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 2qa4_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 0.000 174.697 174.700 -0.004 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 2 S N 2.245 117.944 115.700 -0.002 0.000 2.617 2 S HA 0.415 4.885 4.470 -0.000 0.000 0.259 2 S C 1.499 176.096 174.600 -0.005 0.000 1.301 2 S CA -0.708 57.492 58.200 -0.001 0.000 0.984 2 S CB 1.449 64.651 63.200 0.003 0.000 0.954 2 S HN 0.726 nan 8.310 nan 0.000 0.572 3 K N 0.707 121.105 120.400 -0.003 0.000 2.025 3 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 3 K C 2.108 178.702 176.600 -0.011 0.000 1.049 3 K CA 1.095 57.377 56.287 -0.008 0.000 0.933 3 K CB -0.343 32.156 32.500 -0.001 0.000 0.714 3 K HN 0.600 nan 8.250 nan 0.000 0.438 4 K N 0.633 121.037 120.400 0.006 0.000 2.074 4 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 4 K C 2.125 178.728 176.600 0.005 0.000 1.048 4 K CA 1.576 57.876 56.287 0.022 0.000 0.926 4 K CB -0.090 32.434 32.500 0.039 0.000 0.713 4 K HN -0.055 nan 8.250 nan 0.000 0.444 5 K N 1.303 121.703 120.400 -0.001 0.000 2.103 5 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 5 K C 1.660 178.244 176.600 -0.027 0.000 1.048 5 K CA 1.460 57.743 56.287 -0.006 0.000 0.930 5 K CB -0.010 32.488 32.500 -0.003 0.000 0.716 5 K HN 0.068 nan 8.250 nan 0.000 0.444 6 R N -0.020 120.455 120.500 -0.041 0.000 2.307 6 R HA 0.020 4.360 4.340 -0.000 0.000 0.199 6 R C 1.601 177.833 176.300 -0.113 0.000 1.000 6 R CA 0.381 56.446 56.100 -0.059 0.000 1.023 6 R CB 0.085 30.357 30.300 -0.046 0.000 0.908 6 R HN 0.255 nan 8.270 nan 0.000 0.473 7 Q N 0.508 120.205 119.800 -0.172 0.000 2.364 7 Q HA -0.021 4.319 4.340 -0.000 0.000 0.207 7 Q C 0.396 176.122 176.000 -0.456 0.000 0.970 7 Q CA 0.703 56.258 55.803 -0.414 0.000 0.888 7 Q CB 0.033 28.389 28.738 -0.637 0.000 0.951 7 Q HN 0.096 nan 8.270 nan 0.000 0.469 8 R N 0.375 120.765 120.500 -0.182 0.000 2.449 8 R HA 0.186 4.526 4.340 -0.000 0.000 0.296 8 R C 0.988 177.252 176.300 -0.060 0.000 1.047 8 R CA 0.925 56.988 56.100 -0.062 0.000 1.018 8 R CB 0.167 30.467 30.300 -0.001 0.000 0.962 8 R HN 0.453 nan 8.270 nan 0.000 0.428 9 G N 1.230 110.014 108.800 -0.028 0.000 2.194 9 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.236 9 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.236 9 G C 0.814 175.696 174.900 -0.030 0.000 0.987 9 G CA 0.546 45.633 45.100 -0.021 0.000 0.635 9 G HN 0.612 nan 8.290 nan 0.000 0.520 10 S N 0.012 115.672 115.700 -0.067 0.000 2.470 10 S HA 0.225 4.695 4.470 -0.000 0.000 0.225 10 S C 1.614 176.214 174.600 0.001 0.000 1.006 10 S CA 1.338 59.503 58.200 -0.059 0.000 0.934 10 S CB 0.249 63.373 63.200 -0.127 0.000 0.778 10 S HN 1.762 nan 8.310 nan 0.000 0.517 11 R N 0.155 120.687 120.500 0.053 0.000 1.186 11 R HA -0.307 4.033 4.340 -0.000 0.000 0.013 11 R C 1.618 178.020 176.300 0.169 0.000 0.961 11 R CA 2.607 58.768 56.100 0.102 0.000 1.987 11 R CB -2.779 27.546 30.300 0.043 0.000 0.120 11 R HN 0.602 nan 8.270 nan 0.000 0.732 12 T N -1.903 112.721 114.554 0.116 0.000 2.881 12 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 12 T C 0.869 175.684 174.700 0.192 0.000 1.068 12 T CA 1.709 63.882 62.100 0.121 0.000 1.131 12 T CB -0.529 68.385 68.868 0.075 0.000 0.871 12 T HN 0.667 nan 8.240 nan 0.000 0.479 13 H N 0.871 119.949 119.070 0.012 0.000 2.839 13 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 13 H C 1.287 176.624 175.328 0.014 0.000 1.224 13 H CA 0.516 56.572 56.048 0.012 0.000 1.144 13 H CB -1.661 28.109 29.762 0.013 0.000 1.372 13 H HN 0.899 nan 8.280 nan 0.000 0.408 14 G N -1.097 107.743 108.800 0.067 0.000 2.136 14 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 14 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 14 G C 0.745 175.679 174.900 0.057 0.000 0.989 14 G CA 0.303 45.432 45.100 0.048 0.000 0.682 14 G HN 1.003 nan 8.290 nan 0.000 0.522 15 G N -0.637 108.200 108.800 0.063 0.000 4.547 15 G HA2 0.639 4.599 3.960 -0.000 0.000 0.301 15 G HA3 0.639 4.599 3.960 -0.000 0.000 0.301 15 G C 1.292 176.204 174.900 0.020 0.000 1.240 15 G CA 1.309 46.438 45.100 0.048 0.000 0.970 15 G HN 1.810 nan 8.290 nan 0.000 0.574 16 G N 0.640 109.454 108.800 0.024 0.000 2.583 16 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.292 16 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.292 16 G C 0.686 175.593 174.900 0.012 0.000 1.203 16 G CA 0.282 45.389 45.100 0.012 0.000 0.987 16 G HN 1.377 nan 8.290 nan 0.000 0.554 17 S N 0.697 116.391 115.700 -0.010 0.000 2.565 17 S HA 0.359 4.829 4.470 -0.000 0.000 0.276 17 S C 1.700 176.282 174.600 -0.030 0.000 1.326 17 S CA 0.762 58.957 58.200 -0.009 0.000 1.045 17 S CB 0.516 63.687 63.200 -0.049 0.000 0.918 17 S HN 1.318 nan 8.310 nan 0.000 0.505 18 H N 4.207 123.260 119.070 -0.028 0.000 2.518 18 H HA -0.006 4.550 4.556 -0.000 0.000 0.292 18 H C 0.835 176.129 175.328 -0.055 0.000 1.068 18 H CA 1.383 57.410 56.048 -0.035 0.000 1.275 18 H CB -0.029 29.721 29.762 -0.020 0.000 1.375 18 H HN 0.645 nan 8.280 nan 0.000 