0.000 0.000 0.291 49 S C -0.172 174.467 174.600 0.065 0.000 1.145 49 S CA 0.304 58.531 58.200 0.045 0.000 1.013 49 S CB 0.881 64.101 63.200 0.033 0.000 1.017 49 S HN 0.953 nan 8.310 nan 0.000 0.487 50 G N 3.722 112.582 108.800 0.100 0.000 2.645 50 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.246 50 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.246 50 G C -0.526 174.530 174.900 0.260 0.000 1.322 50 G CA 0.377 45.587 45.100 0.184 0.000 0.898 50 G HN 1.865 nan 8.290 nan 0.000 0.573 51 F N -1.938 118.013 119.950 0.003 0.000 2.643 51 F HA 0.897 5.424 4.527 -0.000 0.000 0.314 51 F C -0.514 175.288 175.800 0.002 0.000 1.096 51 F CA -1.444 56.557 58.000 0.003 0.000 0.953 51 F CB 1.617 40.619 39.000 0.003 0.000 1.345 51 F HN 0.568 nan 8.300 nan 0.000 0.468 52 K N 1.868 122.124 120.400 -0.240 0.000 2.316 52 K HA 0.516 4.836 4.320 -0.000 0.000 0.251 52 K C -1.009 175.454 176.600 -0.228 0.000 0.934 52 K CA -1.009 55.083 56.287 -0.324 0.000 0.802 52 K CB 2.553 34.973 32.500 -0.133 0.000 1.171 52 K HN 0.639 nan 8.250 nan 0.000 0.426 53 R N 2.193 122.537 120.500 -0.259 0.000 2.457 53 R HA 0.274 4.614 4.340 -0.000 0.000 0.284 53 R C -2.193 174.089 176.300 -0.031 0.000 1.024 53 R CA -1.836 54.221 56.100 -0.071 0.000 1.025 53 R CB 0.448 30.707 30.300 -0.068 0.000 1.063 53 R HN 0.408 nan 8.270 nan 0.000 0.493 54 P HA -0.067 nan 4.420 nan 0.000 0.264 54 P C -0.206 177.091 177.300 -0.005 0.000 1.193 54 P CA 0.262 63.367 63.100 0.007 0.000 0.763 54 P CB 0.665 32.378 31.700 0.023 0.000 0.810 55 Q N 2.411 122.205 119.800 -0.011 0.000 2.268 55 Q HA -0.217 4.123 4.340 -0.000 0.000 0.210 55 Q C 1.544 177.538 176.000 -0.009 0.000 0.988 55 Q CA 1.821 57.615 55.803 -0.015 0.000 0.883 55 Q CB -0.271 28.457 28.738 -0.016 0.000 0.911 55 Q HN 0.636 nan 8.270 nan 0.000 0.430 56 K N -0.607 119.792 120.400 -0.001 0.000 2.444 56 K HA 0.081 4.401 4.320 -0.000 0.000 0.193 56 K C 1.133 177.738 176.600 0.008 0.000 1.024 56 K CA 0.447 56.736 56.287 0.003 0.000 1.077 56 K CB 0.568 33.071 32.500 0.005 0.000 0.833 56 K HN -0.039 nan 8.250 nan 0.000 0.517 57 V N 0.910 120.830 119.914 0.010 0.000 3.578 57 V HA 0.045 4.165 4.120 -0.000 0.000 0.290 57 V C 0.265 176.367 176.094 0.014 0.000 1.376 57 V CA -0.085 62.226 62.300 0.018 0.000 1.083 57 V CB -0.085 31.754 31.823 0.026 0.000 0.911 57 V HN 0.272 nan 8.190 nan 0.000 0.433 58 Q N 1.496 121.296 119.800 0.000 0.000 2.322 58 Q HA 0.352 4.692 4.340 -0.000 0.000 0.256 58 Q C -0.463 175.531 176.000 -0.010 0.000 0.960 58 Q CA -0.003 55.794 55.803 -0.011 0.000 0.934 58 Q CB 1.394 30.114 28.738 -0.030 0.000 1.200 58 Q HN 0.574 nan 8.270 nan 0.000 0.435 59 E N 2.025 122.224 120.200 -0.002 0.000 2.266 59 E HA 0.163 4.513 4.350 -0.000 0.000 0.277 59 E C -0.676 175.881 176.600 -0.071 0.000 1.018 59 E CA -0.330 56.064 56.400 -0.009 0.000 0.840 59 E CB 1.341 31.075 29.700 0.057 0.000 1.082 59 E HN 0.382 nan 8.360 nan 0.000 0.395 60 E N 2.023 122.155 120.200 -0.112 0.000 2.145 60 E HA 0.410 4.760 4.350 -0.000 0.000 0.262 60 E C -1.519 174.916 176.600 -0.275 0.000 0.883 60 E CA -0.679 55.627 56.400 -0.158 0.000 0.748 60 E CB 1.137 30.774 29.700 -0.106 0.000 1.140 60 E HN 0.565 nan 8.360 nan 0.000 0.417 61 A N 3.163 125.743 122.820 -0.401 0.000 2.309 61 A HA 0.664 4.984 4.320 -0.000 0.000 0.298 61 A C -0.189 177.201 177.584 -0.322 