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 3cc7_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 -0.009 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 2 S N 1.616 117.310 115.700 -0.009 0.000 2.707 2 S HA 0.540 5.010 4.470 -0.000 0.000 0.276 2 S C 1.367 175.958 174.600 -0.015 0.000 1.179 2 S CA -0.840 57.355 58.200 -0.009 0.000 0.992 2 S CB 1.718 64.915 63.200 -0.005 0.000 1.030 2 S HN 0.797 nan 8.310 nan 0.000 0.554 3 K N 0.854 121.246 120.400 -0.013 0.000 2.009 3 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 3 K C 2.026 178.607 176.600 -0.030 0.000 1.049 3 K CA 1.424 57.699 56.287 -0.020 0.000 0.929 3 K CB -0.354 32.139 32.500 -0.012 0.000 0.714 3 K HN 0.619 nan 8.250 nan 0.000 0.440 4 K N 0.566 120.957 120.400 -0.014 0.000 2.044 4 K HA -0.221 4.098 4.320 -0.000 0.000 0.210 4 K C 2.131 178.715 176.600 -0.028 0.000 1.049 4 K CA 1.712 57.994 56.287 -0.009 0.000 0.927 4 K CB -0.143 32.367 32.500 0.017 0.000 0.713 4 K HN -0.036 nan 8.250 nan 0.000 0.443 5 K N 1.360 121.748 120.400 -0.020 0.000 2.280 5 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 5 K C 1.496 178.073 176.600 -0.039 0.000 1.047 5 K CA 1.338 57.612 56.287 -0.021 0.000 0.942 5 K CB 0.041 32.534 32.500 -0.012 0.000 0.739 5 K HN 0.054 nan 8.250 nan 0.000 0.457 6 R N -0.396 120.071 120.500 -0.056 0.000 2.317 6 R HA 0.083 4.423 4.340 -0.000 0.000 0.208 6 R C 1.427 177.658 176.300 -0.116 0.000 0.914 6 R CA 0.054 56.114 56.100 -0.067 0.000 1.060 6 R CB 0.246 30.515 30.300 -0.051 0.000 1.015 6 R HN 0.192 nan 8.270 nan 0.000 0.498 7 Q N 0.594 120.279 119.800 -0.191 0.000 2.167 7 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 7 Q C 0.424 176.224 176.000 -0.332 0.000 0.970 7 Q CA 0.834 56.391 55.803 -0.411 0.000 0.855 7 Q CB 0.007 28.245 28.738 -0.833 0.000 0.911 7 Q HN 0.069 nan 8.270 nan 0.000 0.438 8 R N 0.716 121.131 120.500 -0.141 0.000 2.488 8 R HA 0.082 4.422 4.340 -0.000 0.000 0.317 8 R C 0.998 177.283 176.300 -0.025 0.000 0.941 8 R CA 1.123 57.210 56.100 -0.023 0.000 1.076 8 R CB -0.500 29.804 30.300 0.006 0.000 0.917 8 R HN 0.544 nan 8.270 nan 0.000 0.407 9 G N 1.083 109.887 108.800 0.007 0.000 2.253 9 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.209 9 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.209 9 G C 0.809 175.710 174.900 0.002 0.000 0.997 9 G CA 0.313 45.415 45.100 0.003 0.000 0.640 9 G HN 0.577 nan 8.290 nan 0.000 0.496 10 S N 0.385 116.075 115.700 -0.016 0.000 2.522 10 S HA 0.190 4.659 4.470 -0.000 0.000 0.227 10 S C 1.611 176.245 174.600 0.055 0.000 0.986 10 S CA 1.457 59.654 58.200 -0.005 0.000 0.929 10 S CB 0.209 63.370 63.200 -0.065 0.000 0.769 10 S HN 1.609 nan 8.310 nan 0.000 0.529 11 R N 0.300 120.863 120.500 0.105 0.000 1.200 11 R HA -0.293 4.047 4.340 -0.000 0.000 0.019 11 R C 1.403 177.805 176.300 0.169 0.000 0.961 11 R CA 2.642 58.808 56.100 0.110 0.000 1.980 11 R CB -2.671 27.655 30.300 0.044 0.000 0.141 11 R HN 0.645 nan 8.270 nan 0.000 0.730 12 T N -2.148 112.492 114.554 0.144 0.000 3.129 12 T HA 0.109 4.458 4.350 -0.000 0.000 0.251 12 T C 0.573 175.405 174.700 0.220 0.000 1.117 12 T CA 0.844 63.032 62.100 0.146 0.000 1.034 12 T CB -0.375 68.553 68.868 0.099 0.000 0.968 12 T HN 0.640 nan 8.240 nan 0.000 0.526 13 H N 1.030 120.113 119.070 0.021 0.000 2.690 13 H HA -0.222 4.334 4.556 -0.000 0.000 0.309 13 H C 1.543 176.885 175.328 0.023 0.000 1.138 13 H CA 0.493 56.553 56.048 0.020 0.000 1.142 13 H CB -1.629 28.145 29.762 0.021 0.000 1.410 13 H HN 0.812 nan 8.280 nan 0.000 0.409 14 G N -1.500 107.356 108.800 0.092 0.000 2.179 14 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 14 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 14 G C 1.225 176.171 174.900 0.076 0.000 0.977 14 G CA 0.494 45.633 45.100 0.065 0.000 0.641 14 G HN 0.805 nan 8.290 nan 0.000 0.533 15 G N -0.131 108.724 108.800 0.093 0.000 2.744 15 G HA2 0.503 4.463 3.960 -0.000 0.000 0.211 15 G HA3 0.503 4.463 3.960 -0.000 0.000 0.211 15 G C 1.667 176.604 174.900 0.061 0.000 1.143 15 G CA 1.603 46.754 45.100 0.086 0.000 0.788 15 G HN 2.116 nan 8.290 nan 0.000 0.534 16 G N -0.305 108.528 108.800 0.055 0.000 2.496 16 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.243 16 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.243 16 G C 0.425 175.350 174.900 0.041 0.000 1.176 16 G CA 0.248 45.373 45.100 0.042 0.000 0.940 16 G HN 1.144 nan 8.290 nan 0.000 0.573 17 S N 0.873 116.588 115.700 0.026 0.000 2.558 17 S HA 0.210 4.679 4.470 -0.000 0.000 0.288 17 S C 1.719 176.337 174.600 0.029 0.000 1.318 17 S CA 0.926 59.149 58.200 0.039 0.000 1.056 17 S CB 0.286 63.489 63.200 0.005 0.000 0.853 17 S HN 1.614 nan 8.310 nan 0.000 0.505 18 H N 4.145 123.199 119.070 -0.028 0.000 2.567 18 H HA 0.123 4.679 4.556 -0.000 0.000 0.276 18 H C 0.814 176.107 175.328 -0.058 0.000 1.016 18 H CA 0.993 57.020 56.048 -0.036 0.000 1.186 18 H CB -0.033 29.715 29.762 -0.022 0.000 1.351 18 H HN 0.666 nan 8.280 nan 0.000 0.605 19 K N 0.142 120.261 120.400 -0.467 