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 1wsg_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMALM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKARGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCNELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 L N 3.927 125.170 121.223 0.033 0.000 2.456 2 L HA 0.310 4.649 4.340 -0.001 0.000 0.272 2 L C 0.683 177.578 176.870 0.042 0.000 1.189 2 L CA 0.514 55.380 54.840 0.043 0.000 0.846 2 L CB 0.456 42.542 42.059 0.046 0.000 1.111 2 L HN 0.575 nan 8.230 nan 0.000 0.475 3 K N 1.656 122.078 120.400 0.035 0.000 2.326 3 K HA 0.323 4.643 4.320 -0.001 0.000 0.275 3 K C -0.300 176.325 176.600 0.043 0.000 1.018 3 K CA -0.570 55.745 56.287 0.047 0.000 0.962 3 K CB 0.593 33.071 32.500 -0.037 0.000 0.953 3 K HN 0.410 nan 8.250 nan 0.000 0.475 4 Q N 2.280 122.143 119.800 0.105 0.000 2.243 4 Q HA 0.383 4.723 4.340 -0.001 0.000 0.252 4 Q C -1.454 174.612 176.000 0.110 0.000 0.909 4 Q CA -0.613 55.234 55.803 0.073 0.000 0.922 4 Q CB 1.541 30.317 28.738 0.065 0.000 1.215 4 Q HN 0.562 nan 8.270 nan 0.000 0.427 5 V N 3.508 123.429 119.914 0.012 0.000 3.049 5 V HA 0.461 4.581 4.120 -0.001 0.000 0.309 5 V C -1.083 174.961 176.094 -0.083 0.000 1.148 5 V CA -0.862 61.439 62.300 0.002 0.000 0.990 5 V CB 2.529 34.306 31.823 -0.078 0.000 1.039 5 V HN 0.893 nan 8.190 nan 0.000 0.430 6 E N 3.442 123.598 120.200 -0.074 0.000 2.187 6 E HA 0.676 5.026 4.350 -0.001 0.000 0.268 6 E C -1.360 175.073 176.600 -0.278 0.000 0.896 6 E CA -0.457 55.811 56.400 -0.219 0.000 0.766 6 E CB 2.647 32.266 29.700 -0.134 0.000 1.142 6 E HN 0.471 nan 8.360 nan 0.000 0.408 7 I N 3.278 123.564 120.570 -0.473 0.000 2.498 7 I HA 0.380 4.550 4.170 -0.001 0.000 0.290 7 I C -1.122 174.686 176.117 -0.515 0.000 1.032 7 I CA -0.753 60.346 61.300 -0.337 0.000 1.073 7 I CB 1.083 38.937 38.000 -0.243 0.000 1.251 7 I HN 0.401 nan 8.210 nan 0.000 0.426 8 F N 3.396 123.367 119.950 0.035 0.000 2.495 8 F HA 0.632 5.158 4.527 -0.000 0.000 0.327 8 F C 0.457 176.311 175.800 0.090 0.000 1.103 8 F CA -0.562 57.473 58.000 0.059 0.000 0.949 8 F CB 2.282 41.329 39.000 0.078 0.000 1.142 8 F HN 0.350 nan 8.300 nan 0.000 0.457 9 T N -0.634 114.073 114.554 0.255 0.000 2.896 9 T HA 0.637 4.986 4.350 -0.001 0.000 0.297 9 T C -1.738 173.098 174.700 0.227 0.000 1.108 9 T CA -0.730 61.499 62.100 0.215 0.000 1.004 9 T CB 2.582 71.536 68.868 0.144 0.000 1.159 9 T HN 0.629 nan 8.240 nan 0.000 0.499 10 D N -0.258 120.275 120.400 0.222 0.000 2.836 10 D HA 0.452 5.091 4.640 -0.001 0.000 0.215 10 D C -0.875 175.546 176.300 0.202 0.000 1.255 10 D CA -0.385 53.743 54.000 0.213 0.000 0.822 10 D CB 2.185 43.129 40.800 0.240 0.000 1.656 10 D HN 1.030 nan 8.370 nan 0.000 0.511 11 G N 0.562 109.462 108.800 0.167 0.000 2.461 11 G HA2 0.523 4.483 3.960 -0.001 0.000 0.323 11 G HA3 0.523 4.483 3.960 -0.001 0.000 0.323 11 G C -1.099 173.869 174.900 0.113 0.000 1.229 11 G CA -0.402 44.782 45.100 0.141 0.000 0.941 11 G HN 0.235 nan 8.290 nan 0.000 0.477 12 S N -0.211 115.547 115.700 0.097 0.000 2.549 12 S HA 0.693 5.163 4.470 -0.001 0.000 0.280 12 S C -1.164 173.461 174.600 0.041 0.000 1.109 12 S CA -0.664 57.579 58.200 0.072 0.000 0.905 12 S CB 1.663 64.909 