0.563 19 K N 0.365 120.411 120.400 -0.590 0.000 2.525 19 K HA 0.002 4.322 4.320 -0.000 0.000 0.192 19 K C 1.360 177.792 176.600 -0.280 0.000 1.029 19 K CA 0.114 56.109 56.287 -0.487 0.000 1.029 19 K CB 0.265 32.527 32.500 -0.396 0.000 0.814 19 K HN 0.437 nan 8.250 nan 0.000 0.503 20 N N 1.207 119.747 118.700 -0.266 0.000 2.245 20 N HA -0.035 4.705 4.740 -0.000 0.000 0.185 20 N C 0.423 175.577 175.510 -0.592 0.000 1.036 20 N CA 0.600 53.410 53.050 -0.401 0.000 0.857 20 N CB 0.126 38.398 38.487 -0.359 0.000 1.015 20 N HN 0.038 nan 8.380 nan 0.000 0.436 21 R N 2.070 122.358 120.500 -0.354 0.000 3.206 21 R HA 0.153 4.493 4.340 -0.000 0.000 0.209 21 R C 0.333 176.585 176.300 -0.079 0.000 1.632 21 R CA 0.274 56.256 56.100 -0.197 0.000 1.234 21 R CB 0.189 30.451 30.300 -0.063 0.000 1.270 21 R HN 0.213 nan 8.270 nan 0.000 0.665 22 R N -0.550 119.914 120.500 -0.061 0.000 3.412 22 R HA 0.418 4.758 4.340 -0.000 0.000 0.216 22 R C 0.977 177.307 176.300 0.049 0.000 1.677 22 R CA -0.633 55.464 56.100 -0.005 0.000 0.931 22 R CB -0.031 30.255 30.300 -0.025 0.000 2.019 22 R HN 0.385 nan 8.270 nan 0.000 0.537 23 G N -0.256 108.570 108.800 0.042 0.000 2.418 23 G HA2 0.168 4.128 3.960 -0.000 0.000 0.276 23 G HA3 0.168 4.128 3.960 -0.000 0.000 0.276 23 G C 0.516 175.460 174.900 0.073 0.000 1.442 23 G CA 0.290 45.420 45.100 0.049 0.000 1.066 23 G HN 0.545 nan 8.290 nan 0.000 0.553 24 A N -0.920 121.931 122.820 0.052 0.000 2.239 24 A HA 0.255 4.575 4.320 -0.000 0.000 0.209 24 A C 2.283 179.898 177.584 0.050 0.000 1.171 24 A CA 1.540 53.606 52.037 0.048 0.000 0.768 24 A CB -0.596 18.425 19.000 0.035 0.000 0.790 24 A HN 0.895 nan 8.150 nan 0.000 0.478 25 G N -1.281 107.554 108.800 0.059 0.000 2.430 25 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 25 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 25 G C 1.404 176.354 174.900 0.084 0.000 1.146 25 G CA 1.044 46.173 45.100 0.049 0.000 0.793 25 G HN 0.714 nan 8.290 nan 0.000 0.537 26 H N 0.503 119.573 119.070 -0.000 0.000 2.524 26 H HA 0.183 4.739 4.556 -0.000 0.000 0.282 26 H C 2.460 177.797 175.328 0.014 0.000 1.016 26 H CA 0.943 56.992 56.048 0.002 0.000 1.270 26 H CB 0.104 29.865 29.762 -0.002 0.000 1.394 26 H HN 0.301 nan 8.280 nan 0.000 0.568 27 R N -1.331 119.126 120.500 -0.072 0.000 2.195 27 R HA 0.231 4.571 4.340 -0.000 0.000 0.197 27 R C 0.459 176.754 176.300 -0.008 0.000 0.990 27 R CA 0.585 56.625 56.100 -0.099 0.000 1.048 27 R CB 0.747 31.021 30.300 -0.044 0.000 0.997 27 R HN 0.326 nan 8.270 nan 0.000 0.502 28 G N 0.991 109.813 108.800 0.036 0.000 2.600 28 G HA2 0.064 4.024 3.960 -0.000 0.000 0.251 28 G HA3 0.064 4.024 3.960 -0.000 0.000 0.251 28 G C 0.178 175.164 174.900 0.143 0.000 1.142 28 G CA -0.152 45.010 45.100 0.103 0.000 0.994 28 G HN 0.660 nan 8.290 nan 0.000 0.511 29 G N -1.022 107.828 108.800 0.083 0.000 2.692 29 G HA2 0.269 4.229 3.960 -0.000 0.000 0.686 29 G HA3 0.269 4.229 3.960 -0.000 0.000 0.686 29 G C -0.310 174.620 174.900 0.050 0.000 1.243 29 G CA 0.061 45.205 45.100 0.073 0.000 0.782 29 G HN 1.203 nan 8.290 nan 0.000 0.625 30 R N 1.166 121.689 120.500 0.038 0.000 2.347 30 R HA 0.581 4.921 4.340 -0.000 0.000 0.304 30 R C 1.559 177.876 176.300 0.028 0.000 1.072 30 R CA 2.050 58.167 56.100 0.029 0.000 0.980 30 R CB 0.485 30.799 30.300 0.024 0.000 0.986 30 R HN 2.509 nan 8.270 nan 0.000 0.448 31 G N 3.437 112.253 108.800 0.027 0.000 2.536 31 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.280 31 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.280 31 G C -0.020 174.904 174.900 0.040 0.000 1.152 31 G CA 0.315 45.432 45.100 0.029 0.000 0.970 31 G HN 0.618 nan 8.290 nan 0.000 0.549 32 D N 2.215 122.641 120.400 0.044 0.000 2.340 32 D HA 0.481 5.121 4.640 -0.000 0.000 0.220 32 D C 1.506 177.804 176.300 -0.004 0.000 1.039 32 D CA 0.912 54.949 54.000 0.062 0.000 0.866 32 D CB -0.350 40.499 40.800 0.082 0.000 0.913 32 D HN 0.988 nan 8.370 nan 0.000 0.523 33 A N 0.492 123.314 122.820 0.003 0.000 2.609 33 A HA 0.327 4.647 4.320 -0.000 0.000 0.232 33 A C 1.654 179.202 177.584 -0.060 0.000 1.041 33 A CA 0.947 52.981 52.037 -0.004 0.000 0.753 33 A CB -0.284 18.741 19.000 0.042 0.000 0.966 33 A HN 0.512 nan 8.150 nan 0.000 0.510 34 G N 1.870 110.620 108.800 -0.083 0.000 2.198 34 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 34 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 34 G C 0.658 175.278 174.900 -0.467 0.000 1.025 34 G CA 1.073 46.011 45.100 -0.271 0.000 0.769 34 G HN 1.671 nan 8.290 nan 0.000 0.507 35 R N 0.185 120.459 120.500 -0.377 0.000 2.285 35 R HA 0.079 4.419 4.340 -0.000 0.000 0.213 35 R C 1.619 177.669 176.300 -0.417 0.000 1.068 35 R CA 1.992 57.702 56.100 -0.650 0.000 1.004 35 R CB -0.193 29.746 30.300 -0.601 0.000 0.873 35 R HN 0.490 nan 8.270 nan 0.000 0.467 36 D N -1.030 119.241 120.400 -0.215 0.000 2.479 36 D HA 0.072 4.712 4.640 -0.000 0.000 0.216 36 D C 0.714 176.988 176.300 -0.044 0.000 1.110 36 D CA -0.184 53.760 54.000 -0.092 0.000 0.841 36 D CB 0.232 40.984 