0.000 2.444 19 K HA 0.024 4.344 4.320 -0.000 0.000 0.193 19 K C 1.140 177.556 176.600 -0.308 0.000 1.024 19 K CA -0.078 55.936 56.287 -0.455 0.000 1.077 19 K CB 0.436 32.754 32.500 -0.303 0.000 0.833 19 K HN 0.235 nan 8.250 nan 0.000 0.517 20 N N 1.668 120.190 118.700 -0.297 0.000 2.131 20 N HA -0.059 4.681 4.740 -0.000 0.000 0.190 20 N C 0.445 175.530 175.510 -0.709 0.000 1.055 20 N CA 0.950 53.709 53.050 -0.484 0.000 0.853 20 N CB -0.138 38.125 38.487 -0.373 0.000 1.035 20 N HN 0.014 nan 8.380 nan 0.000 0.440 21 R N 2.097 122.349 120.500 -0.415 0.000 3.572 21 R HA 0.098 4.437 4.340 -0.000 0.000 0.186 21 R C 0.782 177.020 176.300 -0.103 0.000 1.727 21 R CA 0.205 56.198 56.100 -0.179 0.000 1.267 21 R CB 0.131 30.420 30.300 -0.018 0.000 1.318 21 R HN 0.256 nan 8.270 nan 0.000 0.718 22 R N -0.267 120.167 120.500 -0.109 0.000 2.120 22 R HA 0.332 4.672 4.340 -0.000 0.000 0.117 22 R C 1.234 177.539 176.300 0.008 0.000 1.688 22 R CA -0.231 55.837 56.100 -0.054 0.000 1.540 22 R CB -0.220 30.033 30.300 -0.079 0.000 1.245 22 R HN 0.403 nan 8.270 nan 0.000 0.482 23 G N -0.556 108.254 108.800 0.018 0.000 2.630 23 G HA2 0.324 4.284 3.960 -0.000 0.000 0.223 23 G HA3 0.324 4.284 3.960 -0.000 0.000 0.223 23 G C 0.528 175.468 174.900 0.066 0.000 1.434 23 G CA 0.202 45.323 45.100 0.036 0.000 1.057 23 G HN 0.469 nan 8.290 nan 0.000 0.570 24 A N -0.848 122.003 122.820 0.051 0.000 2.216 24 A HA 0.200 4.520 4.320 -0.000 0.000 0.214 24 A C 2.347 179.972 177.584 0.068 0.000 1.160 24 A CA 1.794 53.864 52.037 0.056 0.000 0.725 24 A CB -0.728 18.297 19.000 0.042 0.000 0.784 24 A HN 0.883 nan 8.150 nan 0.000 0.472 25 G N -1.304 107.537 108.800 0.068 0.000 2.422 25 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 25 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 25 G C 1.433 176.402 174.900 0.114 0.000 1.140 25 G CA 1.141 46.280 45.100 0.065 0.000 0.775 25 G HN 0.688 nan 8.290 nan 0.000 0.545 26 H N 0.691 119.764 119.070 0.006 0.000 2.521 26 H HA 0.147 4.703 4.556 -0.000 0.000 0.286 26 H C 2.341 177.682 175.328 0.022 0.000 1.034 26 H CA 0.814 56.866 56.048 0.007 0.000 1.278 26 H CB 0.097 29.859 29.762 -0.001 0.000 1.386 26 H HN 0.294 nan 8.280 nan 0.000 0.567 27 R N -1.391 119.125 120.500 0.026 0.000 2.365 27 R HA 0.195 4.535 4.340 -0.000 0.000 0.223 27 R C 0.889 177.219 176.300 0.049 0.000 0.899 27 R CA 0.502 56.588 56.100 -0.025 0.000 1.059 27 R CB 0.764 31.062 30.300 -0.003 0.000 1.086 27 R HN 0.380 nan 8.270 nan 0.000 0.522 28 G N 0.940 109.798 108.800 0.095 0.000 2.137 28 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.237 28 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.237 28 G C 0.316 175.362 174.900 0.243 0.000 1.002 28 G CA 0.043 45.258 45.100 0.192 0.000 0.702 28 G HN 0.753 nan 8.290 nan 0.000 0.515 29 G N -1.772 107.104 108.800 0.127 0.000 2.392 29 G HA2 0.318 4.277 3.960 -0.000 0.000 0.677 29 G HA3 0.318 4.277 3.960 -0.000 0.000 0.677 29 G C -0.516 174.425 174.900 0.067 0.000 1.334 29 G CA -0.203 44.959 45.100 0.104 0.000 0.961 29 G HN 0.762 nan 8.290 nan 0.000 0.616 30 R N 0.453 120.983 120.500 0.050 0.000 2.308 30 R HA 0.541 4.881 4.340 -0.000 0.000 0.305 30 R C 1.372 177.690 176.300 0.030 0.000 1.053 30 R CA 0.899 57.020 56.100 0.035 0.000 0.957 30 R CB 1.079 31.396 30.300 0.028 0.000 1.022 30 R HN 2.229 nan 8.270 nan 0.000 0.461 31 G N 2.726 111.542 108.800 0.026 0.000 2.596 31 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.304 31 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.304 31 G C 0.198 175.119 174.900 0.035 0.000 1.189 31 G CA 0.404 45.520 45.100 0.026 0.000 0.986 31 G HN 0.650 nan 8.290 nan 0.000 0.548 32 D N 2.558 122.979 120.400 0.036 0.000 2.325 32 D HA 0.480 5.120 4.640 -0.000 0.000 0.234 32 D C 1.401 177.687 176.300 -0.024 0.000 1.122 32 D CA 0.865 54.891 54.000 0.042 0.000 0.850 32 D CB -0.406 40.433 40.800 0.065 0.000 0.921 32 D HN 0.844 nan 8.370 nan 0.000 0.513 33 A N -0.376 122.440 122.820 -0.007 0.000 2.565 33 A HA 0.371 4.690 4.320 -0.000 0.000 0.237 33 A C 1.579 179.102 177.584 -0.102 0.000 1.053 33 A CA 0.805 52.837 52.037 -0.008 0.000 0.755 33 A CB 0.004 19.038 19.000 0.056 0.000 0.980 33 A HN 0.396 nan 8.150 nan 0.000 0.506 34 G N 2.055 110.781 108.800 -0.125 0.000 2.153 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 0.702 175.371 174.900 -0.384 0.000 0.994 34 G CA 0.928 45.813 45.100 -0.358 0.000 0.698 34 G HN 1.566 nan 8.290 nan 0.000 0.521 35 R N 0.606 120.896 120.500 -0.350 0.000 2.328 35 R HA 0.124 4.464 4.340 -0.000 0.000 0.207 35 R C 1.422 177.513 176.300 -0.347 0.000 1.056 35 R CA 1.857 57.589 56.100 -0.613 0.000 1.016 35 R CB -0.169 29.609 30.300 -0.871 0.000 0.872 35 R HN 0.466 nan 8.270 nan 0.000 0.471 36 D N -1.570 118.729 120.400 -0.168 0.000 2.527 36 D HA 0.137 4.777 4.640 -0.000 0.000 0.224 36 D C 0.458 176.740 176.300 -0.030 0.000 1.217 36 D CA -0.269 53.688 54.000 -0.071 0.000 0.819 36 D CB 0.371 41.126 40.800 -0.075 0.000 1.061 36 D HN 0.020 nan 8.370 nan 0.000 0.515 37 