63.200 0.077 0.000 1.081 12 S HN 1.119 nan 8.310 nan 0.000 0.477 13 C N 4.814 124.128 119.300 0.023 0.000 2.782 13 C HA 0.525 4.985 4.460 -0.001 0.000 0.328 13 C C 0.559 175.552 174.990 0.005 0.000 1.145 13 C CA -0.628 58.391 59.018 0.001 0.000 1.358 13 C CB 0.575 28.294 27.740 -0.035 0.000 1.841 13 C HN 1.029 nan 8.230 nan 0.000 0.477 14 L N 3.938 125.163 121.223 0.003 0.000 2.592 14 L HA 0.400 4.740 4.340 -0.001 0.000 0.227 14 L C 1.203 178.074 176.870 0.002 0.000 1.127 14 L CA 0.808 55.652 54.840 0.007 0.000 0.884 14 L CB -0.405 41.660 42.059 0.009 0.000 1.065 14 L HN 0.881 nan 8.230 nan 0.000 0.457 15 G N -0.841 107.954 108.800 -0.008 0.000 2.634 15 G HA2 0.289 4.248 3.960 -0.001 0.000 0.309 15 G HA3 0.289 4.248 3.960 -0.001 0.000 0.309 15 G C -1.688 173.198 174.900 -0.024 0.000 1.299 15 G CA -0.416 44.679 45.100 -0.008 0.000 0.798 15 G HN -0.080 nan 8.290 nan 0.000 0.490 16 N N 1.062 119.752 118.700 -0.015 0.000 2.751 16 N HA 0.404 5.143 4.740 -0.001 0.000 0.234 16 N C -2.312 173.203 175.510 0.008 0.000 1.403 16 N CA -0.844 52.192 53.050 -0.024 0.000 0.747 16 N CB 1.343 39.822 38.487 -0.013 0.000 1.326 16 N HN 0.518 nan 8.380 nan 0.000 0.532 17 P HA 0.775 nan 4.420 nan 0.000 0.279 17 P C -0.054 177.229 177.300 -0.029 0.000 1.276 17 P CA -0.324 62.741 63.100 -0.058 0.000 0.801 17 P CB 1.446 33.110 31.700 -0.060 0.000 1.127 18 G N -1.218 107.549 108.800 -0.055 0.000 2.356 18 G HA2 0.389 4.349 3.960 -0.001 0.000 0.294 18 G HA3 0.389 4.349 3.960 -0.001 0.000 0.294 18 G C -3.433 171.458 174.900 -0.015 0.000 1.423 18 G CA -0.897 44.193 45.100 -0.017 0.000 0.806 18 G HN 0.265 nan 8.290 nan 0.000 0.527 19 P HA 0.419 nan 4.420 nan 0.000 0.265 19 P C 0.466 177.780 177.300 0.022 0.000 1.187 19 P CA 0.996 64.109 63.100 0.022 0.000 0.766 19 P CB 1.115 32.825 31.700 0.017 0.000 0.820 20 G N 0.371 109.204 108.800 0.055 0.000 2.608 20 G HA2 0.684 4.643 3.960 -0.001 0.000 0.291 20 G HA3 0.684 4.643 3.960 -0.001 0.000 0.291 20 G C -1.338 173.640 174.900 0.130 0.000 1.425 20 G CA -0.336 44.801 45.100 0.062 0.000 0.787 20 G HN 0.690 nan 8.290 nan 0.000 0.484 21 G N -1.645 107.225 108.800 0.115 0.000 2.623 21 G HA2 0.742 4.702 3.960 -0.001 0.000 0.290 21 G HA3 0.742 4.702 3.960 -0.001 0.000 0.290 21 G C -1.618 173.372 174.900 0.149 0.000 1.437 21 G CA -0.336 44.843 45.100 0.132 0.000 0.798 21 G HN 1.561 nan 8.290 nan 0.000 0.488 22 Y N -1.226 119.161 120.300 0.145 0.000 2.524 22 Y HA 0.867 5.416 4.550 -0.000 0.000 0.344 22 Y C 0.109 176.087 175.900 0.130 0.000 1.012 22 Y CA -1.621 56.548 58.100 0.116 0.000 1.068 22 Y CB 2.107 40.626 38.460 0.098 0.000 1.249 22 Y HN 0.892 nan 8.280 nan 0.000 0.468 23 G N 0.545 109.557 108.800 0.353 0.000 2.719 23 G HA2 0.760 4.719 3.960 -0.001 0.000 0.298 23 G HA3 0.760 4.719 3.960 -0.001 0.000 0.298 23 G C -1.967 173.133 174.900 0.333 0.000 1.433 23 G CA -0.605 44.660 45.100 0.276 0.000 1.034 23 G HN 1.195 nan 8.290 nan 0.000 0.517 24 A N 1.688 124.729 122.820 0.369 0.000 2.549 24 A HA 0.826 5.146 4.320 -0.001 0.000 0.297 24 A C -1.225 176.593 177.584 0.390 0.000 1.061 24 A CA -0.565 51.689 52.037 0.362 0.000 0.690 24 A CB 1.309 20.506 19.000 0.327 0.000 1.287 24 A HN 0.723 nan 8.150 nan 0.000 0.402 25 I