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 1b2w_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPST LSASVGDRVT ITcKASENVD TYVSWYQQKP GKAPKLLIYG DATA SEQUENCE ASNRYTGVPS RFSGSGSGTD FTLTISSLQP DDFATYYcGQ SYNYPFTFGQ DATA SEQUENCE GTKVEVKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 0.000 176.328 176.300 0.046 0.000 2.045 1 D CA 0.000 54.026 54.000 0.043 0.000 0.868 1 D CB 0.000 40.832 40.800 0.054 0.000 0.688 2 I N 4.469 125.070 120.570 0.052 0.000 2.204 2 I HA 0.202 4.372 4.170 -0.001 0.000 0.291 2 I C 0.152 176.290 176.117 0.035 0.000 1.153 2 I CA -0.063 61.266 61.300 0.048 0.000 1.546 2 I CB 0.163 38.199 38.000 0.059 0.000 1.490 2 I HN 0.002 nan 8.210 nan 0.000 0.697 3 Q N 4.863 124.685 119.800 0.037 0.000 2.247 3 Q HA 0.167 4.506 4.340 -0.001 0.000 0.288 3 Q C -0.170 175.856 176.000 0.043 0.000 1.079 3 Q CA 0.517 56.344 55.803 0.040 0.000 0.932 3 Q CB 0.737 29.499 28.738 0.040 0.000 1.133 3 Q HN 0.446 nan 8.270 nan 0.000 0.377 4 M N 1.790 121.417 119.600 0.045 0.000 2.404 4 M HA 0.368 4.848 4.480 -0.001 0.000 0.338 4 M C 0.104 176.450 176.300 0.076 0.000 1.150 4 M CA -0.379 54.953 55.300 0.053 0.000 1.016 4 M CB 1.724 34.335 32.600 0.019 0.000 1.672 4 M HN 0.594 nan 8.290 nan 0.000 0.448 5 T N 2.897 117.504 114.554 0.089 0.000 2.952 5 T HA 0.599 4.949 4.350 -0.001 0.000 0.305 5 T C -1.013 173.762 174.700 0.126 0.000 1.064 5 T CA -0.570 61.590 62.100 0.101 0.000 1.008 5 T CB 1.561 70.478 68.868 0.082 0.000 1.078 5 T HN 0.698 nan 8.240 nan 0.000 0.459 6 Q N 1.649 121.537 119.800 0.146 0.000 2.240 6 Q HA 0.828 5.167 4.340 -0.001 0.000 0.260 6 Q C -0.924 175.169 176.000 0.155 0.000 1.018 6 Q CA -1.035 54.878 55.803 0.184 0.000 0.898 6 Q CB 2.099 30.974 28.738 0.228 0.000 1.301 6 Q HN 0.930 nan 8.270 nan 0.000 0.469 7 S N -0.614 115.186 115.700 0.167 0.000 2.606 7 S HA 0.411 4.881 4.470 -0.001 0.000 0.290 7 S C -3.026 171.643 174.600 0.115 0.000 1.103 7 S CA -1.230 57.043 58.200 0.122 0.000 0.870 7 S CB 1.273 64.530 63.200 0.094 0.000 1.077 7 S HN 0.385 nan 8.310 nan 0.000 0.448 8 P HA 0.340 nan 4.420 nan 0.000 0.274 8 P C 0.495 177.850 177.300 0.091 0.000 1.246 8 P CA -0.359 62.788 63.100 0.078 0.000 0.795 8 P CB 0.787 32.524 31.700 0.062 0.000 1.006 9 S N -0.393 115.355 115.700 0.080 0.000 2.355 9 S HA -0.022 4.448 4.470 -0.001 0.000 0.222 9 S C 0.994 175.645 174.600 0.084 0.000 1.031 9 S CA 1.304 59.554 58.200 0.083 0.000 0.993 9 S CB -0.368 62.872 63.200 0.067 0.000 0.859 9 S HN 0.594 nan 8.310 nan 0.000 0.453 10 T N 0.893 115.492 114.554 0.075 0.000 2.932 10 T HA 0.697 5.046 4.350 -0.001 0.000 0.289 10 T C -1.103 173.653 174.700 0.093 0.000 1.039 10 T CA -0.457 61.694 62.100 0.084 0.000 1.024 10 T CB 1.703 70.606 68.868 0.059 0.000 1.090 10 T HN 0.061 nan 8.240 nan 0.000 0.496 11 L N 1.746 123.042 121.223 0.121 0.000 2.611 11 L HA 0.362 4.701 4.340 -0.001 0.000 0.263 11 L C -0.486 176.482 176.870 0.163 0.000 0.969 11 L CA -0.468 54.444 54.840 0.121 0.000 0.894 11 L CB 1.675 43.797 42.059 0.105 0.000 1.229 11 L HN 0.594 nan 8.230 nan 0.000 0.416 12 S N 2.843 118.635 115.700 0.153 0.000 2.510 12 S HA 0.740 5.210 4.470 -0.001 0.000 0.279 12 S C 0.034 174.747 174.600 0.189 0.000 1.284 12 S CA -0.103 58.217 58.200 0.199 0.000 1.059 12 S CB 1.103 64.418 63.200 0.191 0.000 0.901 12 S HN 0.659 nan 8.310 nan 0.000 0.491 13 A N 2.706 125.676 122.820 0.251 0.000 2.605 13 A HA 0.767 5.087 4.320 -0.001 0.000 0.294 13 A C -0.637 177.171 177.584 0.372 0.000 1.062 13 A CA -0.637 51.548 52.037 0.248 0.000 0.682 13 A CB 1.646 20.762 19.000 0.194 0.000 1.278 13 A HN 0.584 nan 8.150 nan 0.000 0.410 14 S N -0.415 115.439 115.700 0.257 0.000 2.599 14 S HA 0.605 5.074 4.470 -0.001 0.000 0.294 14 S C -0.411 174.303 174.600 0.189 0.000 1.094 14 S CA -0.406 57.979 58.200 0.309 0.000 0.931 14 S CB 1.526 64.813 63.200 0.146 0.000 1.093 14 S HN 1.288 nan 8.310 nan 0.000 0.488 15 V N 3.231 123.277 119.914 0.219 0.000 2.644 15 V HA 0.270 4.389 4.120 -0.001 0.000 0.303 15 V C 1.611 177.710 176.094 0.009 0.000 1.058 15 V CA 1.901 64.236 62.300 0.059 0.000 1.228 15 V CB -0.266 31.611 31.823 0.090 0.000 0.861 15 V HN 1.342 nan 8.190 nan 0.000 0.484 16 G N 3.585 112.357 108.800 -0.047 0.000 2.211 16 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.201 16 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.201 16 G C -0.131 174.736 174.900 -0.055 0.000 0.997 16 G CA -0.047 45.026 45.100 -0.046 0.000 0.652 16 G HN 0.658 nan 8.290 nan 0.000 0.500 17 D N 0.097 120.462 120.400 -0.058 0.000 2.348 17 D HA 0.544 5.183 4.640 -0.001 0.000 0.249 17 D C 0.552 176.794 176.300 -0.098 0.000 1.110 17 D CA -0.247 53.718 54.000 -0.058 0.000 0.967 17 D CB 0.545 41.330 40.800 -0.025 0.000 1.139 17 D HN 0.026 nan 8.370 nan 0.000 0.466 18 R N 1.072 121.521 120.500 -0.085 0.000 2.278 18 R HA 0.317 4.657 4.340 -0.001 0.000 0.322 18 R C -0.972 175.265 176.300 -0.104 0.000 1.058 18 R CA -0.485 55.552 56.100 -0.105 0.000 0.991 18 R CB 0.373 30.624 30.300 -0.082 0.000 1.140 18 R HN 0.186 nan 8.270 nan 0.000 0.518 19 V N 2.183 122.012 119.914 -0.142 0.000 2.785 19 V HA 0.393 4.513 4.120 -0.001 0.000 0.300 19 V C 0.549 176.547 176.094 -0.161 0.000 1.062 19 V CA -0.151 62.066 62.300 -0.138 0.000 1.029 19 V CB 1.923 33.642 31.823 -0.174 0.000 1.024 19 V HN 0.623 nan 8.190 nan 0.000 0.477 20 T N 4.224 118.697 114.554 -0.136 0.000 3.355 20 T HA 0.478 4.828 4.350 -0.001 0.000 0.324 20 T C -0.768 173.864 174.700 -0.113 0.000 0.932 20 T CA -0.208 61.805 62.100 -0.146 0.000 1.032 20 T CB 0.650 69.459 68.868 -0.100 0.000 1.027 20 T HN 0.293 nan 8.240 nan 0.000 0.456 21 I N 2.724 123.189 120.570 -0.175 0.000 2.396 21 I HA 0.413 4.582 4.170 -0.001 0.000 0.292 21 I C 0.677 176.831 176.117 0.062 0.000 0.999 21 I CA -0.083 61.190 61.300 -0.046 0.000 1.310 21 I CB 1.522 39.505 38.000 -0.028 0.000 1.404 21 I HN 0.453 nan 8.210 nan 0.000 0.496 22 T N 4.823 119.494 114.554 0.195 0.000 2.788 22 T HA 0.277 4.626 4.350 -0.001 0.000 0.296 22 T C -0.534 174.374 174.700 0.347 0.000 1.009 22 T CA -0.339 61.912 62.100 0.251 0.000 0.949 22 T CB 0.695 69.641 68.868 0.130 0.000 0.946 22 T HN 0.671 nan 8.240 nan 0.000 0.453 23 c N 4.088 122.989 118.600 0.502 0.000 2.398 23 c HA 0.863 5.433 4.570 -0.001 0.000 0.364 23 c C -0.279 173.960 174.090 0.248 0.000 1.219 23 c CA -0.460 56.082 56.329 0.355 0.000 2.312 23 c CB 0.310 42.963 42.510 0.238 0.000 2.428 23 c HN 0.949 nan 8.230 nan 0.000 0.564 24 K N 2.922 123.430 120.400 0.180 0.000 2.513 24 K HA 0.702 5.022 4.320 -0.001 0.000 0.251 24 K C -1.168 175.500 176.600 0.113 0.000 0.939 24 K CA -0.114 56.222 56.287 0.082 0.000 0.793 24 K CB 1.418 33.944 32.500 0.043 0.000 1.241 24 K HN 0.871 nan 8.250 nan 0.000 0.431 25 A N 2.575 125.451 122.820 0.095 0.000 2.271 25 A HA 0.409 4.729 4.320 -0.001 0.000 0.317 25 A C 0.754 178.358 177.584 0.034 0.000 1.245 25 A CA -0.082 52.024 52.037 0.115 0.000 0.857 25 A CB 0.714 19.854 19.000 0.232 0.000 1.175 25 A HN 0.999 nan 8.150 nan 0.000 0.512 26 S N 1.568 117.288 115.700 0.033 0.000 2.474 26 S HA -0.023 4.447 4.470 -0.001 0.000 0.235 26 S C 0.594 175.201 174.600 0.011 0.000 0.997 26 S CA 1.283 59.494 58.200 0.019 0.000 0.949 26 S CB -0.082 63.133 63.200 0.026 0.000 0.766 26 S HN 0.721 nan 8.310 nan 0.000 0.517 27 E N 1.133 121.339 120.200 0.010 0.000 2.396 27 E HA 0.587 4.936 4.350 -0.001 0.000 0.251 27 E C -1.012 175.561 176.600 -0.044 0.000 0.949 27 E CA -0.945 55.451 56.400 -0.006 0.000 0.834 