40.800 -0.081 0.000 1.040 36 D HN -0.003 nan 8.370 nan 0.000 0.505 37 K N 1.045 121.408 120.400 -0.061 0.000 2.878 37 K HA 0.068 4.388 4.320 -0.000 0.000 0.204 37 K C 2.182 178.893 176.600 0.184 0.000 1.093 37 K CA 0.501 56.823 56.287 0.057 0.000 1.250 37 K CB -0.792 31.810 32.500 0.170 0.000 1.692 37 K HN 0.228 nan 8.250 nan 0.000 0.470 38 H N 0.888 120.039 119.070 0.134 0.000 2.395 38 H HA 0.105 4.661 4.556 -0.000 0.000 0.299 38 H C 0.384 175.791 175.328 0.130 0.000 1.070 38 H CA 0.891 57.029 56.048 0.151 0.000 1.356 38 H CB -0.118 29.695 29.762 0.086 0.000 1.401 38 H HN 0.336 nan 8.280 nan 0.000 0.524 39 E N 1.246 121.286 120.200 -0.267 0.000 2.423 39 E HA 0.083 4.433 4.350 -0.000 0.000 0.198 39 E C 0.709 177.229 176.600 -0.134 0.000 1.038 39 E CA -0.384 55.935 56.400 -0.133 0.000 1.011 39 E CB -0.181 29.433 29.700 -0.143 0.000 1.118 39 E HN 0.505 nan 8.360 nan 0.000 0.451 40 F N -0.004 119.840 119.950 -0.177 0.000 2.373 40 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 40 F C 0.967 176.747 175.800 -0.034 0.000 1.080 40 F CA 0.436 58.327 58.000 -0.180 0.000 1.417 40 F CB -0.617 38.248 39.000 -0.226 0.000 1.070 40 F HN 0.011 nan 8.300 nan 0.000 0.546 41 H N 2.528 121.219 119.070 -0.630 0.000 3.001 41 H HA 0.017 4.573 4.556 -0.000 0.000 0.334 41 H C 0.642 175.924 175.328 -0.077 0.000 1.034 41 H CA 0.810 56.597 56.048 -0.435 0.000 1.420 41 H CB -0.037 29.444 29.762 -0.468 0.000 1.405 41 H HN 0.456 nan 8.280 nan 0.000 0.593 42 N N 0.500 119.233 118.700 0.055 0.000 2.863 42 N HA -0.223 4.517 4.740 -0.000 0.000 0.245 42 N C -0.819 174.644 175.510 -0.080 0.000 1.001 42 N CA 0.463 53.504 53.050 -0.014 0.000 0.901 42 N CB -1.071 37.376 38.487 -0.067 0.000 1.124 42 N HN 0.624 nan 8.380 nan 0.000 0.582 43 H N 0.822 119.899 119.070 0.011 0.000 2.467 43 H HA 0.301 4.857 4.556 -0.000 0.000 0.326 43 H C -0.056 175.291 175.328 0.032 0.000 1.094 43 H CA -0.465 55.593 56.048 0.017 0.000 1.253 43 H CB 0.868 30.641 29.762 0.018 0.000 1.439 43 H HN 0.094 nan 8.280 nan 0.000 0.479 44 E N 4.464 124.731 120.200 0.112 0.000 2.415 44 E HA 0.039 4.389 4.350 -0.000 0.000 0.262 44 E C -1.856 174.794 176.600 0.083 0.000 1.038 44 E CA -1.604 54.841 56.400 0.075 0.000 0.921 44 E CB 0.318 30.043 29.700 0.043 0.000 0.950 44 E HN 0.499 nan 8.360 nan 0.000 0.438 45 P HA -0.064 nan 4.420 nan 0.000 0.264 45 P C -0.328 176.989 177.300 0.029 0.000 1.183 45 P CA 0.435 63.559 63.100 0.039 0.000 0.763 45 P CB 0.456 32.172 31.700 0.027 0.000 0.807 46 L N 2.051 123.285 121.223 0.017 0.000 2.467 46 L HA 0.467 4.807 4.340 -0.000 0.000 0.270 46 L C 1.350 178.225 176.870 0.007 0.000 1.205 46 L CA 0.939 55.784 54.840 0.009 0.000 0.828 46 L CB -0.255 41.801 42.059 -0.005 0.000 1.101 46 L HN 0.852 nan 8.230 nan 0.000 0.479 47 G N 1.745 110.551 108.800 0.009 0.000 2.354 47 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.582 47 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.582 47 G C -1.558 173.350 174.900 0.014 0.000 1.316 47 G CA -0.960 44.146 45.100 0.009 0.000 0.995 47 G HN 0.483 nan 8.290 nan 0.000 0.573 48 K N -0.546 119.864 120.400 0.016 0.000 2.118 48 K HA 0.745 5.065 4.320 -0.000 0.000 0.254 48 K C -0.369 176.247 176.600 0.028 0.000 0.961 48 K CA -0.583 55.717 56.287 0.023 0.000 0.876 48 K CB 1.939 34.454 32.500 0.024 0.000 1.077 48 K HN 0.589 nan 8.250 nan 0.000 0.440 49 S N 1.100 116.821 115.700 0.035 0.000 2.775 49 S HA 0.561 5.031 4.470 -0.000 0.000 0.277 49 S C -0.020 174.618 174.600 0.064 0.000 1.156 49 S CA 0.316 58.542 58.200 0.042 0.000 1.081 49 S CB 0.277 63.495 63.200 0.030 0.000 1.054 49 S HN 0.962 nan 8.310 nan 0.000 0.482 50 G N 4.181 113.038 108.800 0.096 0.000 2.539 50 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.256 50 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.256 50 G C -0.459 174.605 174.900 0.273 0.000 1.233 50 G CA 0.455 45.663 45.100 0.180 0.000 0.936 50 G HN 1.909 nan 8.290 nan 0.000 0.571 51 F N -1.644 118.308 119.950 0.002 0.000 2.745 51 F HA 0.870 5.397 4.527 -0.000 0.000 0.316 51 F C -0.917 174.885 175.800 0.002 0.000 1.155 51 F CA -1.312 56.689 58.000 0.002 0.000 0.937 51 F CB 1.399 40.400 39.000 0.002 0.000 1.361 51 F HN 0.612 nan 8.300 nan 0.000 0.472 52 K N 1.733 122.026 120.400 -0.178 0.000 2.468 52 K HA 0.483 4.803 4.320 -0.000 0.000 0.252 52 K C -1.307 175.201 176.600 -0.153 0.000 0.932 52 K CA -1.000 55.108 56.287 -0.298 0.000 0.794 52 K CB 2.847 35.276 32.500 -0.119 0.000 1.241 52 K HN 0.604 nan 8.250 nan 0.000 0.428 53 R N 2.401 122.781 120.500 -0.200 0.000 2.441 53 R HA 0.215 4.555 4.340 -0.000 0.000 0.284 53 R C -2.133 174.163 176.300 -0.007 0.000 1.070 53 R CA -1.718 54.370 56.100 -0.021 0.000 1.047 53 R CB 0.114 30.402 30.300 -0.021 0.000 1.016 53 R HN 0.413 nan 8.270 nan 0.000 0.477 54 P HA -0.167 nan 4.420 nan 0.000 0.264 54 P C -0.065 177.236 177.300 0.002 0.000 1.173 54 P CA 0.450 63.561 63.100 0.018 0.000 0.761 54 P CB 0.625 32.341 31.700 0.028 0.000 0.794 55 Q N 2.536 122.335 119.800 -0.002 0.000 2.029 55 Q