K N 0.370 120.768 120.400 -0.003 0.000 4.355 37 K HA 0.102 4.422 4.320 -0.000 0.000 0.265 37 K C 1.897 178.609 176.600 0.187 0.000 1.289 37 K CA 0.064 56.400 56.287 0.082 0.000 1.755 37 K CB -0.471 32.117 32.500 0.147 0.000 2.770 37 K HN 0.080 nan 8.250 nan 0.000 0.626 38 H N 1.207 120.343 119.070 0.109 0.000 2.462 38 H HA 0.118 4.674 4.556 -0.000 0.000 0.292 38 H C 0.070 175.489 175.328 0.152 0.000 1.049 38 H CA 0.974 57.105 56.048 0.137 0.000 1.334 38 H CB 0.155 29.970 29.762 0.090 0.000 1.404 38 H HN 0.315 nan 8.280 nan 0.000 0.544 39 E N 0.895 120.964 120.200 -0.219 0.000 2.609 39 E HA 0.095 4.445 4.350 -0.000 0.000 0.208 39 E C 0.542 177.102 176.600 -0.067 0.000 1.013 39 E CA -0.480 55.863 56.400 -0.096 0.000 1.093 39 E CB -0.052 29.558 29.700 -0.149 0.000 1.129 39 E HN 0.467 nan 8.360 nan 0.000 0.450 40 F N 0.256 120.110 119.950 -0.159 0.000 2.269 40 F HA -0.084 4.442 4.527 -0.000 0.000 0.301 40 F C 1.040 176.822 175.800 -0.030 0.000 1.082 40 F CA 0.451 58.347 58.000 -0.173 0.000 1.360 40 F CB -0.563 38.294 39.000 -0.239 0.000 1.041 40 F HN 0.009 nan 8.300 nan 0.000 0.512 41 H N 2.328 120.877 119.070 -0.869 0.000 3.064 41 H HA -0.031 4.524 4.556 -0.000 0.000 0.329 41 H C 0.443 175.674 175.328 -0.162 0.000 1.020 41 H CA 0.810 56.497 56.048 -0.600 0.000 1.402 41 H CB -0.295 29.126 29.762 -0.568 0.000 1.379 41 H HN 0.449 nan 8.280 nan 0.000 0.594 42 N N 0.782 119.491 118.700 0.015 0.000 2.735 42 N HA -0.218 4.521 4.740 -0.000 0.000 0.248 42 N C -0.953 174.505 175.510 -0.086 0.000 1.083 42 N CA 0.348 53.382 53.050 -0.026 0.000 0.703 42 N CB -1.124 37.319 38.487 -0.073 0.000 1.005 42 N HN 0.622 nan 8.380 nan 0.000 0.550 43 H N 0.012 119.086 119.070 0.007 0.000 2.572 43 H HA 0.319 4.875 4.556 -0.000 0.000 0.359 43 H C -0.282 175.063 175.328 0.029 0.000 1.134 43 H CA -0.688 55.368 56.048 0.013 0.000 1.187 43 H CB 1.095 30.867 29.762 0.017 0.000 1.597 43 H HN 0.081 nan 8.280 nan 0.000 0.524 44 E N 4.221 124.506 120.200 0.143 0.000 2.392 44 E HA 0.070 4.420 4.350 -0.000 0.000 0.264 44 E C -1.962 174.699 176.600 0.102 0.000 1.024 44 E CA -1.656 54.799 56.400 0.093 0.000 0.903 44 E CB 0.426 30.161 29.700 0.059 0.000 0.963 44 E HN 0.439 nan 8.360 nan 0.000 0.432 45 P HA -0.028 nan 4.420 nan 0.000 0.268 45 P C -0.220 177.100 177.300 0.034 0.000 1.208 45 P CA 0.125 63.257 63.100 0.053 0.000 0.777 45 P CB 0.631 32.355 31.700 0.038 0.000 0.875 46 L N 0.894 122.127 121.223 0.016 0.000 2.467 46 L HA 0.482 4.821 4.340 -0.000 0.000 0.270 46 L C 1.274 178.149 176.870 0.008 0.000 1.205 46 L CA 0.839 55.682 54.840 0.006 0.000 0.828 46 L CB -0.405 41.648 42.059 -0.010 0.000 1.101 46 L HN 0.834 nan 8.230 nan 0.000 0.479 47 G N 1.400 110.205 108.800 0.009 0.000 2.362 47 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.656 47 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.656 47 G C -1.530 173.380 174.900 0.015 0.000 1.376 47 G CA -0.979 44.128 45.100 0.010 0.000 0.971 47 G HN 0.455 nan 8.290 nan 0.000 0.636 48 K N -0.165 120.245 120.400 0.017 0.000 2.130 48 K HA 0.723 5.043 4.320 -0.000 0.000 0.268 48 K C -0.304 176.314 176.600 0.029 0.000 0.983 48 K CA -0.568 55.733 56.287 0.024 0.000 0.893 48 K CB 1.848 34.364 32.500 0.026 0.000 1.066 48 K HN 0.552 nan 8.250 nan 0.000 0.450 49 S N 1.340 117.061 115.700 0.035 0.000 2.677 49 S HA 0.601 5.070 4.470 -0.000 0.000 0.283 49 S C -0.162 174.474 174.600 0.059 0.000 1.159 49 S CA 0.299 58.524 58.200 0.041 0.000 1.001 49 S CB 0.789 64.006 63.200 0.029 0.000 1.032 49 S HN 0.960 nan 8.310 nan 0.000 0.487 50 G N 3.707 112.564 108.800 0.095 0.000 2.601 50 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.252 50 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.252 50 G C -0.553 174.497 174.900 0.251 0.000 1.294 50 G CA 0.419 45.622 45.100 0.171 0.000 0.912 50 G HN 1.932 nan 8.290 nan 0.000 0.574 51 F N -1.969 117.983 119.950 0.004 0.000 2.686 51 F HA 0.876 5.403 4.527 -0.000 0.000 0.311 51 F C -0.678 175.124 175.800 0.004 0.000 1.128 51 F CA -1.417 56.585 58.000 0.003 0.000 0.946 51 F CB 1.483 40.485 39.000 0.003 0.000 1.336 51 F HN 0.578 nan 8.300 nan 0.000 0.457 52 K N 2.036 122.338 120.400 -0.164 0.000 2.324 52 K HA 0.524 4.844 4.320 -0.000 0.000 0.253 52 K C -0.979 175.558 176.600 -0.104 0.000 0.932 52 K CA -1.002 55.130 56.287 -0.257 0.000 0.799 52 K CB 2.556 34.997 32.500 -0.100 0.000 1.154 52 K HN 0.635 nan 8.250 nan 0.000 0.425 53 R N 2.269 122.679 120.500 -0.151 0.000 2.459 53 R HA 0.247 4.586 4.340 -0.000 0.000 0.281 53 R C -2.166 174.141 176.300 0.012 0.000 1.050 53 R CA -1.785 54.325 56.100 0.016 0.000 1.055 53 R CB 0.285 30.591 30.300 0.010 0.000 1.045 53 R HN 0.413 nan 8.270 nan 0.000 0.495 54 P HA -0.074 nan 4.420 nan 0.000 0.265 54 P C -0.262 177.044 177.300 0.010 0.000 1.193 54 P CA 0.263 63.377 63.100 0.024 0.000 0.765 54 P CB 0.668 32.387 31.700 0.032 0.000 0.823 55 Q N 2.558 122.359 119.800 0.002 0.000 2.173 55 Q HA -0.228 4.112 4.340 -0.000 0.000 0.208 55 Q C 1.659 177.660 176.000 0.002 0.000 