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 3idx_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIR NYLNWYQQKP GKAPKLLIYD DATA SEQUENCE ASNSETGVPS RFSGSGSGRD FTFTISSLQP EDVATYYcQQ HQNVLTTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LRSPVTKSFN RGE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.024 0.000 2.045 1 D CA 0.000 54.012 54.000 0.019 0.000 0.868 1 D CB 0.000 40.809 40.800 0.016 0.000 0.688 2 I N 2.450 123.035 120.570 0.025 0.000 2.474 2 I HA 0.122 4.292 4.170 -0.000 0.000 0.287 2 I C 0.311 176.448 176.117 0.033 0.000 1.048 2 I CA -0.201 61.116 61.300 0.029 0.000 1.383 2 I CB 1.050 39.066 38.000 0.027 0.000 1.412 2 I HN 0.147 nan 8.210 nan 0.000 0.531 3 Q N 5.944 125.770 119.800 0.042 0.000 2.316 3 Q HA 0.547 4.887 4.340 -0.000 0.000 0.264 3 Q C -0.902 175.139 176.000 0.069 0.000 0.987 3 Q CA -0.421 55.418 55.803 0.060 0.000 0.852 3 Q CB 2.010 30.788 28.738 0.066 0.000 1.287 3 Q HN 0.405 nan 8.270 nan 0.000 0.448 4 M N 1.375 121.032 119.600 0.095 0.000 2.336 4 M HA 0.498 4.978 4.480 -0.000 0.000 0.342 4 M C -0.542 175.853 176.300 0.157 0.000 1.128 4 M CA -0.344 55.011 55.300 0.093 0.000 1.016 4 M CB 1.546 34.187 32.600 0.068 0.000 1.665 4 M HN 0.448 nan 8.290 nan 0.000 0.445 5 T N 3.339 117.898 114.554 0.009 0.000 2.824 5 T HA 0.572 4.922 4.350 -0.000 0.000 0.282 5 T C -0.292 174.152 174.700 -0.427 0.000 0.993 5 T CA -0.600 61.363 62.100 -0.228 0.000 0.967 5 T CB 1.866 70.658 68.868 -0.127 0.000 0.960 5 T HN 0.522 nan 8.240 nan 0.000 0.441 6 Q N 1.122 120.277 119.800 -1.075 0.000 2.359 6 Q HA 0.801 5.141 4.340 -0.000 0.000 0.275 6 Q C -0.838 174.858 176.000 -0.506 0.000 1.082 6 Q CA -0.967 54.497 55.803 -0.565 0.000 0.849 6 Q CB 2.335 30.914 28.738 -0.265 0.000 1.377 6 Q HN 0.583 nan 8.270 nan 0.000 0.452 7 S N 0.752 116.360 115.700 -0.153 0.000 2.562 7 S HA 0.543 5.013 4.470 -0.000 0.000 0.274 7 S C -2.813 171.795 174.600 0.014 0.000 1.160 7 S CA -1.159 56.999 58.200 -0.070 0.000 0.933 7 S CB 1.264 64.427 63.200 -0.061 0.000 1.100 7 S HN 0.287 nan 8.310 nan 0.000 0.468 8 P HA 0.417 nan 4.420 nan 0.000 0.277 8 P C 0.435 177.784 177.300 0.082 0.000 1.271 8 P CA -0.445 62.681 63.100 0.044 0.000 0.795 8 P CB 0.486 32.219 31.700 0.054 0.000 1.101 9 S N -1.135 114.637 115.700 0.120 0.000 2.368 9 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 9 S C 0.863 175.557 174.600 0.156 0.000 1.029 9 S CA 1.248 59.570 58.200 0.203 0.000 0.988 9 S CB -0.403 62.919 63.200 0.203 0.000 0.838 9 S HN 0.760 nan 8.310 nan 0.000 0.462 10 S N 0.019 115.790 115.700 0.118 0.000 2.570 10 S HA 0.742 5.212 4.470 -0.000 0.000 0.270 10 S C -1.397 173.259 174.600 0.093 0.000 1.149 10 S CA -1.173 57.092 58.200 0.109 0.000 0.837 10 S CB 1.798 65.060 63.200 0.102 0.000 1.124 10 S HN 0.332 nan 8.310 nan 0.000 0.465 11 L N -1.758 119.523 121.223 0.096 0.000 2.622 11 L HA 0.948 5.287 4.340 -0.000 0.000 0.258 11 L C -1.062 175.863 176.870 0.092 0.000 0.996 11 L CA -0.733 54.156 54.840 0.081 0.000 0.858 11 L CB 1.696 43.793 42.059 0.063 0.000 1.449 11 L HN 0.629 nan 8.230 nan 0.000 0.411 12 S N 0.480 116.230 115.700 0.084 0.000 2.473 12 S HA 0.992 5.462 4.470 -0.000 0.000 0.307 12 S C -0.333 174.308 174.600 0.067 0.000 1.094 12 S CA -0.100 58.157 58.200 0.096 0.000 1.070 12 S CB 1.591 64.863 63.200 0.120 0.000 1.019 12 S HN 1.126 nan 8.310 nan 0.000 0.480 13 A N 1.991 124.845 122.820 0.057 0.000 2.564 13 A HA 0.897 5.217 4.320 -0.000 0.000 0.288 13 A C -0.539 177.053 177.584 0.015 0.000 1.164 13 A CA -0.785 51.268 52.037 0.027 0.000 0.712 13 A CB 1.234 20.238 19.000 0.008 0.000 1.303 13 A HN 0.623 nan 8.150 nan 0.000 0.418 14 S N -0.527 115.171 115.700 -0.004 0.000 2.651 14 S HA 0.524 4.994 4.470 -0.000 0.000 0.291 14 S C -0.068 174.513 174.600 -0.031 0.000 1.141 14 S CA -0.576 57.612 58.200 -0.019 0.000 1.027 14 S CB 1.506 64.695 63.200 -0.017 0.000 1.043 14 S HN 0.712 nan 8.310 nan 0.000 0.530 15 V N 2.230 122.120 119.914 -0.041 0.000 2.540 15 V HA 0.378 4.498 4.120 -0.000 0.000 0.297 15 V C 1.462 177.528 176.094 -0.046 0.000 1.024 15 V CA 1.490 63.763 62.300 -0.044 0.000 1.105 15 V CB -0.247 31.548 31.823 -0.046 0.000 0.938 15 V HN 1.298 nan 8.190 nan 0.000 0.482 16 G N 3.639 112.405 108.800 -0.057 0.000 2.213 16 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.226 16 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.226 16 G C -0.010 174.849 174.900 -0.068 0.000 0.992 16 G CA -0.002 45.060 45.100 -0.063 0.000 0.632 16 G HN 0.653 nan 8.290 nan 0.000 0.511 17 D N 0.182 120.545 120.400 -0.062 0.000 2.361 17 D HA 0.424 5.063 4.640 -0.000 0.000 0.239 17 D C 0.836 177.083 176.300 -0.089 0.000 1.200 17 D CA -0.074 53.888 54.000 -0.063 0.000 0.915 17 D CB 0.577 41.349 40.800 -0.046 0.000 1.170 17 D HN 0.415 nan 8.370 nan 0.000 0.444 18 R N 0.728 121.174 120.500 -0.091 0.000 2.229 18 R HA 0.411 4.750 4.340 -0.000 0.000 0.328 18 R C -1.254 174.978 176.300 -0.114 0.000 1.009 18 R CA -0.524 55.504 56.100 -0.121 0.000 0.864 18 R CB 0.486 30.717 30.300 -0.115 0.000 1.085 18 R HN 0.121 nan 8.270 nan 0.000 0.453 19 V N 3.659 123.484 119.914 -0.148 0.000 2.483 19 V HA 0.391 4.511 4.120 -0.000 0.000 0.295 19 V C -0.248 175.743 176.094 -0.173 0.000 1.035 19 V CA -0.515 61.708 62.300 -0.129 0.000 0.896 19 V CB 2.055 33.810 31.823 -0.113 0.000 0.986 19 V HN 0.811 nan 8.190 nan 0.000 0.447 20 T N 5.962 120.443 114.554 -0.121 0.000 2.963 20 T HA 0.544 4.893 4.350 -0.000 0.000 0.328 20 T C -0.361 174.301 174.700 -0.064 0.000 1.048 20 T CA -0.116 61.910 62.100 -0.124 0.000 1.033 20 T CB 0.383 69.194 68.868 -0.096 0.000 1.010 20 T HN 0.365 nan 8.240 nan 0.000 0.469 21 I N 3.459 123.994 120.570 -0.059 0.000 2.440 21 I HA 0.462 4.632 4.170 -0.000 0.000 0.294 21 I C 0.933 177.097 176.117 0.077 0.000 0.995 21 I CA -0.633 60.680 61.300 0.022 0.000 1.306 21 I CB 1.594 39.621 38.000 0.045 0.000 1.407 21 I HN 0.537 nan 8.210 nan 0.000 0.501 22 T N 2.861 117.507 114.554 0.153 0.000 2.856 22 T HA 0.500 4.850 4.350 -0.000 0.000 0.283 22 T C -0.774 174.111 174.700 0.307 0.000 1.008 22 T CA -0.667 61.571 62.100 0.230 0.000 0.997 22 T CB 1.656 70.596 68.868 0.119 0.000 0.992 22 T HN 0.670 nan 8.240 nan 0.000 0.454 23 c N 2.905 121.752 118.600 0.411 0.000 2.493 23 c HA 0.837 5.406 4.570 -0.000 0.000 0.326 23 c C -0.788 173.436 174.090 0.223 0.000 1.200 23 c CA -0.233 56.252 56.329 0.260 0.000 1.739 23 c CB 1.199 43.807 42.510 0.164 0.000 2.300 23 c HN 1.164 nan 8.230 nan 0.000 0.500 24 Q N 2.875 122.742 119.800 0.112 0.000 2.315 24 Q HA 0.691 5.031 4.340 -0.000 0.000 0.273 24 Q C -1.298 174.757 176.000 0.093 0.000 1.053 24 Q CA -0.353 55.522 55.803 0.121 0.000 0.817 24 Q CB 1.954 30.724 28.738 0.054 0.000 1.326 24 Q HN 0.996 nan 8.270 nan 0.000 0.423 25 A N 1.564 124.461 122.820 0.128 0.000 2.325 25 A HA 0.480 4.800 4.320 -0.000 0.000 0.333 25 A C 0.665 178.288 177.584 0.065 0.000 1.155 25 A CA -0.061 52.030 52.037 0.090 0.000 0.814 25 A CB 1.173 20.244 19.000 0.118 0.000 1.206 25 A HN 0.966 nan 8.150 nan 0.000 0.482 26 S N 0.583 116.313 115.700 0.051 0.000 2.507 26 S HA 0.026 4.496 4.470 -0.000 0.000 0.235 26 S C 0.546 175.168 174.600 0.038 0.000 0.988 26 S CA 1.021 59.246 58.200 0.042 0.000 0.944 26 S CB -0.549 62.675 63.200 0.040 0.000 0.762 26 S HN 0.969 nan 8.310 nan 0.000 0.526 27 Q N -0.829 118.997 119.800 0.044 0.000 2.630 27 Q HA 0.369 4.709 4.340 -0.000 0.000 0.295 27 Q C -1.942 174.086 176.000 0.047 0.000 0.944 27 Q CA -1.073 54.753 55.803 0.038 0.000 0.766 27 Q CB 0.217 28.975 28.738 0.034 0.000 1.471 27 Q HN -0.007 nan 8.270 nan 0.000 0.416 28 D N 1.627 122.047 120.400 0.034 0.000 2.531 28 D HA 0.054 4.694 4.640 -0.000 0.000 0.239 28 D C 0.243 176.567 176.300 0.040 0.000 1.144 28 D CA 0.508 54.525 54.000 0.029 0.000 0.869 28 D CB 0.482 41.286 40.800 0.008 0.000 1.160 28 D HN 0.577 nan 8.370 nan 0.000 0.484 29 I N 0.880 121.482 120.570 0.053 0.000 3.426 29 I HA 0.241 4.410 4.170 -0.000 0.000 0.329 29 I C 1.013 177.052 176.117 -0.130 0.000 1.553 29 I CA -0.833 60.483 61.300 0.026 0.000 1.019 29 I CB 0.298 38.326 38.000 0.047 0.000 1.376 29 I HN 0.280 nan 8.210 nan 0.000 0.525 30 R N 2.575 122.972 120.500 -0.171 0.000 3.830 30 R HA -0.305 4.035 4.340 -0.000 0.000 0.431 30 R C 0.442 176.646 176.300 -0.159 0.000 0.243 30 R CA 2.372 58.287 56.100 -0.309 0.000 1.371 30 R CB -1.539 28.326 30.300 -0.725 0.000 0.946 30 R HN 0.769 nan 8.270 nan 0.000 0.585 31 N N 0.312 118.808 118.700 -0.341 0.000 2.299 31 N HA 0.024 4.763 4.740 -0.000 0.000 0.246 31 N C -0.745 174.761 175.510 -0.006 0.000 1.254 31 N CA -0.058 53.006 53.050 0.023 0.000 0.879 31 N CB 0.438 38.974 38.487 0.080 0.000 1.214 31 N HN 0.339 nan 8.380 nan 0.000 0.510 32 Y N 1.760 122.006 120.300 -0.089 0.000 2.603 32 Y HA 0.431 4.981 4.550 -0.000 0.000 0.341 32 Y C 0.110 175.556 175.900 -0.757 0.000 1.272 32 Y CA -0.928 56.926 58.100 -0.409 0.000 1.891 32 Y CB -0.519 37.731 38.460 -0.349 0.000 1.910 32 Y HN 0.178 nan 8.280 nan 0.000 0.432 33 L N 2.172 123.157 121.223 -0.397 0.000 2.505 33 L HA 0.560 4.900 4.340 -0.000 0.000 0.266 33 L C -1.486 175.221 176.870 -0.272 0.000 0.954 33 L CA -0.538 53.999 54.840 -0.506 0.000 0.852 33 L CB 1.480 42.948 42.059 -0.985 0.000 1.282 33 L HN 0.172 nan 8.230 nan 0.000 0.403 34 N N 3.067 121.638 118.700 -0.216 0.000 2.384 34 N HA 0.517 5.257 4.740 -0.000 0.000 0.301 34 N C -1.807 173.457 175.510 -0.409 0.000 1.133 34 N CA -0.205 52.748 53.050 -0.161 0.000 0.853 34 N CB 1.566 40.030 38.487 -0.038 0.000 1.241 34 N HN 0.467 nan 8.380 nan 0.000 0.502 35 W N 0.797 121.915 121.300 -0.304 0.000 2.587 35 W HA 0.458 5.118 4.660 -0.000 0.000 0.324 35 W C -0.696 175.531 176.519 -0.488 0.000 1.040 35 W CA -0.494 56.680 57.345 -0.286 0.000 1.222 35 W CB 0.871 30.156 29.460 -0.291 0.000 1.381 35 W HN 0.370 nan 8.180 nan 0.000 0.483 36 Y N 1.073 121.481 120.300 0.180 0.000 2.524 36 Y HA 0.423 4.973 4.550 -0.000 0.000 0.344 36 Y C -0.084 175.846 175.900 0.050 0.000 1.012 36 Y CA -1.356 56.805 58.100 0.101 0.000 1.068 36 Y CB 2.152 40.662 38.460 0.084 0.000 1.249 36 Y HN 0.278 nan 8.280 nan 0.000 0.468 37 Q N 2.566 122.420 119.800 0.091 0.000 2.330 37 Q HA 0.343 4.682 4.340 -0.000 0.000 0.269 37 Q C -1.660 174.277 176.000 -0.104 0.000 1.022 37 Q CA -0.807 54.873 55.803 -0.204 0.000 0.796 37 Q CB 1.885 30.462 28.738 -0.269 0.000 1.271 37 Q HN 0.811 nan 8.270 nan 0.000 0.450 38 Q N 4.042 123.765 119.800 -0.129 0.000 2.339 38 Q HA 0.344 4.684 4.340 -0.000 0.000 0.268 38 Q C -1.244 174.718 176.000 -0.064 0.000 1.027 38 Q CA -0.521 55.264 55.803 -0.030 0.000 0.759 38 Q CB 1.371 30.163 28.738 0.090 0.000 1.244 38 Q HN 0.505 nan 8.270 nan 0.000 0.464 39 K N 3.693 124.065 120.400 -0.047 0.000 2.154 39 K HA 0.385 4.704 4.320 -0.000 0.000 0.264 39 K C -2.405 174.194 176.600 -0.001 0.000 1.008 39 K CA -1.793 54.478 56.287 -0.026 0.000 0.937 39 K CB 0.475 32.967 32.500 -0.014 0.000 1.002 39 K HN 0.431 nan 8.250 nan 0.000 0.469 40 P HA -0.133 nan 4.420 nan 0.000 0.263 40 P C 0.766 178.074 177.300 0.014 0.000 1.175 40 P CA 1.095 64.207 63.100 0.020 0.000 0.761 40 P CB 0.376 32.092 31.700 0.026 0.000 0.794 41 G N 2.504 111.313 108.800 0.014 0.000 2.550 41 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.233 41 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.233 41 G C 0.357 175.257 174.900 -0.000 0.000 1.170 41 G CA 0.241 45.345 45.100 0.007 0.000 0.693 41 G HN 0.567 nan 8.290 nan 0.000 0.512 42 K N 1.113 121.512 120.400 -0.001 0.000 2.155 42 K HA 0.674 4.993 4.320 -0.000 0.000 0.237 42 K C 0.612 177.204 176.600 -0.012 0.000 1.040 42 K CA -0.058 56.225 56.287 -0.006 0.000 0.912 42 K CB 0.861 33.358 32.500 -0.004 0.000 1.137 42 K HN 0.596 nan 8.250 nan 0.000 0.498 43 A N 1.616 124.426 122.820 -0.016 0.000 2.293 43 A HA 0.425 4.744 4.320 -0.000 0.000 0.302 43 A C -2.310 175.264 177.584 -0.017 0.000 1.119 43 A CA -1.522 50.499 52.037 -0.027 0.000 0.823 43 A CB -0.128 18.854 19.000 -0.030 0.000 1.097 43 A HN 0.380 nan 8.150 nan 0.000 0.491 44 P HA 0.207 nan 4.420 nan 0.000 0.268 44 P C -0.610 176.725 177.300 0.059 0.000 1.205 44 P CA 0.004 63.112 63.100 0.013 0.000 0.771 44 P CB 0.453 32.124 31.700 -0.048 0.000 0.858 45 K N 2.527 122.982 120.400 0.092 0.000 2.259 45 K HA 0.464 4.784 4.320 -0.000 0.000 0.249 45 K C -0.921 175.778 176.600 0.164 0.000 0.942 45 K CA -1.032 55.313 56.287 0.096 0.000 0.816 45 K CB 0.984 33.502 32.500 0.029 0.000 1.155 45 K HN 0.267 nan 8.250 nan 0.000 0.428 46 L N 4.972 126.282 121.223 0.145 0.000 2.371 46 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 46 L C -0.164 176.688 176.870 -0.029 0.000 1.124 46 L CA 0.411 55.256 54.840 0.007 0.000 0.816 46 L CB 0.690 42.762 42.059 0.022 0.000 1.129 46 L HN 0.878 nan 8.230 nan 0.000 0.448 47 L N 4.257 125.437 121.223 -0.072 0.000 2.663 47 L HA 0.379 4.718 4.340 -0.000 0.000 0.218 47 L C -0.403 176.529 176.870 0.103 0.000 1.043 47 L CA -0.039 54.795 54.840 -0.010 0.000 0.876 47 L CB 0.403 42.414 42.059 -0.080 0.000 1.263 47 L HN 0.440 nan 8.230 nan 0.000 0.486 48 I N -0.029 120.613 120.570 0.120 0.000 2.534 48 I HA 0.241 4.411 4.170 -0.000 0.000 0.288 48 I C -1.012 175.202 176.117 0.162 0.000 1.077 48 I CA -0.518 60.884 61.300 0.170 0.000 1.051 48 I CB 1.901 40.078 38.000 0.294 0.000 1.234 48 I HN -0.028 nan 8.210 nan 0.000 0.425 49 Y N 1.934 122.281 120.300 0.079 0.000 2.446 49 Y HA 0.705 5.255 4.550 -0.000 0.000 0.338 49 Y C -0.131 175.858 175.900 0.149 0.000 1.055 49 Y CA -1.535 56.615 58.100 0.084 0.000 1.101 49 Y CB 0.912 39.405 38.460 0.056 0.000 1.221 49 Y HN 0.588 nan 8.280 nan 0.000 0.460 50 D N 2.243 122.810 120.400 0.279 0.000 2.735 50 D HA -0.153 4.486 4.640 -0.000 0.000 0.235 50 D C 0.957 177.327 176.300 0.117 0.000 1.175 50 D CA 1.818 55.949 54.000 0.217 0.000 0.683 50 D CB -1.102 39.872 40.800 0.290 0.000 1.008 50 D HN 1.304 nan 8.370 nan 0.000 0.416 51 A N -1.033 121.868 122.820 0.134 0.000 1.699 51 A HA -0.354 3.966 4.320 -0.000 0.000 0.227 51 A C 1.811 179.537 177.584 0.237 0.000 0.493 51 A CA 2.619 54.809 52.037 0.256 0.000 1.113 51 A CB -1.815 17.382 19.000 0.328 0.000 1.450 51 A HN 1.380 nan 8.150 nan 0.000 0.714 52 S N -0.986 114.771 115.700 0.095 0.000 2.787 52 S HA 0.287 4.757 4.470 -0.000 0.000 0.255 52 S C -0.022 174.541 174.600 -0.061 0.000 1.051 52 S CA 0.365 58.590 58.200 0.042 0.000 1.124 52 S CB -0.017 63.208 63.200 0.042 0.000 1.104 52 S HN 0.651 nan 8.310 nan 0.000 0.623 53 N N 3.020 121.588 118.700 -0.219 0.000 2.444 53 N HA 0.256 4.996 4.740 -0.000 0.000 0.271 53 N C -0.938 174.356 175.510 -0.359 0.000 1.069 53 N CA 0.116 52.912 53.050 -0.423 0.000 0.965 53 N CB 1.693 39.608 38.487 -0.954 0.000 1.092 53 N HN 0.306 nan 8.380 nan 0.000 0.476 54 S N 1.299 116.930 115.700 -0.114 0.000 2.489 54 S HA 0.043 4.513 4.470 -0.000 0.000 0.277 54 S C 0.189 174.885 174.600 0.160 0.000 1.230 54 S CA -0.624 57.600 58.200 0.040 0.000 1.053 54 S CB 0.455 63.696 