27 E CB 0.837 30.542 29.700 0.009 0.000 1.309 27 E HN 0.326 nan 8.360 nan 0.000 0.405 28 N N 0.189 118.832 118.700 -0.095 0.000 2.424 28 N HA 0.436 5.176 4.740 -0.001 0.000 0.271 28 N C -0.712 174.500 175.510 -0.497 0.000 0.985 28 N CA -0.489 52.462 53.050 -0.166 0.000 0.921 28 N CB 0.859 39.287 38.487 -0.098 0.000 1.149 28 N HN 0.305 nan 8.380 nan 0.000 0.492 29 V N 0.982 120.605 119.914 -0.485 0.000 4.247 29 V HA 0.663 4.783 4.120 -0.001 0.000 0.284 29 V C 0.077 175.950 176.094 -0.368 0.000 1.349 29 V CA 0.047 61.782 62.300 -0.941 0.000 0.885 29 V CB 0.887 32.508 31.823 -0.336 0.000 1.296 29 V HN 0.701 nan 8.190 nan 0.000 0.458 30 D N -0.750 119.577 120.400 -0.121 0.000 3.203 30 D HA 0.196 4.835 4.640 -0.001 0.000 0.249 30 D C 0.844 177.092 176.300 -0.087 0.000 1.522 30 D CA 0.987 54.941 54.000 -0.077 0.000 1.248 30 D CB 0.846 41.582 40.800 -0.106 0.000 1.126 30 D HN 0.905 nan 8.370 nan 0.000 0.326 31 T N -1.750 112.628 114.554 -0.293 0.000 3.604 31 T HA 0.244 4.594 4.350 -0.001 0.000 0.305 31 T C -0.907 173.565 174.700 -0.379 0.000 0.978 31 T CA -0.471 61.457 62.100 -0.286 0.000 0.999 31 T CB -0.654 68.060 68.868 -0.256 0.000 1.204 31 T HN 0.036 nan 8.240 nan 0.000 0.476 32 Y N 1.543 121.728 120.300 -0.192 0.000 2.827 32 Y HA 0.616 5.166 4.550 -0.001 0.000 0.373 32 Y C -0.164 175.499 175.900 -0.396 0.000 1.198 32 Y CA -1.410 56.554 58.100 -0.227 0.000 1.589 32 Y CB 0.154 38.549 38.460 -0.108 0.000 1.682 32 Y HN 0.177 nan 8.280 nan 0.000 0.506 33 V N 0.420 120.100 119.914 -0.390 0.000 2.623 33 V HA 0.540 4.660 4.120 -0.001 0.000 0.304 33 V C -0.298 175.524 176.094 -0.453 0.000 1.054 33 V CA -0.840 61.105 62.300 -0.592 0.000 0.882 33 V CB 2.072 33.186 31.823 -1.182 0.000 1.002 33 V HN 0.348 nan 8.190 nan 0.000 0.424 34 S N 2.452 117.901 115.700 -0.418 0.000 2.607 34 S HA 0.751 5.220 4.470 -0.001 0.000 0.303 34 S C -1.475 172.808 174.600 -0.529 0.000 1.086 34 S CA -0.670 57.309 58.200 -0.369 0.000 0.995 34 S CB 1.740 64.750 63.200 -0.317 0.000 1.084 34 S HN 0.628 nan 8.310 nan 0.000 0.507 35 W N 1.013 122.128 121.300 -0.309 0.000 2.632 35 W HA 0.648 5.308 4.660 -0.000 0.000 0.328 35 W C -1.194 175.107 176.519 -0.365 0.000 1.044 35 W CA -0.489 56.768 57.345 -0.147 0.000 1.225 35 W CB 0.816 30.262 29.460 -0.022 0.000 1.396 35 W HN 0.560 nan 8.180 nan 0.000 0.499 36 Y N 0.864 121.375 120.300 0.351 0.000 2.524 36 Y HA 0.404 4.954 4.550 -0.001 0.000 0.344 36 Y C -0.137 175.821 175.900 0.096 0.000 1.012 36 Y CA -1.492 56.732 58.100 0.207 0.000 1.068 36 Y CB 2.158 40.743 38.460 0.209 0.000 1.249 36 Y HN 0.312 nan 8.280 nan 0.000 0.468 37 Q N 3.138 122.992 119.800 0.090 0.000 2.490 37 Q HA 0.303 4.643 4.340 -0.001 0.000 0.255 37 Q C -1.678 174.260 176.000 -0.103 0.000 0.997 37 Q CA -0.817 54.842 55.803 -0.241 0.000 0.709 37 Q CB 1.178 29.696 28.738 -0.367 0.000 1.255 37 Q HN 0.852 nan 8.270 nan 0.000 0.486 38 Q N 2.750 122.517 119.800 -0.054 0.000 2.282 38 Q HA 0.532 4.872 4.340 -0.001 0.000 0.260 38 Q C -1.174 174.807 176.000 -0.031 0.000 0.964 38 Q CA -0.747 55.063 55.803 0.013 0.000 0.880 38 Q CB 2.388 31.192 28.738 0.111 0.000 1.286 38 Q HN 0.250 nan 8.270 nan 0.000 0.445 39 K N 2.097 122.493 120.400 -0.006 0.000 2.177 39 K HA 0.476 4.795 4.320 -0.001 0.000 0.238 39 K C -2.285 174.332 176.600 0.028 0.000 1.015 39 K CA -2.411 53.882 56.287 0.010 0.000 0.922 39 K CB 0.711 33.226 32.500 0.026 0.000 1.127 39 K HN 0.602 nan 8.250 nan 0.000 0.469 40 P HA -0.061 nan 4.420 nan 0.000 0.264 40 P C -0.051 177.266 177.300 0.029 0.000 1.193 40 P CA 0.514 63.637 63.100 0.038 0.000 0.763 40 P CB 0.161 31.886 31.700 0.042 0.000 0.810 41 G N 1.842 110.657 108.800 0.025 0.000 2.367 41 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.295 41 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.295 41 G C -0.226 174.683 174.900 0.015 0.000 1.019 41 G CA 0.559 45.669 45.100 0.017 0.000 1.224 41 G HN 0.845 nan 8.290 nan 0.000 0.510 42 K N -0.927 119.481 120.400 0.014 0.000 2.639 42 K HA 0.652 4.971 4.320 -0.001 0.000 0.279 42 K C -0.032 176.572 176.600 0.007 0.000 0.976 42 K CA -0.232 56.062 56.287 0.012 0.000 0.861 42 K CB 1.039 33.551 32.500 0.019 0.000 1.436 42 K HN 1.133 nan 8.250 nan 0.000 0.400 43 A N 3.299 126.120 122.820 0.002 0.000 2.354 43 A HA 0.510 4.829 4.320 -0.001 0.000 0.269 43 A C -2.272 175.318 177.584 0.009 0.000 1.109 43 A CA -1.140 50.890 52.037 -0.012 0.000 0.800 43 A CB -0.161 18.830 19.000 -0.014 0.000 1.045 43 A HN 0.465 nan 8.150 nan 0.000 0.489 44 P HA 0.208 nan 4.420 nan 0.000 0.269 44 P C -1.018 176.357 177.300 0.125 0.000 1.209 44 P CA 0.049 63.188 63.100 0.065 0.000 0.776 44 P CB 0.579 32.272 31.700 -0.012 0.000 0.876 45 K N 2.269 122.771 120.400 0.170 0.000 2.318 45 K HA 0.526 4.846 4.320 -0.001 0.000 0.249 45 K C -0.358 176.361 176.600 0.198 0.000 0.942 45 K CA -1.155 55.234 56.287 0.169 0.000 0.808 45 K CB 1.605 34.169 32.500 0.106 0.000 1.189 45 K HN 0.306 nan 8.250 nan 0.000 0.428 46 L N 4.161 125.468 121.223 0.140 0.000 2.416 46 L HA 0.102 4.441 4.340 -0.001 0.000 0.272 46 L C 0.354 177.232 176.870 0.013 0.000 1.161 46 L CA -0.103 54.696 54.840 -0.068 0.000 0.845 46 L CB 0.603 42.523 42.059 -0.232 0.000 1.119 46 L HN 0.811 nan 8.230 nan 0.000 0.464 47 L N 4.502 125.690 121.223 -0.058 0.000 2.590 47 L HA 0.244 4.583 4.340 -0.001 0.000 0.181 47 L C -0.284 176.654 176.870 0.113 0.000 1.134 47 L CA 0.106 54.940 54.840 -0.010 0.000 0.850 47 L CB 0.380 42.323 42.059 -0.193 0.000 1.172 47 L HN 0.430 nan 8.230 nan 0.000 0.498 48 I N 0.238 120.867 120.570 0.099 0.000 2.418 48 I HA 0.240 4.410 4.170 -0.001 0.000 0.287 48 I C -0.472 175.696 176.117 0.084 0.000 1.008 48 I CA -0.588 60.794 61.300 0.138 0.000 1.104 48 I CB 1.378 39.485 38.000 0.179 0.000 1.264 48 I HN 0.014 nan 8.210 nan 0.000 0.438 49 Y N 4.826 125.105 120.300 -0.036 0.000 2.654 49 Y HA 0.951 5.500 4.550 -0.001 0.000 0.328 49 Y C 0.980 176.859 175.900 -0.035 0.000 1.174 49 Y CA -0.798 57.248 58.100 -0.090 0.000 1.293 49 Y CB -0.292 38.094 38.460 -0.124 0.000 1.464 49 Y HN 0.823 nan 8.280 nan 0.000 0.559 50 G N 0.467 109.105 108.800 -0.270 0.000 2.574 50 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.286 50 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.286 50 G C 0.598 175.352 174.900 -0.243 0.000 1.212 50 G CA 1.413 46.321 45.100 -0.320 0.000 0.979 50 G HN 1.775 nan 8.290 nan 0.000 0.557 51 A N -1.805 120.886 122.820 -0.215 0.000 2.141 51 A HA 0.625 4.945 4.320 -0.001 0.000 0.201 51 A C 2.059 179.628 177.584 -0.024 0.000 1.344 51 A CA 1.611 53.579 52.037 -0.115 0.000 0.971 51 A CB 0.052 19.003 19.000 -0.082 0.000 1.035 51 A HN 2.116 nan 8.150 nan 0.000 0.480 52 S N -0.628 115.020 115.700 -0.087 0.000 2.649 52 S HA 0.145 4.615 4.470 -0.001 0.000 0.246 52 S C -0.051 174.487 174.600 -0.103 0.000 1.057 52 S CA -0.448 57.721 58.200 -0.051 0.000 1.051 52 S CB -0.355 62.821 63.200 -0.039 0.000 1.018 52 S HN 0.327 nan 8.310 nan 0.000 0.569 53 N N 3.407 121.950 118.700 -0.261 0.000 2.406 53 N HA 0.107 4.847 4.740 -0.001 0.000 0.265 53 N C -0.250 175.149 175.510 -0.185 0.000 1.203 53 N CA 0.118 52.944 53.050 -0.374 0.000 0.945 53 N CB 0.669 38.579 38.487 -0.962 0.000 1.165 53 N HN 0.443 nan 8.380 nan 0.000 0.485 54 R N 2.149 122.685 120.500 0.061 0.000 2.543 54 R HA 0.031 4.371 4.340 -0.001 0.000 0.277 54 R C -0.437 176.110 176.300 0.412 0.000 1.074 54 R CA -0.184 56.034 56.100 0.198 0.000 1.076 54 R CB 0.393 30.778 30.300 0.142 0.000 