0.989 55 Q CA 2.062 57.863 55.803 -0.003 0.000 0.872 55 Q CB -0.397 28.338 28.738 -0.004 0.000 0.909 55 Q HN 0.632 nan 8.270 nan 0.000 0.420 56 K N -0.286 120.119 120.400 0.008 0.000 2.487 56 K HA 0.071 4.391 4.320 -0.000 0.000 0.192 56 K C 1.054 177.663 176.600 0.015 0.000 1.027 56 K CA 0.508 56.801 56.287 0.010 0.000 1.054 56 K CB 0.537 33.043 32.500 0.010 0.000 0.824 56 K HN -0.022 nan 8.250 nan 0.000 0.510 57 V N 1.002 120.926 119.914 0.018 0.000 3.578 57 V HA 0.040 4.160 4.120 -0.000 0.000 0.290 57 V C 0.305 176.413 176.094 0.024 0.000 1.376 57 V CA -0.043 62.271 62.300 0.024 0.000 1.083 57 V CB -0.078 31.764 31.823 0.031 0.000 0.911 57 V HN 0.299 nan 8.190 nan 0.000 0.433 58 Q N 1.016 120.825 119.800 0.016 0.000 2.261 58 Q HA 0.407 4.747 4.340 -0.000 0.000 0.252 58 Q C -0.444 175.569 176.000 0.021 0.000 0.915 58 Q CA 0.026 55.837 55.803 0.012 0.000 0.915 58 Q CB 1.561 30.296 28.738 -0.006 0.000 1.204 58 Q HN 0.507 nan 8.270 nan 0.000 0.421 59 E N 1.720 121.942 120.200 0.037 0.000 2.191 59 E HA 0.202 4.552 4.350 -0.000 0.000 0.278 59 E C -1.008 175.605 176.600 0.021 0.000 0.972 59 E CA -0.398 56.039 56.400 0.062 0.000 0.804 59 E CB 1.578 31.362 29.700 0.141 0.000 1.110 59 E HN 0.401 nan 8.360 nan 0.000 0.394 60 E N 2.094 122.282 120.200 -0.020 0.000 2.185 60 E HA 0.479 4.829 4.350 -0.000 0.000 0.261 60 E C -1.603 174.866 176.600 -0.218 0.000 0.879 60 E CA -0.693 55.651 56.400 -0.092 0.000 0.756 60 E CB 1.193 30.851 29.700 -0.070 0.000 1.152 60 E HN 0.540 nan 8.360 nan 0.000 0.416 61 A N 3.191 125.794 122.820 -0.362 0.000 2.301 61 A HA 0.717 5.037 4.320 -0.000 0.000 0.312 61 A C -0.316 177.038 177.584 -0.384 0.000 1.182 61 A CA -0.313 51.322 52.037 -0.670 0.000 0.826 61 A CB 1.270 19.616 19.000 -1.091 0.000 1.134 61 A HN 0.659 nan 8.150 nan 0.000 0.501 62 A N 2.301 124.917 122.820 -0.341 0.000 2.309 62 A HA 0.622 4.942 4.320 -0.000 0.000 0.290 62 A C 0.577 178.046 177.584 -0.192 0.000 1.206 62 A CA 0.250 52.166 52.037 -0.202 0.000 0.850 62 A CB -0.323 18.589 19.000 -0.148 0.000 1.118 62 A HN 1.421 nan 8.150 nan 0.000 0.523 63 T N 0.258 114.725 114.554 -0.145 0.000 2.912 63 T HA 0.753 5.102 4.350 -0.000 0.000 0.288 63 T C -0.410 174.240 174.700 -0.083 0.000 1.030 63 T CA -0.655 61.375 62.100 -0.117 0.000 1.020 63 T CB 1.316 70.125 68.868 -0.099 0.000 1.056 63 T HN 0.848 nan 8.240 nan 0.000 0.480 64 I N 0.816 121.343 120.570 -0.071 0.000 2.722 64 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 64 I C -1.558 174.542 176.117 -0.030 0.000 1.267 64 I CA -0.778 60.492 61.300 -0.049 0.000 1.036 64 I CB 2.083 40.053 38.000 -0.050 0.000 1.281 64 I HN 0.683 nan 8.210 nan 0.000 0.423 65 D N 5.720 126.110 120.400 -0.017 0.000 2.264 65 D HA 0.158 4.797 4.640 -0.000 0.000 0.249 65 D C 1.397 177.703 176.300 0.010 0.000 1.070 65 D CA -0.098 53.903 54.000 0.001 0.000 0.912 65 D CB 2.356 43.156 40.800 0.001 0.000 1.193 65 D HN 0.478 nan 8.370 nan 0.000 0.427 66 V N 1.982 121.916 119.914 0.032 0.000 2.380 66 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 66 V C 2.300 178.406 176.094 0.019 0.000 1.063 66 V CA 1.833 64.157 62.300 0.040 0.000 1.055 66 V CB -0.728 31.131 31.823 0.061 0.000 0.657 66 V HN 0.606 nan 8.190 nan 0.000 0.455 67 R N 0.779 121.288 120.500 0.015 0.000 2.103 67 R HA -0.271 4.069 4.340 -0.000 0.000 0.242 67 R C 2.457 178.751 176.300 -0.010 0.000 1.142 67 R CA 2.319 58.423 56.100 0.007 0.000 0.960 67 R CB -0.478 29.827 30.300 0.007 0.000 0.858 67 R HN 0.769 nan 8.270 nan 0.000 0.439 68 E N 0.222 120.412 120.200 -0.016 0.000 2.072 68 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 68 E C 2.027 178.598 176.600 -0.048 0.000 0.985 68 E CA 1.395 57.777 56.400 -0.030 0.000 0.801 68 E CB -0.041 29.642 29.700 -0.029 0.000 0.750 68 E HN 0.465 nan 8.360 nan 0.000 0.452 69 I N 0.836 121.380 120.570 -0.044 0.000 2.110 69 I HA -0.251 3.919 4.170 -0.000 0.000 0.236 69 I C 2.353 178.399 176.117 -0.119 0.000 1.068 69 I CA 1.616 62.875 61.300 -0.068 0.000 1.333 69 I CB -0.417 37.562 38.000 -0.035 0.000 1.054 69 I HN 0.116 nan 8.210 nan 0.000 0.402 70 D N 0.879 121.225 120.400 -0.090 0.000 2.172 70 D HA -0.241 4.399 4.640 -0.000 0.000 0.196 70 D C 1.987 178.191 176.300 -0.160 0.000 0.999 70 D CA 1.407 55.332 54.000 -0.125 0.000 0.856 70 D CB 0.045 40.846 40.800 0.002 0.000 0.934 70 D HN 0.332 nan 8.370 nan 0.000 0.453 71 E N -0.943 119.202 120.200 -0.091 0.000 2.418 71 E HA -0.035 4.315 4.350 -0.000 0.000 0.197 71 E C 0.642 177.175 176.600 -0.112 0.000 1.026 71 E CA 0.336 56.693 56.400 -0.071 0.000 0.862 71 E CB 0.153 29.831 29.700 -0.036 0.000 0.799 71 E HN 0.349 nan 8.360 nan 0.000 0.518 72 N N 0.145 118.750 118.700 -0.159 0.000 2.200 72 N HA -0.006 4.733 4.740 -0.000 0.000 0.224 72 N C 1.619 176.974 175.510 -0.259 0.000 1.179 72 N CA 0.220 53.172 53.050 -0.164 0.000 0.877 72 N CB 1.095 39.512 38.487 -0.116 0.000 1.072 72 N HN 0.038 nan 8.380 nan 0.000 0.519 73 V N -0.335 119.321 119.914 -0.430 0.000 2.282 73 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 