63.200 0.069 0.000 0.955 54 S HN 0.494 nan 8.310 nan 0.000 0.488 55 E N 3.461 123.805 120.200 0.241 0.000 2.418 55 E HA 0.133 4.483 4.350 -0.000 0.000 0.261 55 E C -0.309 176.391 176.600 0.167 0.000 1.070 55 E CA 0.172 56.742 56.400 0.283 0.000 0.931 55 E CB 0.466 30.286 29.700 0.200 0.000 0.954 55 E HN 0.597 nan 8.360 nan 0.000 0.439 56 T N 3.155 117.787 114.554 0.131 0.000 2.888 56 T HA 0.414 4.764 4.350 -0.000 0.000 0.301 56 T C 1.023 175.767 174.700 0.073 0.000 1.001 56 T CA 0.506 62.660 62.100 0.090 0.000 1.147 56 T CB 0.527 69.434 68.868 0.065 0.000 0.931 56 T HN 0.808 nan 8.240 nan 0.000 0.541 57 G N 2.054 110.897 108.800 0.071 0.000 2.199 57 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.254 57 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.254 57 G C 0.244 175.194 174.900 0.084 0.000 0.982 57 G CA -0.121 45.019 45.100 0.066 0.000 0.632 57 G HN 0.774 nan 8.290 nan 0.000 0.529 58 V N 3.058 123.032 119.914 0.099 0.000 2.508 58 V HA 0.368 4.487 4.120 -0.000 0.000 0.281 58 V C -0.937 175.275 176.094 0.197 0.000 1.041 58 V CA -0.989 61.389 62.300 0.131 0.000 1.016 58 V CB 0.938 32.830 31.823 0.115 0.000 0.984 58 V HN 0.210 nan 8.190 nan 0.000 0.478 59 P HA -0.005 nan 4.420 nan 0.000 0.267 59 P C 0.946 178.367 177.300 0.202 0.000 1.195 59 P CA 0.232 63.480 63.100 0.246 0.000 0.773 59 P CB 0.404 32.295 31.700 0.318 0.000 0.837 60 S N 2.533 118.279 115.700 0.077 0.000 2.447 60 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 60 S C 1.481 176.053 174.600 -0.045 0.000 1.006 60 S CA 0.688 58.903 58.200 0.026 0.000 0.957 60 S CB -0.651 62.548 63.200 -0.001 0.000 0.773 60 S HN 0.595 nan 8.310 nan 0.000 0.507 61 R N -0.042 120.374 120.500 -0.140 0.000 2.280 61 R HA 0.143 4.483 4.340 -0.000 0.000 0.207 61 R C -0.528 175.494 176.300 -0.463 0.000 1.043 61 R CA 0.295 56.200 56.100 -0.325 0.000 1.006 61 R CB -0.558 29.484 30.300 -0.429 0.000 0.885 61 R HN 0.406 nan 8.270 nan 0.000 0.467 62 F N 2.059 121.941 119.950 -0.113 0.000 2.411 62 F HA 0.316 4.842 4.527 -0.000 0.000 0.350 62 F C 0.556 176.239 175.800 -0.196 0.000 1.114 62 F CA -0.440 57.444 58.000 -0.193 0.000 1.135 62 F CB 1.586 40.594 39.000 0.013 0.000 1.120 62 F HN 0.085 nan 8.300 nan 0.000 0.495 63 S N 1.619 117.201 115.700 -0.196 0.000 2.661 63 S HA 0.987 5.456 4.470 -0.000 0.000 0.285 63 S C -0.667 173.823 174.600 -0.184 0.000 1.138 63 S CA -0.750 57.368 58.200 -0.137 0.000 0.855 63 S CB 1.985 65.100 63.200 -0.142 0.000 1.136 63 S HN 0.954 nan 8.310 nan 0.000 0.484 64 G N 0.067 108.838 108.800 -0.047 0.000 2.719 64 G HA2 0.657 4.617 3.960 -0.000 0.000 0.298 64 G HA3 0.657 4.617 3.960 -0.000 0.000 0.298 64 G C -0.887 174.065 174.900 0.087 0.000 1.411 64 G CA -0.190 44.928 45.100 0.029 0.000 0.991 64 G HN 1.516 nan 8.290 nan 0.000 0.509 65 S N -0.174 115.606 115.700 0.133 0.000 2.697 65 S HA 0.990 5.459 4.470 -0.000 0.000 0.289 65 S C 0.069 174.789 174.600 0.201 0.000 1.149 65 S CA 0.134 58.409 58.200 0.125 0.000 0.850 65 S CB 1.914 65.134 63.200 0.033 0.000 1.151 65 S HN 2.715 nan 8.310 nan 0.000 0.491 66 G N -0.042 108.802 108.800 0.074 0.000 2.440 66 G HA2 0.463 4.423 3.960 -0.000 0.000 0.684 66 G HA3 0.463 4.423 3.960 -0.000 0.000 0.684 66 G C -0.622 174.125 174.900 -0.255 0.000 1.309 66 G CA -0.003 45.005 45.100 -0.154 0.000 0.931 66 G HN 2.444 nan 8.290 nan 0.000 0.612 67 S N -1.103 114.189 115.700 -0.680 0.000 2.586 67 S HA 0.929 5.399 4.470 -0.000 0.000 0.277 67 S C 0.850 175.161 174.600 -0.482 0.000 1.131 67 S CA 0.747 58.691 58.200 -0.427 0.000 0.848 67 S CB 1.252 64.372 63.200 -0.135 0.000 1.091 67 S HN 3.181 nan 8.310 nan 0.000 0.453 68 G N 2.354 111.030 108.800 -0.207 0.000 3.675 68 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.275 68 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.275 68 G C 0.393 175.266 174.900 -0.045 0.000 1.648 68 G CA 0.253 45.278 45.100 -0.125 0.000 1.093 68 G HN 0.965 nan 8.290 nan 0.000 0.617 69 R N 0.733 121.156 120.500 -0.129 0.000 2.521 69 R HA 0.277 4.617 4.340 -0.000 0.000 0.289 69 R C -0.892 175.396 176.300 -0.020 0.000 0.936 69 R CA 0.057 56.167 56.100 0.017 0.000 1.089 69 R CB 1.096 31.402 30.300 0.010 0.000 1.348 69 R HN 0.388 nan 8.270 nan 0.000 0.536 70 D N 0.235 120.423 120.400 -0.353 0.000 2.629 70 D HA 0.344 4.984 4.640 -0.000 0.000 0.250 70 D C -0.885 175.089 176.300 -0.543 0.000 1.126 70 D CA -0.068 53.779 54.000 -0.255 0.000 0.852 70 D CB 1.698 42.401 40.800 -0.162 0.000 1.335 70 D HN -0.181 nan 8.370 nan 0.000 0.518 71 F N -0.041 119.979 119.950 0.117 0.000 2.613 71 F HA 0.492 5.019 4.527 -0.000 0.000 0.314 71 F C 0.314 176.282 175.800 0.281 0.000 1.075 71 F CA -0.581 57.548 58.000 0.215 0.000 0.945 71 F CB 2.433 41.608 39.000 0.292 0.000 1.310 71 F HN -0.085 nan 8.300 nan 0.000 0.467 72 T N 1.775 116.594 114.554 0.441 0.000 2.916 72 T HA 0.452 4.802 4.350 -0.000 0.000 0.298 72 T C -1.802 172.892 174.700 -0.010 0.000 1.031 72 T CA -0.495 61.723 62.100 0.196 0.000 0.993 72 T CB 1.435 70.336 68.868 0.055 0.000 1.045 72 T HN 0.404 nan 8.240 nan 0.000 0.454 73 F N 2.304 121.915 119.950 -0.565 0.000 2.480 73 F HA 0.723 5.249 4.527 -0.000 0.000 0.329 73 F C -0.482 175.028 175.800 -0.484 0.000 1.091 73 F CA -0.272 57.193 58.000 -0.893 0.000 0.972 73 F CB 1.726 39.608 39.000 -1.862 0.000 1.150 73 F HN 0.466 nan 8.300 nan 0.000 0.467 74 T N 7.066 120.935 114.554 -1.141 0.000 2.928 74 T HA 0.511 4.861 4.350 -0.000 0.000 0.296 74 T C -0.664 173.516 174.700 -0.867 0.000 1.000 74 T CA -0.443 61.196 62.100 -0.767 0.000 0.989 74 T CB 1.212 69.821 68.868 -0.432 0.000 1.005 74 T HN 0.427 nan 8.240 nan 0.000 0.442 75 I N 2.906 123.091 120.570 -0.641 0.000 2.312 75 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 75 I C 1.647 177.531 176.117 -0.389 0.000 1.008 75 I CA -0.571 60.392 61.300 -0.562 0.000 1.226 75 I CB 1.690 39.415 38.000 -0.460 0.000 1.371 75 I HN 0.789 nan 8.210 nan 0.000 0.468 76 S N 3.122 118.605 115.700 -0.362 0.000 2.355 76 S HA -0.087 4.383 4.470 -0.000 0.000 0.222 76 S C 1.042 175.519 174.600 -0.203 0.000 1.031 76 S CA 0.453 58.504 58.200 -0.247 0.000 0.993 76 S CB 0.011 63.085 63.200 -0.211 0.000 0.859 76 S HN 0.577 nan 8.310 nan 0.000 0.453 77 S N 1.167 116.736 115.700 -0.219 0.000 2.653 77 S HA 0.518 4.988 4.470 -0.000 0.000 0.272 77 S C -0.763 173.733 174.600 -0.172 0.000 1.221 77 S CA -0.875 57.226 58.200 -0.165 0.000 1.149 77 S CB 0.317 63.438 63.200 -0.131 0.000 1.029 77 S HN 0.456 nan 8.310 nan 0.000 0.481 78 L N 5.432 126.570 121.223 -0.142 0.000 2.513 78 L HA 0.328 4.668 4.340 -0.000 0.000 0.272 78 L C 0.006 176.834 176.870 -0.071 0.000 1.187 78 L CA 1.129 55.903 54.840 -0.109 0.000 0.895 78 L CB 0.404 42.421 42.059 -0.071 0.000 1.147 78 L HN 0.608 nan 8.230 nan 0.000 0.483 79 Q N 5.980 125.751 119.800 -0.049 0.000 2.297 79 Q HA 0.407 4.747 4.340 -0.000 0.000 0.269 79 Q C -1.875 174.131 176.000 0.009 0.000 1.051 79 Q CA -1.927 53.863 55.803 -0.022 0.000 0.869 79 Q CB 0.971 29.701 28.738 -0.014 0.000 1.346 79 Q HN 0.385 nan 8.270 nan 0.000 0.457 80 P HA -0.191 nan 4.420 nan 0.000 0.216 80 P C 0.944 178.258 177.300 0.023 0.000 1.150 80 P CA 1.422 64.519 63.100 -0.005 0.000 0.837 80 P CB 0.279 31.965 31.700 -0.023 0.000 0.786 81 E N -0.463 119.763 120.200 0.044 0.000 2.418 81 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 81 E C 0.499 177.177 176.600 0.130 0.000 1.026 81 E CA 1.011 57.453 56.400 0.071 0.000 0.862 81 E CB -0.926 28.819 29.700 