N 2.024 122.807 120.570 0.355 0.000 2.436 25 I HA 0.370 4.539 4.170 -0.001 0.000 0.289 25 I C -1.164 175.154 176.117 0.335 0.000 1.010 25 I CA -0.775 60.718 61.300 0.320 0.000 1.098 25 I CB 1.874 40.046 38.000 0.286 0.000 1.266 25 I HN 0.558 nan 8.210 nan 0.000 0.434 26 L N 7.654 129.059 121.223 0.303 0.000 2.280 26 L HA 0.534 4.874 4.340 -0.001 0.000 0.287 26 L C -0.501 176.484 176.870 0.191 0.000 1.023 26 L CA -0.195 54.789 54.840 0.241 0.000 0.819 26 L CB 1.038 43.306 42.059 0.348 0.000 1.212 26 L HN 0.586 nan 8.230 nan 0.000 0.420 27 R N 4.312 124.916 120.500 0.172 0.000 2.388 27 R HA 0.239 4.579 4.340 -0.001 0.000 0.314 27 R C -0.720 175.693 176.300 0.188 0.000 0.959 27 R CA -0.409 55.796 56.100 0.175 0.000 0.851 27 R CB 0.869 31.296 30.300 0.212 0.000 1.168 27 R HN 0.859 nan 8.270 nan 0.000 0.472 28 Y N 3.687 124.008 120.300 0.034 0.000 2.483 28 Y HA 0.215 4.765 4.550 -0.001 0.000 0.243 28 Y C 0.592 176.502 175.900 0.017 0.000 1.024 28 Y CA -0.136 57.974 58.100 0.015 0.000 1.091 28 Y CB 0.434 38.903 38.460 0.015 0.000 1.034 28 Y HN 0.372 nan 8.280 nan 0.000 0.475 29 R N 0.833 121.063 120.500 -0.449 0.000 3.194 29 R HA 0.273 4.613 4.340 -0.001 0.000 0.306 29 R C 0.162 176.338 176.300 -0.207 0.000 1.347 29 R CA 0.684 56.493 56.100 -0.486 0.000 1.540 29 R CB 0.221 30.014 30.300 -0.844 0.000 1.352 29 R HN 0.860 nan 8.270 nan 0.000 0.621 30 G N 1.092 109.843 108.800 -0.081 0.000 2.498 30 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.229 30 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.229 30 G C 0.066 174.963 174.900 -0.006 0.000 1.156 30 G CA -0.206 44.874 45.100 -0.034 0.000 0.680 30 G HN 0.425 nan 8.290 nan 0.000 0.512 31 R N 1.872 122.364 120.500 -0.014 0.000 2.697 31 R HA 0.358 4.697 4.340 -0.001 0.000 0.265 31 R C 0.125 176.459 176.300 0.058 0.000 1.009 31 R CA 0.653 56.768 56.100 0.025 0.000 1.099 31 R CB 0.448 30.779 30.300 0.052 0.000 0.965 31 R HN 0.665 nan 8.270 nan 0.000 0.428 32 E N 1.282 121.506 120.200 0.041 0.000 2.317 32 E HA 0.322 4.672 4.350 -0.001 0.000 0.270 32 E C -1.244 175.358 176.600 0.002 0.000 0.885 32 E CA -0.661 55.766 56.400 0.045 0.000 0.760 32 E CB 1.689 31.409 29.700 0.033 0.000 1.227 32 E HN 0.297 nan 8.360 nan 0.000 0.434 33 K N 1.704 122.096 120.400 -0.012 0.000 2.443 33 K HA 0.439 4.759 4.320 -0.001 0.000 0.252 33 K C -1.286 175.154 176.600 -0.266 0.000 0.933 33 K CA -0.734 55.452 56.287 -0.168 0.000 0.792 33 K CB 2.344 34.743 32.500 -0.168 0.000 1.185 33 K HN 0.337 nan 8.250 nan 0.000 0.425 34 T N 2.408 116.723 114.554 -0.398 0.000 2.855 34 T HA 0.603 4.953 4.350 -0.001 0.000 0.281 34 T C -1.036 173.359 174.700 -0.508 0.000 1.007 34 T CA -0.481 61.448 62.100 -0.286 0.000 1.009 34 T CB 0.389 69.189 68.868 -0.113 0.000 0.983 34 T HN 0.246 nan 8.240 nan 0.000 0.455 35 F N 1.585 121.606 119.950 0.118 0.000 2.551 35 F HA 0.714 5.241 4.527 -0.001 0.000 0.316 35 F C 0.376 176.272 175.800 0.159 0.000 1.089 35 F CA -0.661 57.444 58.000 0.175 0.000 0.915 35 F CB 2.248 41.405 39.000 0.262 0.000 1.186 35 F HN 0.631 nan 8.300 nan 0.000 0.456 36 S N 1.466 117.269 115.700 0.171 0.000 2.608 36 S HA 0.907 5.377 4.470 -0.001 0.000 0.285 36 S C -1.605 172.721 174.600 -0.457 0.000 1.108 36 