0.000 1.165 61 A CA -0.257 51.420 52.037 -0.601 0.000 0.821 61 A CB 1.122 19.571 19.000 -0.919 0.000 1.102 61 A HN 0.636 nan 8.150 nan 0.000 0.500 62 A N 2.570 125.233 122.820 -0.261 0.000 2.279 62 A HA 0.587 4.907 4.320 -0.000 0.000 0.306 62 A C 0.663 178.170 177.584 -0.129 0.000 1.300 62 A CA 0.170 52.117 52.037 -0.151 0.000 0.925 62 A CB -0.493 18.443 19.000 -0.108 0.000 1.152 62 A HN 1.303 nan 8.150 nan 0.000 0.544 63 T N 0.415 114.906 114.554 -0.105 0.000 2.929 63 T HA 0.724 5.073 4.350 -0.000 0.000 0.284 63 T C -0.263 174.399 174.700 -0.064 0.000 1.014 63 T CA -0.619 61.432 62.100 -0.082 0.000 1.051 63 T CB 1.177 70.004 68.868 -0.068 0.000 1.028 63 T HN 0.826 nan 8.240 nan 0.000 0.485 64 I N 0.910 121.446 120.570 -0.058 0.000 2.680 64 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 64 I C -1.626 174.472 176.117 -0.032 0.000 1.244 64 I CA -0.780 60.492 61.300 -0.045 0.000 1.042 64 I CB 2.057 40.026 38.000 -0.050 0.000 1.277 64 I HN 0.657 nan 8.210 nan 0.000 0.423 65 D N 5.722 126.111 120.400 -0.018 0.000 2.264 65 D HA 0.175 4.814 4.640 -0.000 0.000 0.249 65 D C 1.355 177.659 176.300 0.006 0.000 1.070 65 D CA -0.145 53.854 54.000 -0.002 0.000 0.912 65 D CB 2.323 43.123 40.800 -0.001 0.000 1.193 65 D HN 0.462 nan 8.370 nan 0.000 0.427 66 V N 1.424 121.354 119.914 0.027 0.000 2.568 66 V HA -0.228 3.892 4.120 -0.000 0.000 0.253 66 V C 2.194 178.302 176.094 0.023 0.000 1.072 66 V CA 1.529 63.852 62.300 0.039 0.000 1.084 66 V CB -0.661 31.200 31.823 0.063 0.000 0.676 66 V HN 0.549 nan 8.190 nan 0.000 0.469 67 R N 0.636 121.145 120.500 0.016 0.000 2.081 67 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 67 R C 2.454 178.750 176.300 -0.006 0.000 1.131 67 R CA 1.951 58.057 56.100 0.010 0.000 0.960 67 R CB -0.416 29.889 30.300 0.009 0.000 0.856 67 R HN 0.712 nan 8.270 nan 0.000 0.436 68 E N 0.427 120.619 120.200 -0.013 0.000 2.150 68 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 68 E C 1.982 178.557 176.600 -0.042 0.000 0.985 68 E CA 1.217 57.602 56.400 -0.026 0.000 0.814 68 E CB 0.005 29.689 29.700 -0.025 0.000 0.752 68 E HN 0.468 nan 8.360 nan 0.000 0.466 69 I N 0.569 121.116 120.570 -0.039 0.000 2.193 69 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 69 I C 2.248 178.300 176.117 -0.107 0.000 1.084 69 I CA 1.366 62.630 61.300 -0.061 0.000 1.365 69 I CB -0.280 37.702 38.000 -0.030 0.000 1.064 69 I HN 0.045 nan 8.210 nan 0.000 0.410 70 D N 0.782 121.139 120.400 -0.072 0.000 2.178 70 D HA -0.195 4.444 4.640 -0.000 0.000 0.201 70 D C 2.053 178.293 176.300 -0.101 0.000 0.980 70 D CA 1.122 55.074 54.000 -0.080 0.000 0.842 70 D CB 0.142 40.964 40.800 0.037 0.000 0.948 70 D HN 0.297 nan 8.370 nan 0.000 0.472 71 E N -0.688 119.474 120.200 -0.064 0.000 2.285 71 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 71 E C 0.612 177.157 176.600 -0.092 0.000 0.997 71 E CA 0.408 56.778 56.400 -0.050 0.000 0.845 71 E CB 0.208 29.892 29.700 -0.027 0.000 0.782 71 E HN 0.305 nan 8.360 nan 0.000 0.491 72 N N 0.425 119.047 118.700 -0.131 0.000 2.282 72 N HA 0.004 4.744 4.740 -0.000 0.000 0.240 72 N C 1.472 176.850 175.510 -0.220 0.000 1.182 72 N CA 0.199 53.166 53.050 -0.140 0.000 0.874 72 N CB 1.295 39.725 38.487 -0.095 0.000 1.126 72 N HN 0.037 nan 8.380 nan 0.000 0.516 73 V N -0.737 118.953 119.914 -0.374 0.000 2.343 73 