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 3ccm_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 0.000 174.693 174.700 -0.012 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.013 0.000 0.612 2 S N 1.159 116.851 115.700 -0.012 0.000 2.672 2 S HA 0.503 4.973 4.470 -0.000 0.000 0.276 2 S C 1.335 175.924 174.600 -0.019 0.000 1.207 2 S CA -0.836 57.356 58.200 -0.013 0.000 1.002 2 S CB 1.696 64.891 63.200 -0.009 0.000 0.998 2 S HN 0.851 nan 8.310 nan 0.000 0.542 3 K N 1.037 121.425 120.400 -0.019 0.000 2.032 3 K HA -0.138 4.181 4.320 -0.000 0.000 0.209 3 K C 1.988 178.562 176.600 -0.043 0.000 1.048 3 K CA 1.415 57.685 56.287 -0.028 0.000 0.927 3 K CB -0.299 32.190 32.500 -0.019 0.000 0.712 3 K HN 0.649 nan 8.250 nan 0.000 0.441 4 K N 0.598 120.981 120.400 -0.029 0.000 2.032 4 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 4 K C 2.116 178.686 176.600 -0.050 0.000 1.048 4 K CA 1.725 57.994 56.287 -0.030 0.000 0.927 4 K CB -0.119 32.382 32.500 0.001 0.000 0.712 4 K HN -0.053 nan 8.250 nan 0.000 0.441 5 K N 1.231 121.611 120.400 -0.033 0.000 2.280 5 K HA -0.104 4.215 4.320 -0.000 0.000 0.202 5 K C 1.488 178.059 176.600 -0.048 0.000 1.047 5 K CA 1.315 57.584 56.287 -0.031 0.000 0.942 5 K CB 0.061 32.550 32.500 -0.018 0.000 0.739 5 K HN 0.058 nan 8.250 nan 0.000 0.457 6 R N -0.569 119.892 120.500 -0.065 0.000 2.317 6 R HA 0.088 4.428 4.340 -0.000 0.000 0.208 6 R C 1.371 177.598 176.300 -0.121 0.000 0.914 6 R CA 0.076 56.133 56.100 -0.072 0.000 1.060 6 R CB 0.274 30.542 30.300 -0.054 0.000 1.015 6 R HN 0.191 nan 8.270 nan 0.000 0.498 7 Q N 0.571 120.247 119.800 -0.207 0.000 2.224 7 Q HA -0.014 4.326 4.340 -0.000 0.000 0.203 7 Q C 0.389 176.196 176.000 -0.322 0.000 0.970 7 Q CA 0.781 56.333 55.803 -0.419 0.000 0.865 7 Q CB 0.018 28.207 28.738 -0.916 0.000 0.922 7 Q HN 0.057 nan 8.270 nan 0.000 0.445 8 R N 0.647 121.062 120.500 -0.142 0.000 2.473 8 R HA 0.103 4.443 4.340 -0.000 0.000 0.315 8 R C 1.003 177.295 176.300 -0.012 0.000 0.972 8 R CA 1.082 57.172 56.100 -0.017 0.000 1.047 8 R CB -0.392 29.911 30.300 0.005 0.000 0.932 8 R HN 0.509 nan 8.270 nan 0.000 0.411 9 G N 1.122 109.937 108.800 0.025 0.000 2.253 9 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.209 9 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.209 9 G C 0.820 175.731 174.900 0.019 0.000 0.997 9 G CA 0.353 45.463 45.100 0.017 0.000 0.640 9 G HN 0.584 nan 8.290 nan 0.000 0.496 10 S N 0.385 116.094 115.700 0.015 0.000 2.489 10 S HA 0.171 4.641 4.470 -0.000 0.000 0.228 10 S C 1.638 176.283 174.600 0.075 0.000 0.995 10 S CA 1.457 59.672 58.200 0.025 0.000 0.934 10 S CB 0.176 63.365 63.200 -0.017 0.000 0.771 10 S HN 1.642 nan 8.310 nan 0.000 0.522 11 R N 0.157 120.729 120.500 0.119 0.000 1.242 11 R HA -0.282 4.058 4.340 -0.000 0.000 0.031 11 R C 1.382 177.768 176.300 0.144 0.000 0.958 11 R CA 2.597 58.759 56.100 0.103 0.000 1.982 11 R CB -2.683 27.640 30.300 0.038 0.000 0.179 11 R HN 0.653 nan 8.270 nan 0.000 0.729 12 T N -2.354 112.283 114.554 0.138 0.000 3.081 12 T HA 0.140 4.490 4.350 -0.000 0.000 0.250 12 T C 0.560 175.387 174.700 0.211 0.000 1.100 12 T CA 0.784 62.964 62.100 0.133 0.000 1.038 12 T CB -0.347 68.577 68.868 0.094 0.000 0.962 12 T HN 0.646 nan 8.240 nan 0.000 0.516 13 H N 1.132 120.213 119.070 0.019 0.000 2.741 13 H HA -0.204 4.352 4.556 -0.000 0.000 0.305 13 H C 1.465 176.806 175.328 0.021 0.000 1.169 13 H CA 0.345 56.404 56.048 0.018 0.000 1.144 13 H CB -1.651 28.122 29.762 0.018 0.000 1.397 13 H HN 0.810 nan 8.280 nan 0.000 0.409 14 G N -1.295 107.567 108.800 0.102 0.000 2.162 14 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 14 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 14 G C 1.112 176.060 174.900 0.078 0.000 0.976 14 G CA 0.473 45.615 45.100 0.069 0.000 0.655 14 G HN 0.823 nan 8.290 nan 0.000 0.533 15 G N -0.457 108.397 108.800 0.090 0.000 2.985 15 G HA2 0.540 4.500 3.960 -0.000 0.000 0.209 15 G HA3 0.540 4.500 3.960 -0.000 0.000 0.209 15 G C 1.554 176.493 174.900 0.065 0.000 1.165 15 G CA 1.514 46.663 45.100 0.082 0.000 0.776 15 G HN 2.050 nan 8.290 nan 0.000 0.541 16 G N -0.063 108.773 108.800 0.059 0.000 2.498 16 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.245 16 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.245 16 G C 0.470 175.400 174.900 0.051 0.000 1.204 16 G CA 0.280 45.410 45.100 0.050 0.000 0.933 16 G HN 1.290 nan 8.290 nan 0.000 0.574 17 S N 0.743 116.470 115.700 0.045 0.000 2.558 17 S HA 0.188 4.658 4.470 -0.000 0.000 0.288 17 S C 1.704 176.348 174.600 0.073 0.000 1.318 17 S CA 0.973 59.214 58.200 0.068 0.000 1.056 17 S CB 0.386 63.614 63.200 0.047 0.000 0.853 17 S HN 1.806 nan 8.310 nan 0.000 0.505 18 H N 3.926 122.979 119.070 -0.028 0.000 2.567 18 H HA 0.138 4.694 4.556 -0.000 0.000 0.276 18 H C 0.864 176.155 175.328 -0.063 0.000 1.016 18 H CA 1.035 57.059 56.048 -0.041 0.000 1.186 18 H CB -0.111 29.634 29.762 -0.029 0.000 1.351 18 H HN 0.706 nan 8.280 nan 0.000 0.605 19 K N 0.019 120.212 120.400 -0.346 0.000 