0.075 0.000 0.799 81 E HN 0.261 nan 8.360 nan 0.000 0.518 82 D N 1.243 121.743 120.400 0.167 0.000 2.363 82 D HA 0.022 4.662 4.640 -0.000 0.000 0.226 82 D C 0.186 176.665 176.300 0.299 0.000 1.020 82 D CA 0.111 54.292 54.000 0.302 0.000 0.892 82 D CB 0.177 41.152 40.800 0.291 0.000 0.900 82 D HN -0.008 nan 8.370 nan 0.000 0.531 83 V N 1.200 121.216 119.914 0.171 0.000 2.434 83 V HA 0.366 4.486 4.120 -0.000 0.000 0.281 83 V C 0.639 176.797 176.094 0.106 0.000 1.005 83 V CA 0.306 62.691 62.300 0.142 0.000 1.089 83 V CB -0.162 31.699 31.823 0.062 0.000 0.978 83 V HN 0.266 nan 8.190 nan 0.000 0.474 84 A N 4.711 127.601 122.820 0.116 0.000 2.438 84 A HA 0.741 5.061 4.320 -0.000 0.000 0.301 84 A C -0.481 177.054 177.584 -0.082 0.000 1.101 84 A CA -0.624 51.376 52.037 -0.061 0.000 0.621 84 A CB 1.219 20.059 19.000 -0.266 0.000 1.350 84 A HN 0.483 nan 8.150 nan 0.000 0.496 85 T N 1.105 115.542 114.554 -0.194 0.000 2.771 85 T HA 0.615 4.965 4.350 -0.000 0.000 0.281 85 T C -1.424 173.065 174.700 -0.351 0.000 0.982 85 T CA 0.305 62.306 62.100 -0.165 0.000 0.978 85 T CB 0.216 69.008 68.868 -0.127 0.000 0.930 85 T HN 0.343 nan 8.240 nan 0.000 0.447 86 Y N 1.975 122.191 120.300 -0.139 0.000 2.331 86 Y HA 0.519 5.069 4.550 -0.000 0.000 0.338 86 Y C -0.412 175.415 175.900 -0.122 0.000 0.992 86 Y CA -0.995 57.066 58.100 -0.065 0.000 1.121 86 Y CB 1.030 39.459 38.460 -0.052 0.000 1.184 86 Y HN 0.579 nan 8.280 nan 0.000 0.469 87 Y N 2.018 122.487 120.300 0.281 0.000 2.409 87 Y HA 0.511 5.061 4.550 -0.000 0.000 0.339 87 Y C 0.211 176.200 175.900 0.148 0.000 1.033 87 Y CA -1.301 56.928 58.100 0.215 0.000 1.094 87 Y CB 1.394 39.927 38.460 0.121 0.000 1.210 87 Y HN 0.756 nan 8.280 nan 0.000 0.456 88 c N 2.744 121.363 118.600 0.032 0.000 2.365 88 c HA 0.810 5.380 4.570 -0.000 0.000 0.349 88 c C -0.690 173.283 174.090 -0.194 0.000 1.191 88 c CA -0.434 55.578 56.329 -0.529 0.000 2.114 88 c CB 1.235 43.023 42.510 -1.204 0.000 2.367 88 c HN 0.918 nan 8.230 nan 0.000 0.530 89 Q N 1.948 121.610 119.800 -0.230 0.000 2.268 89 Q HA 0.411 4.750 4.340 -0.000 0.000 0.266 89 Q C -1.402 174.520 176.000 -0.130 0.000 1.006 89 Q CA -0.104 55.658 55.803 -0.068 0.000 0.824 89 Q CB 2.067 30.871 28.738 0.110 0.000 1.306 89 Q HN 0.959 nan 8.270 nan 0.000 0.424 90 Q N 1.864 121.586 119.800 -0.129 0.000 2.259 90 Q HA 0.325 4.665 4.340 -0.000 0.000 0.249 90 Q C -0.800 175.173 176.000 -0.045 0.000 0.914 90 Q CA 0.050 55.751 55.803 -0.170 0.000 0.904 90 Q CB 0.733 29.393 28.738 -0.130 0.000 1.213 90 Q HN 0.734 nan 8.270 nan 0.000 0.428 91 H N -0.145 118.941 119.070 0.025 0.000 2.676 91 H HA 0.265 4.821 4.556 -0.000 0.000 0.238 91 H C 0.409 175.755 175.328 0.030 0.000 1.276 91 H CA -0.501 55.556 56.048 0.017 0.000 0.983 91 H CB 0.351 30.110 29.762 -0.005 0.000 2.000 91 H HN 0.722 nan 8.280 nan 0.000 0.584 92 Q N 1.012 120.866 119.800 0.091 0.000 2.172 92 Q HA 0.025 4.365 4.340 -0.000 0.000 0.200 92 Q C -0.223 175.838 176.000 0.102 0.000 0.964 92 Q CA 1.217 57.132 55.803 0.187 0.000 0.855 92 Q CB 0.417 29.271 28.738 0.192 0.000 0.918 92 Q HN 0.492 nan 8.270 nan 0.000 0.444 93 N N -1.541 117.202 118.700 0.072 0.000 3.049 93 N HA 0.136 4.876 4.740 -0.000 0.000 0.244 93 N C -1.795 173.736 175.510 0.034 0.000 1.203 93 N CA -0.053 53.024 53.050 0.045 0.000 0.945 93 N CB 1.461 39.972 38.487 0.041 0.000 1.616 93 N HN 0.037 nan 8.380 nan 0.000 0.505 94 V N 0.724 120.650 119.914 0.020 0.000 2.572 94 V HA 0.507 4.626 4.120 -0.000 0.000 0.291 94 V C -0.099 175.999 176.094 0.007 0.000 1.039 94 V CA -0.084 62.222 62.300 0.010 0.000 1.055 94 V CB 0.164 31.986 31.823 -0.002 0.000 0.969 94 V HN 0.435 nan 8.190 nan 0.000 0.482 95 L N 5.954 127.174 121.223 -0.005 0.000 2.325 95 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 95 L C 0.316 177.175 176.870 -0.018 0.000 1.004 95 L CA -0.331 54.509 54.840 -0.001 0.000 0.823 95 L CB 1.961 44.017 42.059 -0.005 0.000 1.236 95 L HN 0.982 nan 8.230 nan 0.000 0.415 96 T N -1.220 113.328 114.554 -0.010 0.000 2.912 96 T HA 0.806 5.156 4.350 -0.000 0.000 0.288 96 T C 0.007 174.705 174.700 -0.004 0.000 1.030 96 T CA -0.604 61.491 62.100 -0.009 0.000 1.020 96 T CB 2.361 71.234 68.868 0.008 0.000 1.056 96 T HN 0.642 nan 8.240 nan 0.000 0.480 97 T N -1.074 113.491 114.554 0.018 0.000 2.645 97 T HA 0.663 5.013 4.350 -0.000 0.000 0.273 97 T C -1.155 173.650 174.700 0.174 0.000 0.960 97 T CA -1.066 61.080 62.100 0.076 0.000 1.051 97 T CB 1.066 69.983 68.868 0.081 0.000 1.366 97 T HN 0.667 nan 8.240 nan 0.000 0.536 98 F N 1.321 121.326 119.950 0.091 0.000 2.385 98 F HA 0.600 5.127 4.527 -0.000 0.000 0.360 98 F C 0.905 176.803 175.800 0.163 0.000 1.122 98 F CA -0.680 57.380 58.000 0.100 0.000 1.090 98 F CB 0.587 39.638 39.000 0.085 0.000 1.150 98 F HN 0.924 nan 8.300 nan 0.000 0.472 99 G N 3.993 112.549 108.800 -0.406 0.000 2.195 99 G HA2 0.347 4.307 3.960 -0.000 0.000 0.264 99 G HA3 0.347 4.307 3.960 -0.000 0.000 0.264 99 G C 0.907 175.530 174.900 -0.461 0.000 1.148 99 G CA 0.413 45.309 45.100 -0.340 0.000 1.023 99 G HN 1.654 nan 8.290 nan 0.000 0.429 100 G N 1.620 110.408 108.800 -0.020 0.000 2.284 100 G HA2 0.112 4.072 3.960 -0.000 0.000 0.230 100 G HA3 0.112 4.072 3.960 -0.000 0.000 0.230 100 G C 1.612 176.446 174.900 -0.110 0.000 1.021 100 G CA 0.792 45.894 45.100 0.003 0.000 0.619 100 G HN 2.645 nan 8.290 nan 0.000 0.510 101 G N -1.072 107.691 108.800 -0.062 0.000 2.550 101 G HA2 0.117 4.076 3.960 -0.000 0.000 0.277 101 G HA3 0.117 4.076 3.960 -0.000 0.000 0.277 101 G C 0.019 175.020 174.900 0.169 0.000 1.190 101 G CA 0.926 46.003 45.100 -0.037 0.000 0.971 101 G HN 1.782 nan 8.290 nan 0.000 0.559 102 T N 0.855 115.423 114.554 0.023 0.000 2.937 102 T HA 0.538 4.887 4.350 -0.000 0.000 0.297 102 T C -0.203 174.577 174.700 0.133 0.000 0.991 102 T CA -0.358 61.827 62.100 0.141 0.000 0.990 102 T CB 1.769 70.752 68.868 0.191 0.000 0.991 102 T HN 0.689 nan 8.240 nan 0.000 0.440 103 K N 3.016 123.490 120.400 0.123 0.000 2.227 103 K HA 0.580 4.900 4.320 -0.000 0.000 0.280 103 K C -0.939 175.766 176.600 0.174 0.000 1.041 103 K CA -0.509 55.857 56.287 0.133 0.000 0.905 103 K CB 0.659 33.220 32.500 0.103 0.000 1.068 103 K HN 0.330 nan 8.250 nan 0.000 0.470 104 V N 4.728 124.779 119.914 0.228 0.000 2.357 104 V HA 0.279 4.399 4.120 -0.000 0.000 0.284 104 V C -0.634 175.569 176.094 0.181 0.000 1.018 104 V CA -0.669 61.760 62.300 0.216 0.000 0.841 104 V CB 1.359 33.361 31.823 0.298 0.000 0.991 104 V HN 0.856 nan 8.190 nan 0.000 0.437 105 E N 4.206 124.497 120.200 0.151 0.000 2.244 105 E HA 0.586 4.936 4.350 -0.000 0.000 0.266 105 E C -1.049 175.624 176.600 0.123 0.000 0.914 105 E CA -0.885 55.606 56.400 0.153 0.000 0.794 105 E CB 2.412 32.232 29.700 0.201 0.000 1.210 105 E HN 0.405 nan 8.360 nan 0.000 0.414 106 I N 1.858 122.484 120.570 0.095 0.000 2.440 106 I HA 0.217 4.387 4.170 -0.000 0.000 0.294 106 I C 0.087 176.229 176.117 0.043 0.000 0.995 106 I CA -0.369 60.950 61.300 0.032 0.000 1.306 106 I CB 1.039 39.012 38.000 -0.044 0.000 1.407 106 I HN 0.408 nan 8.210 nan 0.000 0.501 107 K N 7.190 127.597 120.400 0.012 0.000 2.265 107 K HA 0.517 4.836 4.320 -0.000 0.000 0.267 107 K C -0.526 175.981 176.600 -0.154 0.000 0.994 107 K CA -0.560 55.738 56.287 0.018 0.000 0.860 107 K CB 1.449 34.018 32.500 0.115 0.000 1.099 107 K HN 0.777 nan 8.250 nan 0.000 0.448 108 R N 0.559 120.797 120.500 -0.436 0.000 2.922 108 R HA 0.409 4.749 4.340 -0.000 0.000 0.256 