0.993 54 R HN 0.398 nan 8.270 nan 0.000 0.459 55 Y N 1.600 122.040 120.300 0.233 0.000 2.334 55 Y HA 0.142 4.692 4.550 -0.001 0.000 0.325 55 Y C 0.028 175.984 175.900 0.092 0.000 1.308 55 Y CA -0.544 57.658 58.100 0.170 0.000 1.389 55 Y CB 1.027 39.536 38.460 0.082 0.000 1.328 55 Y HN 0.645 nan 8.280 nan 0.000 0.532 56 T N 2.500 116.663 114.554 -0.652 0.000 2.905 56 T HA 0.304 4.653 4.350 -0.001 0.000 0.299 56 T C 1.147 175.703 174.700 -0.239 0.000 1.024 56 T CA 1.201 63.018 62.100 -0.472 0.000 1.151 56 T CB -0.319 68.155 68.868 -0.656 0.000 0.987 56 T HN 1.132 nan 8.240 nan 0.000 0.535 57 G N 1.991 110.730 108.800 -0.102 0.000 2.328 57 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.256 57 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.256 57 G C 0.377 175.302 174.900 0.042 0.000 1.014 57 G CA 0.053 45.137 45.100 -0.028 0.000 0.620 57 G HN 0.899 nan 8.290 nan 0.000 0.530 58 V N 3.656 123.614 119.914 0.073 0.000 2.452 58 V HA 0.227 4.347 4.120 -0.001 0.000 0.286 58 V C -0.930 175.274 176.094 0.182 0.000 0.995 58 V CA -0.233 62.160 62.300 0.156 0.000 1.116 58 V CB 0.343 32.267 31.823 0.167 0.000 0.954 58 V HN 0.251 nan 8.190 nan 0.000 0.473 59 P HA -0.003 nan 4.420 nan 0.000 0.267 59 P C 0.756 178.119 177.300 0.104 0.000 1.195 59 P CA 0.269 63.447 63.100 0.129 0.000 0.773 59 P CB 0.404 32.166 31.700 0.103 0.000 0.837 60 S N 0.750 116.470 115.700 0.033 0.000 2.805 60 S HA -0.064 4.405 4.470 -0.001 0.000 0.230 60 S C 1.422 175.993 174.600 -0.049 0.000 0.968 60 S CA 0.299 58.504 58.200 0.009 0.000 0.976 60 S CB -0.696 62.502 63.200 -0.002 0.000 0.787 60 S HN 0.416 nan 8.310 nan 0.000 0.533 61 R N -0.732 119.695 120.500 -0.122 0.000 2.128 61 R HA 0.157 4.496 4.340 -0.001 0.000 0.211 61 R C -0.157 175.964 176.300 -0.298 0.000 1.067 61 R CA 0.237 56.179 56.100 -0.263 0.000 1.010 61 R CB -0.366 29.692 30.300 -0.403 0.000 0.922 61 R HN 0.230 nan 8.270 nan 0.000 0.457 62 F N 3.279 123.193 119.950 -0.059 0.000 2.506 62 F HA 0.146 4.673 4.527 -0.001 0.000 0.371 62 F C 0.263 176.013 175.800 -0.083 0.000 1.078 62 F CA -0.005 57.946 58.000 -0.083 0.000 1.195 62 F CB 0.938 39.920 39.000 -0.030 0.000 1.099 62 F HN 0.074 nan 8.300 nan 0.000 0.548 63 S N 1.459 117.179 115.700 0.033 0.000 2.557 63 S HA 0.835 5.305 4.470 -0.001 0.000 0.291 63 S C -0.274 174.282 174.600 -0.073 0.000 1.116 63 S CA -0.980 57.210 58.200 -0.017 0.000 0.992 63 S CB 1.653 64.827 63.200 -0.044 0.000 1.028 63 S HN 0.839 nan 8.310 nan 0.000 0.484 64 G N 0.730 109.510 108.800 -0.034 0.000 2.420 64 G HA2 0.706 4.666 3.960 -0.001 0.000 0.331 64 G HA3 0.706 4.666 3.960 -0.001 0.000 0.331 64 G C -0.801 174.120 174.900 0.034 0.000 1.168 64 G CA -0.613 44.480 45.100 -0.013 0.000 0.936 64 G HN 0.734 nan 8.290 nan 0.000 0.479 65 S N -1.590 114.165 115.700 0.091 0.000 2.752 65 S HA 0.900 5.369 4.470 -0.001 0.000 0.284 65 S C 0.054 174.770 174.600 0.193 0.000 1.189 65 S CA 0.425 58.683 58.200 0.097 0.000 0.835 65 S CB 1.428 64.652 63.200 0.040 0.000 1.192 65 S HN 2.326 nan 8.310 nan 0.000 0.506 66 G N 0.721 109.606 108.800 0.141 0.000 2.712 66 G HA2 0.198 4.158 3.960 -0.001 0.000 0.686 66 G HA3 0.198 4.158 3.960 -0.001 0.000 0.686 66 G C -0.780 174.276 174.900 0.260 0.000 1.321 66 G CA -0.230 44.959 45.100 0.149 0.000 0.813 66 G HN 1.150 nan 8.290 nan 0.000 0.599 67 S N -0.716 115.063 115.700 0.133 0.000 2.567 67 S HA 0.912 5.381 4.470 -0.001 0.000 0.270 67 S C 1.035 175.653 174.600 0.031 0.000 1.152 67 S CA 1.007 59.359 58.200 0.253 0.000 0.835 67 S CB 1.260 64.522 63.200 0.103 0.000 1.115 67 S HN 2.875 nan 8.310 nan 0.000 0.459 68 G N 1.638 110.532 108.800 0.157 0.000 5.356 68 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.309 68 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.309 68 G C 0.821 175.669 174.900 -0.086 0.000 1.451 68 G CA 1.699 46.794 45.100 -0.008 0.000 0.978 68 G HN 1.771 nan 8.290 nan 0.000 0.771 69 T N -2.646 111.661 114.554 -0.412 0.000 2.993 69 T HA 0.456 4.806 4.350 -0.001 0.000 0.260 69 T C -0.086 174.154 174.700 -0.768 0.000 0.939 69 T CA 1.044 62.890 62.100 -0.423 0.000 0.886 69 T CB 0.955 69.709 68.868 -0.190 0.000 1.209 69 T HN 0.419 nan 8.240 nan 0.000 0.518 70 D N 1.209 121.034 120.400 -0.958 0.000 2.440 70 D HA 0.632 5.271 4.640 -0.001 0.000 0.239 70 D C -1.233 174.582 176.300 -0.809 0.000 1.084 70 D CA -0.341 53.246 54.000 -0.689 0.000 0.843 70 D CB 0.942 41.560 40.800 -0.304 0.000 1.097 70 D HN 0.207 nan 8.370 nan 0.000 0.531 71 F N 0.414 120.435 119.950 0.119 0.000 2.618 71 F HA 0.769 5.296 4.527 -0.001 0.000 0.332 71 F C 0.440 176.431 175.800 0.318 0.000 1.061 71 F CA -0.836 57.294 58.000 0.217 0.000 0.974 71 F CB 2.046 41.193 39.000 0.245 0.000 1.310 71 F HN -0.064 nan 8.300 nan 0.000 0.491 72 T N 2.143 117.007 114.554 0.518 0.000 3.295 72 T HA 0.398 4.747 4.350 -0.001 0.000 0.331 72 T C -1.744 172.825 174.700 -0.219 0.000 1.142 72 T CA -0.429 61.783 62.100 0.187 0.000 1.078 72 T CB 1.629 70.530 68.868 0.054 0.000 1.150 72 T HN 0.495 nan 8.240 nan 0.000 0.465 73 L N 3.138 123.832 121.223 -0.881 0.000 2.325 73 L HA 0.838 5.178 4.340 -0.001 0.000 0.279 73 L C -0.353 176.203 176.870 -0.523 0.000 1.054 73 L CA 0.422 54.616 54.840 -1.077 0.000 0.804 73 L CB 1.428 42.397 42.059 -1.816 0.000 1.200 73 L HN 0.696 nan 8.230 nan 0.000 0.436 74 T N 5.692 120.043 114.554 -0.339 0.000 2.886 74 T HA 0.604 4.954 4.350 -0.001 0.000 0.292 74 T C -0.553 174.017 174.700 -0.217 0.000 1.012 74 T CA -0.227 61.732 62.100 -0.235 0.000 0.982 74 T CB 1.158 69.928 68.868 -0.164 0.000 1.018 74 T HN 0.417 nan 8.240 nan 0.000 0.451 75 I N 1.975 122.391 120.570 -0.257 0.000 2.389 75 I HA 0.268 4.437 4.170 -0.001 0.000 0.288 75 I C 1.040 176.999 176.117 -0.263 0.000 0.999 75 I CA -0.504 60.583 61.300 -0.355 0.000 1.129 75 I CB 1.958 39.703 38.000 -0.424 0.000 1.288 75 I HN 0.606 nan 8.210 nan 0.000 0.444 76 S N 2.870 118.424 115.700 -0.244 0.000 2.461 76 S HA -0.016 4.454 4.470 -0.001 0.000 0.228 76 S C 0.529 175.033 174.600 -0.161 0.000 1.005 76 S CA 0.509 58.607 58.200 -0.171 0.000 0.942 76 S CB -0.058 63.058 63.200 -0.140 0.000 0.776 76 S HN 0.820 nan 8.310 nan 0.000 0.514 77 S N 0.657 116.235 115.700 -0.203 0.000 2.626 77 S HA 0.446 4.915 4.470 -0.001 0.000 0.275 77 S C -0.977 173.487 174.600 -0.227 0.000 1.175 77 S CA -0.880 57.216 58.200 -0.173 0.000 0.982 77 S CB 0.937 64.056 63.200 -0.135 0.000 1.093 77 S HN 0.085 nan 8.310 nan 0.000 0.472 78 L N 3.262 124.356 121.223 -0.216 0.000 2.426 78 L HA 0.467 4.807 4.340 -0.001 0.000 0.271 78 L C -0.023 176.702 176.870 -0.242 0.000 1.169 78 L CA 0.669 55.336 54.840 -0.289 0.000 0.836 78 L CB 1.040 42.913 42.059 -0.311 0.000 1.112 78 L HN 0.883 nan 8.230 nan 0.000 0.465 79 Q N 4.224 123.853 119.800 -0.286 0.000 2.552 79 Q HA 0.377 4.717 4.340 -0.001 0.000 0.289 79 Q C -1.960 173.943 176.000 -0.162 0.000 1.097 79 Q CA -1.606 54.099 55.803 -0.164 0.000 0.812 79 Q CB 1.238 29.905 28.738 -0.118 0.000 1.460 79 Q HN 0.326 nan 8.270 nan 0.000 0.452 80 P HA -0.193 nan 4.420 nan 0.000 0.215 80 P C 0.746 178.144 177.300 0.163 0.000 1.153 80 P CA 1.778 64.979 63.100 0.168 0.000 0.853 80 P CB 0.229 32.005 31.700 0.126 0.000 0.788 81 D N -0.156 120.293 120.400 0.082 0.000 2.103 81 D HA -0.214 4.426 4.640 -0.001 0.000 0.190 81 D C 1.180 177.557 176.300 0.128 0.000 0.997 81 D CA 1.588 55.654 54.000 0.109 0.000 0.833 81 D CB -0.752 40.110 40.800 0.103 0.000 0.961 81 D HN 0.022 nan 8.370 nan 0.000 0.447 82 D N -0.704 119.722 120.400 0.043 0.000 2.397 82 D HA -0.185 4.455 4.640 -0.001 0.000 0.219 82 D C -0.007 176.342 176.300 0.081 0.000 0.975 82 D CA 0.513 54.568 54.000 0.092 0.000 0.940 82 D CB -0.531 40.180 40.800 -0.149 0.000 0.884 82 D HN 0.323 nan 8.370 nan 0.000 0.505 83 F N 0.720 120.785 119.950 0.192 0.000 2.405 83 F HA 0.452 4.979 4.527 -0.001 0.000 0.358 83 F C 0.898 176.788 175.800 0.150 0.000 1.151 83 F CA -0.470 57.633 58.000 0.171 0.000 1.161 83 F CB 0.430 39.489 39.000 0.100 0.000 1.245 83 F HN -0.135 nan 8.300 nan 0.000 0.545 84 A N 1.540 124.563 122.820 0.338 0.000 2.806 84 A HA 0.789 5.109 4.320 -0.001 0.000 0.310 84 A C -0.908 176.690 177.584 0.023 0.000 1.169 84 A CA -0.746 51.348 52.037 0.094 0.000 0.621 84 A CB 0.771 19.713 19.000 -0.096 0.000 1.412 84 A HN 0.221 nan 8.150 nan 0.000 0.576 85 T N 1.088 115.513 114.554 -0.216 0.000 2.770 85 T HA 0.623 4.973 4.350 -0.001 0.000 0.283 85 T C -1.601 172.763 174.700 -0.560 0.000 0.988 85 T CA 0.272 62.221 62.100 -0.252 0.000 0.957 85 T CB 0.156 68.884 68.868 -0.233 0.000 0.930 85 T HN 0.327 nan 8.240 nan 0.000 0.443 86 Y N 2.217 122.388 120.300 -0.215 0.000 2.387 86 Y HA 0.613 5.163 4.550 -0.001 0.000 0.336 86 Y C -0.323 175.488 175.900 -0.149 0.000 1.067 86 Y CA -1.060 56.994 58.100 -0.076 0.000 1.114 86 Y CB 0.980 39.526 38.460 0.143 0.000 1.208 86 Y HN 0.565 nan 8.280 nan 0.000 0.458 87 Y N 0.760 121.330 120.300 0.451 0.000 2.602 87 Y HA 0.676 5.226 4.550 -0.000 0.000 0.342 87 Y C 0.006 176.055 175.900 0.250 0.000 1.029 87 Y CA -1.545 56.754 58.100 0.332 0.000 1.080 87 Y CB 1.536 40.131 38.460 0.224 0.000 1.284 87 Y HN 0.759 nan 8.280 nan 0.000 0.485 88 c N -0.713 117.971 118.600 0.140 0.000 2.848 88 c HA 1.065 5.634 4.570 -0.001 0.000 0.317 88 c C 0.100 174.169 174.090 -0.035 0.000 1.260 88 c CA -0.917 55.180 56.329 -0.386 0.000 1.656 88 c CB 1.310 43.191 42.510 -1.048 0.000 2.174 88 c HN 1.231 nan 8.230 nan 0.000 0.479 89 G N 1.876 110.567 108.800 -0.182 0.000 2.269 89 G HA2 0.435 4.394 3.960 -0.001 0.000 0.297 89 G HA3 0.435 4.394 3.960 -0.001 0.000 0.297 89 G C -1.154 173.533 174.900 -0.354 0.000 1.340 89 G CA -0.204 44.755 45.100 -0.236 0.000 1.240 89 G HN 1.072 nan 8.290 nan 0.000 0.596 90 Q N 1.213 120.812 119.800 -0.334 0.000 2.361 90 Q HA 0.294 4.633 4.340 -0.001 0.000 0.276 90 Q C 0.296 176.049 176.000 -0.412 0.000 1.022 90 Q CA 0.802 56.427 55.803 -0.297 0.000 0.898 90 Q CB 1.034 29.672 28.738 -0.166 0.000 1.246 90 Q HN 0.870 nan 8.270 nan 0.000 0.410 91 S N 3.129 118.541 115.700 -0.479 0.000 2.977 91 S HA 0.115 4.585 4.470 -0.001 0.000 0.250 91 S C 0.236 174.276 174.600 -0.932 0.000 1.005 91 S CA -0.520 57.042 58.200 -1.062 0.000 1.081 91 S CB -0.230 62.368 63.200 -1.004 0.000 1.018 91 S HN 0.702 nan 8.310 nan 0.000 0.539 92 Y N 2.420 122.379 120.300 -0.569 0.000 2.284 92 Y HA 0.395 4.945 4.550 -0.001 0.000 0.293 92 Y C 0.603 176.389 175.900 -0.190 0.000 1.140 92 Y CA 0.559 58.422 58.100 -0.395 0.000 1.153 92 Y CB 0.014 38.485 38.460 0.019 0.000 1.114 92 Y HN 0.450 nan 8.280 nan 0.000 0.521 93 N N -0.495 118.347 118.700 0.235 0.000 2.430 93 N HA 0.102 4.841 4.740 -0.001 0.000 0.298 93 N C -1.838 173.770 175.510 0.164 0.000 1.130 93 N CA -0.408 52.761 53.050 0.199 0.000 0.894 93 N CB 0.800 39.479 38.487 0.321 0.000 1.209 93 N HN 0.099 nan 8.380 nan 0.000 0.503 94 Y N 1.877 122.242 120.300 0.108 0.000 2.335 94 Y HA 0.288 4.838 4.550 -0.000 0.000 0.331 94 Y C -1.387 174.496 175.900 -0.030 0.000 1.094 94 Y CA -0.862 57.207 58.100 -0.051 0.000 1.253 94 Y CB 0.827 39.200 38.460 -0.145 0.000 1.203 94 Y HN 0.448 nan 8.280 nan 0.000 0.508 95 P HA 0.260 nan 4.420 nan 0.000 0.287 95 P C -1.207 176.067 177.300 -0.043 0.000 1.296 95 P CA -0.520 62.503 63.100 -0.129 0.000 0.811 95 P CB 1.104 32.755 31.700 -0.081 0.000 1.211 96 F N 0.105 119.921 119.950 -0.225 0.000 2.438 96 F HA 0.315 4.842 4.527 -0.000 0.000 0.356 96 F C 1.344 176.931 175.800 -0.356 0.000 1.099 96 F CA -0.427 57.367 58.000 -0.343 0.000 1.185 96 F CB -0.363 38.392 39.000 -0.408 0.000 1.115 96 F HN 0.167 nan 8.300 nan 0.000 0.526 97 T N 0.415 114.849 114.554 -0.200 0.000 2.912 97 T HA 0.814 5.163 4.350 -0.001 0.000 0.288 97 T C -0.784 173.674 174.700 -0.403 0.000 1.030 97 T CA -0.692 61.298 62.100 -0.183 0.000 1.020 97 T CB 1.570 70.412 68.868 -0.042 0.000 1.056 97 T HN 0.153 nan 8.240 nan 0.000 0.480 98 F N -0.170 119.760 119.950 -0.034 0.000 2.598 98 F HA 0.705 5.231 4.527 -0.001 0.000 0.327 98 F C 1.105 176.902 175.800 -0.004 0.000 1.057 98 F CA -0.970 56.998 58.000 -0.053 0.000 0.957 98 F CB 1.451 40.362 39.000 -0.149 0.000 1.278 98 F HN 0.970 nan 8.300 nan 0.000 0.484 99 G N -0.045 108.902 108.800 0.245 0.000 2.569 99 G HA2 0.315 4.275 3.960 -0.001 0.000 0.249 99 G HA3 0.315 4.275 3.960 -0.001 0.000 0.249 99 G C 0.453 175.525 174.900 0.287 0.000 1.216 99 G CA -0.456 44.772 45.100 0.213 0.000 0.845 99 G HN 0.847 nan 8.290 nan 0.000 0.568 100 Q N 0.457 120.393 119.800 0.227 0.000 2.152 100 Q HA 0.196 4.536 4.340 -0.001 0.000 0.206 100 Q C 1.132 177.329 176.000 0.329 0.000 0.985 100 Q CA 0.898 56.836 55.803 0.225 0.000 0.863 100 Q CB -0.245 28.587 28.738 0.157 0.000 0.904 100 Q HN 1.581 nan 8.270 nan 0.000 0.422 101 G N -0.629 108.362 108.800 0.319 0.000 2.906 101 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.686 101 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.686 101 G C -0.823 174.115 174.900 0.064 0.000 1.170 101 G CA -0.390 44.781 45.100 0.117 0.000 0.775 101 G HN 0.114 nan 8.290 nan 0.000 0.630 102 T N 2.758 117.341 114.554 0.048 0.000 2.786 102 T HA 0.541 4.890 4.350 -0.001 0.000 0.283 102 T C 0.236 175.016 174.700 0.134 0.000 0.992 102 T CA -0.552 61.621 62.100 0.122 0.000 0.954 102 T CB 1.537 70.516 68.868 0.184 0.000 0.934 102 T HN 0.683 nan 8.240 nan 0.000 0.440 103 K N 3.477 123.950 120.400 0.122 0.000 2.183 103 K HA 0.548 4.868 4.320 -0.001 0.000 0.274 103 K C -0.809 175.918 176.600 0.211 0.000 1.009 103 K CA -0.558 55.823 56.287 0.156 0.000 0.888 103 K CB 0.832 33.403 32.500 0.118 0.000 1.078 103 K HN 0.327 nan 8.250 nan 0.000 0.459 104 V N 4.709 124.799 119.914 0.295 0.000 2.407 104 V HA 0.237 4.356 4.120 -0.001 0.000 0.278 104 V C -0.249 176.087 176.094 0.403 0.000 1.037 104 V CA -0.546 61.955 62.300 0.334 0.000 0.900 104 V CB 1.047 33.088 31.823 0.363 0.000 0.983 104 V HN 0.913 nan 8.190 nan 0.000 0.459 105 E N 3.443 123.853 120.200 0.350 0.000 2.266 105 E HA 0.601 4.950 4.350 -0.001 0.000 0.268 105 E C -0.865 175.774 176.600 0.066 0.000 0.879 105 E CA -0.980 55.545 56.400 0.210 0.000 0.762 105 E CB 2.340 32.191 29.700 0.251 0.000 1.199 105 E HN 0.387 nan 8.360 nan 0.000 0.422 106 V N 2.716 122.340 119.914 -0.483 0.000 2.458 106 V HA 0.038 4.158 4.120 -0.001 0.000 0.287 106 V C -0.085 175.893 176.094 -0.194 0.000 1.009 106 V CA 0.380 62.314 62.300 -0.610 0.000 1.091 106 V CB 0.262 31.554 31.823 -0.886 0.000 0.960 106 V HN 0.741 nan 8.190 nan 0.000 0.476 107 K N 6.300 126.685 120.400 -0.025 0.000 2.218 107 K HA 0.610 4.930 4.320 -0.001 0.000 0.276 107 K C 0.088 176.599 176.600 -0.148 0.000 1.022 107 K CA -0.584 55.722 56.287 0.032 0.000 0.946 107 K CB 0.678 33.259 32.500 0.135 0.000 1.000 107 K HN 0.982 nan 8.250 nan 0.000 0.468 108 R N -0.133 120.210 120.500 -0.263 0.000 2.909 108 R HA 0.343 4.683 4.340 -0.001 0.000 0.262 108 R C -1.004 175.255 176.300 -0.069 0.000 1.095 108 R CA -0.888 55.048 56.100 -0.274 0.000 0.965 108 R CB -0.069 29.931 30.300 -0.500 