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 73 V C 2.529 178.296 176.094 -0.546 0.000 1.051 73 V CA 2.210 64.144 62.300 -0.609 0.000 1.036 73 V CB -1.678 29.474 31.823 -1.119 0.000 0.654 73 V HN 0.271 nan 8.190 nan 0.000 0.451 74 T N -1.037 113.288 114.554 -0.381 0.000 2.951 74 T HA 0.048 4.398 4.350 -0.000 0.000 0.268 74 T C 1.833 176.489 174.700 -0.073 0.000 1.073 74 T CA 1.549 63.559 62.100 -0.149 0.000 1.134 74 T CB -0.558 68.281 68.868 -0.049 0.000 0.884 74 T HN 0.484 nan 8.240 nan 0.000 0.479 75 L N -0.247 120.918 121.223 -0.096 0.000 2.341 75 L HA 0.330 4.669 4.340 -0.000 0.000 0.214 75 L C 1.498 178.337 176.870 -0.051 0.000 1.115 75 L CA 0.473 55.279 54.840 -0.057 0.000 0.820 75 L CB -0.318 41.707 42.059 -0.057 0.000 0.944 75 L HN 0.219 nan 8.230 nan 0.000 0.452 76 L N 0.732 121.905 121.223 -0.082 0.000 2.934 76 L HA 0.207 4.547 4.340 -0.000 0.000 0.233 76 L C 1.663 178.525 176.870 -0.014 0.000 1.358 76 L CA -0.386 54.419 54.840 -0.058 0.000 1.233 76 L CB 0.225 42.231 42.059 -0.089 0.000 1.594 76 L HN 0.093 nan 8.230 nan 0.000 0.439 77 A N 0.217 123.045 122.820 0.014 0.000 2.167 77 A HA 0.058 4.377 4.320 -0.000 0.000 0.214 77 A C 2.207 179.821 177.584 0.050 0.000 1.151 77 A CA 1.086 53.158 52.037 0.059 0.000 0.735 77 A CB -0.072 18.960 19.000 0.054 0.000 0.802 77 A HN 0.530 nan 8.150 nan 0.000 0.467 78 A N -0.427 122.410 122.820 0.029 0.000 2.235 78 A HA 0.240 4.560 4.320 -0.000 0.000 0.208 78 A C 0.208 177.809 177.584 0.029 0.000 1.172 78 A CA 0.664 52.715 52.037 0.023 0.000 0.786 78 A CB -0.260 18.747 19.000 0.012 0.000 0.804 78 A HN 0.503 nan 8.150 nan 0.000 0.479 79 D N -0.934 119.492 120.400 0.043 0.000 2.621 79 D HA 0.444 5.084 4.640 -0.000 0.000 0.255 79 D C -1.072 175.275 176.300 0.078 0.000 1.122 79 D CA -0.624 53.408 54.000 0.053 0.000 1.096 79 D CB 0.450 41.279 40.800 0.048 0.000 1.282 79 D HN -0.017 nan 8.370 nan 0.000 0.619 80 D N -0.173 120.275 120.400 0.080 0.000 2.425 80 D HA 0.233 4.873 4.640 -0.000 0.000 0.247 80 D C -0.624 175.744 176.300 0.112 0.000 1.147 80 D CA 0.051 54.096 54.000 0.076 0.000 0.879 80 D CB 0.902 41.736 40.800 0.057 0.000 1.179 80 D HN -0.105 nan 8.370 nan 0.000 0.456 81 V N 2.387 122.326 119.914 0.043 0.000 2.239 81 V HA 0.523 4.643 4.120 -0.000 0.000 0.267 81 V C 0.724 176.739 176.094 -0.133 0.000 1.056 81 V CA -0.619 61.636 62.300 -0.075 0.000 0.830 81 V CB 0.448 32.214 31.823 -0.096 0.000 1.090 81 V HN 0.673 nan 8.190 nan 0.000 0.459 82 A N 4.143 126.893 122.820 -0.117 0.000 2.710 82 A HA 0.631 4.951 4.320 -0.000 0.000 0.253 82 A C 0.716 178.217 177.584 -0.138 0.000 1.658 82 A CA -0.398 51.585 52.037 -0.090 0.000 0.851 82 A CB 0.185 19.168 19.000 -0.029 0.000 1.658 82 A HN 0.826 nan 8.150 nan 0.000 0.585 90 R N 2.768 123.403 120.500 0.224 0.000 2.451 90 R HA 0.841 5.181 4.340 -0.000 0.000 0.307 90 R C -2.323 174.053 176.300 0.126 0.000 0.965 90 R CA -0.646 55.536 56.100 0.137 0.000 0.865 90 R CB 2.099 32.448 30.300 0.082 0.000 1.174 90 R HN 0.573 nan 8.270 nan 0.000 0.455 91 V N 4.039 124.015 119.914 0.103 0.000 2.623 91 V HA 0.257 4.377 4.120 -0.000 0.000 0.304 91 V C -1.406 174.728 176.094 0.067 0.000 1.054 91 V CA -0.782 61.562 62.300 0.072 0.000 0.882 91 V CB 2.089 33.937 31.823 0.041 0.000 1.002 91 V HN 0.788 nan 8.190 nan 0.000 0.424 92 D N 4.558 124.990 120.400 0.052 0.000 2.339 92 