2.393 19 K HA 0.022 4.342 4.320 -0.000 0.000 0.193 19 K C 1.270 177.707 176.600 -0.272 0.000 1.026 19 K CA -0.016 56.043 56.287 -0.379 0.000 1.064 19 K CB 0.448 32.813 32.500 -0.224 0.000 0.833 19 K HN 0.204 nan 8.250 nan 0.000 0.521 20 N N 1.688 120.230 118.700 -0.263 0.000 2.085 20 N HA -0.080 4.660 4.740 -0.000 0.000 0.191 20 N C 0.415 175.447 175.510 -0.796 0.000 1.058 20 N CA 1.006 53.786 53.050 -0.449 0.000 0.849 20 N CB -0.177 38.117 38.487 -0.323 0.000 1.038 20 N HN 0.010 nan 8.380 nan 0.000 0.434 21 R N 2.054 122.215 120.500 -0.566 0.000 3.152 21 R HA 0.080 4.420 4.340 -0.000 0.000 0.209 21 R C 0.699 176.884 176.300 -0.192 0.000 1.649 21 R CA 0.300 56.190 56.100 -0.351 0.000 1.185 21 R CB 0.151 30.384 30.300 -0.110 0.000 1.258 21 R HN 0.264 nan 8.270 nan 0.000 0.656 22 R N -0.136 120.261 120.500 -0.171 0.000 2.618 22 R HA 0.367 4.707 4.340 -0.000 0.000 0.108 22 R C 1.105 177.399 176.300 -0.011 0.000 1.220 22 R CA -0.429 55.621 56.100 -0.084 0.000 1.020 22 R CB -0.179 30.063 30.300 -0.097 0.000 0.950 22 R HN 0.425 nan 8.270 nan 0.000 0.397 23 G N -0.420 108.382 108.800 0.004 0.000 2.582 23 G HA2 0.299 4.259 3.960 -0.000 0.000 0.232 23 G HA3 0.299 4.259 3.960 -0.000 0.000 0.232 23 G C 0.597 175.532 174.900 0.059 0.000 1.458 23 G CA 0.225 45.340 45.100 0.026 0.000 1.062 23 G HN 0.489 nan 8.290 nan 0.000 0.566 24 A N -0.916 121.933 122.820 0.048 0.000 2.216 24 A HA 0.162 4.481 4.320 -0.000 0.000 0.214 24 A C 2.379 180.003 177.584 0.067 0.000 1.160 24 A CA 1.848 53.919 52.037 0.056 0.000 0.725 24 A CB -0.773 18.252 19.000 0.042 0.000 0.784 24 A HN 0.908 nan 8.150 nan 0.000 0.472 25 G N -1.287 107.551 108.800 0.065 0.000 2.422 25 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 25 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 25 G C 1.428 176.394 174.900 0.110 0.000 1.140 25 G CA 1.180 46.318 45.100 0.062 0.000 0.775 25 G HN 0.700 nan 8.290 nan 0.000 0.545 26 H N 0.621 119.695 119.070 0.005 0.000 2.545 26 H HA 0.156 4.712 4.556 -0.000 0.000 0.282 26 H C 2.316 177.658 175.328 0.022 0.000 1.020 26 H CA 0.771 56.824 56.048 0.008 0.000 1.243 26 H CB 0.124 29.886 29.762 -0.001 0.000 1.377 26 H HN 0.302 nan 8.280 nan 0.000 0.581 27 R N -1.312 119.206 120.500 0.029 0.000 2.397 27 R HA 0.213 4.553 4.340 -0.000 0.000 0.241 27 R C 0.768 177.097 176.300 0.047 0.000 0.914 27 R CA 0.465 56.556 56.100 -0.016 0.000 1.071 27 R CB 0.765 31.071 30.300 0.011 0.000 1.116 27 R HN 0.333 nan 8.270 nan 0.000 0.524 28 G N 1.325 110.177 108.800 0.087 0.000 2.198 28 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.257 28 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.257 28 G C 0.353 175.388 174.900 0.226 0.000 1.042 28 G CA 0.152 45.360 45.100 0.180 0.000 0.791 28 G HN 0.734 nan 8.290 nan 0.000 0.502 29 G N -1.808 107.064 108.800 0.120 0.000 2.629 29 G HA2 0.214 4.174 3.960 -0.000 0.000 0.686 29 G HA3 0.214 4.174 3.960 -0.000 0.000 0.686 29 G C -0.284 174.658 174.900 0.071 0.000 1.232 29 G CA -0.112 45.048 45.100 0.100 0.000 0.803 29 G HN 0.915 nan 8.290 nan 0.000 0.638 30 R N 0.742 121.273 120.500 0.052 0.000 2.490 30 R HA 0.539 4.878 4.340 -0.000 0.000 0.280 30 R C 1.518 177.839 176.300 0.035 0.000 1.077 30 R CA 0.879 57.003 56.100 0.038 0.000 1.065 30 R CB 0.877 31.195 30.300 0.031 0.000 1.003 30 R HN 2.313 nan 8.270 nan 0.000 0.470 31 G N 2.374 111.191 108.800 0.030 0.000 2.591 31 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.298 31 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.298 31 G C 0.090 175.012 174.900 0.038 0.000 1.195 31 G CA 0.562 45.679 45.100 0.029 0.000 0.989 31 G HN 0.663 nan 8.290 nan 0.000 0.551 32 D N 2.348 122.774 120.400 0.044 0.000 2.519 32 D HA 0.556 5.196 4.640 -0.000 0.000 0.238 32 D C 1.200 177.505 176.300 0.009 0.000 1.192 32 D CA 0.945 54.982 54.000 0.062 0.000 0.835 32 D CB -0.530 40.327 40.800 0.096 0.000 0.975 32 D HN 0.834 nan 8.370 nan 0.000 0.490 33 A N -0.601 122.226 122.820 0.012 0.000 2.511 33 A HA 0.455 4.775 4.320 -0.000 0.000 0.242 33 A C 1.625 179.151 177.584 -0.095 0.000 1.069 33 A CA 0.484 52.526 52.037 0.008 0.000 0.763 33 A CB 0.060 19.104 19.000 0.072 0.000 1.001 33 A HN 0.479 nan 8.150 nan 0.000 0.498 34 G N 2.011 110.741 108.800 -0.116 0.000 2.155 34 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.257 34 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.257 34 G C 0.805 175.494 174.900 -0.353 0.000 0.983 34 G CA 1.019 45.899 45.100 -0.366 0.000 0.676 34 G HN 1.569 nan 8.290 nan 0.000 0.528 35 R N 0.615 120.930 120.500 -0.309 0.000 2.303 35 R HA 0.039 4.379 4.340 -0.000 0.000 0.225 35 R C 1.522 177.615 176.300 -0.344 0.000 1.114 35 R CA 2.134 57.907 56.100 -0.544 0.000 1.007 35 R CB -0.255 29.548 30.300 -0.828 0.000 0.861 35 R HN 0.475 nan 8.270 nan 0.000 0.471 36 D N -1.880 118.418 120.400 -0.171 0.000 2.500 36 D HA 0.123 4.763 4.640 -0.000 0.000 0.217 36 D C 0.409 176.691 176.300 -0.031 0.000 1.159 36 D CA -0.229 53.722 54.000 -0.081 0.000 0.828 36 D CB 0.338 41.089 40.800 -0.082 0.000 1.039 