0.000 1.300 108 R HN 0.567 nan 8.270 nan 0.000 0.442 109 T N -1.191 113.345 114.554 -0.031 0.000 2.828 109 T HA 0.405 4.755 4.350 -0.001 0.000 0.290 109 T C 0.358 175.187 174.700 0.215 0.000 1.019 109 T CA -0.815 61.338 62.100 0.088 0.000 1.031 109 T CB 0.946 69.845 68.868 0.051 0.000 1.001 109 T HN 0.324 nan 8.240 nan 0.000 0.531 110 V N 1.668 121.716 119.914 0.224 0.000 2.572 110 V HA 0.499 4.619 4.120 -0.001 0.000 0.291 110 V C 0.627 176.866 176.094 0.241 0.000 1.039 110 V CA -0.014 62.452 62.300 0.277 0.000 1.055 110 V CB 0.042 31.975 31.823 0.183 0.000 0.969 110 V HN 1.235 nan 8.190 nan 0.000 0.482 111 A N 4.816 127.824 122.820 0.313 0.000 2.381 111 A HA 0.862 5.182 4.320 -0.001 0.000 0.299 111 A C -0.115 177.624 177.584 0.258 0.000 1.049 111 A CA -0.221 51.955 52.037 0.231 0.000 0.715 111 A CB 1.434 20.542 19.000 0.181 0.000 1.222 111 A HN 1.203 nan 8.150 nan 0.000 0.428 112 A N 3.690 126.631 122.820 0.202 0.000 2.304 112 A HA 0.822 5.142 4.320 -0.001 0.000 0.271 112 A C -2.320 175.301 177.584 0.062 0.000 1.091 112 A CA -1.517 50.620 52.037 0.167 0.000 0.812 112 A CB -0.067 19.021 19.000 0.147 0.000 1.056 112 A HN 0.622 nan 8.150 nan 0.000 0.489 113 P HA 0.229 nan 4.420 nan 0.000 0.277 113 P C -0.771 176.499 177.300 -0.050 0.000 1.240 113 P CA -0.208 62.873 63.100 -0.032 0.000 0.798 113 P CB 1.133 32.645 31.700 -0.314 0.000 0.979 114 S N 1.129 116.825 115.700 -0.007 0.000 2.434 114 S HA 0.296 4.766 4.470 -0.001 0.000 0.318 114 S C 0.307 174.666 174.600 -0.400 0.000 1.062 114 S CA -0.667 57.431 58.200 -0.171 0.000 1.116 114 S CB 0.222 63.434 63.200 0.019 0.000 0.977 114 S HN 0.196 nan 8.310 nan 0.000 0.480 115 V N 3.772 123.382 119.914 -0.507 0.000 2.649 115 V HA 0.500 4.619 4.120 -0.001 0.000 0.292 115 V C -0.590 175.037 176.094 -0.777 0.000 1.055 115 V CA -0.310 61.722 62.300 -0.446 0.000 1.023 115 V CB 0.041 31.699 31.823 -0.275 0.000 0.992 115 V HN 0.745 nan 8.190 nan 0.000 0.480 116 F N 3.843 123.736 119.950 -0.094 0.000 2.617 116 F HA 0.506 5.033 4.527 -0.001 0.000 0.325 116 F C -0.294 175.354 175.800 -0.254 0.000 1.179 116 F CA -0.402 57.461 58.000 -0.230 0.000 0.965 116 F CB 1.619 40.455 39.000 -0.274 0.000 1.232 116 F HN 0.320 nan 8.300 nan 0.000 0.461 117 I N 4.776 125.279 120.570 -0.112 0.000 2.337 117 I HA 0.412 4.582 4.170 -0.001 0.000 0.285 117 I C -1.216 174.870 176.117 -0.052 0.000 1.041 117 I CA -0.466 60.856 61.300 0.037 0.000 1.199 117 I CB 0.090 38.184 38.000 0.157 0.000 1.370 117 I HN 0.379 nan 8.210 nan 0.000 0.470 118 F N 9.445 129.474 119.950 0.132 0.000 2.445 118 F HA 0.410 4.937 4.527 -0.001 0.000 0.359 118 F C -1.836 173.880 175.800 -0.141 0.000 1.101 118 F CA -1.963 56.028 58.000 -0.016 0.000 1.177 118 F CB 0.311 39.313 39.000 0.004 0.000 1.110 118 F HN 0.337 nan 8.300 nan 0.000 0.522 119 P HA 0.260 nan 4.420 nan 0.000 0.284 119 P C -2.683 174.485 177.300 -0.220 0.000 1.258 119 P CA -2.023 60.764 63.100 -0.523 0.000 0.824 119 P CB 0.666 31.734 31.700 -1.054 0.000 1.038 120 P HA -0.015 nan 4.420 nan 0.000 0.262 120 P C 0.204 177.412 177.300 -0.152 0.000 1.182 120 P CA 0.617 63.556 63.100 -0.268 0.000 0.761 120 P CB 0.025 31.388 31.700 -0.562 0.000 0.795 121 S N 1.637 117.270 115.700 -0.112 0.000 2.564 121 S HA 0.075 4.545 4.470 -0.001 0.000 0.278 121 S C 0.822 175.393 174.600 -0.048 0.000 1.333 121 S CA -0.604 57.557 58.200 -0.065 0.000 1.048 121 S CB 0.608 63.771 63.200 -0.062 0.000 0.900 121 S HN 0.402 nan 8.310 nan 0.000 0.505 122 D N 1.674 122.065 120.400 -0.016 0.000 2.265 122 D HA -0.153 4.487 4.640 -0.001 0.000 0.208 122 D C 1.799 178.098 176.300 -0.002 0.000 0.977 122 D CA 1.240 55.244 54.000 0.007 0.000 0.871 122 D CB -0.056 40.755 40.800 0.019 0.000 0.925 122 D HN 0.899 nan 8.370 nan 0.000 0.485 123 E N 0.874 121.064 120.200 -0.017 0.000 2.230 123 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 123 E C 1.918 178.503 176.600 -0.025 0.000 0.987 123 E CA 0.335 56.725 56.400 -0.018 0.000 0.841 123 E CB -0.424 29.264 29.700 -0.021 0.000 0.783 123 E HN 0.304 nan 8.360 nan 0.000 0.481 124 Q N 0.864 120.638 119.800 -0.042 0.000 2.245 124 Q HA 0.005 4.344 4.340 -0.001 0.000 0.201 124 Q C 2.297 178.270 176.000 -0.044 0.000 0.955 124 Q CA 0.329 56.100 55.803 -0.053 0.000 0.870 124 Q CB 0.049 28.738 28.738 -0.082 0.000 0.945 124 Q HN 0.303 nan 8.270 nan 0.000 0.461 125 L N 0.578 121.781 121.223 -0.033 0.000 2.201 125 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 125 L C 2.302 179.183 176.870 0.018 0.000 1.105 125 L CA 0.777 55.618 54.840 0.002 0.000 0.775 125 L CB -0.226 41.859 42.059 0.044 0.000 0.913 125 L HN 0.079 nan 8.230 nan 0.000 0.440 126 K N -0.552 119.853 120.400 0.007 0.000 2.057 126 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 126 K C 2.234 178.836 176.600 0.004 0.000 1.050 126 K CA 1.439 57.732 56.287 0.009 0.000 0.935 126 K CB -0.622 31.881 32.500 0.004 0.000 0.715 126 K HN 0.178 nan 8.250 nan 0.000 0.439 127 S N -0.100 115.596 115.700 -0.006 0.000 2.493 127 S HA -0.120 4.349 4.470 -0.001 0.000 0.243 127 S C 1.480 176.077 174.600 -0.005 0.000 0.991 127 S CA 1.754 59.948 58.200 -0.010 0.000 0.957 127 S CB -0.321 62.867 63.200 -0.021 0.000 0.756 127 S HN 0.562 nan 8.310 nan 0.000 0.521 128 G N -0.473 108.328 108.800 0.003 0.000 2.284 128 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.230 128 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.230 128 G C 0.406 175.311 174.900 0.008 0.000 1.021 128 G CA 0.552 45.660 45.100 0.012 0.000 0.619 128 G HN 0.898 nan 8.290 nan 0.000 0.510 129 T N 0.090 114.634 114.554 -0.015 0.000 2.934 129 T HA 0.771 5.121 4.350 -0.001 0.000 0.283 129 T C -0.231 174.422 174.700 -0.078 0.000 1.005 129 T CA 0.813 62.892 62.100 -0.036 0.000 1.041 129 T CB 1.416 70.258 68.868 -0.043 0.000 1.042 129 T HN 1.752 nan 8.240 nan 0.000 0.505 130 A N 2.582 125.327 122.820 -0.125 0.000 2.499 130 A HA 0.598 4.918 4.320 -0.001 0.000 0.280 130 A C -0.332 177.089 177.584 -0.271 0.000 1.135 130 A CA -0.626 51.251 52.037 -0.267 0.000 0.744 130 A CB 1.223 19.956 19.000 -0.445 0.000 1.213 130 A HN 0.658 nan 8.150 nan 0.000 0.434 131 S N 1.433 116.995 115.700 -0.230 0.000 2.410 131 S HA 0.426 4.896 4.470 -0.001 0.000 0.304 131 S C 0.012 174.504 174.600 -0.180 0.000 1.095 131 S CA -0.352 57.735 58.200 -0.188 0.000 1.089 131 S CB 0.817 63.943 63.200 -0.124 0.000 0.968 131 S HN 0.599 nan 8.310 nan 0.000 0.480 132 V N 5.116 124.908 119.914 -0.204 0.000 2.368 132 V HA 0.285 4.404 4.120 -0.001 0.000 0.266 132 V C 0.153 176.304 176.094 0.094 0.000 1.045 132 V CA -0.631 61.636 62.300 -0.055 0.000 0.899 132 V CB 0.891 32.683 31.823 -0.052 0.000 1.006 132 V HN 0.587 nan 8.190 nan 0.000 0.470 133 V N 4.433 124.520 119.914 0.289 0.000 2.509 133 V HA 0.320 4.440 4.120 -0.001 0.000 0.284 133 V C 0.139 176.601 176.094 0.612 0.000 1.047 133 V CA -0.344 62.206 62.300 0.416 0.000 0.952 133 V CB 1.584 33.574 31.823 0.278 0.000 0.988 133 V HN 0.998 nan 8.190 nan 0.000 0.469 134 c N 7.139 126.089 118.600 0.584 0.000 2.322 134 c HA 0.697 5.267 4.570 -0.001 0.000 0.324 134 c C -0.491 173.778 174.090 0.298 0.000 1.249 134 c CA -0.726 55.819 56.329 0.359 0.000 1.453 134 c CB 0.201 42.758 42.510 0.078 0.000 2.145 134 c HN 0.861 nan 8.230 nan 0.000 0.466 135 L N 7.345 128.762 121.223 0.324 0.000 2.277 135 L HA 0.662 5.002 4.340 -0.001 0.000 0.284 135 L C -0.941 176.096 176.870 0.280 0.000 1.028 135 L CA -0.035 55.010 54.840 0.342 0.000 0.835 135 L CB 0.711 43.056 