D HA 0.248 4.888 4.640 -0.000 0.000 0.241 92 D C 1.026 177.343 176.300 0.028 0.000 1.183 92 D CA 0.044 54.073 54.000 0.048 0.000 0.859 92 D CB 1.893 42.717 40.800 0.039 0.000 1.067 92 D HN 0.317 nan 8.370 nan 0.000 0.484 93 V N 5.273 125.201 119.914 0.025 0.000 2.469 93 V HA -0.232 3.888 4.120 -0.000 0.000 0.251 93 V C 2.349 178.433 176.094 -0.017 0.000 1.064 93 V CA 1.535 63.831 62.300 -0.007 0.000 1.066 93 V CB -0.531 31.268 31.823 -0.041 0.000 0.667 93 V HN 0.565 nan 8.190 nan 0.000 0.461 94 R N 0.276 120.771 120.500 -0.008 0.000 2.193 94 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 94 R C 1.568 177.865 176.300 -0.006 0.000 1.110 94 R CA 1.400 57.496 56.100 -0.007 0.000 0.988 94 R CB -0.233 30.069 30.300 0.004 0.000 0.871 94 R HN 0.618 nan 8.270 nan 0.000 0.458 95 D N -0.595 119.804 120.400 -0.002 0.000 2.360 95 D HA 0.012 4.652 4.640 -0.000 0.000 0.210 95 D C 1.418 177.712 176.300 -0.009 0.000 1.047 95 D CA 0.453 54.451 54.000 -0.003 0.000 0.854 95 D CB 0.712 41.514 40.800 0.004 0.000 0.936 95 D HN 0.054 nan 8.370 nan 0.000 0.514 96 V N 0.754 120.660 119.914 -0.014 0.000 2.492 96 V HA -0.023 4.097 4.120 -0.000 0.000 0.241 96 V C 1.234 177.313 176.094 -0.026 0.000 1.041 96 V CA 0.447 62.735 62.300 -0.021 0.000 1.057 96 V CB 0.101 31.909 31.823 -0.025 0.000 0.711 96 V HN -0.092 nan 8.190 nan 0.000 0.468 97 V N 1.790 121.686 119.914 -0.029 0.000 2.655 97 V HA 0.084 4.204 4.120 -0.000 0.000 0.300 97 V C 0.325 176.401 176.094 -0.030 0.000 1.044 97 V CA -0.179 62.101 62.300 -0.034 0.000 1.095 97 V CB 0.102 31.900 31.823 -0.042 0.000 0.952 97 V HN 0.489 nan 8.190 nan 0.000 0.485 98 E N 2.639 122.821 120.200 -0.030 0.000 2.314 98 E HA 0.365 4.715 4.350 -0.000 0.000 0.262 98 E C 0.351 176.932 176.600 -0.032 0.000 1.093 98 E CA -0.358 56.025 56.400 -0.027 0.000 0.908 98 E CB 0.518 30.203 29.700 -0.026 0.000 1.091 98 E HN 0.775 nan 8.360 nan 0.000 0.425 99 E N -0.818 119.365 120.200 -0.029 0.000 3.496 99 E HA -0.296 4.054 4.350 -0.000 0.000 0.300 99 E C 0.334 176.913 176.600 -0.035 0.000 0.877 99 E CA 0.615 56.996 56.400 -0.032 0.000 1.050 99 E CB -1.419 28.259 29.700 -0.037 0.000 1.532 99 E HN 0.529 nan 8.360 nan 0.000 0.447 100 A N 0.294 123.095 122.820 -0.032 0.000 2.265 100 A HA -0.057 4.263 4.320 -0.000 0.000 0.213 100 A C 1.334 178.905 177.584 -0.021 0.000 1.255 100 A CA 0.795 52.814 52.037 -0.031 0.000 0.862 100 A CB 0.070 19.054 19.000 -0.027 0.000 0.852 100 A HN 0.282 nan 8.150 nan 0.000 0.484 101 D N 0.508 120.896 120.400 -0.019 0.000 2.320 101 D HA -0.099 4.541 4.640 -0.000 0.000 0.228 101 D C 0.776 177.068 176.300 -0.013 0.000 0.978 101 D CA 1.150 55.143 54.000 -0.013 0.000 0.905 101 D CB -0.387 40.407 40.800 -0.012 0.000 1.051 101 D HN 0.678 nan 8.370 nan 0.000 0.471 102 D N 1.191 121.579 120.400 -0.019 0.000 2.349 102 D HA 0.111 4.751 4.640 -0.000 0.000 0.224 102 D C 0.501 176.783 176.300 -0.030 0.000 1.029 102 D CA -0.046 53.941 54.000 -0.021 0.000 0.879 102 D CB 0.338 41.125 40.800 -0.022 0.000 0.906 102 D HN -0.041 nan 8.370 nan 0.000 0.528 103 A N 0.804 123.601 122.820 -0.038 0.000 2.316 103 A HA 0.205 4.525 4.320 -0.000 0.000 0.284 103 A C 0.627 178.186 177.584 -0.041 0.000 1.115 103 A CA -0.442 51.558 52.037 -0.062 0.000 0.812 103 A CB 1.129 20.079 19.000 -0.083 0.000 1.064 103 A HN -0.065 nan 8.150 nan 0.000 0.489 