36 D HN -0.029 nan 8.370 nan 0.000 0.512 37 K N 0.525 120.923 120.400 -0.002 0.000 4.650 37 K HA 0.137 4.457 4.320 -0.000 0.000 0.256 37 K C 1.905 178.617 176.600 0.188 0.000 1.139 37 K CA 0.174 56.517 56.287 0.093 0.000 1.927 37 K CB -1.024 31.585 32.500 0.181 0.000 2.928 37 K HN 0.074 nan 8.250 nan 0.000 0.661 38 H N 1.436 120.569 119.070 0.105 0.000 2.456 38 H HA 0.060 4.616 4.556 -0.000 0.000 0.296 38 H C -0.101 175.308 175.328 0.136 0.000 1.079 38 H CA 1.115 57.240 56.048 0.128 0.000 1.322 38 H CB 0.082 29.894 29.762 0.083 0.000 1.388 38 H HN 0.354 nan 8.280 nan 0.000 0.538 39 E N 0.733 120.800 120.200 -0.223 0.000 2.815 39 E HA 0.104 4.454 4.350 -0.000 0.000 0.211 39 E C 0.531 177.057 176.600 -0.123 0.000 1.004 39 E CA -0.457 55.867 56.400 -0.127 0.000 1.173 39 E CB -0.062 29.529 29.700 -0.181 0.000 1.163 39 E HN 0.471 nan 8.360 nan 0.000 0.449 40 F N 0.329 120.154 119.950 -0.209 0.000 2.216 40 F HA -0.078 4.449 4.527 -0.000 0.000 0.300 40 F C 1.074 176.815 175.800 -0.099 0.000 1.085 40 F CA 0.398 58.267 58.000 -0.219 0.000 1.326 40 F CB -0.651 38.190 39.000 -0.264 0.000 1.027 40 F HN 0.010 nan 8.300 nan 0.000 0.497 41 H N 2.497 120.996 119.070 -0.951 0.000 3.140 41 H HA -0.055 4.501 4.556 -0.000 0.000 0.316 41 H C 0.143 175.372 175.328 -0.166 0.000 0.986 41 H CA 0.754 56.435 56.048 -0.611 0.000 1.397 41 H CB -0.518 28.901 29.762 -0.572 0.000 1.377 41 H HN 0.442 nan 8.280 nan 0.000 0.585 42 N N 1.730 120.452 118.700 0.037 0.000 2.642 42 N HA -0.228 4.511 4.740 -0.000 0.000 0.269 42 N C -0.995 174.526 175.510 0.018 0.000 1.073 42 N CA 0.438 53.503 53.050 0.026 0.000 0.748 42 N CB -0.979 37.498 38.487 -0.017 0.000 0.894 42 N HN 0.672 nan 8.380 nan 0.000 0.548 43 H N -0.563 118.513 119.070 0.011 0.000 3.026 43 H HA 0.207 4.763 4.556 -0.000 0.000 0.352 43 H C -0.868 174.476 175.328 0.026 0.000 1.090 43 H CA -0.732 55.323 56.048 0.011 0.000 1.268 43 H CB 1.183 30.953 29.762 0.013 0.000 1.816 43 H HN 0.165 nan 8.280 nan 0.000 0.518 44 E N 5.411 125.696 120.200 0.140 0.000 2.465 44 E HA 0.033 4.383 4.350 -0.000 0.000 0.260 44 E C -2.024 174.650 176.600 0.124 0.000 0.980 44 E CA -1.410 55.051 56.400 0.102 0.000 0.927 44 E CB 0.444 30.182 29.700 0.063 0.000 0.934 44 E HN 0.381 nan 8.360 nan 0.000 0.459 45 P HA -0.023 nan 4.420 nan 0.000 0.269 45 P C -0.155 177.169 177.300 0.040 0.000 1.215 45 P CA 0.032 63.168 63.100 0.060 0.000 0.780 45 P CB 0.664 32.390 31.700 0.043 0.000 0.898 46 L N 0.931 122.166 121.223 0.019 0.000 2.483 46 L HA 0.469 4.809 4.340 -0.000 0.000 0.275 46 L C 1.306 178.182 176.870 0.011 0.000 1.220 46 L CA 0.845 55.690 54.840 0.009 0.000 0.833 46 L CB -0.569 41.484 42.059 -0.010 0.000 1.102 46 L HN 0.823 nan 8.230 nan 0.000 0.490 47 G N 1.450 110.257 108.800 0.012 0.000 2.334 47 G HA2 0.007 3.967 3.960 -0.000 0.000 0.566 47 G HA3 0.007 3.967 3.960 -0.000 0.000 0.566 47 G C -1.497 173.414 174.900 0.018 0.000 1.413 47 G CA -0.948 44.160 45.100 0.013 0.000 0.993 47 G HN 0.468 nan 8.290 nan 0.000 0.642 48 K N -0.605 119.807 120.400 0.019 0.000 2.132 48 K HA 0.830 5.150 4.320 -0.000 0.000 0.241 48 K C -0.214 176.404 176.600 0.030 0.000 1.000 48 K CA -0.578 55.725 56.287 0.026 0.000 0.911 48 K CB 1.796 34.313 32.500 0.028 0.000 1.093 48 K HN 0.707 nan 8.250 nan 0.000 0.460 49 S N -0.134 115.589 115.700 0.039 0.000 2.582 49 S HA 0.495 4.965 4.470 -0.000 0.000 0.287 49 S C -0.423 174.216 174.600 0.064 0.000 1.146 49 S CA 0.189 58.416 58.200 0.045 0.000 0.941 49 S CB 0.705 63.924 63.200 0.031 0.000 1.115 49 S HN 0.999 nan 8.310 nan 0.000 0.458 50 G N 3.497 112.357 108.800 0.100 0.000 2.601 50 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.261 50 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.261 50 G C -0.474 174.584 174.900 0.263 0.000 1.289 50 G CA 0.681 45.888 45.100 0.178 0.000 0.920 50 G HN 2.008 nan 8.290 nan 0.000 0.571 51 F N -2.461 117.491 119.950 0.004 0.000 2.745 51 F HA 0.880 5.407 4.527 -0.000 0.000 0.316 51 F C -0.718 175.085 175.800 0.004 0.000 1.155 51 F CA -1.424 56.578 58.000 0.004 0.000 0.937 51 F CB 1.384 40.386 39.000 0.004 0.000 1.361 51 F HN 0.578 nan 8.300 nan 0.000 0.472 52 K N 1.639 121.954 120.400 -0.142 0.000 2.378 52 K HA 0.518 4.838 4.320 -0.000 0.000 0.252 52 K C -1.089 175.471 176.600 -0.066 0.000 0.931 52 K CA -0.959 55.184 56.287 -0.239 0.000 0.794 52 K CB 2.636 35.083 32.500 -0.088 0.000 1.181 52 K HN 0.600 nan 8.250 nan 0.000 0.425 53 R N 2.227 122.650 120.500 -0.128 0.000 2.500 53 R HA 0.269 4.609 4.340 -0.000 0.000 0.275 53 R C -2.190 174.125 176.300 0.026 0.000 1.051 53 R CA -1.828 54.299 56.100 0.045 0.000 1.088 53 R CB 0.273 30.593 30.300 0.033 0.000 1.063 53 R HN 0.399 nan 8.270 nan 0.000 0.511 54 P HA -0.054 nan 4.420 nan 0.000 0.264 54 P C -0.370 176.939 177.300 0.016 0.000 1.193 54 P CA 0.241 63.360 63.100 0.031 0.000 0.763 54 P CB 0.663 32.385 31.700 0.037 0.000 0.810 55 Q N 2.464 122.268 119.800 0.007 0.000 2.248 55 Q HA -0.208 4.132 4.340 -0.000 0.000 0.208 55 Q C 1.592 177.596 176.000 0.006 0.000 