HA -0.245 4.095 4.340 -0.000 0.000 0.209 55 Q C 2.030 178.027 176.000 -0.005 0.000 0.999 55 Q CA 2.415 58.213 55.803 -0.008 0.000 0.857 55 Q CB -0.362 28.371 28.738 -0.007 0.000 0.926 55 Q HN 0.616 nan 8.270 nan 0.000 0.415 56 K N -0.001 120.399 120.400 0.001 0.000 2.360 56 K HA -0.055 4.265 4.320 -0.000 0.000 0.201 56 K C 1.503 178.108 176.600 0.009 0.000 1.046 56 K CA 1.304 57.593 56.287 0.004 0.000 0.945 56 K CB 0.061 32.565 32.500 0.006 0.000 0.750 56 K HN 0.040 nan 8.250 nan 0.000 0.464 57 V N 1.519 121.440 119.914 0.011 0.000 3.649 57 V HA -0.023 4.097 4.120 -0.000 0.000 0.275 57 V C 0.619 176.722 176.094 0.015 0.000 1.281 57 V CA 0.329 62.640 62.300 0.017 0.000 1.143 57 V CB -0.608 31.229 31.823 0.025 0.000 0.892 57 V HN 0.313 nan 8.190 nan 0.000 0.441 58 Q N 1.077 120.879 119.800 0.003 0.000 2.288 58 Q HA 0.293 4.633 4.340 -0.000 0.000 0.254 58 Q C -0.336 175.665 176.000 0.001 0.000 0.932 58 Q CA 0.129 55.928 55.803 -0.006 0.000 0.902 58 Q CB 0.996 29.720 28.738 -0.024 0.000 1.203 58 Q HN 0.528 nan 8.270 nan 0.000 0.415 59 E N 2.395 122.601 120.200 0.009 0.000 2.070 59 E HA 0.089 4.439 4.350 -0.000 0.000 0.261 59 E C -0.985 175.595 176.600 -0.034 0.000 0.926 59 E CA -0.222 56.190 56.400 0.020 0.000 0.760 59 E CB 0.906 30.660 29.700 0.091 0.000 1.133 59 E HN 0.402 nan 8.360 nan 0.000 0.420 60 E N 2.678 122.836 120.200 -0.069 0.000 2.152 60 E HA 0.358 4.708 4.350 -0.000 0.000 0.285 60 E C -1.068 175.394 176.600 -0.229 0.000 1.043 60 E CA -0.405 55.922 56.400 -0.120 0.000 0.839 60 E CB 0.701 30.348 29.700 -0.088 0.000 1.069 60 E HN 0.492 nan 8.360 nan 0.000 0.399 61 A N 3.402 126.018 122.820 -0.339 0.000 2.325 61 A HA 0.730 5.050 4.320 -0.000 0.000 0.333 61 A C -0.648 176.736 177.584 -0.333 0.000 1.155 61 A CA -0.414 51.276 52.037 -0.578 0.000 0.814 61 A CB 1.537 19.943 19.000 -0.990 0.000 1.206 61 A HN 0.670 nan 8.150 nan 0.000 0.482 62 A N 1.372 124.017 122.820 -0.291 0.000 2.292 62 A HA 0.739 5.059 4.320 -0.000 0.000 0.319 62 A C 0.341 177.835 177.584 -0.151 0.000 1.206 62 A CA 0.141 52.076 52.037 -0.171 0.000 0.835 62 A CB 0.254 19.179 19.000 -0.125 0.000 1.164 62 A HN 1.563 nan 8.150 nan 0.000 0.505 63 T N -0.053 114.435 114.554 -0.110 0.000 2.908 63 T HA 0.754 5.103 4.350 -0.000 0.000 0.290 63 T C -0.479 174.182 174.700 -0.065 0.000 1.034 63 T CA -0.595 61.453 62.100 -0.086 0.000 1.010 63 T CB 1.288 70.113 68.868 -0.071 0.000 1.068 63 T HN 0.868 nan 8.240 nan 0.000 0.481 64 I N 0.787 121.322 120.570 -0.058 0.000 2.752 64 I HA 0.378 4.548 4.170 -0.000 0.000 0.295 64 I C -1.471 174.628 176.117 -0.030 0.000 1.219 64 I CA -0.862 60.413 61.300 -0.042 0.000 1.030 64 I CB 2.193 40.167 38.000 -0.043 0.000 1.259 64 I HN 0.694 nan 8.210 nan 0.000 0.423 65 D N 5.340 125.730 120.400 -0.018 0.000 2.304 65 D HA 0.141 4.781 4.640 -0.000 0.000 0.247 65 D C 1.311 177.613 176.300 0.003 0.000 1.089 65 D CA -0.117 53.880 54.000 -0.005 0.000 0.910 65 D CB 2.249 43.046 40.800 -0.005 0.000 1.199 65 D HN 0.455 nan 8.370 nan 0.000 0.426 66 V N 1.357 121.282 119.914 0.018 0.000 2.688 66 V HA -0.218 3.901 4.120 -0.000 0.000 0.256 66 V C 2.168 178.269 176.094 0.011 0.000 1.084 66 V CA 1.444 63.761 62.300 0.029 0.000 1.103 66 V CB -0.698 31.151 31.823 0.044 0.000 0.688 66 V HN 0.529 nan 8.190 nan 0.000 0.480 67 R N 0.950 121.451 120.500 0.002 0.000 2.057 67 R HA -0.163 4.177 4.340 -0.000 0.000 0.229 67 R C 2.463 178.757 176.300 -0.011 0.000 1.136 67 R CA 1.823 57.919 56.100 -0.007 0.000 0.952 67 R CB -0.522 29.773 30.300 -0.009 0.000 0.848 67 R HN 0.646 nan 8.270 nan 0.000 0.430 68 E N 0.351 120.545 120.200 -0.011 0.000 2.204 68 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 68 E C 1.939 178.530 176.600 -0.016 0.000 0.990 68 E CA 1.090 57.481 56.400 -0.014 0.000 0.821 68 E CB 0.012 29.703 29.700 -0.015 0.000 0.750 68 E HN 0.488 nan 8.360 nan 0.000 0.477 69 I N 0.911 121.474 120.570 -0.012 0.000 2.162 69 I HA -0.227 3.943 4.170 -0.000 0.000 0.238 69 I C 2.530 178.630 176.117 -0.028 0.000 1.076 69 I CA 1.177 62.468 61.300 -0.014 0.000 1.353 69 I CB -0.363 37.640 38.000 0.005 0.000 1.063 69 I HN 0.164 nan 8.210 nan 0.000 0.408 70 D N 1.125 121.517 120.400 -0.015 0.000 2.104 70 D HA -0.231 4.409 4.640 -0.000 0.000 0.194 70 D C 1.857 178.152 176.300 -0.008 0.000 0.994 70 D CA 1.480 55.477 54.000 -0.005 0.000 0.830 70 D CB 0.004 40.801 40.800 -0.004 0.000 0.959 70 D HN 0.377 nan 8.370 nan 0.000 0.452 71 E N -0.302 119.889 120.200 -0.016 0.000 2.331 71 E HA -0.140 4.210 4.350 -0.000 0.000 0.199 71 E C 0.782 177.369 176.600 -0.022 0.000 1.008 71 E CA 0.601 56.993 56.400 -0.013 0.000 0.843 71 E CB 0.037 29.728 29.700 -0.015 0.000 0.761 71 E HN 0.311 nan 8.360 nan 0.000 0.507 72 N N 0.008 118.683 118.700 -0.041 0.000 2.238 72 N HA 0.005 4.745 4.740 -0.000 0.000 0.235 72 N C 1.513 176.966 175.510 -0.094 0.000 1.209 72 N CA 0.236 53.256 53.050 -0.051 0.000 0.879 72 N CB 1.067 39.533 38.487 -0.034 0.000 1.136 72 N HN 0.062 nan 8.380 nan 0.000 0.517 73 V N -0.469 119.340 119.914 -0.174 0.000 2.287 73 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 73 V C 2.612 178.538 176.094 -0.280 0.000 1.053 73 V CA 2.354 64.444 62.300 -0.349 0.000 1.027 73 V CB -1.744 29.600 31.823 -0.799 0.000 0.646 73 V HN 0.307 nan 8.190 nan 0.000 0.447 74 T N 0.399 114.824 114.554 -0.216 0.000 2.622 74 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 74 T C 1.969 176.659 174.700 -0.018 0.000 1.047 74 T CA 2.161 64.219 62.100 -0.072 0.000 1.159 74 T CB -1.007 67.841 68.868 -0.034 0.000 0.863 74 T HN 0.500 nan 8.240 nan 0.000 0.422 75 L N 0.467 121.674 121.223 -0.026 0.000 2.187 75 L HA 0.126 4.466 4.340 -0.000 0.000 0.213 75 L C 1.566 178.433 176.870 -0.004 0.000 1.100 75 L CA 0.769 55.603 54.840 -0.009 0.000 0.765 75 L CB -0.882 41.170 42.059 -0.012 0.000 0.904 75 L HN 0.284 nan 8.230 nan 0.000 0.437 76 L N 0.885 122.101 121.223 -0.013 0.000 2.533 76 L HA 0.149 4.489 4.340 -0.000 0.000 0.239 76 L C 1.827 178.717 176.870 0.032 0.000 1.376 76 L CA -0.492 54.349 54.840 0.002 0.000 1.240 76 L CB -0.075 41.977 42.059 -0.011 0.000 1.487 76 L HN 0.103 nan 8.230 nan 0.000 0.419 77 A N 0.970 123.810 122.820 0.034 0.000 2.019 77 A HA -0.081 4.238 4.320 -0.000 0.000 0.219 77 A C 2.277 179.886 177.584 0.042 0.000 1.164 77 A CA 1.489 53.554 52.037 0.047 0.000 0.644 77 A CB -0.071 18.949 19.000 0.033 0.000 0.805 77 A HN 0.591 nan 8.150 nan 0.000 0.449 78 A N -1.015 121.824 122.820 0.031 0.000 2.259 78 A HA 0.158 4.478 4.320 -0.000 0.000 0.208 78 A C 0.204 177.807 177.584 0.032 0.000 1.201 78 A CA 0.218 52.270 52.037 0.026 0.000 0.824 78 A CB -0.044 18.967 19.000 0.018 0.000 0.838 78 A HN 0.386 nan 8.150 nan 0.000 0.485 79 D N 1.110 121.538 120.400 0.046 0.000 2.481 79 D HA 0.250 4.890 4.640 -0.000 0.000 0.246 79 D C -1.268 175.082 176.300 0.084 0.000 1.109 79 D CA -0.390 53.643 54.000 0.055 0.000 0.845 79 D CB 1.010 41.839 40.800 0.049 0.000 1.160 79 D HN 0.078 nan 8.370 nan 0.000 0.534 80 D N 0.814 121.253 120.400 0.065 0.000 3.888 80 D HA -0.160 4.480 4.640 -0.000 0.000 0.110 80 D C -0.296 176.052 176.300 0.081 0.000 0.927 80 D CA 0.981 55.018 54.000 0.061 0.000 0.508 80 D CB 0.549 41.380 40.800 0.051 0.000 1.015 80 D HN -0.027 nan 8.370 nan 0.000 0.499 81 V N 0.730 120.652 119.914 0.013 0.000 2.919 81 V HA 0.962 5.082 4.120 -0.000 0.000 0.316 81 V C 0.579 176.608 176.094 -0.108 0.000 1.077 81 V CA -0.103 62.145 62.300 -0.087 0.000 0.977 81 V CB 1.767 33.513 31.823 -0.128 0.000 1.039 81 V HN 0.853 nan 8.190 nan 0.000 0.441 82 A N 1.445 124.151 122.820 -0.190 0.000 2.809 82 A HA 0.638 4.958 4.320 -0.000 0.000 0.310 82 A C -0.321 177.167 177.584 -0.161 0.000 1.138 82 A CA -0.264 51.697 52.037 -0.128 0.000 0.610 82 A CB 0.393 19.357 19.000 -0.061 0.000 1.432 82 A HN 0.945 nan 8.150 nan 0.000 0.597 90 R N 1.465 122.096 120.500 0.217 0.000 2.522 90 R HA 0.825 5.165 4.340 -0.000 0.000 0.283 90 R C -2.585 173.788 176.300 0.121 0.000 1.074 90 R CA -0.601 55.578 56.100 0.131 0.000 0.925 90 R CB 2.326 32.672 30.300 0.075 0.000 1.205 90 R HN 0.677 nan 8.270 nan 0.000 0.436 91 V N 3.429 123.407 119.914 0.108 0.000 2.851 91 V HA 0.289 4.409 4.120 -0.000 0.000 0.307 91 V C -1.672 174.471 176.094 0.081 0.000 1.129 91 V CA -0.732 61.619 62.300 0.086 0.000 0.932 91 V CB 2.188 34.056 31.823 0.073 0.000 1.024 91 V HN 0.847 nan 8.190 nan 0.000 0.426 92 D N 4.614 125.052 120.400 0.063 0.000 2.380 92 D HA 0.274 4.914 4.640 -0.000 0.000 0.230 92 D C 1.047 177.368 176.300 0.036 0.000 1.154 92 D CA 0.053 54.087 54.000 0.056 0.000 0.859 92 D CB 1.711 42.538 40.800 0.045 0.000 1.045 92 D HN 0.303 nan 8.370 nan 0.000 0.495 93 V N 5.255 125.187 119.914 0.029 0.000 2.453 93 V HA -0.261 3.859 4.120 -0.000 0.000 0.252 93 V C 2.317 178.406 176.094 -0.009 0.000 1.068 93 V CA 1.584 63.884 62.300 -0.001 0.000 1.070 93 V CB -0.576 31.224 31.823 -0.040 0.000 0.664 93 V HN 0.600 nan 8.190 nan 0.000 0.461 94 R N 0.365 120.863 120.500 -0.003 0.000 2.371 94 R HA -0.137 4.203 4.340 -0.000 0.000 0.226 94 R C 1.019 177.320 176.300 0.001 0.000 1.132 94 R CA 1.208 57.307 56.100 -0.002 0.000 1.027 94 R CB -0.242 30.064 30.300 0.010 0.000 0.848 94 R HN 0.632 nan 8.270 nan 0.000 0.479 95 D N -0.943 119.460 120.400 0.004 0.000 2.431 95 D HA 0.057 4.696 4.640 -0.000 0.000 0.213 95 D C 1.020 177.321 176.300 0.001 0.000 1.130 95 D CA 0.235 54.238 54.000 0.005 0.000 0.834 95 D CB 1.005 41.813 40.800 0.012 0.000 0.985 95 D HN 0.021 nan 8.370 nan 0.000 0.504 96 V N 0.037 119.949 119.914 -0.004 0.000 2.911 96 V HA 0.041 4.161 4.120 -0.000 0.000 0.237 96 V C 1.008 177.093 176.094 -0.015 0.000 1.156 96 V CA 0.240 62.535 62.300 -0.008 0.000 1.180 96 V CB 0.693 32.511 31.823 -0.008 0.000 0.932 96 V HN -0.103 nan 8.190 nan 0.000 0.483 97 V N 2.507 122.408 119.914 -0.022 0.000 2.521 97 V HA 0.109 4.229 4.120 -0.000 0.000 0.286 97 V C 0.440 176.518 176.094 -0.026 0.000 1.034 97 V CA -0.373 61.910 62.300 -0.028 0.000 1.045 97 V CB -0.089 31.710 31.823 -0.040 0.000 0.974 97 V HN 0.518 nan 8.190 nan 0.000 0.480 98 E N 3.377 