104 D N -0.747 119.616 120.400 -0.061 0.000 2.097 104 D HA 0.027 4.667 4.640 -0.000 0.000 0.197 104 D C 0.080 176.457 176.300 0.128 0.000 0.984 104 D CA 2.493 56.505 54.000 0.020 0.000 0.826 104 D CB 0.017 40.834 40.800 0.029 0.000 0.973 104 D HN 0.646 nan 8.370 nan 0.000 0.460 105 Y N -3.216 117.067 120.300 -0.029 0.000 2.638 105 Y HA 0.553 5.103 4.550 -0.000 0.000 0.335 105 Y C -1.561 174.306 175.900 -0.055 0.000 1.155 105 Y CA -1.544 56.534 58.100 -0.038 0.000 1.046 105 Y CB 0.987 39.426 38.460 -0.034 0.000 1.303 105 Y HN -0.351 nan 8.280 nan 0.000 0.460 106 V N 2.533 122.541 119.914 0.157 0.000 2.370 106 V HA 0.459 4.579 4.120 -0.000 0.000 0.283 106 V C -0.400 175.712 176.094 0.029 0.000 1.023 106 V CA -0.769 61.543 62.300 0.019 0.000 0.857 106 V CB 1.040 32.847 31.823 -0.026 0.000 0.985 106 V HN 0.748 nan 8.190 nan 0.000 0.443 107 K N 3.713 124.095 120.400 -0.029 0.000 2.270 107 K HA 0.713 5.032 4.320 -0.000 0.000 0.255 107 K C -1.342 175.164 176.600 -0.156 0.000 0.936 107 K CA -0.580 55.668 56.287 -0.065 0.000 0.809 107 K CB 2.077 34.612 32.500 0.057 0.000 1.131 107 K HN 0.477 nan 8.250 nan 0.000 0.427 108 V N 6.005 125.748 119.914 -0.285 0.000 2.370 108 V HA 0.323 4.443 4.120 -0.000 0.000 0.279 108 V C -0.048 176.016 176.094 -0.050 0.000 1.029 108 V CA -0.765 61.416 62.300 -0.199 0.000 0.870 108 V CB 0.942 32.583 31.823 -0.304 0.000 0.984 108 V HN 0.691 nan 8.190 nan 0.000 0.451 109 L N 3.541 124.758 121.223 -0.010 0.000 2.360 109 L HA 0.638 4.978 4.340 -0.000 0.000 0.271 109 L C 1.098 177.996 176.870 0.046 0.000 1.057 109 L CA -0.445 54.410 54.840 0.025 0.000 0.803 109 L CB 1.359 43.422 42.059 0.008 0.000 1.207 109 L HN 0.739 nan 8.230 nan 0.000 0.445 110 G N 1.385 110.218 108.800 0.056 0.000 4.126 110 G HA2 0.507 4.467 3.960 -0.000 0.000 0.282 110 G HA3 0.507 4.467 3.960 -0.000 0.000 0.282 110 G C -0.149 174.774 174.900 0.038 0.000 1.221 110 G CA -0.092 45.042 45.100 0.057 0.000 1.527 110 G HN 0.617 nan 8.290 nan 0.000 0.612 111 A N 0.645 123.483 122.820 0.029 0.000 2.287 111 A HA 0.961 5.281 4.320 -0.000 0.000 0.317 111 A C 0.680 178.276 177.584 0.020 0.000 1.220 111 A CA 0.142 52.191 52.037 0.021 0.000 0.835 111 A CB 0.856 19.863 19.000 0.013 0.000 1.180 111 A HN 1.963 nan 8.150 nan 0.000 0.500 112 G N 1.487 110.298 108.800 0.019 0.000 2.483 112 G HA2 0.081 4.041 3.960 -0.000 0.000 0.521 112 G HA3 0.081 4.041 3.960 -0.000 0.000 0.521 112 G C -0.761 174.153 174.900 0.024 0.000 1.278 112 G CA -0.608 44.503 45.100 0.019 0.000 0.965 112 G HN 0.954 nan 8.290 nan 0.000 0.504 113 Q N -1.454 118.361 119.800 0.025 0.000 2.205 113 Q HA 0.656 4.996 4.340 -0.000 0.000 0.249 113 Q C -0.313 175.712 176.000 0.042 0.000 0.948 113 Q CA -0.843 54.977 55.803 0.029 0.000 0.895 113 Q CB 2.452 31.204 28.738 0.023 0.000 1.249 113 Q HN 0.700 nan 8.270 nan 0.000 0.458 114 V N 1.948 121.889 119.914 0.046 0.000 2.327 114 V HA 0.287 4.407 4.120 -0.000 0.000 0.272 114 V C 0.108 176.239 176.094 0.062 0.000 1.019 114 V CA -0.558 61.784 62.300 0.070 0.000 0.814 114 V CB 0.723 32.587 31.823 0.069 0.000 1.040 114 V HN 0.711 nan 8.190 nan 0.000 0.440 115 R N 1.340 121.880 120.500 0.066 0.000 2.320 115 R HA 0.277 4.616 4.340 -0.000 0.000 0.211 115 R C 0.224 176.397 176.300 -0.212 0.000 0.931 115 R CA 0.233 56.302 56.100 -0.052 0.000 1.071 115 R CB 0.068 30.317 