42.059 0.476 0.000 1.215 135 L HN 0.584 nan 8.230 nan 0.000 0.425 136 L N 5.207 126.536 121.223 0.176 0.000 2.326 136 L HA 0.471 4.811 4.340 -0.001 0.000 0.278 136 L C 0.000 177.044 176.870 0.290 0.000 1.092 136 L CA 0.276 55.152 54.840 0.060 0.000 0.810 136 L CB 0.880 42.790 42.059 -0.248 0.000 1.153 136 L HN 0.612 nan 8.230 nan 0.000 0.439 137 N N 2.241 121.127 118.700 0.310 0.000 2.296 137 N HA 0.339 5.078 4.740 -0.001 0.000 0.294 137 N C -0.891 174.835 175.510 0.359 0.000 1.033 137 N CA -0.512 52.771 53.050 0.388 0.000 0.839 137 N CB 1.095 39.862 38.487 0.467 0.000 1.395 137 N HN 0.400 nan 8.380 nan 0.000 0.479 138 N N 1.362 120.224 118.700 0.270 0.000 2.669 138 N HA -0.226 4.514 4.740 -0.001 0.000 0.266 138 N C -1.037 174.577 175.510 0.173 0.000 1.024 138 N CA 0.890 54.020 53.050 0.132 0.000 0.766 138 N CB -1.394 37.151 38.487 0.098 0.000 0.898 138 N HN 0.441 nan 8.380 nan 0.000 0.548 139 F N -1.313 118.659 119.950 0.037 0.000 2.509 139 F HA 0.834 5.361 4.527 -0.001 0.000 0.334 139 F C -0.205 175.688 175.800 0.155 0.000 1.060 139 F CA -1.521 56.453 58.000 -0.043 0.000 0.997 139 F CB 1.129 39.918 39.000 -0.352 0.000 1.271 139 F HN 0.060 nan 8.300 nan 0.000 0.488 140 Y N 1.647 122.039 120.300 0.152 0.000 2.409 140 Y HA 0.412 4.962 4.550 -0.001 0.000 0.321 140 Y C -3.002 173.149 175.900 0.418 0.000 1.209 140 Y CA -2.081 56.157 58.100 0.230 0.000 1.086 140 Y CB 2.013 40.536 38.460 0.105 0.000 1.320 140 Y HN 0.533 nan 8.280 nan 0.000 0.440 141 P HA 0.159 nan 4.420 nan 0.000 0.286 141 P C 0.353 177.661 177.300 0.013 0.000 1.293 141 P CA -0.102 62.670 63.100 -0.547 0.000 0.770 141 P CB 1.111 32.527 31.700 -0.475 0.000 1.206 142 R N 0.674 121.017 120.500 -0.262 0.000 2.097 142 R HA -0.124 4.215 4.340 -0.001 0.000 0.236 142 R C 0.776 177.169 176.300 0.155 0.000 1.135 142 R CA 1.332 57.263 56.100 -0.283 0.000 0.934 142 R CB -1.400 28.544 30.300 -0.593 0.000 0.846 142 R HN 0.640 nan 8.270 nan 0.000 0.431 143 E N 1.459 121.693 120.200 0.056 0.000 3.089 143 E HA 0.074 4.424 4.350 -0.001 0.000 0.226 143 E C -0.788 175.924 176.600 0.187 0.000 1.083 143 E CA 0.518 56.965 56.400 0.078 0.000 0.938 143 E CB -0.331 29.369 29.700 -0.000 0.000 0.942 143 E HN 0.258 nan 8.360 nan 0.000 0.549 144 A N 3.293 126.198 122.820 0.141 0.000 2.549 144 A HA 0.623 4.943 4.320 -0.001 0.000 0.297 144 A C -0.923 176.648 177.584 -0.022 0.000 1.061 144 A CA -1.004 51.066 52.037 0.054 0.000 0.690 144 A CB 1.988 20.865 19.000 -0.205 0.000 1.287 144 A HN 0.313 nan 8.150 nan 0.000 0.402 145 K N 0.438 120.806 120.400 -0.054 0.000 2.328 145 K HA 0.757 5.076 4.320 -0.001 0.000 0.246 145 K C -1.441 175.106 176.600 -0.087 0.000 0.955 145 K CA -0.508 55.749 56.287 -0.049 0.000 0.817 145 K CB 2.121 34.600 32.500 -0.034 0.000 1.208 145 K HN 0.531 nan 8.250 nan 0.000 0.432 146 V N 3.059 122.933 119.914 -0.066 0.000 2.588 146 V HA 0.378 4.497 4.120 -0.001 0.000 0.304 146 V C -0.814 175.223 176.094 -0.095 0.000 1.042 146 V CA -0.901 61.327 62.300 -0.121 0.000 0.877 146 V CB 2.000 33.769 31.823 -0.090 0.000 0.996 146 V HN 0.553 nan 8.190 nan 0.000 0.425 147 Q N 3.035 122.731 119.800 -0.174 0.000 2.309 147 Q HA 0.360 4.700 4.340 -0.001 0.000 0.270 147 Q C -1.434 174.475 176.000 -0.152 0.000 1.023 147 Q CA -0.241 55.511 55.803 -0.086 0.000 0.758 147 Q CB 2.611 31.314 28.738 -0.058 0.000 1.247 147 Q HN 0.754 nan 8.270 nan 0.000 0.455 148 W N 2.331 123.633 121.300 0.004 0.000 2.315 148 W HA 0.346 5.006 4.660 -0.001 0.000 0.316 148 W C 0.418 176.921 176.519 -0.026 0.000 1.211 148 W CA -0.272 57.078 57.345 0.008 0.000 1.201 148 W CB 1.130 30.609 29.460 0.031 0.000 1.184 148 W HN 0.192 nan 8.180 nan 0.000 0.544 149 K N 2.997 123.511 120.400 0.191 0.000 2.656 149 K HA 0.356 4.675 4.320 -0.001 0.000 0.241 149 K C -1.351 175.228 176.600 -0.034 0.000 0.967 149 K CA -0.693 55.623 56.287 0.048 0.000 0.946 149 K CB 1.676 34.169 32.500 -0.012 0.000 1.164 149 K HN 0.135 nan 8.250 nan 0.000 0.459 150 V N 3.517 123.352 119.914 -0.131 0.000 2.364 150 V HA 0.076 4.196 4.120 -0.001 0.000 0.272 150 V C 0.028 175.934 176.094 -0.315 0.000 1.036 150 V CA -0.304 61.755 62.300 -0.402 0.000 0.880 150 V CB 0.905 32.380 31.823 -0.580 0.000 0.991 150 V HN 0.828 nan 8.190 nan 0.000 0.460 151 D N 4.751 124.990 120.400 -0.268 0.000 2.699 151 D HA -0.181 4.458 4.640 -0.001 0.000 0.239 151 D C 0.823 177.080 176.300 -0.071 0.000 1.136 151 D CA 0.882 54.819 54.000 -0.106 0.000 0.668 151 D CB -0.996 39.835 40.800 0.051 0.000 1.060 151 D HN 0.829 nan 8.370 nan 0.000 0.429 152 N N -2.641 116.010 118.700 -0.081 0.000 2.678 152 N HA -0.245 4.495 4.740 -0.001 0.000 0.250 152 N C -0.002 175.484 175.510 -0.040 0.000 1.136 152 N CA 1.431 54.450 53.050 -0.052 0.000 0.757 152 N CB -1.177 37.287 38.487 -0.038 0.000 1.135 152 N HN 0.628 nan 8.380 nan 0.000 0.565 153 A N 0.596 123.385 122.820 -0.051 0.000 2.280 153 A HA 0.439 4.759 4.320 -0.001 0.000 0.320 153 A C 0.489 178.055 177.584 -0.029 0.000 1.366 153 A CA -0.531 51.484 52.037 -0.036 0.000 0.938 153 A CB 0.566 19.543 19.000 -0.038 0.000 1.157 153 A HN 0.278 nan 8.150 nan 0.000 0.536 154 L N 3.128 124.345 121.223 -0.010 0.000 2.615 154 L HA 0.039 4.379 4.340 -0.001 0.000 0.271 154 L C -0.187 176.696 176.870 0.021 0.000 1.183 154 L CA 0.718 55.565 54.840 0.011 0.000 0.933 154 L CB 0.194 42.258 42.059 0.009 0.000 1.199 154 L HN 0.675 nan 8.230 nan 0.000 0.487 155 Q N 3.372 123.202 119.800 0.051 0.000 2.306 155 Q HA 0.327 4.667 4.340 -0.001 0.000 0.241 155 Q C -0.467 175.572 176.000 0.064 0.000 0.948 155 Q CA -0.076 55.757 55.803 0.050 0.000 0.886 155 Q CB 1.636 30.417 28.738 0.072 0.000 1.227 155 Q HN 0.673 nan 8.270 nan 0.000 0.457 156 S N -0.986 114.739 115.700 0.041 0.000 2.603 156 S HA 0.515 4.984 4.470 -0.001 0.000 0.274 156 S C 0.078 174.694 174.600 0.028 0.000 1.168 156 S CA 0.378 58.603 58.200 0.042 0.000 0.963 156 S CB 0.705 63.925 63.200 0.032 0.000 1.078 156 S HN 0.863 nan 8.310 nan 0.000 0.477 157 G N 3.962 112.782 108.800 0.032 0.000 2.143 157 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.249 157 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.249 157 G C -0.105 174.799 174.900 0.007 0.000 0.981 157 G CA 0.529 45.641 45.100 0.020 0.000 0.665 157 G HN 1.128 nan 8.290 nan 0.000 0.528 158 N N -0.031 118.667 118.700 -0.002 0.000 2.338 158 N HA 0.470 5.210 4.740 -0.001 0.000 0.251 158 N C 0.140 175.602 175.510 -0.080 0.000 1.199 158 N CA 0.362 53.390 53.050 -0.038 0.000 0.879 158 N CB 0.688 39.147 38.487 -0.048 0.000 1.159 158 N HN 0.740 nan 8.380 nan 0.000 0.514 159 S N -1.438 114.237 115.700 -0.040 0.000 2.596 159 S HA 0.573 5.043 4.470 -0.001 0.000 0.270 159 S C -1.336 173.276 174.600 0.020 0.000 1.155 159 S CA -0.963 57.207 58.200 -0.051 0.000 0.827 159 S CB 2.156 65.326 63.200 -0.049 0.000 1.130 159 S HN 0.102 nan 8.310 nan 0.000 0.467 160 Q N 0.134 119.956 119.800 0.037 0.000 2.421 160 Q HA 0.612 4.952 4.340 -0.001 0.000 0.280 160 Q C -1.560 174.499 176.000 0.098 0.000 1.085 160 Q CA -0.757 55.082 55.803 0.059 0.000 0.807 160 Q CB 2.744 31.501 28.738 0.032 0.000 1.405 160 Q HN 0.868 nan 8.270 nan 0.000 0.419 161 E N -0.377 119.880 120.200 0.095 0.000 2.366 161 E HA 0.649 4.999 4.350 -0.001 0.000 0.278 161 E C -1.520 175.136 176.600 0.093 0.000 0.923 161 E CA -0.854 55.614 56.400 0.113 0.000 0.761 161 E CB 1.976 31.755 29.700 0.132 0.000 1.231 161 E HN 0.496 nan 8.360 nan 0.000 0.443 162 S N 1.081 116.841 115.700 0.101 0.000 2.594 162 