S CA -0.528 57.499 58.200 -0.288 0.000 0.858 36 S CB 1.334 64.460 63.200 -0.122 0.000 1.077 36 S HN 1.611 nan 8.310 nan 0.000 0.450 37 A N 0.725 123.077 122.820 -0.779 0.000 2.594 37 A HA 0.916 5.236 4.320 -0.001 0.000 0.296 37 A C -0.172 177.205 177.584 -0.344 0.000 1.061 37 A CA -0.341 51.422 52.037 -0.456 0.000 0.689 37 A CB 0.899 19.716 19.000 -0.304 0.000 1.280 37 A HN 2.027 nan 8.150 nan 0.000 0.406 38 G N -0.168 108.443 108.800 -0.315 0.000 2.420 38 G HA2 0.632 4.592 3.960 -0.001 0.000 0.331 38 G HA3 0.632 4.592 3.960 -0.001 0.000 0.331 38 G C -1.494 173.186 174.900 -0.367 0.000 1.168 38 G CA -0.374 44.621 45.100 -0.175 0.000 0.936 38 G HN 0.515 nan 8.290 nan 0.000 0.479 39 Y N 0.077 120.365 120.300 -0.020 0.000 2.409 39 Y HA 0.338 4.887 4.550 -0.001 0.000 0.343 39 Y C 1.759 177.654 175.900 -0.009 0.000 0.973 39 Y CA -0.505 57.593 58.100 -0.002 0.000 1.064 39 Y CB 2.377 40.843 38.460 0.011 0.000 1.207 39 Y HN 0.676 nan 8.280 nan 0.000 0.452 40 T N -1.093 113.527 114.554 0.109 0.000 2.821 40 T HA -0.068 4.281 4.350 -0.001 0.000 0.267 40 T C 0.686 175.429 174.700 0.072 0.000 1.046 40 T CA 0.964 63.105 62.100 0.068 0.000 1.139 40 T CB 0.104 69.002 68.868 0.051 0.000 0.871 40 T HN 0.539 nan 8.240 nan 0.000 0.454 41 R N 0.206 120.762 120.500 0.094 0.000 2.569 41 R HA 0.505 4.844 4.340 -0.001 0.000 0.293 41 R C -1.298 174.974 176.300 -0.046 0.000 1.186 41 R CA -0.165 55.967 56.100 0.052 0.000 0.956 41 R CB 1.808 32.181 30.300 0.121 0.000 1.196 41 R HN 0.261 nan 8.270 nan 0.000 0.444 42 T N 0.597 115.023 114.554 -0.212 0.000 2.626 42 T HA 0.533 4.883 4.350 -0.001 0.000 0.299 42 T C -1.244 173.153 174.700 -0.504 0.000 1.181 42 T CA -0.182 61.637 62.100 -0.467 0.000 1.053 42 T CB 1.559 70.274 68.868 -0.256 0.000 1.566 42 T HN 0.588 nan 8.240 nan 0.000 0.486 43 T N -0.607 113.671 114.554 -0.460 0.000 2.906 43 T HA 0.430 4.779 4.350 -0.001 0.000 0.295 43 T C 0.828 175.403 174.700 -0.208 0.000 1.075 43 T CA -0.542 61.368 62.100 -0.317 0.000 1.005 43 T CB 1.547 70.219 68.868 -0.327 0.000 1.136 43 T HN 0.619 nan 8.240 nan 0.000 0.498 44 N N 1.213 119.824 118.700 -0.148 0.000 2.104 44 N HA -0.152 4.587 4.740 -0.001 0.000 0.190 44 N C 1.632 177.068 175.510 -0.124 0.000 1.024 44 N CA 1.990 54.985 53.050 -0.092 0.000 0.853 44 N CB -0.339 38.118 38.487 -0.050 0.000 1.008 44 N HN 0.696 nan 8.380 nan 0.000 0.424 45 N N -0.365 118.186 118.700 -0.250 0.000 2.069 45 N HA -0.149 4.590 4.740 -0.001 0.000 0.191 45 N C 1.648 177.022 175.510 -0.228 0.000 1.031 45 N CA 0.954 53.749 53.050 -0.425 0.000 0.852 45 N CB -0.072 37.785 38.487 -1.049 0.000 1.018 45 N HN 0.282 nan 8.380 nan 0.000 0.423 46 R N 0.132 120.496 120.500 -0.228 0.000 2.092 46 R HA 0.042 4.382 4.340 -0.001 0.000 0.231 46 R C 2.085 178.283 176.300 -0.171 0.000 1.119 46 R CA 0.937 56.919 56.100 -0.197 0.000 0.970 46 R CB -0.066 30.100 30.300 -0.223 0.000 0.864 46 R HN 0.247 nan 8.270 nan 0.000 0.440 47 M N -0.010 119.516 119.600 -0.124 0.000 2.175 47 M HA -0.028 4.451 4.480 -0.001 0.000 0.264 47 M C 2.377 178.689 176.300 0.020 0.000 1.063 47 M CA 1.263 56.546 55.300 -0.027 0.000 1.119 47 M CB -0.839 31.780 32.600 0.030 0.000 1.377 47 M HN 0.162 nan 8.290 nan 0.000 0.415 48 A N 0.391 