30.300 -0.086 0.000 1.025 115 R HN 0.675 nan 8.270 nan 0.000 0.495 116 H N 0.326 119.423 119.070 0.045 0.000 2.907 116 H HA 0.143 4.699 4.556 -0.000 0.000 0.361 116 H C -0.555 174.833 175.328 0.100 0.000 1.194 116 H CA -0.944 55.159 56.048 0.091 0.000 1.152 116 H CB 1.770 31.584 29.762 0.086 0.000 1.867 116 H HN 0.144 nan 8.280 nan 0.000 0.561 117 E N 2.078 122.441 120.200 0.271 0.000 2.001 117 E HA 0.400 4.750 4.350 -0.000 0.000 0.279 117 E C -0.797 175.933 176.600 0.216 0.000 1.045 117 E CA -0.355 56.152 56.400 0.179 0.000 0.833 117 E CB 0.631 30.401 29.700 0.116 0.000 1.077 117 E HN 0.244 nan 8.360 nan 0.000 0.397 118 L N 2.812 124.133 121.223 0.163 0.000 2.331 118 L HA 0.430 4.770 4.340 -0.000 0.000 0.275 118 L C -0.191 176.740 176.870 0.102 0.000 1.022 118 L CA -0.837 54.093 54.840 0.149 0.000 0.812 118 L CB 2.172 44.304 42.059 0.121 0.000 1.257 118 L HN 0.534 nan 8.230 nan 0.000 0.435 119 T N 3.888 118.506 114.554 0.107 0.000 2.977 119 T HA 0.496 4.846 4.350 -0.000 0.000 0.346 119 T C -0.304 174.456 174.700 0.101 0.000 1.140 119 T CA -0.386 61.759 62.100 0.075 0.000 1.040 119 T CB 0.244 69.150 68.868 0.063 0.000 1.046 119 T HN 0.235 nan 8.240 nan 0.000 0.494 120 L N 3.993 125.290 121.223 0.124 0.000 2.289 120 L HA 0.621 4.961 4.340 -0.000 0.000 0.285 120 L C -0.192 176.862 176.870 0.308 0.000 1.049 120 L CA -0.894 54.079 54.840 0.221 0.000 0.804 120 L CB 1.206 43.472 42.059 0.345 0.000 1.195 120 L HN 0.494 nan 8.230 nan 0.000 0.428 121 I N 3.242 123.958 120.570 0.244 0.000 2.354 121 I HA 0.717 4.887 4.170 -0.000 0.000 0.286 121 I C 0.014 176.235 176.117 0.174 0.000 1.007 121 I CA -0.136 61.300 61.300 0.227 0.000 1.167 121 I CB 1.485 39.558 38.000 0.122 0.000 1.320 121 I HN 0.708 nan 8.210 nan 0.000 0.458 122 A N 4.415 127.353 122.820 0.197 0.000 2.609 122 A HA 0.452 4.772 4.320 -0.000 0.000 0.291 122 A C -0.011 177.556 177.584 -0.027 0.000 1.096 122 A CA -0.614 51.376 52.037 -0.078 0.000 0.684 122 A CB 1.326 20.031 19.000 -0.492 0.000 1.282 122 A HN 0.628 nan 8.150 nan 0.000 0.412 123 D N -0.019 120.342 120.400 -0.064 0.000 2.144 123 D HA 0.000 4.640 4.640 -0.000 0.000 0.200 123 D C -0.359 175.902 176.300 -0.065 0.000 0.978 123 D CA 1.724 55.708 54.000 -0.028 0.000 0.833 123 D CB 0.345 41.155 40.800 0.017 0.000 0.961 123 D HN 0.533 nan 8.370 nan 0.000 0.470 124 D N -1.777 118.541 120.400 -0.136 0.000 2.661 124 D HA 0.382 5.022 4.640 -0.000 0.000 0.228 124 D C -1.550 174.585 176.300 -0.275 0.000 1.210 124 D CA -0.572 53.379 54.000 -0.081 0.000 0.826 124 D CB 1.474 42.258 40.800 -0.025 0.000 1.542 124 D HN -0.271 nan 8.370 nan 0.000 0.447 125 F N 0.349 120.319 119.950 0.034 0.000 2.613 125 F HA 0.473 5.000 4.527 -0.000 0.000 0.314 125 F C 0.679 176.498 175.800 0.032 0.000 1.075 125 F CA -0.676 57.344 58.000 0.034 0.000 0.945 125 F CB 2.049 41.062 39.000 0.021 0.000 1.310 125 F HN 0.216 nan 8.300 nan 0.000 0.467 126 S N -0.368 115.469 115.700 0.229 0.000 2.713 126 S HA 0.289 4.759 4.470 -0.000 0.000 0.283 126 S C 0.772 175.447 174.600 0.126 0.000 1.161 126 S CA -0.623 57.660 58.200 0.138 0.000 0.999 126 S CB 1.584 64.841 63.200 0.095 0.000 1.039 126 S HN 0.828 nan 8.310 nan 0.000 0.548 127 E N 0.720 120.968 120.200 0.080 0.000 2.204 127 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 127 E C 1.717 178.348 176.600 0.051 0.000 