0.984 55 Q CA 1.730 57.534 55.803 0.001 0.000 0.875 55 Q CB -0.365 28.371 28.738 -0.002 0.000 0.910 55 Q HN 0.624 nan 8.270 nan 0.000 0.433 56 K N -0.500 119.907 120.400 0.011 0.000 2.444 56 K HA 0.097 4.417 4.320 -0.000 0.000 0.193 56 K C 0.976 177.586 176.600 0.017 0.000 1.024 56 K CA 0.363 56.658 56.287 0.013 0.000 1.077 56 K CB 0.632 33.139 32.500 0.012 0.000 0.833 56 K HN -0.037 nan 8.250 nan 0.000 0.517 57 V N 0.923 120.849 119.914 0.021 0.000 3.528 57 V HA 0.054 4.174 4.120 -0.000 0.000 0.294 57 V C 0.254 176.364 176.094 0.027 0.000 1.404 57 V CA -0.058 62.257 62.300 0.026 0.000 1.065 57 V CB 0.059 31.902 31.823 0.033 0.000 0.904 57 V HN 0.293 nan 8.190 nan 0.000 0.435 58 Q N 0.958 120.771 119.800 0.021 0.000 2.243 58 Q HA 0.403 4.743 4.340 -0.000 0.000 0.252 58 Q C -0.431 175.588 176.000 0.031 0.000 0.909 58 Q CA -0.023 55.792 55.803 0.019 0.000 0.922 58 Q CB 1.598 30.337 28.738 0.001 0.000 1.215 58 Q HN 0.502 nan 8.270 nan 0.000 0.427 59 E N 1.664 121.894 120.200 0.050 0.000 2.216 59 E HA 0.154 4.504 4.350 -0.000 0.000 0.279 59 E C -0.873 175.759 176.600 0.053 0.000 0.997 59 E CA -0.360 56.092 56.400 0.088 0.000 0.817 59 E CB 1.360 31.162 29.700 0.170 0.000 1.096 59 E HN 0.381 nan 8.360 nan 0.000 0.393 60 E N 2.457 122.668 120.200 0.020 0.000 2.207 60 E HA 0.389 4.739 4.350 -0.000 0.000 0.250 60 E C -1.407 175.091 176.600 -0.170 0.000 0.890 60 E CA -0.619 55.747 56.400 -0.057 0.000 0.749 60 E CB 0.991 30.663 29.700 -0.047 0.000 1.193 60 E HN 0.569 nan 8.360 nan 0.000 0.423 61 A N 3.044 125.672 122.820 -0.320 0.000 2.340 61 A HA 0.638 4.958 4.320 -0.000 0.000 0.268 61 A C -0.124 177.229 177.584 -0.385 0.000 1.100 61 A CA -0.113 51.523 52.037 -0.667 0.000 0.803 61 A CB 0.999 19.422 19.000 -0.962 0.000 1.043 61 A HN 0.628 nan 8.150 nan 0.000 0.488 62 A N 2.298 124.897 122.820 -0.369 0.000 2.280 62 A HA 0.604 4.924 4.320 -0.000 0.000 0.320 62 A C 0.547 178.008 177.584 -0.205 0.000 1.366 62 A CA 0.106 52.014 52.037 -0.215 0.000 0.938 62 A CB -0.392 18.514 19.000 -0.157 0.000 1.157 62 A HN 1.318 nan 8.150 nan 0.000 0.536 63 T N 0.180 114.639 114.554 -0.158 0.000 2.943 63 T HA 0.765 5.115 4.350 -0.000 0.000 0.284 63 T C -0.220 174.428 174.700 -0.086 0.000 1.015 63 T CA -0.682 61.343 62.100 -0.125 0.000 1.042 63 T CB 1.271 70.078 68.868 -0.102 0.000 1.055 63 T HN 0.856 nan 8.240 nan 0.000 0.500 64 I N 0.497 121.026 120.570 -0.069 0.000 2.743 64 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 64 I C -1.685 174.417 176.117 -0.024 0.000 1.343 64 I CA -0.802 60.470 61.300 -0.046 0.000 1.038 64 I CB 2.126 40.098 38.000 -0.046 0.000 1.311 64 I HN 0.682 nan 8.210 nan 0.000 0.426 65 D N 5.880 126.273 120.400 -0.012 0.000 2.264 65 D HA 0.183 4.823 4.640 -0.000 0.000 0.249 65 D C 1.381 177.690 176.300 0.015 0.000 1.070 65 D CA -0.161 53.842 54.000 0.005 0.000 0.912 65 D CB 2.392 43.194 40.800 0.003 0.000 1.193 65 D HN 0.471 nan 8.370 nan 0.000 0.427 66 V N 1.763 121.698 119.914 0.035 0.000 2.453 66 V HA -0.285 3.835 4.120 -0.000 0.000 0.252 66 V C 2.284 178.393 176.094 0.025 0.000 1.068 66 V CA 1.767 64.093 62.300 0.043 0.000 1.070 66 V CB -0.745 31.113 31.823 0.059 0.000 0.664 66 V HN 0.590 nan 8.190 nan 0.000 0.461 67 R N 0.824 121.335 120.500 0.018 0.000 2.091 67 R HA -0.255 4.085 4.340 -0.000 0.000 0.238 67 R C 2.464 178.764 176.300 -0.001 0.000 1.136 67 R CA 2.241 58.348 56.100 0.011 0.000 0.959 67 R CB -0.466 29.839 30.300 0.008 0.000 0.856 67 R HN 0.759 nan 8.270 nan 0.000 0.437 68 E N 0.266 120.462 120.200 -0.007 0.000 2.072 68 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 68 E C 2.034 178.615 176.600 -0.031 0.000 0.985 68 E CA 1.347 57.736 56.400 -0.019 0.000 0.801 68 E CB -0.042 29.646 29.700 -0.020 0.000 0.750 68 E HN 0.470 nan 8.360 nan 0.000 0.452 69 I N 0.864 121.418 120.570 -0.026 0.000 2.163 69 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 69 I C 2.290 178.355 176.117 -0.087 0.000 1.081 69 I CA 1.614 62.887 61.300 -0.045 0.000 1.353 69 I CB -0.304 37.687 38.000 -0.015 0.000 1.054 69 I HN 0.147 nan 8.210 nan 0.000 0.407 70 D N 0.808 121.177 120.400 -0.052 0.000 2.117 70 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 70 D C 2.045 178.305 176.300 -0.068 0.000 0.987 70 D CA 1.212 55.181 54.000 -0.051 0.000 0.829 70 D CB 0.082 40.917 40.800 0.059 0.000 0.961 70 D HN 0.279 nan 8.370 nan 0.000 0.460 71 E N -0.610 119.569 120.200 -0.035 0.000 2.338 71 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 71 E C 0.466 177.023 176.600 -0.071 0.000 1.007 71 E CA 0.481 56.864 56.400 -0.027 0.000 0.849 71 E CB 0.077 29.768 29.700 -0.015 0.000 0.774 71 E HN 0.365 nan 8.360 nan 0.000 0.506 72 N N 0.426 119.057 118.700 -0.115 0.000 2.338 72 N HA 0.014 4.754 4.740 -0.000 0.000 0.251 72 N C 1.420 176.798 175.510 -0.221 0.000 1.199 72 N CA 0.166 53.138 53.050 -0.130 0.000 0.879 72 N CB 1.157 39.591 38.487 -0.088 0.000 1.159 72 N HN 0.023 nan 8.380 nan 0.000 0.514 73 V N -0.290 119.395 119.914 -0.382 0.000 2.220 73 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 