73 V C 2.578 178.310 176.094 -0.603 0.000 1.057 73 V CA 2.444 64.310 62.300 -0.724 0.000 1.032 73 V CB -1.825 29.207 31.823 -1.320 0.000 0.645 73 V HN 0.312 nan 8.190 nan 0.000 0.447 74 T N -0.464 113.866 114.554 -0.374 0.000 2.777 74 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 74 T C 1.940 176.583 174.700 -0.094 0.000 1.040 74 T CA 1.787 63.801 62.100 -0.144 0.000 1.141 74 T CB -0.787 68.059 68.868 -0.036 0.000 0.868 74 T HN 0.477 nan 8.240 nan 0.000 0.444 75 L N 0.251 121.410 121.223 -0.106 0.000 2.265 75 L HA 0.192 4.532 4.340 -0.000 0.000 0.215 75 L C 1.450 178.277 176.870 -0.071 0.000 1.117 75 L CA 0.680 55.478 54.840 -0.070 0.000 0.782 75 L CB -0.600 41.419 42.059 -0.066 0.000 0.914 75 L HN 0.268 nan 8.230 nan 0.000 0.441 76 L N 0.502 121.658 121.223 -0.111 0.000 2.796 76 L HA 0.195 4.535 4.340 -0.000 0.000 0.235 76 L C 1.704 178.544 176.870 -0.049 0.000 1.344 76 L CA -0.444 54.343 54.840 -0.088 0.000 1.245 76 L CB 0.111 42.094 42.059 -0.127 0.000 1.556 76 L HN 0.082 nan 8.230 nan 0.000 0.423 77 A N 0.512 123.322 122.820 -0.017 0.000 2.119 77 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 77 A C 2.218 179.818 177.584 0.028 0.000 1.153 77 A CA 1.199 53.251 52.037 0.024 0.000 0.692 77 A CB -0.036 18.979 19.000 0.026 0.000 0.799 77 A HN 0.543 nan 8.150 nan 0.000 0.458 78 A N -0.450 122.376 122.820 0.011 0.000 2.252 78 A HA 0.279 4.599 4.320 -0.000 0.000 0.207 78 A C -0.065 177.530 177.584 0.018 0.000 1.194 78 A CA 0.510 52.555 52.037 0.013 0.000 0.809 78 A CB -0.324 18.678 19.000 0.003 0.000 0.814 78 A HN 0.504 nan 8.150 nan 0.000 0.482 79 D N -1.068 119.348 120.400 0.028 0.000 2.450 79 D HA 0.440 5.080 4.640 -0.000 0.000 0.238 79 D C -1.115 175.228 176.300 0.072 0.000 1.020 79 D CA -0.671 53.352 54.000 0.039 0.000 1.010 79 D CB 0.642 41.457 40.800 0.025 0.000 1.342 79 D HN 0.005 nan 8.370 nan 0.000 0.530 80 D N -0.246 120.199 120.400 0.075 0.000 2.571 80 D HA 0.155 4.795 4.640 -0.000 0.000 0.231 80 D C -0.610 175.774 176.300 0.140 0.000 1.133 80 D CA 0.554 54.606 54.000 0.086 0.000 0.862 80 D CB 0.534 41.376 40.800 0.069 0.000 1.179 80 D HN -0.088 nan 8.370 nan 0.000 0.474 81 V N 2.376 122.346 119.914 0.092 0.000 2.315 81 V HA 0.518 4.637 4.120 -0.000 0.000 0.265 81 V C 0.722 176.789 176.094 -0.045 0.000 1.019 81 V CA -0.585 61.745 62.300 0.050 0.000 0.824 81 V CB 0.602 32.452 31.823 0.046 0.000 1.072 81 V HN 0.689 nan 8.190 nan 0.000 0.448 82 A N 3.901 126.688 122.820 -0.055 0.000 2.918 82 A HA 0.558 4.878 4.320 -0.000 0.000 0.217 82 A C 0.800 178.309 177.584 -0.124 0.000 1.936 82 A CA -0.134 51.866 52.037 -0.062 0.000 0.878 82 A CB 0.079 19.065 19.000 -0.024 0.000 1.828 82 A HN 0.792 nan 8.150 nan 0.000 0.716 90 R N 1.747 122.377 120.500 0.217 0.000 2.476 90 R HA 0.824 5.164 4.340 -0.000 0.000 0.305 90 R C -2.388 173.979 176.300 0.112 0.000 0.965 90 R CA -0.602 55.575 56.100 0.129 0.000 0.867 90 R CB 2.121 32.470 30.300 0.082 0.000 1.176 90 R HN 0.674 nan 8.270 nan 0.000 0.447 91 V N 3.774 123.744 119.914 0.093 0.000 2.686 91 V HA 0.280 4.400 4.120 -0.000 0.000 0.306 91 V C -1.440 174.695 176.094 0.068 0.000 1.065 91 V CA -0.750 61.590 62.300 0.066 0.000 0.894 91 V CB 2.120 33.964 31.823 0.035 0.000 1.004 91 V HN 0.807 nan 8.190 nan 0.000 0.424 92 D N 4.773 125.205 120.400 0.053 0.000 2.441 92 D HA 0.255 4.895 4.640 -0.000 0.000 0.221 92 D C 1.134 177.453 176.300 0.031 0.000 1.156 92 D CA 0.035 54.066 54.000 0.052 0.000 0.896 92 D CB 1.482 42.307 40.800 0.041 0.000 1.028 92 D HN 0.322 nan 8.370 nan 0.000 0.509 93 V N 4.975 124.909 119.914 0.033 0.000 2.363 93 V HA -0.334 3.786 4.120 -0.000 0.000 0.254 93 V C 2.405 178.489 176.094 -0.017 0.000 1.074 93 V CA 1.850 64.149 62.300 -0.001 0.000 1.069 93 V CB -0.595 31.210 31.823 -0.029 0.000 0.659 93 V HN 0.599 nan 8.190 nan 0.000 0.455 94 R N 0.238 120.732 120.500 -0.010 0.000 2.170 94 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 94 R C 1.626 177.919 176.300 -0.011 0.000 1.145 94 R CA 1.584 57.677 56.100 -0.012 0.000 0.984 94 R CB -0.337 29.963 30.300 0.001 0.000 0.869 94 R HN 0.631 nan 8.270 nan 0.000 0.455 95 D N -0.610 119.786 120.400 -0.006 0.000 2.339 95 D HA 0.006 4.646 4.640 -0.000 0.000 0.217 95 D C 1.391 177.683 176.300 -0.014 0.000 1.050 95 D CA 0.463 54.459 54.000 -0.007 0.000 0.856 95 D CB 0.637 41.437 40.800 0.001 0.000 0.922 95 D HN 0.080 nan 8.370 nan 0.000 0.518 96 V N 0.222 120.124 119.914 -0.019 0.000 2.627 96 V HA 0.003 4.123 4.120 -0.000 0.000 0.239 96 V C 1.184 177.258 176.094 -0.032 0.000 1.077 96 V CA 0.229 62.513 62.300 -0.027 0.000 1.103 96 V CB 0.171 31.977 31.823 -0.029 0.000 0.802 96 V HN -0.098 nan 8.190 nan 0.000 0.482 97 V N 2.378 122.270 119.914 -0.037 0.000 2.540 97 V HA 0.018 4.138 4.120 -0.000 0.000 0.297 97 V C 0.423 176.493 176.094 -0.041 0.000 1.024 97 V CA 0.068 62.341 62.300 -0.045 0.000 1.105 97 V CB -0.211 31.577 31.823 -0.058 0.000 0.938 97 V HN 0.515 nan 8.190 nan 0.000 0.482 98 E N 3.747 123.923 120.200 -0.040 