S HA 0.589 5.059 4.470 -0.001 0.000 0.296 162 S C -0.432 174.235 174.600 0.112 0.000 1.124 162 S CA -0.750 57.503 58.200 0.089 0.000 1.011 162 S CB 1.370 64.612 63.200 0.072 0.000 1.016 162 S HN 0.397 nan 8.310 nan 0.000 0.485 163 V N 2.180 122.158 119.914 0.107 0.000 2.612 163 V HA 0.578 4.698 4.120 -0.001 0.000 0.301 163 V C 0.853 177.019 176.094 0.120 0.000 1.046 163 V CA -0.615 61.762 62.300 0.130 0.000 0.946 163 V CB 1.771 33.656 31.823 0.103 0.000 1.003 163 V HN 0.989 nan 8.190 nan 0.000 0.459 164 T N 1.823 116.462 114.554 0.142 0.000 2.918 164 T HA 0.362 4.711 4.350 -0.001 0.000 0.283 164 T C -0.239 174.575 174.700 0.190 0.000 1.001 164 T CA -0.242 61.931 62.100 0.121 0.000 1.041 164 T CB 1.327 70.245 68.868 0.083 0.000 1.028 164 T HN 0.888 nan 8.240 nan 0.000 0.511 165 E N 1.876 122.150 120.200 0.123 0.000 2.318 165 E HA 0.200 4.550 4.350 -0.001 0.000 0.265 165 E C -0.292 176.287 176.600 -0.034 0.000 1.069 165 E CA -0.498 55.983 56.400 0.135 0.000 0.893 165 E CB 0.521 30.269 29.700 0.080 0.000 1.076 165 E HN 0.376 nan 8.360 nan 0.000 0.414 166 Q N 2.058 121.767 119.800 -0.151 0.000 2.757 166 Q HA -0.141 4.199 4.340 -0.001 0.000 0.366 166 Q C -0.583 175.238 176.000 -0.299 0.000 1.083 166 Q CA 0.925 56.454 55.803 -0.456 0.000 1.146 166 Q CB 0.151 28.709 28.738 -0.299 0.000 1.060 166 Q HN 0.551 nan 8.270 nan 0.000 0.416 167 D N 0.838 121.030 120.400 -0.345 0.000 2.390 167 D HA -0.004 4.635 4.640 -0.001 0.000 0.249 167 D C 0.876 177.059 176.300 -0.196 0.000 1.144 167 D CA 0.211 54.080 54.000 -0.218 0.000 0.880 167 D CB 0.869 41.547 40.800 -0.204 0.000 1.182 167 D HN 0.509 nan 8.370 nan 0.000 0.451 168 S N 3.363 118.984 115.700 -0.133 0.000 2.442 168 S HA -0.217 4.253 4.470 -0.001 0.000 0.236 168 S C 1.416 175.949 174.600 -0.112 0.000 1.007 168 S CA 1.138 59.273 58.200 -0.109 0.000 0.965 168 S CB -0.026 63.135 63.200 -0.066 0.000 0.773 168 S HN 0.697 nan 8.310 nan 0.000 0.504 169 K N 0.690 121.022 120.400 -0.113 0.000 2.309 169 K HA 0.231 4.551 4.320 -0.001 0.000 0.210 169 K C 1.166 177.688 176.600 -0.129 0.000 1.114 169 K CA 0.430 56.656 56.287 -0.102 0.000 0.912 169 K CB -0.307 32.150 32.500 -0.072 0.000 1.198 169 K HN 0.051 nan 8.250 nan 0.000 0.471 170 D N 1.207 121.524 120.400 -0.139 0.000 2.183 170 D HA -0.022 4.618 4.640 -0.001 0.000 0.203 170 D C 0.020 176.175 176.300 -0.241 0.000 0.969 170 D CA 1.137 55.044 54.000 -0.155 0.000 0.842 170 D CB 0.185 40.909 40.800 -0.126 0.000 0.957 170 D HN 0.253 nan 8.370 nan 0.000 0.484 171 S N -0.763 114.758 115.700 -0.299 0.000 3.490 171 S HA -0.145 4.325 4.470 -0.001 0.000 0.301 171 S C 0.381 174.680 174.600 -0.503 0.000 1.233 171 S CA 0.933 58.874 58.200 -0.431 0.000 0.914 171 S CB -1.866 61.047 63.200 -0.479 0.000 1.047 171 S HN 0.537 nan 8.310 nan 0.000 0.602 172 T N -0.505 113.822 114.554 -0.378 0.000 2.823 172 T HA 0.725 5.074 4.350 -0.001 0.000 0.279 172 T C -0.275 174.182 174.700 -0.406 0.000 0.998 172 T CA -0.665 61.266 62.100 -0.282 0.000 0.994 172 T CB 1.025 69.814 68.868 -0.131 0.000 0.960 172 T HN 0.146 nan 8.240 nan 0.000 0.448 173 Y N 1.027 121.117 120.300 -0.350 0.000 2.316 173 Y HA 0.558 5.108 4.550 -0.001 0.000 0.324 173 Y C 1.046 176.547 175.900 -0.665 0.000 1.267 173 Y CA -0.530 57.254 58.100 -0.528 0.000 1.311 173 Y CB 1.379 39.427 38.460 -0.687 0.000 1.267 173 Y HN 0.679 nan 8.280 nan 0.000 0.516 174 S N 2.230 117.876 115.700 -0.091 0.000 2.594 174 S HA 0.549 5.019 4.470 -0.001 0.000 0.296 174 S C -1.489 173.306 174.600 0.325 0.000 1.124 174 S CA -0.703 57.604 58.200 0.179 0.000 1.011 174 S CB 0.895 64.175 63.200 0.133 0.000 1.016 174 S HN 0.553 nan 8.310 nan 0.000 0.485 175 L N 3.731 125.279 121.223 0.542 0.000 2.365 175 L HA 0.765 5.105 4.340 -0.001 0.000 0.273 175 L C -0.227 176.793 176.870 0.250 0.000 1.000 175 L CA -0.206 54.853 54.840 0.366 0.000 0.819 175 L CB 1.747 44.045 42.059 0.399 0.000 1.284 175 L HN 0.721 nan 8.230 nan 0.000 0.418 176 S N 2.452 118.273 115.700 0.201 0.000 2.578 176 S HA 0.770 5.240 4.470 -0.001 0.000 0.301 176 S C -0.638 174.081 174.600 0.198 0.000 1.091 176 S CA -0.581 57.735 58.200 0.195 0.000 1.032 176 S CB 1.885 65.178 63.200 0.155 0.000 1.064 176 S HN 0.602 nan 8.310 nan 0.000 0.508 177 S N 1.528 117.383 115.700 0.258 0.000 2.689 177 S HA 0.575 5.044 4.470 -0.001 0.000 0.274 177 S C -0.823 174.036 174.600 0.431 0.000 1.176 177 S CA -0.593 57.803 58.200 0.327 0.000 1.014 177 S CB 0.927 64.345 63.200 0.363 0.000 1.071 177 S HN 1.131 nan 8.310 nan 0.000 0.478 178 T N 2.945 117.634 114.554 0.225 0.000 2.795 178 T HA 0.564 4.914 4.350 -0.001 0.000 0.282 178 T C -0.367 174.189 174.700 -0.240 0.000 0.980 178 T CA -0.853 61.278 62.100 0.051 0.000 1.012 178 T CB 1.123 69.993 68.868 0.004 0.000 0.936 178 T HN 0.498 nan 8.240 nan 0.000 0.457 179 L N 4.194 125.026 121.223 -0.652 0.000 2.255 179 L HA 0.423 4.763 4.340 -0.001 0.000 0.289 179 L C -0.513 176.101 176.870 -0.426 0.000 1.046 179 L CA -0.081 54.238 54.840 -0.869 0.000 0.816 179 L CB 0.571 41.623 42.059 -1.679 0.000 1.197 179 L HN 0.934 nan 8.230 nan 0.000 0.427 180 T N 6.459 120.857 114.554 -0.260 0.000 2.794 180 T HA 0.757 5.106 4.350 -0.001 0.000 0.280 180 T C -0.358 174.279 174.700 -0.106 0.000 0.987 180 T CA -0.431 61.572 62.100 -0.161 0.000 0.993 180 T CB 1.660 70.463 68.868 -0.108 0.000 0.939 180 T HN 0.494 nan 8.240 nan 0.000 0.449 181 L N -0.294 120.884 121.223 -0.075 0.000 2.838 181 L HA 0.781 5.121 4.340 -0.001 0.000 0.266 181 L C 0.261 177.135 176.870 0.006 0.000 1.040 181 L CA -1.288 53.543 54.840 -0.014 0.000 0.906 181 L CB 0.688 42.768 42.059 0.034 0.000 1.501 181 L HN 0.591 nan 8.230 nan 0.000 0.407 182 S N -0.175 115.549 115.700 0.040 0.000 2.633 182 S HA 0.324 4.794 4.470 -0.001 0.000 0.257 182 S C 0.750 175.412 174.600 0.103 0.000 1.265 182 S CA 0.265 58.495 58.200 0.050 0.000 0.980 182 S CB 0.398 63.629 63.200 0.050 0.000 1.017 182 S HN 0.938 nan 8.310 nan 0.000 0.577 183 K N -0.597 119.867 120.400 0.107 0.000 2.262 183 K HA 0.299 4.618 4.320 -0.001 0.000 0.200 183 K C 2.023 178.728 176.600 0.174 0.000 1.049 183 K CA 0.652 57.048 56.287 0.182 0.000 0.979 183 K CB -0.572 32.012 32.500 0.140 0.000 0.773 183 K HN 0.548 nan 8.250 nan 0.000 0.474 184 A N 2.067 124.956 122.820 0.115 0.000 1.978 184 A HA -0.181 4.139 4.320 -0.001 0.000 0.220 184 A C 1.223 178.871 177.584 0.107 0.000 1.170 184 A CA 1.972 54.061 52.037 0.087 0.000 0.636 184 A CB -0.383 18.654 19.000 0.062 0.000 0.810 184 A HN 0.334 nan 8.150 nan 0.000 0.448 185 D N -2.612 117.882 120.400 0.157 0.000 2.301 185 D HA 0.013 4.653 4.640 -0.001 0.000 0.206 185 D C 1.542 178.044 176.300 0.337 0.000 0.979 185 D CA 0.696 54.831 54.000 0.225 0.000 0.874 185 D CB -0.358 40.567 40.800 0.207 0.000 0.968 185 D HN 0.537 nan 8.370 nan 0.000 0.510 186 Y N 2.159 122.572 120.300 0.188 0.000 2.242 186 Y HA -0.087 4.463 4.550 -0.001 0.000 0.291 186 Y C 1.668 177.704 175.900 0.227 0.000 1.137 186 Y CA 1.272 59.500 58.100 0.212 0.000 1.181 186 Y CB 0.173 38.667 38.460 0.057 0.000 0.989 186 Y HN -0.164 nan 8.280 nan 0.000 0.527 187 E N 0.183 120.381 120.200 -0.002 0.000 2.482 187 E HA -0.098 4.252 4.350 -0.001 0.000 0.196 187 E C 1.391 177.964 176.600 -0.046 0.000 1.047 187 E CA 0.471 56.820 56.400 -0.084 0.000 0.869 187 E CB -0.015 29.687 29.700 0.003 0.000 0.836 187 E HN 0.449 nan 8.360 nan 0.000 0.520 188 K N 0.253 120.661 120.400 0.013 0.000 2.387 188 K HA 0.033 4.353 4.320 -0.001 0.000 0.198 188 K C 0.064 