73 V C 2.686 178.454 176.094 -0.543 0.000 1.049 73 V CA 2.438 64.322 62.300 -0.694 0.000 1.003 73 V CB -1.850 29.168 31.823 -1.342 0.000 0.634 73 V HN 0.320 nan 8.190 nan 0.000 0.444 74 T N -0.289 114.041 114.554 -0.374 0.000 2.759 74 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 74 T C 1.937 176.603 174.700 -0.057 0.000 1.042 74 T CA 2.112 64.145 62.100 -0.111 0.000 1.140 74 T CB -0.864 67.989 68.868 -0.026 0.000 0.864 74 T HN 0.480 nan 8.240 nan 0.000 0.455 75 L N 0.072 121.245 121.223 -0.084 0.000 2.201 75 L HA 0.189 4.529 4.340 -0.000 0.000 0.212 75 L C 1.835 178.679 176.870 -0.043 0.000 1.105 75 L CA 0.770 55.580 54.840 -0.049 0.000 0.775 75 L CB -0.565 41.463 42.059 -0.051 0.000 0.913 75 L HN 0.262 nan 8.230 nan 0.000 0.440 76 L N 0.585 121.765 121.223 -0.072 0.000 2.939 76 L HA 0.147 4.487 4.340 -0.000 0.000 0.239 76 L C 1.922 178.794 176.870 0.003 0.000 1.325 76 L CA -0.443 54.370 54.840 -0.045 0.000 1.170 76 L CB -0.201 41.813 42.059 -0.075 0.000 1.538 76 L HN 0.119 nan 8.230 nan 0.000 0.452 77 A N 0.309 123.143 122.820 0.023 0.000 2.125 77 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 77 A C 2.244 179.858 177.584 0.050 0.000 1.156 77 A CA 1.317 53.391 52.037 0.062 0.000 0.671 77 A CB -0.119 18.912 19.000 0.052 0.000 0.794 77 A HN 0.516 nan 8.150 nan 0.000 0.459 78 A N -0.618 122.220 122.820 0.030 0.000 2.252 78 A HA 0.278 4.598 4.320 -0.000 0.000 0.207 78 A C -0.309 177.293 177.584 0.030 0.000 1.194 78 A CA 0.381 52.432 52.037 0.024 0.000 0.809 78 A CB -0.253 18.755 19.000 0.013 0.000 0.814 78 A HN 0.434 nan 8.150 nan 0.000 0.482 79 D N 0.201 120.628 120.400 0.045 0.000 2.646 79 D HA 0.279 4.919 4.640 -0.000 0.000 0.245 79 D C -1.021 175.329 176.300 0.083 0.000 1.099 79 D CA -0.545 53.488 54.000 0.054 0.000 0.849 79 D CB 0.998 41.825 40.800 0.046 0.000 1.448 79 D HN 0.124 nan 8.370 nan 0.000 0.489 80 D N 0.727 121.165 120.400 0.064 0.000 2.908 80 D HA -0.072 4.568 4.640 -0.000 0.000 0.215 80 D C -0.385 175.959 176.300 0.073 0.000 1.095 80 D CA 0.925 54.958 54.000 0.055 0.000 0.812 80 D CB 0.768 41.593 40.800 0.041 0.000 1.180 80 D HN 0.006 nan 8.370 nan 0.000 0.512 81 V N 2.716 122.631 119.914 0.002 0.000 2.276 81 V HA 0.357 4.477 4.120 -0.000 0.000 0.268 81 V C 0.825 176.830 176.094 -0.147 0.000 1.032 81 V CA -0.527 61.697 62.300 -0.127 0.000 0.810 81 V CB 0.989 32.707 31.823 -0.175 0.000 1.060 81 V HN 0.689 nan 8.190 nan 0.000 0.446 82 A N 4.351 127.098 122.820 -0.121 0.000 2.790 82 A HA 0.495 4.815 4.320 -0.000 0.000 0.225 82 A C 0.838 178.348 177.584 -0.123 0.000 1.904 82 A CA -0.090 51.894 52.037 -0.088 0.000 0.878 82 A CB 0.018 18.993 19.000 -0.041 0.000 1.774 82 A HN 0.831 nan 8.150 nan 0.000 0.714 90 R N 2.449 123.044 120.500 0.159 0.000 2.338 90 R HA 0.857 5.196 4.340 -0.000 0.000 0.317 90 R C -1.980 174.384 176.300 0.107 0.000 0.968 90 R CA -0.664 55.499 56.100 0.106 0.000 0.849 90 R CB 1.917 32.253 30.300 0.061 0.000 1.128 90 R HN 0.628 nan 8.270 nan 0.000 0.448 91 V N 4.268 124.239 119.914 0.096 0.000 2.623 91 V HA 0.236 4.356 4.120 -0.000 0.000 0.304 91 V C -1.550 174.588 176.094 0.074 0.000 1.054 91 V CA -0.802 61.544 62.300 0.075 0.000 0.882 91 V CB 1.989 33.846 31.823 0.057 0.000 1.002 91 V HN 0.858 nan 8.190 nan 0.000 0.424 92 D N 4.917 125.352 120.400 0.057 0.000 2.393 92 D HA 0.268 4.908 4.640 -0.000 0.000 0.232 92 D C 1.052 177.373 176.300 0.035 0.000 1.192 92 D CA 0.052 54.084 54.000 0.053 0.000 0.882 92 D CB 1.685 42.510 40.800 0.041 0.000 1.038 92 D HN 0.337 nan 8.370 nan 0.000 0.499 93 V N 4.939 124.875 119.914 0.036 0.000 2.546 93 V HA -0.262 3.858 4.120 -0.000 0.000 0.254 93 V C 2.374 178.459 176.094 -0.014 0.000 1.076 93 V CA 1.616 63.919 62.300 0.005 0.000 1.087 93 V CB -0.603 31.211 31.823 -0.016 0.000 0.674 93 V HN 0.594 nan 8.190 nan 0.000 0.470 94 R N 0.236 120.730 120.500 -0.009 0.000 2.159 94 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 94 R C 1.605 177.899 176.300 -0.009 0.000 1.131 94 R CA 1.498 57.591 56.100 -0.012 0.000 0.982 94 R CB -0.262 30.038 30.300 -0.001 0.000 0.868 94 R HN 0.574 nan 8.270 nan 0.000 0.453 95 D N -0.575 119.824 120.400 -0.002 0.000 2.350 95 D HA 0.001 4.641 4.640 -0.000 0.000 0.213 95 D C 1.506 177.802 176.300 -0.008 0.000 1.031 95 D CA 0.447 54.445 54.000 -0.002 0.000 0.861 95 D CB 0.561 41.364 40.800 0.005 0.000 0.926 95 D HN 0.047 nan 8.370 nan 0.000 0.520 96 V N 0.350 120.257 119.914 -0.012 0.000 2.436 96 V HA -0.012 4.108 4.120 -0.000 0.000 0.240 96 V C 1.201 177.280 176.094 -0.025 0.000 1.040 96 V CA 0.373 62.662 62.300 -0.018 0.000 1.052 96 V CB 0.139 31.951 31.823 -0.018 0.000 0.707 96 V HN -0.080 nan 8.190 nan 0.000 0.469 97 V N 1.891 121.786 119.914 -0.031 0.000 2.655 97 V HA 0.045 4.164 4.120 -0.000 0.000 0.300 97 V C 0.397 176.470 176.094 -0.035 0.000 1.044 97 V CA -0.028 62.249 62.300 -0.039 0.000 1.095 97 V CB 0.162 31.952 31.823 -0.054 0.000 0.952 97 V HN 0.502 nan 8.190 nan 0.000 0.485 98 E N 2.907 123.085 120.200 -0.036 0.000 2.345 98 E HA 