0.000 2.366 98 E HA 0.291 4.641 4.350 -0.000 0.000 0.266 98 E C 0.175 176.750 176.600 -0.040 0.000 1.051 98 E CA -0.269 56.110 56.400 -0.035 0.000 0.884 98 E CB 0.322 30.003 29.700 -0.032 0.000 1.006 98 E HN 0.754 nan 8.360 nan 0.000 0.417 99 E N 0.024 120.203 120.200 -0.036 0.000 2.340 99 E HA -0.279 4.071 4.350 -0.000 0.000 0.240 99 E C 0.081 176.653 176.600 -0.047 0.000 1.154 99 E CA 0.336 56.713 56.400 -0.039 0.000 0.717 99 E CB -1.407 28.268 29.700 -0.042 0.000 1.250 99 E HN 0.602 nan 8.360 nan 0.000 0.386 100 A N 0.046 122.842 122.820 -0.041 0.000 2.095 100 A HA -0.066 4.254 4.320 -0.000 0.000 0.212 100 A C 1.691 179.256 177.584 -0.032 0.000 1.162 100 A CA 0.942 52.953 52.037 -0.044 0.000 0.753 100 A CB 0.208 19.186 19.000 -0.037 0.000 0.840 100 A HN 0.333 nan 8.150 nan 0.000 0.468 101 D N 1.558 121.944 120.400 -0.024 0.000 2.084 101 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 101 D C 0.295 176.585 176.300 -0.016 0.000 0.985 101 D CA 1.423 55.414 54.000 -0.015 0.000 0.826 101 D CB -0.645 40.148 40.800 -0.012 0.000 0.978 101 D HN 0.657 nan 8.370 nan 0.000 0.456 102 D N 1.007 121.394 120.400 -0.022 0.000 2.494 102 D HA 0.245 4.885 4.640 -0.000 0.000 0.249 102 D C 0.016 176.297 176.300 -0.032 0.000 1.223 102 D CA -0.038 53.949 54.000 -0.022 0.000 0.865 102 D CB 0.100 40.887 40.800 -0.023 0.000 0.974 102 D HN 0.014 nan 8.370 nan 0.000 0.491 103 A N 0.166 122.964 122.820 -0.037 0.000 2.475 103 A HA 0.269 4.589 4.320 -0.000 0.000 0.301 103 A C 0.538 178.104 177.584 -0.030 0.000 1.059 103 A CA -0.750 51.251 52.037 -0.060 0.000 0.710 103 A CB 1.669 20.605 19.000 -0.105 0.000 1.288 103 A HN -0.123 nan 8.150 nan 0.000 0.408 104 D N -0.173 120.219 120.400 -0.013 0.000 2.178 104 D HA -0.009 4.631 4.640 -0.000 0.000 0.201 104 D C -0.082 176.355 176.300 0.228 0.000 0.980 104 D CA 2.725 56.791 54.000 0.110 0.000 0.842 104 D CB -0.069 40.849 40.800 0.197 0.000 0.948 104 D HN 0.664 nan 8.370 nan 0.000 0.472 105 Y N -3.580 116.700 120.300 -0.033 0.000 2.662 105 Y HA 0.416 4.965 4.550 -0.000 0.000 0.334 105 Y C -1.513 174.350 175.900 -0.062 0.000 1.185 105 Y CA -1.318 56.756 58.100 -0.044 0.000 1.074 105 Y CB 0.858 39.292 38.460 -0.043 0.000 1.330 105 Y HN -0.382 nan 8.280 nan 0.000 0.458 106 V N 2.849 122.778 119.914 0.026 0.000 2.407 106 V HA 0.448 4.568 4.120 -0.000 0.000 0.278 106 V C -0.386 175.663 176.094 -0.074 0.000 1.037 106 V CA -0.601 61.647 62.300 -0.088 0.000 0.900 106 V CB 1.235 33.015 31.823 -0.072 0.000 0.983 106 V HN 0.713 nan 8.190 nan 0.000 0.459 107 K N 4.051 124.360 120.400 -0.151 0.000 2.345 107 K HA 0.669 4.989 4.320 -0.000 0.000 0.255 107 K C -1.437 175.050 176.600 -0.188 0.000 0.934 107 K CA -0.578 55.622 56.287 -0.145 0.000 0.801 107 K CB 2.087 34.563 32.500 -0.040 0.000 1.137 107 K HN 0.453 nan 8.250 nan 0.000 0.424 108 V N 6.041 125.779 119.914 -0.294 0.000 2.383 108 V HA 0.311 4.431 4.120 -0.000 0.000 0.275 108 V C 0.067 176.147 176.094 -0.024 0.000 1.036 108 V CA -0.684 61.520 62.300 -0.160 0.000 0.889 108 V CB 0.907 32.633 31.823 -0.162 0.000 0.985 108 V HN 0.699 nan 8.190 nan 0.000 0.459 109 L N 3.518 124.742 121.223 0.002 0.000 2.352 109 L HA 0.668 5.007 4.340 -0.000 0.000 0.269 109 L C 1.055 177.957 176.870 0.054 0.000 1.034 109 L CA -0.456 54.402 54.840 0.030 0.000 0.806 109 L CB 1.389 43.452 42.059 0.007 0.000 1.244 109 L HN 0.732 nan 8.230 nan 0.000 0.447 110 G N 1.109 109.944 108.800 0.058 0.000 4.403 110 G HA2 0.532 4.492 3.960 -0.000 0.000 0.297 110 G HA3 0.532 4.492 3.960 -0.000 0.000 0.297 110 G C -0.221 174.703 174.900 0.039 0.000 1.325 110 G CA -0.098 45.037 45.100 0.058 0.000 1.378 110 G HN 0.616 nan 8.290 nan 0.000 0.595 111 A N 0.528 123.365 122.820 0.029 0.000 2.292 111 A HA 0.963 5.282 4.320 -0.000 0.000 0.319 111 A C 0.823 178.419 177.584 0.020 0.000 1.206 111 A CA 0.264 52.313 52.037 0.021 0.000 0.835 111 A CB 0.823 19.831 19.000 0.012 0.000 1.164 111 A HN 2.018 nan 8.150 nan 0.000 0.505 112 G N 1.426 110.238 108.800 0.020 0.000 2.500 112 G HA2 0.018 3.978 3.960 -0.000 0.000 0.209 112 G HA3 0.018 3.978 3.960 -0.000 0.000 0.209 112 G C -0.618 174.298 174.900 0.027 0.000 1.283 112 G CA -0.231 44.881 45.100 0.020 0.000 0.960 112 G HN 1.000 nan 8.290 nan 0.000 0.528 113 Q N -1.527 118.291 119.800 0.030 0.000 2.297 113 Q HA 0.691 5.031 4.340 -0.000 0.000 0.269 113 Q C -0.517 175.515 176.000 0.054 0.000 1.051 113 Q CA -0.919 54.907 55.803 0.038 0.000 0.869 113 Q CB 2.673 31.431 28.738 0.035 0.000 1.346 113 Q HN 0.748 nan 8.270 nan 0.000 0.457 114 V N 1.733 121.685 119.914 0.064 0.000 2.327 114 V HA 0.312 4.431 4.120 -0.000 0.000 0.272 114 V C -0.117 176.042 176.094 0.108 0.000 1.019 114 V CA -0.600 61.757 62.300 0.094 0.000 0.814 114 V CB 0.846 32.718 31.823 0.082 0.000 1.040 114 V HN 0.691 nan 8.190 nan 0.000 0.440 115 R N 2.100 122.693 120.500 0.155 0.000 2.449 115 R HA 0.352 4.692 4.340 -0.000 0.000 0.262 115 R C 0.105 176.356 176.300 -0.082 0.000 1.006 115 R CA 0.104 56.235 56.100 0.052 0.000 1.104 115 