0.989 127 E CA 1.089 57.522 56.400 0.056 0.000 0.824 127 E CB -0.725 28.999 29.700 0.040 0.000 0.756 127 E HN 0.902 nan 8.360 nan 0.000 0.477 128 G N -0.001 108.834 108.800 0.058 0.000 2.683 128 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.213 128 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.213 128 G C 1.482 176.423 174.900 0.068 0.000 1.142 128 G CA 0.489 45.620 45.100 0.052 0.000 0.793 128 G HN 0.318 nan 8.290 nan 0.000 0.534 129 A N 0.614 123.497 122.820 0.105 0.000 1.970 129 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 129 A C 2.359 180.013 177.584 0.117 0.000 1.170 129 A CA 0.958 53.088 52.037 0.155 0.000 0.645 129 A CB -0.184 18.982 19.000 0.278 0.000 0.816 129 A HN 0.297 nan 8.150 nan 0.000 0.447 130 R N -0.451 120.086 120.500 0.061 0.000 2.052 130 R HA -0.034 4.306 4.340 -0.000 0.000 0.226 130 R C 2.072 178.366 176.300 -0.010 0.000 1.145 130 R CA 1.266 57.350 56.100 -0.026 0.000 0.952 130 R CB -0.343 29.926 30.300 -0.051 0.000 0.847 130 R HN 0.602 nan 8.270 nan 0.000 0.431 131 E N 0.692 120.896 120.200 0.007 0.000 2.147 131 E HA -0.245 4.104 4.350 -0.000 0.000 0.199 131 E C 1.823 178.431 176.600 0.012 0.000 1.005 131 E CA 1.453 57.858 56.400 0.008 0.000 0.810 131 E CB 0.040 29.748 29.700 0.014 0.000 0.736 131 E HN 0.268 nan 8.360 nan 0.000 0.460 132 K N -0.046 120.368 120.400 0.024 0.000 2.243 132 K HA -0.016 4.304 4.320 -0.000 0.000 0.201 132 K C 1.992 178.611 176.600 0.031 0.000 1.051 132 K CA 0.544 56.848 56.287 0.030 0.000 0.970 132 K CB 0.409 32.932 32.500 0.040 0.000 0.755 132 K HN -0.021 nan 8.250 nan 0.000 0.465 133 V N 0.874 120.805 119.914 0.028 0.000 2.599 133 V HA -0.088 4.032 4.120 -0.000 0.000 0.245 133 V C 1.767 177.865 176.094 0.007 0.000 1.046 133 V CA 1.331 63.647 62.300 0.027 0.000 1.065 133 V CB -0.058 31.781 31.823 0.027 0.000 0.703 133 V HN 0.224 nan 8.190 nan 0.000 0.464 134 E N 0.579 120.772 120.200 -0.012 0.000 2.152 134 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 134 E C 2.192 178.789 176.600 -0.005 0.000 0.983 134 E CA 1.021 57.410 56.400 -0.019 0.000 0.818 134 E CB -0.270 29.410 29.700 -0.033 0.000 0.758 134 E HN 0.596 nan 8.360 nan 0.000 0.467 135 G N -0.126 108.675 108.800 0.001 0.000 2.744 135 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.211 135 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.211 135 G C 0.968 175.873 174.900 0.009 0.000 1.143 135 G CA 0.507 45.610 45.100 0.004 0.000 0.788 135 G HN 0.242 nan 8.290 nan 0.000 0.534 136 A N -0.178 122.651 122.820 0.015 0.000 2.637 136 A HA 0.585 4.905 4.320 -0.000 0.000 0.293 136 A C 1.231 178.830 177.584 0.026 0.000 1.216 136 A CA 0.537 52.587 52.037 0.021 0.000 0.956 136 A CB -0.390 18.628 19.000 0.030 0.000 1.174 136 A HN 1.467 nan 8.150 nan 0.000 0.525 137 G N -0.838 107.972 108.800 0.017 0.000 2.473 137 G HA2 0.329 4.289 3.960 -0.000 0.000 0.289 137 G HA3 0.329 4.289 3.960 -0.000 0.000 0.289 137 G C 0.371 175.286 174.900 0.024 0.000 1.084 137 G CA 0.244 45.354 45.100 0.017 0.000 1.215 137 G HN 1.844 nan 8.290 nan 0.000 0.527 138 G N -0.980 107.828 108.800 0.013 0.000 2.548 138 G HA2 1.019 4.979 3.960 -0.000 0.000 0.301 138 G HA3 1.019 4.979 3.960 -0.000 0.000 0.301 138 G C -0.363 174.528 174.900 -0.015 0.000 1.349 138 G CA 0.591 45.699 45.100 0.013 0.000 0.792 138 G HN 1.847 nan 8.290 nan 0.000 