123.562 120.200 -0.025 0.000 2.410 98 E HA 0.196 4.546 4.350 -0.000 0.000 0.255 98 E C 0.496 177.078 176.600 -0.030 0.000 1.194 98 E CA 0.008 56.394 56.400 -0.023 0.000 0.955 98 E CB 0.157 29.843 29.700 -0.022 0.000 0.988 98 E HN 0.795 nan 8.360 nan 0.000 0.461 99 E N -1.391 118.792 120.200 -0.028 0.000 3.496 99 E HA -0.295 4.055 4.350 -0.000 0.000 0.300 99 E C 0.358 176.934 176.600 -0.040 0.000 0.877 99 E CA 0.542 56.921 56.400 -0.035 0.000 1.050 99 E CB -1.593 28.081 29.700 -0.043 0.000 1.532 99 E HN 0.538 nan 8.360 nan 0.000 0.447 100 A N 0.269 123.069 122.820 -0.033 0.000 2.265 100 A HA -0.052 4.268 4.320 -0.000 0.000 0.213 100 A C 1.290 178.862 177.584 -0.021 0.000 1.255 100 A CA 0.854 52.872 52.037 -0.032 0.000 0.862 100 A CB 0.074 19.060 19.000 -0.024 0.000 0.852 100 A HN 0.321 nan 8.150 nan 0.000 0.484 101 D N 0.129 120.516 120.400 -0.022 0.000 3.032 101 D HA -0.085 4.555 4.640 -0.000 0.000 0.280 101 D C 0.785 177.075 176.300 -0.016 0.000 1.381 101 D CA 0.778 54.770 54.000 -0.014 0.000 1.068 101 D CB -0.497 40.296 40.800 -0.011 0.000 1.148 101 D HN 0.605 nan 8.370 nan 0.000 0.401 102 D N 1.771 122.158 120.400 -0.022 0.000 2.384 102 D HA -0.019 4.621 4.640 -0.000 0.000 0.222 102 D C 0.485 176.765 176.300 -0.034 0.000 0.976 102 D CA 0.212 54.198 54.000 -0.023 0.000 0.915 102 D CB 0.172 40.957 40.800 -0.024 0.000 0.896 102 D HN -0.013 nan 8.370 nan 0.000 0.523 103 A N 0.739 123.530 122.820 -0.047 0.000 2.290 103 A HA 0.213 4.533 4.320 -0.000 0.000 0.310 103 A C 0.460 178.009 177.584 -0.058 0.000 1.202 103 A CA -0.543 51.446 52.037 -0.080 0.000 0.837 103 A CB 1.025 19.955 19.000 -0.117 0.000 1.139 103 A HN -0.170 nan 8.150 nan 0.000 0.509 104 D N -0.196 120.169 120.400 -0.057 0.000 2.158 104 D HA -0.043 4.597 4.640 -0.000 0.000 0.197 104 D C -0.002 176.392 176.300 0.156 0.000 0.995 104 D CA 2.972 57.002 54.000 0.049 0.000 0.846 104 D CB -0.092 40.775 40.800 0.112 0.000 0.941 104 D HN 0.681 nan 8.370 nan 0.000 0.456 105 Y N -4.351 115.933 120.300 -0.026 0.000 2.662 105 Y HA 0.456 5.006 4.550 -0.000 0.000 0.334 105 Y C -1.497 174.373 175.900 -0.051 0.000 1.185 105 Y CA -1.516 56.563 58.100 -0.035 0.000 1.074 105 Y CB 0.653 39.095 38.460 -0.031 0.000 1.330 105 Y HN -0.374 nan 8.280 nan 0.000 0.458 106 V N 2.971 122.943 119.914 0.097 0.000 2.567 106 V HA 0.519 4.639 4.120 -0.000 0.000 0.289 106 V C -0.302 175.806 176.094 0.024 0.000 1.049 106 V CA -0.630 61.660 62.300 -0.017 0.000 0.969 106 V CB 1.380 33.180 31.823 -0.038 0.000 0.995 106 V HN 0.774 nan 8.190 nan 0.000 0.471 107 K N 2.939 123.297 120.400 -0.069 0.000 2.464 107 K HA 0.690 5.010 4.320 -0.000 0.000 0.253 107 K C -1.797 174.703 176.600 -0.167 0.000 0.933 107 K CA -0.592 55.637 56.287 -0.096 0.000 0.801 107 K CB 2.388 34.908 32.500 0.033 0.000 1.271 107 K HN 0.434 nan 8.250 nan 0.000 0.430 108 V N 5.305 125.051 119.914 -0.280 0.000 2.394 108 V HA 0.390 4.510 4.120 -0.000 0.000 0.282 108 V C -0.201 175.870 176.094 -0.037 0.000 1.031 108 V CA -0.761 61.434 62.300 -0.175 0.000 0.881 108 V CB 1.160 32.843 31.823 -0.233 0.000 0.982 108 V HN 0.649 nan 8.190 nan 0.000 0.451 109 L N 3.740 124.959 121.223 -0.006 0.000 2.325 109 L HA 0.653 4.993 4.340 -0.000 0.000 0.278 109 L C 0.855 177.747 176.870 0.038 0.000 1.023 109 L CA -0.534 54.319 54.840 0.022 0.000 0.811 109 L CB 1.677 43.739 42.059 0.004 0.000 1.249 109 L HN 0.752 nan 8.230 nan 0.000 0.431 110 G N 2.107 110.936 108.800 0.049 0.000 2.530 110 G HA2 0.566 4.526 3.960 -0.000 0.000 0.313 110 G HA3 0.566 4.526 3.960 -0.000 0.000 0.313 110 G C -0.427 174.489 174.900 0.027 0.000 0.971 110 G CA -0.059 45.068 45.100 0.046 0.000 1.237 110 G HN 0.684 nan 8.290 nan 0.000 0.446 111 A N 1.986 124.817 122.820 0.019 0.000 2.429 111 A HA 0.966 5.286 4.320 -0.000 0.000 0.289 111 A C 0.439 178.026 177.584 0.004 0.000 1.043 111 A CA 0.285 52.328 52.037 0.009 0.000 0.722 111 A CB 1.107 20.110 19.000 0.005 0.000 1.243 111 A HN 2.369 nan 8.150 nan 0.000 0.415 112 G N 1.325 110.126 108.800 0.001 0.000 2.416 112 G HA2 0.140 4.100 3.960 -0.000 0.000 0.203 112 G HA3 0.140 4.100 3.960 -0.000 0.000 0.203 112 G C -0.653 174.243 174.900 -0.007 0.000 1.227 112 G CA -0.090 45.007 45.100 -0.005 0.000 1.041 112 G HN 1.074 nan 8.290 nan 0.000 0.546 113 Q N -1.510 118.281 119.800 -0.016 0.000 2.416 113 Q HA 0.702 5.042 4.340 -0.000 0.000 0.279 113 Q C -0.802 175.179 176.000 -0.031 0.000 1.101 113 Q CA -0.932 54.857 55.803 -0.024 0.000 0.830 113 Q CB 2.973 31.690 28.738 -0.035 0.000 1.402 113 Q HN 0.666 nan 8.270 nan 0.000 0.445 114 V N 1.924 121.817 119.914 -0.035 0.000 2.357 114 V HA 0.318 4.438 4.120 -0.000 0.000 0.281 114 V C -0.021 176.020 176.094 -0.087 0.000 1.015 114 V CA -0.514 61.763 62.300 -0.038 0.000 0.827 114 V CB 1.039 32.863 31.823 0.002 0.000 1.018 114 V HN 0.679 nan 8.190 nan 0.000 0.432 115 R N 2.472 122.849 120.500 -0.206 0.000 2.391 115 R HA 0.322 4.662 4.340 -0.000 0.000 0.249 115 R C -0.076 175.890 176.300 -0.556 0.000 0.957 115 R CA 0.072 55.950 56.100 -0.369 