R CB 0.014 30.321 30.300 0.012 0.000 1.206 115 R HN 0.708 nan 8.270 nan 0.000 0.538 116 H N 0.148 119.265 119.070 0.078 0.000 2.977 116 H HA 0.125 4.681 4.556 -0.000 0.000 0.350 116 H C -0.700 174.699 175.328 0.118 0.000 1.238 116 H CA -1.031 55.098 56.048 0.134 0.000 1.124 116 H CB 1.841 31.735 29.762 0.220 0.000 1.866 116 H HN 0.176 nan 8.280 nan 0.000 0.550 117 E N 2.224 122.579 120.200 0.258 0.000 2.089 117 E HA 0.431 4.781 4.350 -0.000 0.000 0.284 117 E C -0.916 175.804 176.600 0.201 0.000 1.023 117 E CA -0.387 56.105 56.400 0.153 0.000 0.819 117 E CB 0.836 30.580 29.700 0.073 0.000 1.076 117 E HN 0.265 nan 8.360 nan 0.000 0.396 118 L N 2.849 124.165 121.223 0.154 0.000 2.342 118 L HA 0.435 4.775 4.340 -0.000 0.000 0.271 118 L C -0.312 176.611 176.870 0.088 0.000 1.008 118 L CA -0.946 53.983 54.840 0.148 0.000 0.818 118 L CB 2.399 44.535 42.059 0.128 0.000 1.296 118 L HN 0.551 nan 8.230 nan 0.000 0.427 119 T N 3.758 118.368 114.554 0.093 0.000 2.977 119 T HA 0.515 4.865 4.350 -0.000 0.000 0.346 119 T C -0.278 174.471 174.700 0.083 0.000 1.140 119 T CA -0.362 61.773 62.100 0.059 0.000 1.040 119 T CB 0.228 69.127 68.868 0.052 0.000 1.046 119 T HN 0.237 nan 8.240 nan 0.000 0.494 120 L N 3.864 125.142 121.223 0.090 0.000 2.309 120 L HA 0.638 4.977 4.340 -0.000 0.000 0.282 120 L C -0.199 176.833 176.870 0.269 0.000 1.036 120 L CA -0.952 53.999 54.840 0.185 0.000 0.806 120 L CB 1.398 43.630 42.059 0.288 0.000 1.220 120 L HN 0.467 nan 8.230 nan 0.000 0.429 121 I N 2.890 123.611 120.570 0.252 0.000 2.382 121 I HA 0.723 4.893 4.170 -0.000 0.000 0.286 121 I C -0.136 176.102 176.117 0.202 0.000 1.002 121 I CA -0.215 61.233 61.300 0.248 0.000 1.135 121 I CB 1.738 39.816 38.000 0.131 0.000 1.288 121 I HN 0.726 nan 8.210 nan 0.000 0.448 122 A N 4.414 127.358 122.820 0.206 0.000 2.609 122 A HA 0.413 4.733 4.320 -0.000 0.000 0.291 122 A C -0.081 177.458 177.584 -0.076 0.000 1.096 122 A CA -0.605 51.373 52.037 -0.099 0.000 0.684 122 A CB 1.321 20.017 19.000 -0.506 0.000 1.282 122 A HN 0.651 nan 8.150 nan 0.000 0.412 123 D N 0.010 120.366 120.400 -0.072 0.000 2.219 123 D HA 0.003 4.642 4.640 -0.000 0.000 0.205 123 D C -0.276 176.005 176.300 -0.033 0.000 0.970 123 D CA 1.885 55.884 54.000 -0.001 0.000 0.851 123 D CB 0.344 41.199 40.800 0.091 0.000 0.943 123 D HN 0.560 nan 8.370 nan 0.000 0.488 124 D N -1.932 118.372 120.400 -0.160 0.000 2.609 124 D HA 0.392 5.032 4.640 -0.000 0.000 0.239 124 D C -1.691 174.358 176.300 -0.419 0.000 1.229 124 D CA -0.588 53.346 54.000 -0.110 0.000 0.808 124 D CB 1.358 42.194 40.800 0.061 0.000 1.448 124 D HN -0.272 nan 8.370 nan 0.000 0.433 125 F N 0.423 120.407 119.950 0.057 0.000 2.601 125 F HA 0.425 4.952 4.527 -0.000 0.000 0.309 125 F C 0.546 176.370 175.800 0.039 0.000 1.089 125 F CA -0.772 57.255 58.000 0.044 0.000 0.940 125 F CB 2.115 41.134 39.000 0.032 0.000 1.273 125 F HN 0.240 nan 8.300 nan 0.000 0.450 126 S N 0.066 115.898 115.700 0.219 0.000 2.669 126 S HA 0.262 4.732 4.470 -0.000 0.000 0.270 126 S C 0.955 175.630 174.600 0.125 0.000 1.225 126 S CA -0.442 57.839 58.200 0.134 0.000 0.991 126 S CB 1.531 64.786 63.200 0.092 0.000 0.987 126 S HN 0.864 nan 8.310 nan 0.000 0.552 127 E N 1.032 121.281 120.200 0.081 0.000 2.077 127 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 127 E C 1.978 178.610 176.600 0.053 0.000 0.989 127 E CA 1.292 57.726 56.400 0.058 0.000 0.800 127 E CB -0.998 28.727 29.700 0.041 0.000 0.746 127 E HN 0.893 nan 8.360 nan 0.000 0.452 128 G N 0.521 109.355 108.800 0.056 0.000 2.408 128 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 128 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 128 G C 1.629 176.566 174.900 0.063 0.000 1.150 128 G CA 0.831 45.961 45.100 0.050 0.000 0.776 128 G HN 0.410 nan 8.290 nan 0.000 0.542 129 A N 0.721 123.600 122.820 0.098 0.000 1.877 129 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 129 A C 2.411 180.046 177.584 0.084 0.000 1.186 129 A CA 1.657 53.776 52.037 0.137 0.000 0.620 129 A CB -0.413 18.746 19.000 0.265 0.000 0.822 129 A HN 0.337 nan 8.150 nan 0.000 0.443 130 R N -0.527 119.999 120.500 0.045 0.000 2.075 130 R HA -0.145 4.195 4.340 -0.000 0.000 0.230 130 R C 2.234 178.520 176.300 -0.023 0.000 1.140 130 R CA 1.710 57.781 56.100 -0.047 0.000 0.928 130 R CB -0.501 29.767 30.300 -0.054 0.000 0.834 130 R HN 0.680 nan 8.270 nan 0.000 0.429 131 E N 0.509 120.708 120.200 -0.000 0.000 2.108 131 E HA -0.275 4.075 4.350 -0.000 0.000 0.203 131 E C 2.014 178.619 176.600 0.007 0.000 1.022 131 E CA 1.673 58.075 56.400 0.003 0.000 0.823 131 E CB -0.060 29.648 29.700 0.012 0.000 0.744 131 E HN 0.312 nan 8.360 nan 0.000 0.456 132 K N 0.206 120.617 120.400 0.019 0.000 2.057 132 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 132 K C 2.236 178.850 176.600 0.024 0.000 1.050 132 K CA 1.090 57.392 56.287 0.026 0.000 0.935 132 K CB -0.005 32.517 32.500 0.038 0.000 0.715 132 K HN -0.011 nan 8.250 nan 0.000 0.439 133 V N 1.757 121.682 119.914 0.018 0.000 