123.221 122.820 0.017 0.000 1.902 48 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 48 A C 2.305 179.900 177.584 0.018 0.000 1.181 48 A CA 1.227 53.305 52.037 0.068 0.000 0.623 48 A CB -0.820 18.253 19.000 0.122 0.000 0.818 48 A HN 0.446 nan 8.150 nan 0.000 0.443 49 L N -1.898 119.284 121.223 -0.068 0.000 2.005 49 L HA -0.193 4.147 4.340 -0.001 0.000 0.207 49 L C 2.752 179.510 176.870 -0.186 0.000 1.072 49 L CA 1.746 56.480 54.840 -0.175 0.000 0.744 49 L CB -0.471 41.382 42.059 -0.345 0.000 0.895 49 L HN 0.432 nan 8.230 nan 0.000 0.433 50 M N 0.209 119.672 119.600 -0.228 0.000 2.106 50 M HA -0.225 4.254 4.480 -0.001 0.000 0.259 50 M C 2.270 178.247 176.300 -0.538 0.000 1.068 50 M CA 2.118 57.198 55.300 -0.366 0.000 1.100 50 M CB -0.527 31.856 32.600 -0.361 0.000 1.351 50 M HN 0.241 nan 8.290 nan 0.000 0.404 51 A N -0.619 121.998 122.820 -0.338 0.000 1.883 51 A HA -0.030 4.289 4.320 -0.001 0.000 0.217 51 A C 2.346 179.826 177.584 -0.172 0.000 1.186 51 A CA 2.314 54.224 52.037 -0.212 0.000 0.624 51 A CB -1.416 17.642 19.000 0.098 0.000 0.822 51 A HN 0.637 nan 8.150 nan 0.000 0.444 52 A N -0.451 122.309 122.820 -0.100 0.000 1.929 52 A HA 0.035 4.355 4.320 -0.001 0.000 0.216 52 A C 2.119 179.614 177.584 -0.148 0.000 1.176 52 A CA 1.270 53.263 52.037 -0.072 0.000 0.628 52 A CB -0.543 18.493 19.000 0.060 0.000 0.816 52 A HN 0.475 nan 8.150 nan 0.000 0.444 53 I N -0.406 120.059 120.570 -0.174 0.000 2.127 53 I HA -0.253 3.917 4.170 -0.001 0.000 0.241 53 I C 2.399 178.367 176.117 -0.249 0.000 1.075 53 I CA 1.426 62.618 61.300 -0.180 0.000 1.334 53 I CB -0.337 37.548 38.000 -0.191 0.000 1.040 53 I HN 0.162 nan 8.210 nan 0.000 0.405 54 V N 0.913 120.607 119.914 -0.368 0.000 2.295 54 V HA -0.320 3.800 4.120 -0.001 0.000 0.246 54 V C 2.666 178.382 176.094 -0.630 0.000 1.049 54 V CA 2.083 64.117 62.300 -0.444 0.000 1.024 54 V CB -1.075 30.443 31.823 -0.507 0.000 0.648 54 V HN 0.523 nan 8.190 nan 0.000 0.447 55 A N -0.474 121.974 122.820 -0.620 0.000 1.933 55 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 55 A C 2.222 179.566 177.584 -0.400 0.000 1.175 55 A CA 1.770 53.415 52.037 -0.654 0.000 0.628 55 A CB -0.504 18.326 19.000 -0.284 0.000 0.814 55 A HN 0.507 nan 8.150 nan 0.000 0.444 56 L N -0.813 120.238 121.223 -0.287 0.000 2.056 56 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 56 L C 2.416 179.214 176.870 -0.119 0.000 1.078 56 L CA 1.402 56.117 54.840 -0.209 0.000 0.749 56 L CB -0.545 41.439 42.059 -0.126 0.000 0.901 56 L HN 0.458 nan 8.230 nan 0.000 0.433 57 E N 0.142 120.260 120.200 -0.138 0.000 2.409 57 E HA -0.134 4.215 4.350 -0.001 0.000 0.198 57 E C 2.033 178.584 176.600 -0.081 0.000 1.024 57 E CA 0.738 57.091 56.400 -0.079 0.000 0.861 57 E CB -0.025 29.620 29.700 -0.092 0.000 0.788 57 E HN 0.467 nan 8.360 nan 0.000 0.521 58 A N 0.884 123.612 122.820 -0.154 0.000 2.167 58 A HA 0.033 4.352 4.320 -0.001 0.000 0.214 58 A C 1.037 178.618 177.584 -0.005 0.000 1.151 58 A CA 0.094 52.097 52.037 -0.057 0.000 0.735 58 A CB -0.167 18.806 19.000 -0.046 0.000 0.802 58 A HN 0.079 nan 8.150 nan 0.000 0.467 59 L N 0.334 121.534 121.223 -0.038 0.000 2.416 59 L HA 0.135 4.475 4.340 -0.001 0.000 0.272 59 L C 0.849 177.731 