0.338 4.688 4.350 -0.000 0.000 0.259 98 E C 0.411 176.989 176.600 -0.038 0.000 1.117 98 E CA -0.301 56.080 56.400 -0.032 0.000 0.913 98 E CB 0.469 30.151 29.700 -0.029 0.000 1.057 98 E HN 0.760 nan 8.360 nan 0.000 0.432 99 E N -0.784 119.396 120.200 -0.033 0.000 3.673 99 E HA -0.330 4.020 4.350 -0.000 0.000 0.309 99 E C 0.801 177.376 176.600 -0.042 0.000 0.819 99 E CA 0.520 56.898 56.400 -0.037 0.000 1.111 99 E CB -1.468 28.206 29.700 -0.044 0.000 1.561 99 E HN 0.586 nan 8.360 nan 0.000 0.450 100 A N 0.387 123.184 122.820 -0.039 0.000 2.067 100 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 100 A C 1.550 179.118 177.584 -0.026 0.000 1.158 100 A CA 1.978 53.991 52.037 -0.039 0.000 0.661 100 A CB -0.183 18.797 19.000 -0.033 0.000 0.801 100 A HN 0.351 nan 8.150 nan 0.000 0.452 101 D N 0.826 121.213 120.400 -0.021 0.000 2.091 101 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 101 D C 0.876 177.169 176.300 -0.012 0.000 0.980 101 D CA 1.357 55.349 54.000 -0.013 0.000 0.831 101 D CB -0.196 40.598 40.800 -0.011 0.000 0.987 101 D HN 0.672 nan 8.370 nan 0.000 0.460 102 D N 0.364 120.753 120.400 -0.018 0.000 2.690 102 D HA 0.268 4.908 4.640 -0.000 0.000 0.236 102 D C -0.239 176.046 176.300 -0.025 0.000 1.218 102 D CA -0.171 53.819 54.000 -0.017 0.000 0.829 102 D CB 0.133 40.922 40.800 -0.018 0.000 1.009 102 D HN 0.105 nan 8.370 nan 0.000 0.482 103 A N 0.135 122.939 122.820 -0.027 0.000 2.435 103 A HA 0.308 4.628 4.320 -0.000 0.000 0.304 103 A C 0.443 178.023 177.584 -0.006 0.000 1.064 103 A CA -0.736 51.276 52.037 -0.043 0.000 0.727 103 A CB 1.690 20.638 19.000 -0.087 0.000 1.284 103 A HN -0.076 nan 8.150 nan 0.000 0.415 104 D N -0.238 120.178 120.400 0.026 0.000 2.224 104 D HA 0.062 4.702 4.640 -0.000 0.000 0.205 104 D C -0.115 176.328 176.300 0.239 0.000 0.965 104 D CA 2.291 56.369 54.000 0.129 0.000 0.852 104 D CB 0.024 40.938 40.800 0.190 0.000 0.947 104 D HN 0.658 nan 8.370 nan 0.000 0.494 105 Y N -3.003 117.277 120.300 -0.033 0.000 2.677 105 Y HA 0.457 5.007 4.550 -0.000 0.000 0.334 105 Y C -1.603 174.260 175.900 -0.061 0.000 1.196 105 Y CA -1.368 56.705 58.100 -0.045 0.000 1.059 105 Y CB 0.959 39.392 38.460 -0.045 0.000 1.315 105 Y HN -0.386 nan 8.280 nan 0.000 0.455 106 V N 2.516 122.441 119.914 0.019 0.000 2.398 106 V HA 0.482 4.602 4.120 -0.000 0.000 0.286 106 V C -0.521 175.503 176.094 -0.116 0.000 1.026 106 V CA -0.749 61.485 62.300 -0.109 0.000 0.868 106 V CB 1.260 33.034 31.823 -0.081 0.000 0.982 106 V HN 0.721 nan 8.190 nan 0.000 0.443 107 K N 3.731 124.016 120.400 -0.191 0.000 2.345 107 K HA 0.698 5.018 4.320 -0.000 0.000 0.255 107 K C -1.464 175.023 176.600 -0.189 0.000 0.934 107 K CA -0.571 55.611 56.287 -0.176 0.000 0.801 107 K CB 2.185 34.627 32.500 -0.096 0.000 1.137 107 K HN 0.465 nan 8.250 nan 0.000 0.424 108 V N 6.107 125.864 119.914 -0.263 0.000 2.383 108 V HA 0.314 4.434 4.120 -0.000 0.000 0.275 108 V C 0.050 176.150 176.094 0.009 0.000 1.036 108 V CA -0.652 61.579 62.300 -0.114 0.000 0.889 108 V CB 0.964 32.750 31.823 -0.062 0.000 0.985 108 V HN 0.695 nan 8.190 nan 0.000 0.459 109 L N 3.545 124.779 121.223 0.018 0.000 2.358 109 L HA 0.637 4.977 4.340 -0.000 0.000 0.268 109 L C 1.189 178.092 176.870 0.056 0.000 1.032 109 L CA -0.502 54.361 54.840 0.037 0.000 0.805 109 L CB 1.336 43.401 42.059 0.010 0.000 1.253 109 L HN 0.713 nan 8.230 nan 0.000 0.452 110 G N 0.786 109.619 108.800 0.056 0.000 4.084 110 G HA2 0.468 4.428 3.960 -0.000 0.000 0.293 110 G HA3 0.468 4.428 3.960 -0.000 0.000 0.293 110 G C 0.072 174.992 174.900 0.034 0.000 1.303 110 G CA -0.088 45.044 45.100 0.052 0.000 1.289 110 G HN 0.614 nan 8.290 nan 0.000 0.609 111 A N 0.229 123.065 122.820 0.025 0.000 2.328 111 A HA 0.861 5.181 4.320 -0.000 0.000 0.284 111 A C 1.032 178.625 177.584 0.016 0.000 1.160 111 A CA 0.502 52.549 52.037 0.017 0.000 0.818 111 A CB 0.376 19.381 19.000 0.009 0.000 1.087 111 A HN 1.909 nan 8.150 nan 0.000 0.504 112 G N 1.546 110.354 108.800 0.014 0.000 2.512 112 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.210 112 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.210 112 G C -0.541 174.369 174.900 0.017 0.000 1.295 112 G CA -0.061 45.047 45.100 0.013 0.000 0.934 112 G HN 1.026 nan 8.290 nan 0.000 0.554 113 Q N -1.524 118.286 119.800 0.017 0.000 2.359 113 Q HA 0.689 5.029 4.340 -0.000 0.000 0.275 113 Q C -0.715 175.303 176.000 0.030 0.000 1.082 113 Q CA -0.974 54.840 55.803 0.018 0.000 0.849 113 Q CB 2.848 31.591 28.738 0.009 0.000 1.377 113 Q HN 0.662 nan 8.270 nan 0.000 0.452 114 V N 1.945 121.878 119.914 0.032 0.000 2.357 114 V HA 0.302 4.422 4.120 -0.000 0.000 0.281 114 V C 0.021 176.136 176.094 0.036 0.000 1.015 114 V CA -0.523 61.811 62.300 0.057 0.000 0.827 114 V CB 0.951 32.809 31.823 0.059 0.000 1.018 114 V HN 0.691 nan 8.190 nan 0.000 0.432 115 R N 2.221 122.730 120.500 0.015 0.000 2.356 115 R HA 0.326 4.665 4.340 -0.000 0.000 0.234 115 R C 0.160 176.260 176.300 -0.333 0.000 0.929 115 R CA 0.111 56.122 56.100 -0.149 0.000 1.084 115 R CB 