2.307 133 V HA -0.205 3.914 4.120 -0.000 0.000 0.245 133 V C 1.968 178.060 176.094 -0.003 0.000 1.045 133 V CA 1.718 64.026 62.300 0.012 0.000 1.024 133 V CB -0.375 31.443 31.823 -0.008 0.000 0.651 133 V HN 0.313 nan 8.190 nan 0.000 0.449 134 E N 0.514 120.700 120.200 -0.024 0.000 2.072 134 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 134 E C 2.212 178.807 176.600 -0.008 0.000 0.985 134 E CA 1.131 57.516 56.400 -0.025 0.000 0.801 134 E CB -0.470 29.208 29.700 -0.038 0.000 0.750 134 E HN 0.620 nan 8.360 nan 0.000 0.452 135 G N 0.353 109.152 108.800 -0.002 0.000 2.708 135 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.210 135 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.210 135 G C 0.874 175.779 174.900 0.008 0.000 1.141 135 G CA 0.595 45.697 45.100 0.003 0.000 0.788 135 G HN 0.252 nan 8.290 nan 0.000 0.531 136 A N -0.448 122.380 122.820 0.014 0.000 2.676 136 A HA 0.583 4.903 4.320 -0.000 0.000 0.297 136 A C 1.368 178.967 177.584 0.025 0.000 1.132 136 A CA 0.602 52.652 52.037 0.023 0.000 0.972 136 A CB -0.315 18.708 19.000 0.039 0.000 1.197 136 A HN 1.418 nan 8.150 nan 0.000 0.524 137 G N -0.653 108.155 108.800 0.013 0.000 2.295 137 G HA2 0.109 4.068 3.960 -0.000 0.000 0.287 137 G HA3 0.109 4.068 3.960 -0.000 0.000 0.287 137 G C 0.535 175.444 174.900 0.016 0.000 1.055 137 G CA 0.544 45.650 45.100 0.010 0.000 0.922 137 G HN 1.525 nan 8.290 nan 0.000 0.503 138 G N -1.238 107.569 108.800 0.011 0.000 3.042 138 G HA2 1.012 4.972 3.960 -0.000 0.000 0.278 138 G HA3 1.012 4.972 3.960 -0.000 0.000 0.278 138 G C -0.202 174.687 174.900 -0.019 0.000 1.371 138 G CA 0.358 45.465 45.100 0.011 0.000 1.009 138 G HN 1.717 nan 8.290 nan 0.000 0.523 139 S N -2.131 113.550 115.700 -0.032 0.000 2.588 139 S HA 0.710 5.180 4.470 -0.000 0.000 0.275 139 S C -1.600 172.924 174.600 -0.127 0.000 1.130 139 S CA -0.740 57.419 58.200 -0.070 0.000 0.855 139 S CB 2.037 65.211 63.200 -0.044 0.000 1.116 139 S HN 0.821 nan 8.310 nan 0.000 0.472 140 V N 1.622 121.406 119.914 -0.217 0.000 2.407 140 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 140 V C -0.785 175.151 176.094 -0.263 0.000 1.018 140 V CA -0.393 61.652 62.300 -0.424 0.000 0.842 140 V CB 1.443 32.758 31.823 -0.846 0.000 0.996 140 V HN 0.979 nan 8.190 nan 0.000 0.426 141 E N 4.451 124.587 120.200 -0.107 0.000 2.092 141 E HA 0.353 4.703 4.350 -0.000 0.000 0.271 141 E C -0.946 175.748 176.600 0.156 0.000 0.919 141 E CA -0.830 55.583 56.400 0.021 0.000 0.760 141 E CB 2.076 31.802 29.700 0.044 0.000 1.106 141 E HN 0.375 nan 8.360 nan 0.000 0.408 142 L N 3.295 124.603 121.223 0.141 0.000 2.367 142 L HA 0.130 4.470 4.340 -0.000 0.000 0.275 142 L C 0.217 177.162 176.870 0.125 0.000 1.129 142 L CA 0.438 55.401 54.840 0.206 0.000 0.839 142 L CB 0.930 43.076 42.059 0.146 0.000 1.133 142 L HN 0.462 nan 8.230 nan 0.000 0.453 143 T N 3.117 117.741 114.554 0.116 0.000 2.701 143 T HA 0.017 4.367 4.350 -0.000 0.000 0.303 143 T C 0.947 175.674 174.700 0.044 0.000 1.030 143 T CA -0.395 61.747 62.100 0.069 0.000 1.010 143 T CB 0.323 69.224 68.868 0.054 0.000 1.007 143 T HN 0.570 nan 8.240 nan 0.000 0.532 144 D N 0.050 120.469 120.400 0.031 0.000 2.144 144 D HA -0.069 4.571 4.640 -0.000 0.000 0.199 144 D C 2.068 178.374 176.300 0.010 0.000 0.984 144 D CA 0.759 54.770 54.000 0.019 0.000 0.834 144 D CB -0.066 40.744 40.800 0.016 0.000 0.955 144 D HN 0.346 nan 8.370 nan 0.000 0.465 145 L N 0.736 121.964 121.223 0.009 0.000 2.093 145 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 145 L C 2.202 179.057 176.870 -0.025 0.000 1.085 145 L CA 1.349 56.185 54.840 -0.006 0.000 0.755 145 L CB -0.366 41.696 42.059 0.005 0.000 0.904 145 L HN 0.004 nan 8.230 nan 0.000 0.435 146 G N -0.809 107.988 108.800 -0.004 0.000 2.535 146 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 146 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 146 G C 0.942 175.839 174.900 -0.005 0.000 1.122 146 G CA 0.138 45.234 45.100 -0.006 0.000 0.769 146 G HN 0.514 nan 8.290 nan 0.000 0.549 147 E N 0.325 120.522 120.200 -0.004 0.000 2.322 147 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 147 E C 1.270 177.858 176.600 -0.020 0.000 1.198 147 E CA -0.106 56.291 56.400 -0.004 0.000 1.132 147 E CB 0.074 29.775 29.700 0.001 0.000 1.213 147 E HN 0.611 nan 8.360 nan 0.000 0.450 148 E N 0.600 120.775 120.200 -0.042 0.000 2.190 148 E HA 0.001 4.350 4.350 -0.000 0.000 0.191 148 E C 0.412 176.986 176.600 -0.044 0.000 0.978 148 E CA 0.074 56.439 56.400 -0.058 0.000 0.839 148 E CB 0.222 29.855 29.700 -0.112 0.000 0.787 148 E HN 0.106 nan 8.360 nan 0.000 0.473 149 R N 2.296 122.776 120.500 -0.033 0.000 2.842 149 R HA 0.021 4.361 4.340 -0.000 0.000 0.260 149 R C 0.059 176.354 176.300 -0.009 0.000 1.495 149 R CA 0.543 56.632 56.100 -0.017 0.000 1.024 149 R CB -0.304 29.996 30.300 0.000 0.000 1.147 149 R HN 0.196 nan 8.270 nan 0.000 0.553 150 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 -0.007 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