0.000 1.093 115 R CB 0.067 30.095 30.300 -0.454 0.000 1.156 115 R HN 0.684 nan 8.270 nan 0.000 0.526 116 H N -0.041 119.048 119.070 0.032 0.000 3.008 116 H HA 0.128 4.684 4.556 -0.000 0.000 0.354 116 H C -0.773 174.617 175.328 0.104 0.000 1.252 116 H CA -1.105 54.997 56.048 0.090 0.000 1.117 116 H CB 1.076 30.886 29.762 0.080 0.000 1.857 116 H HN 0.115 nan 8.280 nan 0.000 0.547 117 E N 2.129 122.507 120.200 0.297 0.000 2.180 117 E HA 0.412 4.762 4.350 -0.000 0.000 0.283 117 E C -0.433 176.300 176.600 0.222 0.000 1.061 117 E CA -0.305 56.209 56.400 0.191 0.000 0.861 117 E CB 0.892 30.674 29.700 0.136 0.000 1.056 117 E HN 0.206 nan 8.360 nan 0.000 0.407 118 L N 3.092 124.407 121.223 0.154 0.000 2.322 118 L HA 0.352 4.692 4.340 -0.000 0.000 0.281 118 L C -0.256 176.676 176.870 0.103 0.000 1.014 118 L CA -0.872 54.056 54.840 0.147 0.000 0.815 118 L CB 1.995 44.128 42.059 0.123 0.000 1.247 118 L HN 0.572 nan 8.230 nan 0.000 0.421 119 T N 4.438 119.059 114.554 0.112 0.000 3.149 119 T HA 0.456 4.806 4.350 -0.000 0.000 0.373 119 T C -0.015 174.747 174.700 0.103 0.000 1.364 119 T CA -0.361 61.786 62.100 0.079 0.000 1.110 119 T CB -0.068 68.841 68.868 0.069 0.000 1.127 119 T HN 0.260 nan 8.240 nan 0.000 0.576 120 L N 3.591 124.885 121.223 0.118 0.000 2.292 120 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 120 L C 0.007 177.048 176.870 0.284 0.000 1.065 120 L CA -0.768 54.200 54.840 0.214 0.000 0.806 120 L CB 1.071 43.336 42.059 0.342 0.000 1.175 120 L HN 0.442 nan 8.230 nan 0.000 0.431 121 I N 3.201 123.920 120.570 0.249 0.000 2.382 121 I HA 0.646 4.816 4.170 -0.000 0.000 0.285 121 I C 0.007 176.235 176.117 0.185 0.000 1.007 121 I CA -0.110 61.330 61.300 0.234 0.000 1.142 121 I CB 1.605 39.681 38.000 0.126 0.000 1.289 121 I HN 0.741 nan 8.210 nan 0.000 0.453 122 A N 4.638 127.582 122.820 0.208 0.000 2.567 122 A HA 0.497 4.817 4.320 -0.000 0.000 0.289 122 A C -0.189 177.380 177.584 -0.025 0.000 1.177 122 A CA -0.512 51.469 52.037 -0.092 0.000 0.694 122 A CB 1.369 20.000 19.000 -0.614 0.000 1.292 122 A HN 0.592 nan 8.150 nan 0.000 0.425 123 D N -0.278 120.075 120.400 -0.077 0.000 2.333 123 D HA 0.178 4.818 4.640 -0.000 0.000 0.208 123 D C -0.648 175.631 176.300 -0.034 0.000 0.984 123 D CA 1.442 55.438 54.000 -0.006 0.000 0.873 123 D CB 0.521 41.360 40.800 0.065 0.000 0.935 123 D HN 0.524 nan 8.370 nan 0.000 0.521 124 D N -1.561 118.756 120.400 -0.138 0.000 2.722 124 D HA 0.238 4.878 4.640 -0.000 0.000 0.231 124 D C -1.741 174.407 176.300 -0.254 0.000 1.218 124 D CA -0.518 53.461 54.000 -0.034 0.000 0.753 124 D CB 0.797 41.598 40.800 0.002 0.000 1.471 124 D HN -0.309 nan 8.370 nan 0.000 0.455 125 F N 0.465 120.438 119.950 0.038 0.000 2.620 125 F HA 0.638 5.165 4.527 0.000 0.000 0.320 125 F C 0.961 176.779 175.800 0.031 0.000 1.069 125 F CA -0.691 57.330 58.000 0.036 0.000 0.953 125 F CB 1.695 40.710 39.000 0.025 0.000 1.322 125 F HN 0.282 nan 8.300 nan 0.000 0.479 126 S N -0.710 115.125 115.700 0.226 0.000 2.690 126 S HA 0.407 4.877 4.470 -0.000 0.000 0.285 126 S C 0.604 175.274 174.600 0.116 0.000 1.135 126 S CA -0.563 57.716 58.200 0.131 0.000 1.020 126 S CB 1.179 64.433 63.200 0.090 0.000 1.159 126 S HN 0.690 nan 8.310 nan 0.000 0.534 127 E N 0.359 120.602 120.200 0.073 0.000 2.076 127 E HA 0.022 4.372 4.350 -0.000 0.000 0.190 127 E C 2.107 178.735 176.600 0.047 0.000 0.979 127 E CA 0.826 57.256 56.400 0.050 0.000 0.807 127 E CB -0.701 29.019 29.700 0.034 0.000 0.761 127 E HN 0.844 nan 8.360 nan 0.000 0.454 128 G N 1.330 110.159 108.800 0.050 0.000 2.432 128 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 128 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 128 G C 1.633 176.568 174.900 0.058 0.000 1.135 128 G CA 0.851 45.977 45.100 0.043 0.000 0.767 128 G HN 0.315 nan 8.290 nan 0.000 0.550 129 A N 1.189 124.065 122.820 0.093 0.000 1.835 129 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 129 A C 2.405 180.049 177.584 0.100 0.000 1.199 129 A CA 1.814 53.936 52.037 0.141 0.000 0.615 129 A CB -0.553 18.608 19.000 0.268 0.000 0.838 129 A HN 0.329 nan 8.150 nan 0.000 0.444 130 R N -0.252 120.285 120.500 0.061 0.000 2.122 130 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 130 R C 2.255 178.544 176.300 -0.018 0.000 1.129 130 R CA 2.070 58.148 56.100 -0.037 0.000 0.925 130 R CB -0.578 29.686 30.300 -0.060 0.000 0.850 130 R HN 0.732 nan 8.270 nan 0.000 0.431 131 E N 0.591 120.791 120.200 0.000 0.000 2.048 131 E HA -0.255 4.095 4.350 -0.000 0.000 0.202 131 E C 2.009 178.612 176.600 0.006 0.000 1.021 131 E CA 1.585 57.986 56.400 0.001 0.000 0.825 131 E CB -0.125 29.579 29.700 0.007 0.000 0.756 131 E HN 0.299 nan 8.360 nan 0.000 0.454 132 K N 0.381 120.790 120.400 0.016 0.000 2.160 132 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 132 K C 2.164 178.774 176.600 0.017 0.000 1.047 132 K CA 1.327 57.624 56.287 0.016 0.000 0.930 132 K CB -0.047 32.467 32.500 0.023 0.000 0.720 132 K HN 0.034 nan 8.250 nan 0.000 0.450 133 V N 1.159 121.085 