176.870 0.020 0.000 1.161 59 L CA -0.454 54.371 54.840 -0.024 0.000 0.845 59 L CB 0.613 42.618 42.059 -0.090 0.000 1.119 59 L HN 0.087 nan 8.230 nan 0.000 0.464 60 K N 2.676 123.067 120.400 -0.016 0.000 2.372 60 K HA 0.159 4.479 4.320 -0.001 0.000 0.200 60 K C -0.099 176.456 176.600 -0.076 0.000 1.022 60 K CA 0.165 56.430 56.287 -0.037 0.000 1.125 60 K CB 0.342 32.820 32.500 -0.037 0.000 0.855 60 K HN 0.764 nan 8.250 nan 0.000 0.524 61 E N -1.199 118.965 120.200 -0.060 0.000 2.430 61 E HA 0.263 4.612 4.350 -0.001 0.000 0.279 61 E C -1.256 175.321 176.600 -0.038 0.000 1.003 61 E CA -0.876 55.445 56.400 -0.132 0.000 0.801 61 E CB 0.552 30.194 29.700 -0.096 0.000 1.313 61 E HN 0.070 nan 8.360 nan 0.000 0.459 62 H N -0.390 118.687 119.070 0.011 0.000 2.975 62 H HA 0.249 4.804 4.556 -0.001 0.000 0.303 62 H C -0.564 174.833 175.328 0.116 0.000 1.023 62 H CA -0.008 56.054 56.048 0.024 0.000 1.473 62 H CB 0.344 30.082 29.762 -0.039 0.000 1.498 62 H HN 0.364 nan 8.280 nan 0.000 0.549 63 C N 2.544 122.097 119.300 0.422 0.000 2.848 63 C HA 0.284 4.743 4.460 -0.001 0.000 0.317 63 C C 0.194 175.240 174.990 0.093 0.000 1.260 63 C CA -0.903 58.206 59.018 0.152 0.000 1.656 63 C CB 1.743 29.468 27.740 -0.025 0.000 2.174 63 C HN 0.807 nan 8.230 nan 0.000 0.479 64 E N 1.020 121.224 120.200 0.007 0.000 2.109 64 E HA 0.559 4.908 4.350 -0.001 0.000 0.278 64 E C -1.444 175.100 176.600 -0.092 0.000 0.954 64 E CA -0.098 56.286 56.400 -0.027 0.000 0.779 64 E CB 0.767 30.456 29.700 -0.018 0.000 1.093 64 E HN 0.509 nan 8.360 nan 0.000 0.401 65 V N 6.359 126.182 119.914 -0.151 0.000 2.495 65 V HA 0.350 4.470 4.120 -0.001 0.000 0.298 65 V C 0.092 176.012 176.094 -0.291 0.000 1.031 65 V CA -0.854 61.301 62.300 -0.242 0.000 0.871 65 V CB 1.604 33.225 31.823 -0.337 0.000 0.988 65 V HN 0.726 nan 8.190 nan 0.000 0.432 66 I N 5.602 125.997 120.570 -0.292 0.000 2.307 66 I HA 0.422 4.591 4.170 -0.001 0.000 0.287 66 I C -0.727 175.128 176.117 -0.436 0.000 1.054 66 I CA -0.357 60.750 61.300 -0.322 0.000 1.218 66 I CB 0.424 38.281 38.000 -0.238 0.000 1.398 66 I HN 0.552 nan 8.210 nan 0.000 0.475 67 L N 7.027 127.936 121.223 -0.524 0.000 2.257 67 L HA 0.368 4.708 4.340 -0.001 0.000 0.290 67 L C -0.029 176.614 176.870 -0.379 0.000 1.044 67 L CA -0.092 54.419 54.840 -0.548 0.000 0.810 67 L CB 1.406 42.925 42.059 -0.901 0.000 1.193 67 L HN 0.559 nan 8.230 nan 0.000 0.425 68 S N 3.053 118.576 115.700 -0.296 0.000 2.451 68 S HA 0.672 5.142 4.470 -0.001 0.000 0.301 68 S C -0.526 174.124 174.600 0.083 0.000 1.116 68 S CA -0.276 57.859 58.200 -0.108 0.000 1.093 68 S CB 1.377 64.532 63.200 -0.076 0.000 1.017 68 S HN 0.689 nan 8.310 nan 0.000 0.482 69 T N 1.904 116.549 114.554 0.151 0.000 2.942 69 T HA 0.323 4.672 4.350 -0.001 0.000 0.327 69 T C -0.603 174.228 174.700 0.218 0.000 1.360 69 T CA -0.598 61.638 62.100 0.226 0.000 1.055 69 T CB 1.266 70.326 68.868 0.320 0.000 1.261 69 T HN 0.722 nan 8.240 nan 0.000 0.485 70 D N 1.584 122.069 120.400 0.142 0.000 2.349 70 D HA 0.104 4.744 4.640 -0.001 0.000 0.214 70 D C 0.781 177.133 176.300 0.088 0.000 1.063 70 D CA -0.141 53.898 54.000 0.065 0.000 0.847 70 D CB 0.163 40.905 40.800 -0.097 0.000 0.933 70 D HN 0.323 nan 8.370 nan 0.000 