176.480 176.600 -0.307 0.000 1.022 188 K CA 0.225 56.456 56.287 -0.095 0.000 1.128 188 K CB 0.389 32.849 32.500 -0.066 0.000 0.853 188 K HN 0.083 nan 8.250 nan 0.000 0.523 189 H N -1.451 117.608 119.070 -0.018 0.000 2.949 189 H HA 0.144 4.700 4.556 -0.001 0.000 0.356 189 H C -0.083 175.219 175.328 -0.042 0.000 1.212 189 H CA -0.525 55.480 56.048 -0.073 0.000 1.136 189 H CB 2.323 31.970 29.762 -0.193 0.000 1.869 189 H HN -0.196 nan 8.280 nan 0.000 0.556 190 K N 0.162 120.580 120.400 0.030 0.000 2.412 190 K HA 0.182 4.502 4.320 -0.001 0.000 0.201 190 K C -0.473 176.143 176.600 0.026 0.000 1.275 190 K CA 0.412 56.727 56.287 0.046 0.000 0.910 190 K CB 0.704 33.209 32.500 0.008 0.000 1.346 190 K HN 0.241 nan 8.250 nan 0.000 0.490 191 V N 2.752 122.585 119.914 -0.135 0.000 2.383 191 V HA 0.378 4.498 4.120 -0.001 0.000 0.275 191 V C -1.086 174.748 176.094 -0.434 0.000 1.036 191 V CA -0.742 61.447 62.300 -0.184 0.000 0.889 191 V CB 0.616 32.370 31.823 -0.116 0.000 0.985 191 V HN 0.071 nan 8.190 nan 0.000 0.459 192 Y N 2.709 122.747 120.300 -0.436 0.000 2.328 192 Y HA 0.751 5.300 4.550 -0.001 0.000 0.336 192 Y C 0.328 176.105 175.900 -0.206 0.000 0.960 192 Y CA -0.532 57.353 58.100 -0.359 0.000 1.134 192 Y CB 2.097 40.161 38.460 -0.661 0.000 1.166 192 Y HN 0.785 nan 8.280 nan 0.000 0.464 193 A N 1.977 124.842 122.820 0.074 0.000 2.374 193 A HA 0.554 4.873 4.320 -0.001 0.000 0.305 193 A C -1.335 176.152 177.584 -0.161 0.000 1.053 193 A CA -0.672 51.358 52.037 -0.011 0.000 0.726 193 A CB 0.845 19.814 19.000 -0.053 0.000 1.229 193 A HN 0.864 nan 8.150 nan 0.000 0.431 194 c N 3.157 121.554 118.600 -0.339 0.000 2.176 194 c HA 0.473 5.043 4.570 -0.001 0.000 0.329 194 c C 0.288 174.159 174.090 -0.365 0.000 1.113 194 c CA -0.400 55.542 56.329 -0.645 0.000 1.562 194 c CB -1.331 40.696 42.510 -0.805 0.000 2.040 194 c HN 0.845 nan 8.230 nan 0.000 0.460 195 E N 4.254 124.280 120.200 -0.289 0.000 2.180 195 E HA 0.379 4.728 4.350 -0.001 0.000 0.283 195 E C -0.992 175.490 176.600 -0.198 0.000 1.061 195 E CA -0.077 56.209 56.400 -0.190 0.000 0.861 195 E CB 0.939 30.562 29.700 -0.129 0.000 1.056 195 E HN 0.605 nan 8.360 nan 0.000 0.407 196 V N 4.625 124.432 119.914 -0.177 0.000 2.384 196 V HA 0.273 4.392 4.120 -0.001 0.000 0.287 196 V C -0.001 176.021 176.094 -0.119 0.000 1.020 196 V CA -0.599 61.600 62.300 -0.169 0.000 0.850 196 V CB 1.827 33.531 31.823 -0.198 0.000 0.987 196 V HN 0.682 nan 8.190 nan 0.000 0.436 197 T N 4.133 118.628 114.554 -0.099 0.000 2.823 197 T HA 0.653 5.003 4.350 -0.001 0.000 0.279 197 T C -1.023 173.667 174.700 -0.016 0.000 0.998 197 T CA -0.363 61.702 62.100 -0.058 0.000 0.994 197 T CB 1.113 69.948 68.868 -0.055 0.000 0.960 197 T HN 0.860 nan 8.240 nan 0.000 0.448 198 H N 0.924 119.930 119.070 -0.106 0.000 3.046 198 H HA 0.285 4.840 4.556 -0.001 0.000 0.363 198 H C 0.590 175.893 175.328 -0.041 0.000 1.203 198 H CA -0.751 55.243 56.048 -0.089 0.000 1.169 198 H CB 1.564 31.259 29.762 -0.113 0.000 1.851 198 H HN 0.571 nan 8.280 nan 0.000 0.546 199 Q N 1.938 121.310 119.800 -0.713 0.000 2.541 199 Q HA 0.095 4.435 4.340 -0.001 0.000 0.215 199 Q C 0.776 176.598 176.000 -0.297 0.000 0.977 199 Q CA 1.280 56.830 55.803 -0.421 0.000 0.934 199 Q CB 0.222 28.751 28.738 -0.348 0.000 0.988 199 Q HN 0.645 nan 8.270 nan 0.000 0.521 200 G N 0.479 109.128 108.800 -0.252 0.000 3.126 200 G HA2 0.262 4.221 3.960 -0.001 0.000 0.224 200 G HA3 0.262 4.221 3.960 -0.001 0.000 0.224 200 G C -0.037 174.929 174.900 0.110 0.000 1.142 200 G CA -0.415 44.745 45.100 0.101 0.000 0.759 200 G HN 0.186 nan 8.290 nan 0.000 0.550 201 L N 1.530 122.790 121.223 0.061 0.000 2.307 201 L HA 0.230 4.569 4.340 -0.001 0.000 0.284 201 L C 1.690 178.559 176.870 -0.002 0.000 1.023 201 L CA -0.623 54.236 54.840 0.033 0.000 0.810 201 L CB 2.022 44.095 42.059 0.023 0.000 1.231 201 L HN 0.177 nan 8.230 nan 0.000 0.423 202 S N 0.488 116.187 115.700 -0.003 0.000 2.399 202 S HA -0.061 4.409 4.470 -0.001 0.000 0.231 202 S C 0.756 175.345 174.600 -0.019 0.000 1.022 202 S CA 0.611 58.805 58.200 -0.011 0.000 0.983 202 S CB -0.191 63.004 63.200 -0.008 0.000 0.803 202 S HN 0.730 nan 8.310 nan 0.000 0.480 203 S N 0.242 115.929 115.700 -0.023 0.000 2.651 203 S HA 0.714 5.184 4.470 -0.001 0.000 0.279 203 S C -3.569 171.009 174.600 -0.037 0.000 1.148 203 S CA -1.715 56.468 58.200 -0.029 0.000 0.837 203 S CB 1.016 64.199 63.200 -0.029 0.000 1.138 203 S HN 0.008 nan 8.310 nan 0.000 0.478 204 P HA 0.374 nan 4.420 nan 0.000 0.276 204 P C -1.114 176.145 177.300 -0.067 0.000 1.230 204 P CA -0.496 62.570 63.100 -0.057 0.000 0.776 204 P CB 0.692 32.356 31.700 -0.060 0.000 0.888 205 V N 4.122 123.985 119.914 -0.084 0.000 2.432 205 V HA 0.208 4.328 4.120 -0.001 0.000 0.271 205 V C 0.338 176.361 176.094 -0.117 0.000 1.046 205 V CA 0.256 62.497 62.300 -0.099 0.000 0.945 205 V CB 0.753 32.505 31.823 -0.119 0.000 0.992 205 V HN 0.561 nan 8.190 nan 0.000 0.471 206 T N 5.964 120.457 114.554 -0.102 0.000 2.797 206 T HA 0.538 4.887 4.350 -0.001 0.000 0.279 206 T C -0.354 174.288 174.700 -0.096 0.000 0.991 206 T CA -0.850 61.187 62.100 -0.106 0.000 0.979 206 T CB 1.383 70.203 68.868 -0.081 0.000 0.943 206 T HN 0.374 nan 8.240 nan 0.000 0.444 207 K N 2.198 122.536 120.400 -0.104 0.000 2.378 207 K HA 0.783 5.103 4.320 -0.001 0.000 0.252 207 K C -0.476 176.126 176.600 0.004 0.000 0.931 207 K CA -0.670 55.582 56.287 -0.059 0.000 0.794 207 K CB 2.165 34.612 32.500 -0.087 0.000 1.181 207 K HN 0.878 nan 8.250 nan 0.000 0.425 208 S N 1.012 116.765 115.700 0.088 0.000 2.643 208 S HA 0.819 5.289 4.470 -0.001 0.000 0.270 208 S C -0.995 173.787 174.600 0.303 0.000 1.166 208 S CA -0.855 57.433 58.200 0.146 0.000 0.815 208 S CB 1.231 64.445 63.200 0.024 0.000 1.139 208 S HN 0.481 nan 8.310 nan 0.000 0.472 209 F N -1.161 118.879 119.950 0.150 0.000 3.016 209 F HA 0.778 5.304 4.527 -0.001 0.000 0.324 209 F C -1.572 174.338 175.800 0.184 0.000 1.196 209 F CA -1.090 56.998 58.000 0.146 0.000 0.929 209 F CB 0.813 39.903 39.000 0.150 0.000 1.440 209 F HN 0.542 nan 8.300 nan 0.000 0.505 210 N N 1.256 120.193 118.700 0.396 0.000 2.549 210 N HA 0.163 4.902 4.740 -0.001 0.000 0.281 210 N C -1.348 174.359 175.510 0.328 0.000 1.084 210 N CA -0.604 52.590 53.050 0.239 0.000 0.862 210 N CB 2.238 40.812 38.487 0.146 0.000 1.333 210 N HN 0.580 nan 8.380 nan 0.000 0.523 211 R N 1.673 122.363 120.500 0.317 0.000 2.936 211 R HA 0.028 4.368 4.340 -0.001 0.000 0.361 211 R C 0.780 177.149 176.300 0.115 0.000 0.873 211 R CA 1.544 57.771 56.100 0.213 0.000 1.041 211 R CB -1.134 29.158 30.300 -0.013 0.000 0.924 211 R HN 0.921 nan 8.270 nan 0.000 0.401 212 G N 3.693 112.577 108.800 0.139 0.000 2.981 212 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.199 212 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.199 212 G C -0.238 174.716 174.900 0.091 0.000 1.586 212 G CA -0.143 45.009 45.100 0.087 0.000 1.162 212 G HN 0.570 nan 8.290 nan 0.000 0.538 213 E N 0.096 120.356 120.200 0.101 0.000 2.410 213 E HA 0.504 4.853 4.350 -0.001 0.000 0.255 213 E C 0.016 176.676 176.600 0.099 0.000 1.194 213 E CA 0.460 56.913 56.400 0.087 0.000 0.955 213 E CB 1.573 31.323 29.700 0.084 0.000 0.988 213 E HN 0.721 nan 8.360 nan 0.000 0.461 214 C N 0.000 119.345 119.300 0.076 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.058 59.018 0.067 0.000 1.963 214 C CB 0.000 27.773 27.740 0.055 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568