108 R C -0.648 175.541 176.300 -0.185 0.000 1.138 108 R CA -0.899 54.995 56.100 -0.343 0.000 0.995 108 R CB 0.366 30.396 30.300 -0.451 0.000 1.226 108 R HN 0.514 nan 8.270 nan 0.000 0.481 109 T N -0.793 113.719 114.554 -0.070 0.000 2.932 109 T HA 0.170 4.519 4.350 -0.000 0.000 0.312 109 T C 0.743 175.535 174.700 0.153 0.000 1.071 109 T CA -0.768 61.361 62.100 0.048 0.000 1.128 109 T CB 0.738 69.627 68.868 0.035 0.000 0.984 109 T HN 0.309 nan 8.240 nan 0.000 0.549 110 V N 2.071 122.123 119.914 0.230 0.000 2.788 110 V HA 0.404 4.524 4.120 -0.000 0.000 0.307 110 V C 0.792 177.046 176.094 0.266 0.000 1.069 110 V CA 0.319 62.808 62.300 0.315 0.000 1.173 110 V CB -0.120 31.831 31.823 0.213 0.000 0.925 110 V HN 1.265 nan 8.190 nan 0.000 0.492 111 A N 4.430 127.460 122.820 0.349 0.000 2.359 111 A HA 0.833 5.152 4.320 -0.000 0.000 0.303 111 A C -0.075 177.637 177.584 0.213 0.000 1.066 111 A CA -0.228 51.957 52.037 0.247 0.000 0.730 111 A CB 1.384 20.521 19.000 0.228 0.000 1.211 111 A HN 1.332 nan 8.150 nan 0.000 0.439 112 A N 3.546 126.439 122.820 0.122 0.000 2.401 112 A HA 0.694 5.014 4.320 -0.000 0.000 0.259 112 A C -2.537 175.040 177.584 -0.012 0.000 1.103 112 A CA -1.274 50.781 52.037 0.031 0.000 0.789 112 A CB -0.388 18.630 19.000 0.030 0.000 1.035 112 A HN 0.532 nan 8.150 nan 0.000 0.491 113 P HA 0.225 nan 4.420 nan 0.000 0.276 113 P C -0.428 176.820 177.300 -0.088 0.000 1.230 113 P CA -0.146 62.917 63.100 -0.060 0.000 0.776 113 P CB 1.011 32.530 31.700 -0.302 0.000 0.888 114 S N 1.716 117.385 115.700 -0.053 0.000 2.430 114 S HA 0.392 4.862 4.470 -0.000 0.000 0.289 114 S C 0.100 174.454 174.600 -0.411 0.000 1.143 114 S CA -0.713 57.358 58.200 -0.215 0.000 1.067 114 S CB 0.065 63.189 63.200 -0.126 0.000 0.964 114 S HN 0.160 nan 8.310 nan 0.000 0.485 115 V N 4.022 123.614 119.914 -0.538 0.000 2.567 115 V HA 0.582 4.702 4.120 -0.000 0.000 0.289 115 V C -0.658 174.962 176.094 -0.789 0.000 1.049 115 V CA -0.500 61.518 62.300 -0.471 0.000 0.969 115 V CB 0.366 32.009 31.823 -0.299 0.000 0.995 115 V HN 0.846 nan 8.190 nan 0.000 0.471 116 F N 3.785 123.664 119.950 -0.118 0.000 2.588 116 F HA 0.652 5.179 4.527 -0.000 0.000 0.310 116 F C -0.255 175.331 175.800 -0.358 0.000 1.082 116 F CA -0.603 57.244 58.000 -0.255 0.000 0.929 116 F CB 1.883 40.692 39.000 -0.318 0.000 1.254 116 F HN 0.297 nan 8.300 nan 0.000 0.455 117 I N 2.324 122.759 120.570 -0.225 0.000 2.569 117 I HA 0.614 4.784 4.170 -0.000 0.000 0.296 117 I C -1.750 174.173 176.117 -0.322 0.000 1.028 117 I CA -0.694 60.533 61.300 -0.122 0.000 1.082 117 I CB 1.390 39.492 38.000 0.169 0.000 1.264 117 I HN 0.426 nan 8.210 nan 0.000 0.429 118 F N 6.977 127.096 119.950 0.282 0.000 2.518 118 F HA 0.590 5.117 4.527 -0.000 0.000 0.323 118 F C -2.348 173.501 175.800 0.082 0.000 1.129 118 F CA -2.362 55.712 58.000 0.123 0.000 0.920 118 F CB 1.340 40.389 39.000 0.082 0.000 1.160 118 F HN 0.236 nan 8.300 nan 0.000 0.440 119 P HA 0.359 nan 4.420 nan 0.000 0.278 119 P C -2.656 174.581 177.300 -0.105 0.000 1.266 119 P CA -1.649 61.308 63.100 -0.238 0.000 0.807 119 P CB 0.159 31.387 31.700 -0.786 0.000 1.094 120 P HA 0.099 nan 4.420 nan 0.000 0.271 120 P C -0.369 176.837 177.300 -0.156 0.000 1.218 120 P CA -0.088 62.878 63.100 -0.223 0.000 0.780 120 P CB 0.105 31.535 31.700 -0.451 0.000 0.901 121 S N 0.576 116.201 115.700 -0.124 0.000 2.565 121 S HA 0.118 4.588 4.470 -0.000 0.000 0.276 121 S C 0.632 175.185 174.600 -0.079 0.000 1.326 121 S CA -0.447 57.698 58.200 -0.091 0.000 1.045 121 S CB 0.480 63.630 63.200 -0.083 0.000 0.918 121 S HN 0.289 nan 8.310 nan 0.000 0.505 122 D N 1.423 121.792 120.400 -0.052 0.000 2.190 122 D HA -0.165 4.474 4.640 -0.000 0.000 0.200 122 D C 1.649 177.928 176.300 -0.036 0.000 0.992 122 D CA 1.624 55.605 54.000 -0.032 0.000 0.854 122 D CB -0.206 40.585 40.800 -0.016 0.000 0.936 122 D HN 0.895 nan 8.370 nan 0.000 0.462 123 E N 0.186 120.360 120.200 -0.043 0.000 2.085 123 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 123 E C 1.978 178.550 176.600 -0.047 0.000 0.994 123 E CA 1.069 57.445 56.400 -0.040 0.000 0.801 123 E CB 0.041 29.715 29.700 -0.043 0.000 0.743 123 E HN 0.309 nan 8.360 nan 0.000 0.453 124 Q N 0.124 119.886 119.800 -0.064 0.000 2.137 124 Q HA -0.089 4.251 4.340 -0.000 0.000 0.198 124 Q C 2.326 178.281 176.000 -0.074 0.000 0.960 124 Q CA 0.613 56.372 55.803 -0.073 0.000 0.847 124 Q CB 0.049 28.730 28.738 -0.096 0.000 0.915 124 Q HN 0.364 nan 8.270 nan 0.000 0.448 125 L N 0.660 121.835 121.223 -0.081 0.000 2.265 125 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 125 L C 2.240 179.094 176.870 -0.026 0.000 1.117 125 L CA 1.103 55.905 54.840 -0.063 0.000 0.782 125 L CB -0.227 41.807 42.059 -0.043 0.000 0.914 125 L HN 0.176 nan 8.230 nan 0.000 0.441 126 K N -0.068 120.318 120.400 -0.024 0.000 2.147 126 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 126 K C 1.948 178.539 176.600 -0.015 0.000 1.049 126 K CA 1.630 57.909 56.287 -0.014 0.000 0.936 126 K CB -0.092 32.399 32.500 -0.015 0.000 0.722 126 K HN 0.341 nan 8.250 nan 0.000 0.446 127 S N -0.643 115.043 115.700 -0.023 0.000 2.605 127 S HA 0.191 4.661 4.470 -0.000 0.000 0.217 127 S C 1.048 175.635 174.600 -0.021 0.000 0.958 127 S CA 0.066 58.253 58.200 -0.022 0.000 0.919 127 S CB 0.549 63.733 63.200 -0.026 0.000 0.780 127 S HN 0.402 nan 8.310 nan 0.000 0.507 128 G N 0.157 108.945 108.800 -0.019 0.000 2.142 128 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.225 128 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.225 128 G C -0.040 174.847 174.900 -0.022 0.000 1.015 128 G CA -0.014 45.079 45.100 -0.012 0.000 0.716 128 G HN 0.666 nan 8.290 nan 0.000 0.508 129 T N -0.515 114.010 114.554 -0.048 0.000 3.041 129 T HA 0.720 5.070 4.350 -0.000 0.000 0.321 129 T C -0.327 174.291 174.700 -0.137 0.000 1.184 129 T CA 0.331 62.389 62.100 -0.070 0.000 1.050 129 T CB 1.890 70.723 68.868 -0.059 0.000 1.159 129 T HN 1.591 nan 8.240 nan 0.000 0.469 130 A N 2.018 124.724 122.820 -0.190 0.000 2.304 130 A HA 0.745 5.065 4.320 -0.000 0.000 0.314 130 A C -0.100 177.313 177.584 -0.285 0.000 1.187 130 A CA -0.632 51.188 52.037 -0.362 0.000 0.810 130 A CB 0.870 19.445 19.000 -0.709 0.000 1.183 130 A HN 0.629 nan 8.150 nan 0.000 0.487 131 S N 1.675 117.228 115.700 -0.246 0.000 2.461 131 S HA 0.418 4.888 4.470 -0.000 0.000 0.322 131 S C -0.190 174.316 174.600 -0.157 0.000 1.063 131 S CA -0.383 57.713 58.200 -0.174 0.000 1.120 131 S CB 0.781 63.919 63.200 -0.104 0.000 0.968 131 S HN 0.553 nan 8.310 nan 0.000 0.467 132 V N 4.788 124.585 119.914 -0.196 0.000 2.406 132 V HA 0.402 4.522 4.120 -0.000 0.000 0.272 132 V C -0.008 176.116 176.094 0.049 0.000 1.043 132 V CA -0.502 61.749 62.300 -0.081 0.000 0.915 132 V CB 1.267 32.959 31.823 -0.219 0.000 0.988 132 V HN 0.575 nan 8.190 nan 0.000 0.466 133 V N 4.515 124.630 119.914 0.334 0.000 2.495 133 V HA 0.397 4.517 4.120 -0.000 0.000 0.298 133 V C -0.169 176.290 176.094 0.609 0.000 1.031 133 V CA -0.500 62.077 62.300 0.462 0.000 0.871 133 V CB 1.845 33.886 31.823 0.363 0.000 0.988 133 V HN 1.000 nan 8.190 nan 0.000 0.432 134 c N 6.781 125.729 118.600 0.580 0.000 2.382 134 c HA 0.839 5.409 4.570 -0.000 0.000 0.327 134 c C -0.536 173.702 174.090 0.246 0.000 1.250 134 c CA -0.569 55.929 56.329 0.282 0.000 1.707 134 c CB 0.608 43.072 42.510 -0.076 0.000 2.272 134 c HN 0.842 nan 8.230 nan 0.000 0.506 135 L N 6.412 127.766 121.223 0.219 0.000 2.362 