0.481 139 S N -1.737 113.950 115.700 -0.022 0.000 2.600 139 S HA 0.799 5.268 4.470 -0.000 0.000 0.300 139 S C -1.239 173.293 174.600 -0.114 0.000 1.087 139 S CA -0.866 57.296 58.200 -0.062 0.000 0.965 139 S CB 2.138 65.313 63.200 -0.042 0.000 1.089 139 S HN 0.982 nan 8.310 nan 0.000 0.496 140 V N 1.657 121.442 119.914 -0.216 0.000 2.407 140 V HA 0.438 4.557 4.120 -0.000 0.000 0.291 140 V C -0.674 175.227 176.094 -0.322 0.000 1.018 140 V CA -0.411 61.614 62.300 -0.459 0.000 0.842 140 V CB 1.311 32.656 31.823 -0.798 0.000 0.996 140 V HN 0.976 nan 8.190 nan 0.000 0.426 141 E N 4.195 124.302 120.200 -0.154 0.000 2.133 141 E HA 0.425 4.775 4.350 -0.000 0.000 0.274 141 E C -1.115 175.568 176.600 0.138 0.000 0.930 141 E CA -0.832 55.565 56.400 -0.006 0.000 0.770 141 E CB 2.326 32.048 29.700 0.038 0.000 1.104 141 E HN 0.354 nan 8.360 nan 0.000 0.403 142 L N 2.940 124.227 121.223 0.106 0.000 2.312 142 L HA 0.231 4.571 4.340 -0.000 0.000 0.281 142 L C 0.153 177.086 176.870 0.104 0.000 1.070 142 L CA 0.210 55.151 54.840 0.168 0.000 0.805 142 L CB 1.388 43.512 42.059 0.109 0.000 1.174 142 L HN 0.494 nan 8.230 nan 0.000 0.434 143 T N 1.862 116.475 114.554 0.098 0.000 2.754 143 T HA 0.080 4.430 4.350 -0.000 0.000 0.286 143 T C 0.666 175.385 174.700 0.032 0.000 0.997 143 T CA -0.271 61.864 62.100 0.057 0.000 0.982 143 T CB 0.364 69.260 68.868 0.046 0.000 1.027 143 T HN 0.597 nan 8.240 nan 0.000 0.529 144 D N -0.232 120.182 120.400 0.022 0.000 2.264 144 D HA -0.001 4.638 4.640 -0.000 0.000 0.208 144 D C 1.873 178.174 176.300 0.003 0.000 0.966 144 D CA 0.335 54.342 54.000 0.012 0.000 0.864 144 D CB -0.071 40.736 40.800 0.012 0.000 0.933 144 D HN 0.310 nan 8.370 nan 0.000 0.499 145 L N 0.004 121.228 121.223 0.002 0.000 2.179 145 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 145 L C 2.079 178.926 176.870 -0.040 0.000 1.096 145 L CA 0.817 55.650 54.840 -0.011 0.000 0.779 145 L CB -0.073 41.986 42.059 0.001 0.000 0.922 145 L HN 0.101 nan 8.230 nan 0.000 0.443 146 G N -0.951 107.832 108.800 -0.028 0.000 2.776 146 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.209 146 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.209 146 G C 0.669 175.550 174.900 -0.033 0.000 1.145 146 G CA -0.148 44.925 45.100 -0.045 0.000 0.791 146 G HN 0.437 nan 8.290 nan 0.000 0.530 147 E N 0.395 120.581 120.200 -0.022 0.000 2.545 147 E HA 0.118 4.468 4.350 -0.000 0.000 0.271 147 E C 0.714 177.298 176.600 -0.027 0.000 1.508 147 E CA -0.083 56.307 56.400 -0.016 0.000 1.774 147 E CB 0.159 29.855 29.700 -0.007 0.000 1.460 147 E HN 0.554 nan 8.360 nan 0.000 0.449 148 E N 0.239 120.411 120.200 -0.047 0.000 2.447 148 E HA 0.074 4.424 4.350 -0.000 0.000 0.204 148 E C 0.334 176.909 176.600 -0.042 0.000 0.977 148 E CA -0.122 56.247 56.400 -0.052 0.000 0.950 148 E CB 0.510 30.157 29.700 -0.089 0.000 0.975 148 E HN 0.062 nan 8.360 nan 0.000 0.496 149 R N 2.266 122.744 120.500 -0.038 0.000 3.641 149 R HA 0.104 4.444 4.340 -0.000 0.000 0.189 149 R C 0.010 176.303 176.300 -0.012 0.000 1.706 149 R CA 0.428 56.514 56.100 -0.023 0.000 1.311 149 R CB -0.196 30.096 30.300 -0.014 0.000 1.330 149 R HN 0.165 nan 8.270 nan 0.000 0.727 150 Q N 0.000 119.793 119.800 -0.011 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 -0.006 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481