0.513 71 S N 0.521 116.311 115.700 0.151 0.000 2.481 71 S HA -0.001 4.469 4.470 -0.001 0.000 0.282 71 S C 0.992 175.655 174.600 0.105 0.000 1.243 71 S CA -0.307 57.980 58.200 0.145 0.000 1.078 71 S CB 0.921 64.237 63.200 0.193 0.000 0.916 71 S HN 0.032 nan 8.310 nan 0.000 0.495 72 Q N 4.633 124.475 119.800 0.070 0.000 2.119 72 Q HA -0.051 4.288 4.340 -0.001 0.000 0.201 72 Q C 1.511 177.528 176.000 0.028 0.000 0.972 72 Q CA 1.681 57.482 55.803 -0.003 0.000 0.847 72 Q CB -0.585 28.163 28.738 0.016 0.000 0.903 72 Q HN 0.925 nan 8.270 nan 0.000 0.433 73 Y N 0.940 121.262 120.300 0.037 0.000 2.128 73 Y HA -0.231 4.319 4.550 -0.001 0.000 0.284 73 Y C 1.976 177.995 175.900 0.198 0.000 1.154 73 Y CA 1.346 59.526 58.100 0.133 0.000 1.149 73 Y CB -0.251 38.308 38.460 0.164 0.000 0.976 73 Y HN -0.058 nan 8.280 nan 0.000 0.505 74 V N 0.969 120.972 119.914 0.148 0.000 2.358 74 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 74 V C 2.570 178.578 176.094 -0.143 0.000 1.047 74 V CA 2.162 64.528 62.300 0.110 0.000 1.035 74 V CB -0.743 31.194 31.823 0.189 0.000 0.658 74 V HN 0.347 nan 8.190 nan 0.000 0.452 75 R N -0.033 120.228 120.500 -0.399 0.000 2.082 75 R HA -0.230 4.109 4.340 -0.001 0.000 0.234 75 R C 2.431 178.176 176.300 -0.926 0.000 1.136 75 R CA 2.197 57.557 56.100 -1.233 0.000 0.935 75 R CB -0.291 29.317 30.300 -1.152 0.000 0.842 75 R HN 0.584 nan 8.270 nan 0.000 0.430 76 Q N -1.019 118.414 119.800 -0.612 0.000 2.135 76 Q HA -0.117 4.223 4.340 -0.001 0.000 0.204 76 Q C 2.064 177.621 176.000 -0.738 0.000 0.981 76 Q CA 1.475 56.893 55.803 -0.642 0.000 0.856 76 Q CB -0.196 28.255 28.738 -0.479 0.000 0.902 76 Q HN 0.577 nan 8.270 nan 0.000 0.425 77 G N 0.818 109.332 108.800 -0.478 0.000 2.408 77 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.217 77 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.217 77 G C 1.385 175.919 174.900 -0.611 0.000 1.150 77 G CA 0.387 45.176 45.100 -0.519 0.000 0.776 77 G HN 0.146 nan 8.290 nan 0.000 0.542 78 I N 2.002 122.353 120.570 -0.364 0.000 2.233 78 I HA -0.085 4.084 4.170 -0.001 0.000 0.243 78 I C 3.004 178.894 176.117 -0.378 0.000 1.093 78 I CA 1.914 63.046 61.300 -0.281 0.000 1.380 78 I CB -1.396 36.410 38.000 -0.324 0.000 1.067 78 I HN 0.328 nan 8.210 nan 0.000 0.413 79 T N -2.088 112.147 114.554 -0.531 0.000 3.160 79 T HA -0.003 4.347 4.350 -0.001 0.000 0.257 79 T C 1.408 175.789 174.700 -0.533 0.000 1.147 79 T CA 0.695 62.510 62.100 -0.475 0.000 1.064 79 T CB 0.105 68.636 68.868 -0.561 0.000 0.949 79 T HN 0.448 nan 8.240 nan 0.000 0.526 80 Q N -1.649 117.712 119.800 -0.732 0.000 2.445 80 Q HA 0.257 4.596 4.340 -0.001 0.000 0.257 80 Q C 1.039 176.521 176.000 -0.864 0.000 0.806 80 Q CA -0.259 54.991 55.803 -0.921 0.000 0.987 80 Q CB 0.615 28.431 28.738 -1.537 0.000 1.248 80 Q HN 0.502 nan 8.270 nan 0.000 0.542 81 W N -0.371 120.429 121.300 -0.834 0.000 2.835 81 W HA 0.301 4.961 4.660 -0.001 0.000 0.278 81 W C 1.562 177.214 176.519 -1.445 0.000 1.075 81 W CA -0.651 55.893 57.345 -1.335 0.000 1.439 81 W CB -0.166 28.029 29.460 -2.107 0.000 0.927 81 W HN 0.076 nan 8.180 nan 0.000 0.604 82 I N 1.228 121.320 120.570 -0.797 0.000 2.145 82 I HA -0.354 3.816 4.170 -0.001 0.000 0.244 82 I C 