135 L HA 0.815 5.155 4.340 -0.000 0.000 0.275 135 L C -1.454 175.538 176.870 0.203 0.000 0.998 135 L CA -0.193 54.811 54.840 0.274 0.000 0.820 135 L CB 1.521 43.834 42.059 0.422 0.000 1.270 135 L HN 0.571 nan 8.230 nan 0.000 0.415 136 L N 5.025 126.374 121.223 0.209 0.000 2.318 136 L HA 0.531 4.870 4.340 -0.000 0.000 0.277 136 L C -0.447 176.639 176.870 0.359 0.000 1.008 136 L CA -0.138 54.809 54.840 0.177 0.000 0.846 136 L CB 1.044 43.127 42.059 0.040 0.000 1.220 136 L HN 0.601 nan 8.230 nan 0.000 0.423 137 N N 2.744 121.624 118.700 0.300 0.000 2.419 137 N HA 0.296 5.036 4.740 -0.000 0.000 0.277 137 N C -0.552 175.106 175.510 0.246 0.000 1.006 137 N CA -0.329 52.896 53.050 0.291 0.000 0.923 137 N CB 0.472 39.160 38.487 0.335 0.000 1.140 137 N HN 0.511 nan 8.380 nan 0.000 0.488 138 N N 1.575 120.360 118.700 0.141 0.000 2.573 138 N HA -0.228 4.511 4.740 -0.000 0.000 0.280 138 N C -1.368 174.213 175.510 0.117 0.000 1.187 138 N CA 0.731 53.811 53.050 0.050 0.000 0.717 138 N CB -1.238 37.286 38.487 0.061 0.000 0.899 138 N HN 0.457 nan 8.380 nan 0.000 0.546 139 F N -0.821 119.178 119.950 0.081 0.000 2.654 139 F HA 0.866 5.393 4.527 -0.000 0.000 0.334 139 F C -0.599 175.368 175.800 0.278 0.000 1.078 139 F CA -1.358 56.666 58.000 0.040 0.000 0.986 139 F CB 1.343 40.189 39.000 -0.256 0.000 1.362 139 F HN 0.056 nan 8.300 nan 0.000 0.498 140 Y N 0.908 121.470 120.300 0.437 0.000 2.474 140 Y HA 0.541 5.091 4.550 -0.000 0.000 0.326 140 Y C -3.104 173.119 175.900 0.539 0.000 1.160 140 Y CA -2.121 56.255 58.100 0.460 0.000 1.056 140 Y CB 2.391 41.014 38.460 0.271 0.000 1.330 140 Y HN 0.436 nan 8.280 nan 0.000 0.447 141 P HA 0.266 nan 4.420 nan 0.000 0.289 141 P C 0.244 177.525 177.300 -0.031 0.000 1.299 141 P CA -0.234 62.405 63.100 -0.769 0.000 0.766 141 P CB 0.780 32.066 31.700 -0.689 0.000 1.226 142 R N -0.144 120.147 120.500 -0.348 0.000 2.096 142 R HA -0.113 4.226 4.340 -0.000 0.000 0.235 142 R C -0.118 176.223 176.300 0.068 0.000 1.127 142 R CA 1.271 57.166 56.100 -0.341 0.000 0.968 142 R CB -0.477 29.338 30.300 -0.808 0.000 0.861 142 R HN 0.452 nan 8.270 nan 0.000 0.440 143 E N 0.399 120.570 120.200 -0.048 0.000 2.465 143 E HA 0.221 4.571 4.350 -0.000 0.000 0.260 143 E C -0.903 175.692 176.600 -0.007 0.000 0.980 143 E CA 0.766 57.137 56.400 -0.048 0.000 0.927 143 E CB 1.225 30.857 29.700 -0.114 0.000 0.934 143 E HN 0.431 nan 8.360 nan 0.000 0.459 144 A N 3.324 126.128 122.820 -0.027 0.000 2.577 144 A HA 0.494 4.814 4.320 -0.000 0.000 0.297 144 A C -1.234 176.302 177.584 -0.079 0.000 1.060 144 A CA -1.073 50.921 52.037 -0.071 0.000 0.697 144 A CB 1.196 20.067 19.000 -0.215 0.000 1.281 144 A HN 0.456 nan 8.150 nan 0.000 0.402 145 K N 1.188 121.531 120.400 -0.094 0.000 2.235 145 K HA 0.628 4.948 4.320 -0.000 0.000 0.266 145 K C -1.027 175.501 176.600 -0.120 0.000 0.980 145 K CA -0.612 55.625 56.287 -0.085 0.000 0.849 145 K CB 2.254 34.709 32.500 -0.074 0.000 1.098 145 K HN 0.358 nan 8.250 nan 0.000 0.445 146 V N 2.899 122.743 119.914 -0.117 0.000 2.459 146 V HA 0.284 4.403 4.120 -0.000 0.000 0.295 146 V C -0.691 175.287 176.094 -0.193 0.000 1.029 146 V CA -0.675 61.507 62.300 -0.197 0.000 0.874 146 V CB 1.554 33.255 31.823 -0.204 0.000 0.985 146 V HN 0.660 nan 8.190 nan 0.000 0.438 147 Q N 3.466 123.102 119.800 -0.272 0.000 2.292 147 Q HA 0.439 4.779 4.340 -0.000 0.000 0.270 147 Q C -1.736 174.133 176.000 -0.219 0.000 1.024 147 Q CA -0.300 55.405 55.803 -0.164 0.000 0.768 147 Q CB 1.426 30.109 28.738 -0.092 0.000 1.250 147 Q HN 0.649 nan 8.270 nan 0.000 0.447 148 W N 3.405 124.708 121.300 0.005 0.000 2.376 148 W HA 0.575 5.235 4.660 0.000 0.000 0.322 148 W C -0.089 176.423 176.519 -0.010 0.000 1.160 148 W CA -0.471 56.883 57.345 0.015 0.000 1.218 148 W CB 1.309 30.796 29.460 0.045 0.000 1.205 148 W HN 0.337 nan 8.180 nan 0.000 0.559 149 K N 2.396 122.955 120.400 0.264 0.000 2.507 149 K HA 0.479 4.798 4.320 -0.000 0.000 0.251 149 K C -1.226 175.383 176.600 0.016 0.000 0.943 149 K CA -1.085 55.255 56.287 0.088 0.000 0.794 149 K CB 2.183 34.686 32.500 0.005 0.000 1.188 149 K HN 0.314 nan 8.250 nan 0.000 0.428 150 V N -0.591 119.257 119.914 -0.111 0.000 2.357 150 V HA 0.391 4.511 4.120 -0.000 0.000 0.284 150 V C -0.460 175.397 176.094 -0.396 0.000 1.018 150 V CA -0.553 61.531 62.300 -0.360 0.000 0.841 150 V CB 1.093 32.687 31.823 -0.383 0.000 0.991 150 V HN 0.832 nan 8.190 nan 0.000 0.437 151 D N 3.867 124.043 120.400 -0.373 0.000 2.708 151 D HA -0.214 4.426 4.640 -0.000 0.000 0.236 151 D C 0.862 177.061 176.300 -0.168 0.000 1.146 151 D CA 1.490 55.346 54.000 -0.241 0.000 0.662 151 D CB -1.249 39.423 40.800 -0.214 0.000 1.059 151 D HN 1.002 nan 8.370 nan 0.000 0.428 152 N N -2.886 115.728 118.700 -0.143 0.000 2.936 152 N HA -0.224 4.516 4.740 -0.000 0.000 0.236 152 N C 0.053 175.512 175.510 -0.085 0.000 0.930 152 N CA 1.381 54.374 53.050 -0.095 0.000 0.966 152 N CB -1.208 37.234 38.487 -0.075 0.000 1.090 152 N HN 0.611 nan 8.380 nan 0.000 0.592 153 A N 1.049 123.799 122.820 -0.117 0.000 2.302 153 A HA 0.545 4.865 4.320 -0.000 0.000 0.295 153 A C 0.694 178.247 177.584 -0.051 0.000 1.235 153 A CA -0.387 51.593 52.037 -0.095 0.000 0.876 153 A CB 0.190 19.103 19.000 -0.145 0.000 1.133 153 A HN 0.256 nan 8.150 nan 0.000 0.533 154 L N 2.399 123.610 121.223 -0.020 0.000 2.485 154 L HA 0.085 4.425 4.340 -0.000 0.000 0.275 154 L C 0.637 177.527 176.870 0.034 0.000 1.207 154 L CA 0.004 54.855 54.840 0.019 0.000 0.855 154 L CB 0.186 42.252 42.059 0.012 0.000 1.114 154 L HN 0.640 nan 8.230 nan 0.000 0.485 155 Q N 1.496 121.349 119.800 0.088 0.000 2.241 155 Q HA 0.648 4.988 4.340 -0.000 0.000 0.262 155 Q C -0.815 175.238 176.000 0.089 0.000 1.014 155 Q CA -0.477 55.377 55.803 0.086 0.000 0.885 155 Q CB 2.238 31.047 28.738 0.118 0.000 1.311 155 Q HN 0.616 nan 8.270 nan 0.000 0.461 156 S N -1.565 114.173 115.700 0.064 0.000 2.563 156 S HA 0.511 4.981 4.470 -0.000 0.000 0.279 156 S C 0.140 174.766 174.600 0.043 0.000 1.155 156 S CA 0.559 58.794 58.200 0.058 0.000 0.928 156 S CB 0.784 64.010 63.200 0.043 0.000 1.107 156 S HN 0.897 nan 8.310 nan 0.000 0.462 157 G N 3.890 112.718 108.800 0.046 0.000 2.205 157 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.261 157 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.261 157 G C 0.135 175.050 174.900 0.024 0.000 0.980 157 G CA 0.683 45.803 45.100 0.034 0.000 0.632 157 G HN 1.314 nan 8.290 nan 0.000 0.533 158 N N -0.115 118.595 118.700 0.018 0.000 2.328 158 N HA 0.490 5.229 4.740 -0.000 0.000 0.247 158 N C -0.066 175.422 175.510 -0.038 0.000 1.165 158 N CA 0.427 53.470 53.050 -0.012 0.000 0.873 158 N CB 0.960 39.433 38.487 -0.024 0.000 1.125 158 N HN 0.369 nan 8.380 nan 0.000 0.513 159 S N -0.181 115.529 115.700 0.016 0.000 2.536 159 S HA 0.506 4.976 4.470 -0.000 0.000 0.287 159 S C -1.620 173.033 174.600 0.088 0.000 1.101 159 S CA -0.492 57.742 58.200 0.057 0.000 0.950 159 S CB 1.344 64.655 63.200 0.186 0.000 1.056 159 S HN 0.257 nan 8.310 nan 0.000 0.481 160 Q N 2.004 121.866 119.800 0.104 0.000 2.331 160 Q HA 0.417 4.757 4.340 -0.000 0.000 0.272 160 Q C -1.394 174.686 176.000 0.133 0.000 1.062 160 Q CA -0.717 55.145 55.803 0.099 0.000 0.806 160 Q CB 2.392 31.169 28.738 0.065 0.000 1.312 160 Q HN 0.804 nan 8.270 nan 0.000 0.431 161 E N 0.289 120.562 120.200 0.123 0.000 2.299 161 E HA 0.751 5.101 4.350 -0.000 0.000 0.265 161 E C -1.166 175.499 176.600 0.110 0.000 0.911 161 E CA -0.910 55.570 56.400 0.134 0.000 0.789 161 E CB 2.282 32.063 29.700 0.134 0.000 1.246 161 E HN 0.289 nan 8.360 nan 0.000 0.427 162 S N 1.319 117.091 115.700 0.119 0.000 2.547 162 S HA 0.485 4.955 4.470 -0.000 0.000 0.281 162 S C -1.404 173.271 174.600 0.126 0.000 1.118 162 S CA -0.642 57.622 58.200 0.107 0.000 0.947 162 S CB 1.538 64.794 63.200 0.093 0.000 1.053 162 S HN 0.410 nan 8.310 nan 0.000 0.482 163 V N 4.220 124.207 119.914 0.121 0.000 2.540 163 V HA 0.547 4.666 4.120 -0.000 0.000 0.302 163 V C 0.856 177.032 176.094 0.136 0.000 1.035 163 V CA -0.603 61.785 62.300 0.146 0.000 0.873 163 V CB 1.690 33.600 31.823 0.144 0.000 0.992 163 V HN 1.068 nan 8.190 nan 0.000 0.428 164 T N 1.647 116.284 114.554 0.138 0.000 2.701 164 T HA 0.333 4.683 4.350 -0.000 0.000 0.303 164 T C 0.095 174.891 174.700 0.161 0.000 1.030 164 T CA -0.478 61.689 62.100 0.111 0.000 1.010 164 T CB 0.882 69.788 68.868 0.064 0.000 1.007 164 T HN 0.580 nan 8.240 nan 0.000 0.532 165 E N 0.108 120.366 120.200 0.098 0.000 2.330 165 E HA 0.204 4.553 4.350 -0.000 0.000 0.256 165 E C -0.005 176.540 176.600 -0.093 0.000 1.146 165 E CA -0.647 55.810 56.400 0.095 0.000 0.945 165 E CB 0.501 30.238 29.700 0.061 0.000 1.182 165 E HN 0.753 nan 8.360 nan 0.000 0.480 166 Q N 1.079 120.740 119.800 -0.232 0.000 2.289 166 Q HA -0.018 4.321 4.340 -0.000 0.000 0.273 166 Q C -0.678 175.163 176.000 -0.265 0.000 1.029 166 Q CA 0.079 55.565 55.803 -0.528 0.000 0.896 166 Q CB 0.476 28.957 28.738 -0.428 0.000 1.182 166 Q HN 0.265 nan 8.270 nan 0.000 0.385 167 D N 0.803 121.042 120.400 -0.268 0.000 2.472 167 D HA -0.075 4.565 4.640 -0.000 0.000 0.237 167 D C 0.782 177.019 176.300 -0.104 0.000 1.141 167 D CA 0.652 54.566 54.000 -0.144 0.000 0.875 167 D CB 0.878 41.603 40.800 -0.125 0.000 1.192 167 D HN 0.573 nan 8.370 nan 0.000 0.450 168 S N 2.350 118.016 115.700 -0.057 0.000 2.496 168 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 168 S C 1.189 175.774 174.600 -0.026 0.000 0.996 168 S CA 0.477 58.660 58.200 -0.029 0.000 0.927 168 S CB 0.045 63.241 63.200 -0.006 0.000 0.774 168 S HN 0.469 nan 8.310 nan 0.000 0.524 169 K N 1.394 121.773 120.400 -0.035 0.000 2.121 169 K HA 0.091 4.411 4.320 -0.000 0.000 0.203 169 K C 0.929 177.505 176.600 -0.041 0.000 1.041 169 K CA 1.158 57.429 56.287 -0.028 0.000 0.969 169 K CB -0.139 32.350 32.500 -0.019 0.000 0.799 169 K HN 0.533 nan 8.250 nan 0.000 0.456 170 D N -0.649 119.717 120.400 -0.056 0.000 2.479 170 D HA 0.089 4.729 4.640 -0.000 0.000 0.218 170 D C -0.401 175.836 176.300 -0.105 0.000 1.177 170 D CA -0.227 53.734 54.000 -0.065 0.000 0.830 170 D CB 0.582 41.357 40.800 -0.043 0.000 1.014 170 D HN -0.083 nan 8.370 nan 0.000 0.503 171 S N -0.631 114.988 115.700 -0.134 0.000 3.473 171 S HA -0.192 4.278 4.470 -0.000 0.000 0.339 171 S C 0.577 175.033 174.600 -0.240 0.000 1.148 171 S CA 1.147 59.230 58.200 -0.195 0.000 0.969 171 S CB -2.534 60.550 63.200 -0.194 0.000 0.936 171 S HN 0.854 nan 8.310 nan 0.000 0.530 172 T N -1.569 112.852 114.554 -0.221 0.000 2.937 172 T HA 0.765 5.114 4.350 -0.000 0.000 0.283 172 T C -0.338 174.102 174.700 -0.433 0.000 1.012 172 T CA -0.717 61.274 62.100 -0.183 0.000 0.997 172 T CB 1.127 69.945 68.868 -0.083 0.000 1.136 172 T HN 0.181 nan 8.240 nan 0.000 0.551 173 Y N -0.646 119.432 120.300 -0.370 0.000 2.549 173 Y HA 0.655 5.205 4.550 -0.000 0.000 0.339 173 Y C 0.454 175.870 175.900 -0.807 0.000 1.053 173 Y CA -0.947 56.837 58.100 -0.525 0.000 1.105 173 Y CB 2.544 40.673 38.460 -0.552 0.000 1.258 173 Y HN 0.730 nan 8.280 nan 0.000 0.478 174 S N 2.019 117.599 115.700 -0.201 0.000 2.548 174 S HA 0.681 5.151 4.470 -0.000 0.000 0.286 174 S C -1.624 173.111 174.600 0.225 0.000 1.098 174 S CA -0.786 57.431 58.200 0.028 0.000 0.930 174 S CB 1.825 65.079 63.200 0.089 0.000 1.070 174 S HN 0.575 nan 8.310 nan 0.000 0.480 175 L N 1.819 123.282 121.223 0.400 0.000 2.381 175 L HA 0.800 5.140 4.340 -0.000 0.000 0.268 175 L C -0.804 176.209 176.870 0.239 0.000 0.997 175 L CA -0.203 54.827 54.840 0.317 0.000 0.818 175 L CB 2.051 44.327 42.059 0.362 0.000 1.310 175 L HN 0.677 nan 8.230 nan 0.000 0.416 176 S N 2.680 118.499 115.700 0.199 0.000 2.596 176 S HA 0.558 5.028 4.470 -0.000 0.000 0.318 176 S C -0.991 173.731 174.600 0.203 0.000 1.097 176 S CA -0.400 57.920 58.200 0.201 0.000 1.080 176 S CB 1.459 64.766 63.200 0.178 0.000 0.991 176 S HN 0.663 nan 8.310 nan 0.000 0.471 177 S N 3.432 119.282 115.700 0.250 0.000 2.454 177 S HA 0.714 5.184 4.470 -0.000 0.000 0.306 177 S C -0.807 174.072 174.600 0.465 0.000 1.100 177 S CA -0.328 58.072 58.200 0.333 0.000 1.087 177 S CB 1.124 64.517 63.200 0.322 0.000 1.019 177 S HN 0.749 nan 8.310 nan 0.000 0.480 178 T N 5.104 119.859 114.554 0.334 0.000 2.815 178 T HA 0.401 4.751 4.350 -0.000 0.000 0.289 178 T C -0.891 173.781 174.700 -0.047 0.000 1.000 178 T CA -0.386 61.816 62.100 0.170 0.000 0.958 178 T CB 0.959 69.881 68.868 0.090 0.000 0.944 178 T HN 0.553 nan 8.240 nan 0.000 0.442 179 L N 4.183 125.146 121.223 -0.434 0.000 2.276 179 L HA 0.608 4.948 4.340 -0.000 0.000 0.286 179 L C -0.270 176.384 176.870 -0.361 0.000 1.061 179 L CA 0.328 54.773 54.840 -0.658 0.000 0.807 179 L CB 0.947 42.140 42.059 -1.443 0.000 1.177 179 L HN 0.561 nan 8.230 nan 0.000 0.429 180 T N 6.666 121.092 114.554 -0.214 0.000 2.786 180 T HA 0.654 5.004 4.350 -0.000 0.000 0.283 180 T C -0.496 174.150 174.700 -0.089 0.000 0.992 180 T CA -0.358 61.659 62.100 -0.138 0.000 0.954 180 T CB 0.807 69.624 68.868 -0.086 0.000 0.934 180 T HN 0.445 nan 8.240 nan 0.000 0.440 181 L N 1.922 123.104 121.223 -0.068 0.000 2.371 181 L HA 0.641 4.981 4.340 -0.000 0.000 0.262 181 L C 0.637 177.512 176.870 0.008 0.000 1.006 181 L CA -1.323 53.521 54.840 0.006 0.000 0.818 181 L CB 2.049 44.164 42.059 0.094 0.000 1.354 181 L HN 0.680 nan 8.230 nan 0.000 0.415 182 S N -0.006 115.714 115.700 0.033 0.000 2.560 182 S HA 0.039 4.509 4.470 -0.000 0.000 0.284 182 S C 0.922 175.559 174.600 0.061 0.000 1.327 182 S CA -0.341 57.876 58.200 0.029 0.000 1.055 182 S CB 1.011 64.230 63.200 0.031 0.000 0.868 182 S HN 0.811 nan 8.310 nan 0.000 0.506 183 K N 2.112 122.537 120.400 0.043 0.000 2.173 183 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 183 K C 2.115 178.787 176.600 0.119 0.000 1.046 183 K CA 1.522 57.859 56.287 0.085 0.000 0.929 183 K CB -0.849 31.680 32.500 0.048 0.000 0.720 183 K HN 0.841 nan 8.250 nan 0.000 0.453 184 A N 1.429 124.292 122.820 0.071 0.000 1.902 184 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 184 A C 1.562 179.172 177.584 0.044 0.000 1.181 184 A CA 1.997 54.063 52.037 0.048 0.000 0.623 184 A CB -0.384 18.633 19.000 0.028 0.000 0.818 184 A HN 0.389 nan 8.150 nan 0.000 0.443 185 D N -2.154 118.294 120.400 0.079 0.000 2.234 185 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 185 D C 1.568 177.965 176.300 0.162 0.000 0.962 185 D CA 0.957 55.011 54.000 0.091 0.000 0.855 185 D CB -0.381 40.504 40.800 0.142 0.000 0.951 185 D HN 0.592 nan 8.370 nan 0.000 0.500 186 Y N 2.016 122.371 120.300 0.091 0.000 2.293 186 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 186 Y C 1.813 177.801 175.900 0.147 0.000 1.137 186 Y CA 1.236 59.431 58.100 0.158 0.000 1.202 186 Y CB 0.217 38.698 38.460 0.035 0.000 0.990 186 Y HN -0.153 nan 8.280 nan 0.000 0.537 187 E N 0.301 120.525 120.200 0.040 0.000 2.347 187 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 187 E C 1.810 178.323 176.600 -0.146 