119.914 0.021 0.000 2.535 133 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 133 V C 1.756 177.857 176.094 0.011 0.000 1.045 133 V CA 1.487 63.801 62.300 0.024 0.000 1.058 133 V CB -0.303 31.537 31.823 0.028 0.000 0.689 133 V HN 0.282 nan 8.190 nan 0.000 0.461 134 E N 0.648 120.844 120.200 -0.006 0.000 2.274 134 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 134 E C 2.198 178.798 176.600 -0.001 0.000 0.996 134 E CA 0.893 57.286 56.400 -0.011 0.000 0.840 134 E CB -0.228 29.457 29.700 -0.026 0.000 0.772 134 E HN 0.640 nan 8.360 nan 0.000 0.491 135 G N 0.638 109.439 108.800 0.003 0.000 2.623 135 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.214 135 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.214 135 G C 1.313 176.218 174.900 0.009 0.000 1.138 135 G CA 0.492 45.594 45.100 0.004 0.000 0.794 135 G HN 0.260 nan 8.290 nan 0.000 0.535 136 A N -0.353 122.476 122.820 0.016 0.000 2.387 136 A HA 0.531 4.851 4.320 -0.000 0.000 0.234 136 A C 1.594 179.200 177.584 0.038 0.000 1.253 136 A CA 0.914 52.966 52.037 0.025 0.000 0.894 136 A CB -0.239 18.779 19.000 0.030 0.000 0.963 136 A HN 1.455 nan 8.150 nan 0.000 0.508 137 G N -1.066 107.750 108.800 0.027 0.000 2.248 137 G HA2 0.134 4.094 3.960 -0.000 0.000 0.252 137 G HA3 0.134 4.094 3.960 -0.000 0.000 0.252 137 G C 0.412 175.333 174.900 0.035 0.000 1.085 137 G CA 0.215 45.331 45.100 0.027 0.000 0.845 137 G HN 1.357 nan 8.290 nan 0.000 0.494 138 G N -0.902 107.915 108.800 0.028 0.000 2.568 138 G HA2 0.948 4.908 3.960 -0.000 0.000 0.313 138 G HA3 0.948 4.908 3.960 -0.000 0.000 0.313 138 G C -0.028 174.871 174.900 -0.001 0.000 1.227 138 G CA 0.354 45.473 45.100 0.032 0.000 0.979 138 G HN 1.625 nan 8.290 nan 0.000 0.486 139 S N -1.340 114.356 115.700 -0.007 0.000 2.566 139 S HA 0.716 5.186 4.470 -0.000 0.000 0.298 139 S C -0.949 173.594 174.600 -0.095 0.000 1.083 139 S CA -0.716 57.456 58.200 -0.047 0.000 0.978 139 S CB 2.041 65.223 63.200 -0.031 0.000 1.073 139 S HN 0.616 nan 8.310 nan 0.000 0.491 140 V N 2.273 122.071 119.914 -0.193 0.000 2.357 140 V HA 0.470 4.590 4.120 -0.000 0.000 0.284 140 V C -0.381 175.523 176.094 -0.316 0.000 1.018 140 V CA -0.441 61.609 62.300 -0.416 0.000 0.841 140 V CB 1.113 32.519 31.823 -0.694 0.000 0.991 140 V HN 0.971 nan 8.190 nan 0.000 0.437 141 E N 3.975 124.069 120.200 -0.176 0.000 2.155 141 E HA 0.407 4.757 4.350 -0.000 0.000 0.264 141 E C -1.142 175.532 176.600 0.124 0.000 0.886 141 E CA -0.899 55.487 56.400 -0.022 0.000 0.752 141 E CB 2.436 32.154 29.700 0.030 0.000 1.133 141 E HN 0.407 nan 8.360 nan 0.000 0.414 142 L N 3.086 124.369 121.223 0.100 0.000 2.319 142 L HA 0.177 4.517 4.340 -0.000 0.000 0.280 142 L C 0.234 177.174 176.870 0.116 0.000 1.099 142 L CA 0.382 55.334 54.840 0.186 0.000 0.828 142 L CB 1.117 43.249 42.059 0.121 0.000 1.150 142 L HN 0.460 nan 8.230 nan 0.000 0.442 143 T N 2.953 117.578 114.554 0.118 0.000 2.748 143 T HA 0.008 4.358 4.350 -0.000 0.000 0.304 143 T C 0.870 175.593 174.700 0.038 0.000 1.041 143 T CA -0.241 61.899 62.100 0.067 0.000 1.033 143 T CB 0.319 69.220 68.868 0.055 0.000 0.995 143 T HN 0.583 nan 8.240 nan 0.000 0.536 144 D N 0.326 120.742 120.400 0.026 0.000 2.310 144 D HA -0.035 4.605 4.640 -0.000 0.000 0.212 144 D C 1.965 178.266 176.300 0.002 0.000 0.965 144 D CA 0.441 54.449 54.000 0.013 0.000 0.879 144 D CB 0.006 40.814 40.800 0.013 0.000 0.921 144 D HN 0.309 nan 8.370 nan 0.000 0.510 145 L N 0.597 121.820 121.223 -0.000 0.000 2.217 145 L HA 0.038 4.378 4.340 -0.000 0.000 0.211 145 L C 2.049 178.885 176.870 -0.056 0.000 1.107 145 L CA 0.804 55.632 54.840 -0.021 0.000 0.783 145 L CB -0.057 41.998 42.059 -0.007 0.000 0.919 145 L HN -0.018 nan 8.230 nan 0.000 0.442 146 G N -1.006 107.772 108.800 -0.036 0.000 2.848 146 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.208 146 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.208 146 G C 0.698 175.581 174.900 -0.029 0.000 1.152 146 G CA -0.198 44.875 45.100 -0.044 0.000 0.789 146 G HN 0.428 nan 8.290 nan 0.000 0.531 147 E N 0.411 120.597 120.200 -0.023 0.000 2.351 147 E HA 0.105 4.455 4.350 -0.000 0.000 0.236 147 E C 0.461 177.045 176.600 -0.025 0.000 1.341 147 E CA -0.011 56.379 56.400 -0.016 0.000 1.579 147 E CB 0.132 29.828 29.700 -0.008 0.000 1.393 147 E HN 0.542 nan 8.360 nan 0.000 0.438 148 E N 0.338 120.513 120.200 -0.042 0.000 2.630 148 E HA 0.105 4.455 4.350 -0.000 0.000 0.218 148 E C 0.064 176.640 176.600 -0.040 0.000 0.977 148 E CA -0.173 56.200 56.400 -0.044 0.000 1.038 148 E CB 0.695 30.353 29.700 -0.069 0.000 1.051 148 E HN 0.012 nan 8.360 nan 0.000 0.487 149 R N 2.227 122.708 120.500 -0.031 0.000 3.268 149 R HA 0.198 4.537 4.340 -0.000 0.000 0.217 149 R C -0.163 176.130 176.300 -0.011 0.000 1.568 149 R CA 0.417 56.505 56.100 -0.020 0.000 1.322 149 R CB -0.044 30.250 30.300 -0.011 0.000 1.280 149 R HN 0.188 nan 8.270 nan 0.000 0.667 150 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 55.800 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