0.097 30.267 30.300 -0.216 0.000 1.105 115 R HN 0.696 nan 8.270 nan 0.000 0.515 116 H N 0.252 119.348 119.070 0.043 0.000 2.941 116 H HA 0.173 4.729 4.556 -0.000 0.000 0.344 116 H C -0.639 174.747 175.328 0.097 0.000 1.235 116 H CA -0.986 55.120 56.048 0.095 0.000 1.149 116 H CB 1.559 31.395 29.762 0.123 0.000 1.885 116 H HN 0.128 nan 8.280 nan 0.000 0.558 117 E N 2.106 122.470 120.200 0.273 0.000 2.044 117 E HA 0.420 4.770 4.350 -0.000 0.000 0.282 117 E C -0.665 176.057 176.600 0.203 0.000 1.031 117 E CA -0.363 56.139 56.400 0.170 0.000 0.824 117 E CB 0.924 30.689 29.700 0.109 0.000 1.076 117 E HN 0.230 nan 8.360 nan 0.000 0.395 118 L N 2.620 123.932 121.223 0.149 0.000 2.334 118 L HA 0.410 4.750 4.340 -0.000 0.000 0.276 118 L C -0.158 176.762 176.870 0.084 0.000 1.014 118 L CA -0.907 54.014 54.840 0.136 0.000 0.815 118 L CB 2.123 44.248 42.059 0.109 0.000 1.268 118 L HN 0.490 nan 8.230 nan 0.000 0.428 119 T N 4.199 118.805 114.554 0.088 0.000 2.947 119 T HA 0.497 4.847 4.350 -0.000 0.000 0.337 119 T C -0.138 174.610 174.700 0.080 0.000 1.139 119 T CA -0.358 61.776 62.100 0.056 0.000 0.992 119 T CB 0.151 69.049 68.868 0.050 0.000 1.043 119 T HN 0.253 nan 8.240 nan 0.000 0.498 120 L N 4.194 125.469 121.223 0.086 0.000 2.289 120 L HA 0.615 4.954 4.340 -0.000 0.000 0.285 120 L C -0.139 176.903 176.870 0.287 0.000 1.049 120 L CA -0.869 54.084 54.840 0.189 0.000 0.804 120 L CB 1.217 43.454 42.059 0.297 0.000 1.195 120 L HN 0.467 nan 8.230 nan 0.000 0.428 121 I N 2.981 123.709 120.570 0.264 0.000 2.382 121 I HA 0.724 4.894 4.170 -0.000 0.000 0.286 121 I C -0.090 176.134 176.117 0.179 0.000 1.002 121 I CA -0.205 61.247 61.300 0.254 0.000 1.135 121 I CB 1.737 39.816 38.000 0.133 0.000 1.288 121 I HN 0.731 nan 8.210 nan 0.000 0.448 122 A N 4.294 127.198 122.820 0.141 0.000 2.602 122 A HA 0.453 4.773 4.320 -0.000 0.000 0.290 122 A C -0.306 177.201 177.584 -0.129 0.000 1.114 122 A CA -0.591 51.352 52.037 -0.157 0.000 0.683 122 A CB 1.295 19.962 19.000 -0.555 0.000 1.281 122 A HN 0.624 nan 8.150 nan 0.000 0.416 123 D N 0.097 120.433 120.400 -0.107 0.000 2.347 123 D HA 0.142 4.782 4.640 -0.000 0.000 0.215 123 D C -0.409 175.872 176.300 -0.032 0.000 0.976 123 D CA 1.670 55.662 54.000 -0.013 0.000 0.884 123 D CB 0.364 41.215 40.800 0.085 0.000 0.915 123 D HN 0.534 nan 8.370 nan 0.000 0.526 124 D N -1.654 118.630 120.400 -0.193 0.000 2.720 124 D HA 0.272 4.912 4.640 -0.000 0.000 0.239 124 D C -1.827 174.219 176.300 -0.423 0.000 1.218 124 D CA -0.553 53.379 54.000 -0.114 0.000 0.748 124 D CB 0.780 41.624 40.800 0.074 0.000 1.387 124 D HN -0.278 nan 8.370 nan 0.000 0.438 125 F N 0.524 120.511 119.950 0.063 0.000 2.599 125 F HA 0.500 5.027 4.527 -0.000 0.000 0.311 125 F C 0.566 176.391 175.800 0.042 0.000 1.076 125 F CA -0.791 57.237 58.000 0.047 0.000 0.937 125 F CB 2.167 41.187 39.000 0.034 0.000 1.282 125 F HN 0.225 nan 8.300 nan 0.000 0.460 126 S N 0.109 115.937 115.700 0.215 0.000 2.632 126 S HA 0.229 4.698 4.470 -0.000 0.000 0.271 126 S C 0.969 175.644 174.600 0.125 0.000 1.260 126 S CA -0.466 57.813 58.200 0.132 0.000 1.010 126 S CB 1.570 64.823 63.200 0.089 0.000 0.965 126 S HN 0.880 nan 8.310 nan 0.000 0.534 127 E N 2.144 122.394 120.200 0.083 0.000 2.065 127 E HA -0.193 4.157 4.350 -0.000 0.000 0.201 127 E C 1.984 178.615 176.600 0.051 0.000 1.016 127 E CA 1.632 58.067 56.400 0.059 0.000 0.818 127 E CB -1.063 28.662 29.700 0.042 0.000 0.749 127 E HN 0.932 nan 8.360 nan 0.000 0.453 128 G N 0.195 109.025 108.800 0.050 0.000 2.448 128 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 128 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 128 G C 1.582 176.513 174.900 0.052 0.000 1.127 128 G CA 0.896 46.022 45.100 0.042 0.000 0.766 128 G HN 0.435 nan 8.290 nan 0.000 0.552 129 A N 0.612 123.482 122.820 0.083 0.000 1.898 129 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 129 A C 2.429 180.051 177.584 0.064 0.000 1.181 129 A CA 1.386 53.492 52.037 0.114 0.000 0.620 129 A CB -0.320 18.812 19.000 0.220 0.000 0.819 129 A HN 0.327 nan 8.150 nan 0.000 0.442 130 R N -0.388 120.129 120.500 0.029 0.000 2.062 130 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 130 R C 2.180 178.460 176.300 -0.033 0.000 1.136 130 R CA 1.539 57.603 56.100 -0.059 0.000 0.948 130 R CB -0.390 29.872 30.300 -0.064 0.000 0.845 130 R HN 0.663 nan 8.270 nan 0.000 0.430 131 E N 0.617 120.813 120.200 -0.006 0.000 2.086 131 E HA -0.246 4.104 4.350 -0.000 0.000 0.200 131 E C 1.995 178.595 176.600 0.000 0.000 1.012 131 E CA 1.522 57.920 56.400 -0.002 0.000 0.812 131 E CB -0.010 29.694 29.700 0.007 0.000 0.743 131 E HN 0.300 nan 8.360 nan 0.000 0.453 132 K N 0.280 120.686 120.400 0.010 0.000 2.057 132 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 132 K C 2.243 178.850 176.600 0.013 0.000 1.050 132 K CA 1.018 57.314 56.287 0.015 0.000 0.935 132 K CB -0.033 32.483 32.500 0.026 0.000 0.715 132 K HN -0.027 nan 8.250 nan 0.000 0.439 133 V N 1.939 121.857 119.914 0.007 0.000 2.295 133 