0.000 1.008 187 E CA 0.758 57.124 56.400 -0.056 0.000 0.852 187 E CB -0.064 29.643 29.700 0.013 0.000 0.783 187 E HN 0.578 nan 8.360 nan 0.000 0.505 188 K N -0.010 120.238 120.400 -0.254 0.000 2.103 188 K HA -0.027 4.292 4.320 -0.000 0.000 0.204 188 K C 0.836 177.127 176.600 -0.515 0.000 1.052 188 K CA 0.812 56.818 56.287 -0.468 0.000 0.945 188 K CB 0.109 32.152 32.500 -0.762 0.000 0.722 188 K HN 0.198 nan 8.250 nan 0.000 0.443 189 H N -0.616 118.405 119.070 -0.083 0.000 2.616 189 H HA 0.180 4.736 4.556 -0.000 0.000 0.353 189 H C 0.555 175.743 175.328 -0.234 0.000 1.170 189 H CA -0.358 55.574 56.048 -0.194 0.000 1.212 189 H CB 2.117 31.691 29.762 -0.313 0.000 1.653 189 H HN -0.093 nan 8.280 nan 0.000 0.537 190 K N 0.871 121.190 120.400 -0.135 0.000 2.266 190 K HA 0.152 4.472 4.320 -0.000 0.000 0.209 190 K C -0.188 176.328 176.600 -0.140 0.000 1.065 190 K CA 0.306 56.541 56.287 -0.087 0.000 0.946 190 K CB 0.567 33.041 32.500 -0.044 0.000 1.069 190 K HN 0.217 nan 8.250 nan 0.000 0.472 191 V N 2.980 122.737 119.914 -0.262 0.000 2.364 191 V HA 0.229 4.349 4.120 -0.000 0.000 0.272 191 V C -1.172 174.648 176.094 -0.456 0.000 1.036 191 V CA -0.505 61.643 62.300 -0.253 0.000 0.880 191 V CB 0.421 32.151 31.823 -0.156 0.000 0.991 191 V HN 0.157 nan 8.190 nan 0.000 0.460 192 Y N 3.262 123.340 120.300 -0.370 0.000 2.328 192 Y HA 0.730 5.280 4.550 -0.000 0.000 0.337 192 Y C 0.407 176.157 175.900 -0.249 0.000 0.966 192 Y CA -0.374 57.529 58.100 -0.328 0.000 1.136 192 Y CB 1.874 40.037 38.460 -0.494 0.000 1.170 192 Y HN 0.704 nan 8.280 nan 0.000 0.470 193 A N 1.807 124.687 122.820 0.100 0.000 2.413 193 A HA 0.720 5.039 4.320 -0.000 0.000 0.307 193 A C -1.424 176.181 177.584 0.036 0.000 1.087 193 A CA -0.719 51.344 52.037 0.043 0.000 0.750 193 A CB 1.311 20.293 19.000 -0.030 0.000 1.296 193 A HN 0.848 nan 8.150 nan 0.000 0.423 194 c N 2.063 120.558 118.600 -0.175 0.000 2.534 194 c HA 0.645 5.215 4.570 -0.000 0.000 0.309 194 c C -0.310 173.578 174.090 -0.338 0.000 1.072 194 c CA -0.387 55.637 56.329 -0.508 0.000 1.441 194 c CB -0.825 41.254 42.510 -0.719 0.000 1.906 194 c HN 0.936 nan 8.230 nan 0.000 0.429 195 E N 4.045 124.075 120.200 -0.284 0.000 2.174 195 E HA 0.602 4.951 4.350 -0.000 0.000 0.282 195 E C -0.511 175.960 176.600 -0.214 0.000 0.992 195 E CA -0.437 55.843 56.400 -0.200 0.000 0.803 195 E CB 1.544 31.163 29.700 -0.135 0.000 1.090 195 E HN 0.763 nan 8.360 nan 0.000 0.396 196 V N 1.743 121.545 119.914 -0.188 0.000 2.604 196 V HA 0.619 4.739 4.120 -0.000 0.000 0.305 196 V C -0.644 175.370 176.094 -0.133 0.000 1.043 196 V CA -0.478 61.712 62.300 -0.183 0.000 0.888 196 V CB 1.831 33.522 31.823 -0.220 0.000 0.995 196 V HN 0.649 nan 8.190 nan 0.000 0.429 197 T N 5.386 119.871 114.554 -0.114 0.000 2.791 197 T HA 0.518 4.868 4.350 -0.000 0.000 0.288 197 T C -0.371 174.297 174.700 -0.055 0.000 0.999 197 T CA -0.122 61.931 62.100 -0.079 0.000 0.952 197 T CB 0.433 69.254 68.868 -0.077 0.000 0.938 197 T HN 0.971 nan 8.240 nan 0.000 0.444 198 H N 2.276 121.254 119.070 -0.154 0.000 3.892 198 H HA 0.391 4.947 4.556 -0.000 0.000 0.288 198 H C 0.581 175.851 175.328 -0.097 0.000 1.526 198 H CA -0.268 55.683 56.048 -0.161 0.000 1.387 198 H CB 1.385 31.023 29.762 -0.206 0.000 0.780 198 H HN 0.588 nan 8.280 nan 0.000 0.713 199 Q N -0.850 118.700 119.800 -0.417 0.000 2.167 199 Q HA 0.174 4.514 4.340 -0.000 0.000 0.251 199 Q C 1.171 177.175 176.000 0.008 0.000 0.768 199 Q CA 0.527 56.178 55.803 -0.253 0.000 0.944 199 Q CB 0.661 29.154 28.738 -0.408 0.000 1.179 199 Q HN 0.690 nan 8.270 nan 0.000 0.478 200 G N 0.715 109.673 108.800 0.264 0.000 2.985 200 G HA2 0.165 4.125 3.960 -0.000 0.000 0.209 200 G HA3 0.165 4.125 3.960 -0.000 0.000 0.209 200 G C -0.011 174.952 174.900 0.105 0.000 1.165 200 G CA -0.046 45.173 45.100 0.199 0.000 0.776 200 G HN 0.076 nan 8.290 nan 0.000 0.541 201 L N 0.851 122.124 121.223 0.083 0.000 2.276 201 L HA 0.424 4.763 4.340 -0.000 0.000 0.286 201 L C 1.576 178.448 176.870 0.003 0.000 1.061 201 L CA -0.380 54.474 54.840 0.023 0.000 0.807 201 L CB 1.346 43.406 42.059 0.001 0.000 1.177 201 L HN 0.064 nan 8.230 nan 0.000 0.429 202 R N 1.272 121.771 120.500 -0.003 0.000 2.117 202 R HA -0.077 4.262 4.340 -0.000 0.000 0.243 202 R C 0.112 176.402 176.300 -0.017 0.000 1.143 202 R CA 1.398 57.493 56.100 -0.008 0.000 0.968 202 R CB -0.065 30.230 30.300 -0.009 0.000 0.863 202 R HN 0.796 nan 8.270 nan 0.000 0.444 203 S N -1.476 114.209 115.700 -0.024 0.000 2.565 203 S HA 0.327 4.796 4.470 -0.000 0.000 0.274 203 S C -3.059 171.516 174.600 -0.041 0.000 1.144 203 S CA -1.719 56.462 58.200 -0.031 0.000 0.849 203 S CB 1.942 65.124 63.200 -0.030 0.000 1.103 203 S HN -0.222 nan 8.310 nan 0.000 0.455 204 P HA 0.142 nan 4.420 nan 0.000 0.261 204 P C -0.809 176.448 177.300 -0.072 0.000 1.165 204 P CA -0.027 63.035 63.100 -0.064 0.000 0.759 204 P CB 0.206 31.867 31.700 -0.065 0.000 0.772 205 V N 4.004 123.864 119.914 -0.091 0.000 2.612 205 V HA 0.436 4.556 4.120 -0.000 0.000 0.301 205 V C 0.397 176.421 176.094 -0.116 0.000 1.046 205 V CA -0.021 62.220 62.300 -0.099 0.000 0.946 205 V CB 2.017 33.772 31.823 -0.114 0.000 1.003 205 V HN 0.483 nan 8.190 nan 0.000 0.459 206 T N 4.725 119.218 114.554 -0.102 0.000 2.906 206 T HA 0.392 4.742 4.350 -0.000 0.000 0.302 206 T C -0.525 174.122 174.700 -0.087 0.000 1.002 206 T CA -0.747 61.291 62.100 -0.103 0.000 0.988 206 T CB 0.825 69.644 68.868 -0.081 0.000 0.972 206 T HN 0.416 nan 8.240 nan 0.000 0.447 207 K N 2.373 122.713 120.400 -0.099 0.000 2.110 207 K HA 0.824 5.144 4.320 -0.000 0.000 0.263 207 K C 0.121 176.716 176.600 -0.008 0.000 0.975 207 K CA -0.578 55.676 56.287 -0.055 0.000 0.895 207 K CB 1.854 34.307 32.500 -0.078 0.000 1.060 207 K HN 0.798 nan 8.250 nan 0.000 0.448 208 S N 0.739 116.471 115.700 0.053 0.000 2.672 208 S HA 0.819 5.288 4.470 -0.000 0.000 0.271 208 S C -0.979 173.743 174.600 0.203 0.000 1.171 208 S CA -0.939 57.297 58.200 0.061 0.000 0.817 208 S CB 1.256 64.448 63.200 -0.014 0.000 1.150 208 S HN 0.608 nan 8.310 nan 0.000 0.478 209 F N -1.337 118.699 119.950 0.143 0.000 2.926 209 F HA 0.792 5.319 4.527 -0.000 0.000 0.321 209 F C -2.136 173.766 175.800 0.170 0.000 1.168 209 F CA -0.976 57.108 58.000 0.140 0.000 0.890 209 F CB 0.898 39.988 39.000 0.150 0.000 1.357 209 F HN 0.878 nan 8.300 nan 0.000 0.468 210 N N 0.271 119.297 118.700 0.544 0.000 2.264 210 N HA 0.342 5.082 4.740 -0.000 0.000 0.288 210 N C -1.788 173.992 175.510 0.451 0.000 1.094 210 N CA -0.973 52.307 53.050 0.383 0.000 0.817 210 N CB 2.107 40.693 38.487 0.164 0.000 1.604 210 N HN 0.833 nan 8.380 nan 0.000 0.473 211 R N 0.490 121.218 120.500 0.380 0.000 2.504 211 R HA 0.375 4.715 4.340 -0.000 0.000 0.291 211 R C 0.567 176.963 176.300 0.160 0.000 0.974 211 R CA 1.157 57.414 56.100 0.262 0.000 1.077 211 R CB -0.250 30.128 30.300 0.130 0.000 0.926 211 R HN 0.943 nan 8.270 nan 0.000 0.407 212 G N 2.486 111.365 108.800 0.133 0.000 2.980 212 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.255 212 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.255 212 G C -0.071 174.882 174.900 0.087 0.000 1.020 212 G CA -0.294 44.859 45.100 0.090 0.000 1.230 212 G HN 0.732 nan 8.290 nan 0.000 0.580 213 E N 0.000 120.243 120.200 0.071 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.438 56.400 0.063 0.000 0.976 213 E CB 0.000 29.722 29.700 0.037 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440