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 133 V C 1.936 178.024 176.094 -0.011 0.000 1.049 133 V CA 1.798 64.098 62.300 0.001 0.000 1.024 133 V CB -0.414 31.394 31.823 -0.025 0.000 0.648 133 V HN 0.328 nan 8.190 nan 0.000 0.447 134 E N 0.363 120.545 120.200 -0.030 0.000 2.150 134 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 134 E C 2.310 178.904 176.600 -0.010 0.000 0.985 134 E CA 1.018 57.402 56.400 -0.027 0.000 0.814 134 E CB -0.456 29.221 29.700 -0.038 0.000 0.752 134 E HN 0.643 nan 8.360 nan 0.000 0.466 135 G N 1.066 109.863 108.800 -0.005 0.000 2.479 135 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 135 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 135 G C 1.175 176.077 174.900 0.004 0.000 1.115 135 G CA 0.709 45.809 45.100 -0.001 0.000 0.757 135 G HN 0.290 nan 8.290 nan 0.000 0.560 136 A N -0.176 122.651 122.820 0.011 0.000 2.708 136 A HA 0.568 4.888 4.320 -0.000 0.000 0.293 136 A C 1.451 179.050 177.584 0.025 0.000 1.303 136 A CA 0.675 52.722 52.037 0.018 0.000 0.949 136 A CB -0.592 18.424 19.000 0.027 0.000 1.121 136 A HN 1.488 nan 8.150 nan 0.000 0.542 137 G N -0.747 108.061 108.800 0.014 0.000 2.314 137 G HA2 0.072 4.032 3.960 -0.000 0.000 0.292 137 G HA3 0.072 4.032 3.960 -0.000 0.000 0.292 137 G C 0.504 175.417 174.900 0.020 0.000 1.059 137 G CA 0.453 45.561 45.100 0.014 0.000 0.982 137 G HN 1.450 nan 8.290 nan 0.000 0.505 138 G N -1.119 107.689 108.800 0.013 0.000 2.788 138 G HA2 0.970 4.930 3.960 -0.000 0.000 0.293 138 G HA3 0.970 4.930 3.960 -0.000 0.000 0.293 138 G C -0.124 174.764 174.900 -0.019 0.000 1.305 138 G CA 0.325 45.433 45.100 0.013 0.000 1.005 138 G HN 1.596 nan 8.290 nan 0.000 0.496 139 S N -1.795 113.888 115.700 -0.029 0.000 2.570 139 S HA 0.731 5.201 4.470 -0.000 0.000 0.286 139 S C -1.312 173.213 174.600 -0.124 0.000 1.099 139 S CA -0.783 57.377 58.200 -0.067 0.000 0.913 139 S CB 2.119 65.295 63.200 -0.040 0.000 1.085 139 S HN 0.679 nan 8.310 nan 0.000 0.480 140 V N 1.756 121.537 119.914 -0.221 0.000 2.444 140 V HA 0.460 4.580 4.120 -0.000 0.000 0.294 140 V C -0.746 175.183 176.094 -0.275 0.000 1.022 140 V CA -0.428 61.601 62.300 -0.452 0.000 0.850 140 V CB 1.462 32.758 31.823 -0.877 0.000 0.992 140 V HN 0.999 nan 8.190 nan 0.000 0.426 141 E N 4.435 124.583 120.200 -0.088 0.000 2.129 141 E HA 0.376 4.726 4.350 -0.000 0.000 0.268 141 E C -1.066 175.671 176.600 0.229 0.000 0.900 141 E CA -0.865 55.570 56.400 0.059 0.000 0.755 141 E CB 2.191 31.930 29.700 0.065 0.000 1.117 141 E HN 0.371 nan 8.360 nan 0.000 0.410 142 L N 3.265 124.604 121.223 0.194 0.000 2.360 142 L HA 0.149 4.489 4.340 -0.000 0.000 0.276 142 L C 0.170 177.118 176.870 0.130 0.000 1.121 142 L CA 0.456 55.433 54.840 0.227 0.000 0.845 142 L CB 0.912 43.068 42.059 0.161 0.000 1.143 142 L HN 0.483 nan 8.230 nan 0.000 0.452 143 T N 3.202 117.823 114.554 0.110 0.000 2.748 143 T HA 0.023 4.373 4.350 -0.000 0.000 0.304 143 T C 0.947 175.672 174.700 0.043 0.000 1.041 143 T CA -0.431 61.708 62.100 0.065 0.000 1.033 143 T CB 0.367 69.264 68.868 0.048 0.000 0.995 143 T HN 0.561 nan 8.240 nan 0.000 0.536 144 D N 0.122 120.540 120.400 0.030 0.000 2.117 144 D HA -0.071 4.569 4.640 -0.000 0.000 0.197 144 D C 2.072 178.377 176.300 0.009 0.000 0.987 144 D CA 0.812 54.823 54.000 0.018 0.000 0.829 144 D CB -0.091 40.718 40.800 0.015 0.000 0.961 144 D HN 0.341 nan 8.370 nan 0.000 0.460 145 L N 0.630 121.858 121.223 0.008 0.000 2.093 145 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 145 L C 2.244 179.100 176.870 -0.024 0.000 1.085 145 L CA 1.437 56.273 54.840 -0.007 0.000 0.755 145 L CB -0.411 41.650 42.059 0.003 0.000 0.904 145 L HN 0.023 nan 8.230 nan 0.000 0.435 146 G N -0.720 108.077 108.800 -0.004 0.000 2.498 146 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 146 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 146 G C 0.679 175.575 174.900 -0.006 0.000 1.119 146 G CA 0.070 45.167 45.100 -0.005 0.000 0.766 146 G HN 0.485 nan 8.290 nan 0.000 0.552 147 E N 0.509 120.709 120.200 -0.001 0.000 2.222 147 E HA 0.169 4.519 4.350 -0.000 0.000 0.312 147 E C 0.585 177.173 176.600 -0.021 0.000 1.263 147 E CA -0.044 56.355 56.400 -0.002 0.000 1.356 147 E CB 0.157 29.860 29.700 0.005 0.000 1.180 147 E HN 0.565 nan 8.360 nan 0.000 0.494 148 E N 0.716 120.894 120.200 -0.037 0.000 2.475 148 E HA 0.075 4.424 4.350 -0.000 0.000 0.205 148 E C 0.176 176.752 176.600 -0.041 0.000 0.822 148 E CA -0.265 56.103 56.400 -0.053 0.000 1.240 148 E CB 0.481 30.120 29.700 -0.101 0.000 1.222 148 E HN 0.120 nan 8.360 nan 0.000 0.581 149 R N 2.546 123.024 120.500 -0.036 0.000 2.723 149 R HA -0.018 4.322 4.340 -0.000 0.000 0.358 149 R C 0.019 176.314 176.300 -0.008 0.000 0.966 149 R CA 0.878 56.966 56.100 -0.019 0.000 1.022 149 R CB -0.158 30.141 30.300 -0.001 0.000 0.945 149 R HN 0.202 nan 8.270 nan 0.000 0.420 150 Q N 0.000 119.794 119.800 -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 55.800 55.803 -0.006 0.000 1.022 150 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481