2.582 178.578 176.117 -0.202 0.000 1.075 82 I CA 2.493 63.604 61.300 -0.315 0.000 1.332 82 I CB -0.710 37.295 38.000 0.008 0.000 1.033 82 I HN 0.019 nan 8.210 nan 0.000 0.410 83 H N 0.519 119.444 119.070 -0.241 0.000 2.293 83 H HA -0.155 4.400 4.556 -0.001 0.000 0.300 83 H C 2.117 177.309 175.328 -0.227 0.000 1.082 83 H CA 2.316 58.259 56.048 -0.176 0.000 1.308 83 H CB -0.126 29.555 29.762 -0.135 0.000 1.375 83 H HN 0.364 nan 8.280 nan 0.000 0.495 84 N N 0.028 118.665 118.700 -0.104 0.000 2.069 84 N HA -0.202 4.537 4.740 -0.001 0.000 0.191 84 N C 1.783 177.171 175.510 -0.204 0.000 1.031 84 N CA 1.350 54.324 53.050 -0.127 0.000 0.852 84 N CB -0.634 37.779 38.487 -0.124 0.000 1.018 84 N HN 0.495 nan 8.380 nan 0.000 0.423 85 W N 1.991 123.050 121.300 -0.402 0.000 2.302 85 W HA -0.122 4.537 4.660 -0.001 0.000 0.320 85 W C 2.450 178.326 176.519 -1.071 0.000 1.241 85 W CA 0.685 57.641 57.345 -0.648 0.000 1.264 85 W CB -1.142 27.898 29.460 -0.700 0.000 1.154 85 W HN 0.200 nan 8.180 nan 0.000 0.483 86 K N 0.153 119.946 120.400 -1.012 0.000 2.009 86 K HA -0.163 4.156 4.320 -0.001 0.000 0.210 86 K C 2.228 178.512 176.600 -0.528 0.000 1.049 86 K CA 2.187 57.869 56.287 -1.008 0.000 0.929 86 K CB -0.544 31.652 32.500 -0.507 0.000 0.714 86 K HN -0.047 nan 8.250 nan 0.000 0.440 87 A N 1.250 123.823 122.820 -0.411 0.000 1.986 87 A HA -0.168 4.151 4.320 -0.001 0.000 0.220 87 A C 1.611 179.090 177.584 -0.174 0.000 1.171 87 A CA 1.521 53.404 52.037 -0.257 0.000 0.640 87 A CB -0.382 18.485 19.000 -0.222 0.000 0.811 87 A HN 0.367 nan 8.150 nan 0.000 0.451 88 R N -1.309 119.075 120.500 -0.193 0.000 2.515 88 R HA 0.302 4.642 4.340 -0.001 0.000 0.294 88 R C 0.940 177.179 176.300 -0.101 0.000 1.021 88 R CA 0.363 56.395 56.100 -0.114 0.000 1.081 88 R CB -0.139 30.117 30.300 -0.073 0.000 1.263 88 R HN 0.591 nan 8.270 nan 0.000 0.557 89 G N 1.093 109.812 108.800 -0.136 0.000 2.249 89 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.273 89 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.273 89 G C -0.239 174.738 174.900 0.128 0.000 1.036 89 G CA 0.203 45.307 45.100 0.007 0.000 0.824 89 G HN 0.619 nan 8.290 nan 0.000 0.504 90 W N -2.072 119.232 121.300 0.006 0.000 5.121 90 W HA -0.196 4.463 4.660 -0.001 0.000 0.372 90 W C 0.859 177.303 176.519 -0.125 0.000 1.394 90 W CA 1.146 58.456 57.345 -0.059 0.000 0.885 90 W CB -1.715 27.715 29.460 -0.051 0.000 2.520 90 W HN 0.580 nan 8.180 nan 0.000 1.455 91 K N -0.580 119.828 120.400 0.013 0.000 2.350 91 K HA 0.643 4.963 4.320 -0.001 0.000 0.241 91 K C 0.857 177.426 176.600 -0.053 0.000 0.994 91 K CA -0.417 55.858 56.287 -0.020 0.000 0.839 91 K CB 1.584 34.084 32.500 0.000 0.000 1.244 91 K HN -0.065 nan 8.250 nan 0.000 0.443 92 T N -1.935 112.580 114.554 -0.064 0.000 2.729 92 T HA 0.249 4.599 4.350 -0.001 0.000 0.298 92 T C 1.385 176.060 174.700 -0.041 0.000 1.013 92 T CA -0.044 62.017 62.100 -0.065 0.000 0.957 92 T CB 0.916 69.739 68.868 -0.074 0.000 1.130 92 T HN 0.555 nan 8.240 nan 0.000 0.526 93 A N 1.171 123.966 122.820 -0.042 0.000 1.883 93 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 93 A C 1.539 179.108 177.584 -0.025 0.000 1.186 93 A CA 1.766 53.784 52.037 -0.031 0.000 0.624 93 A CB -1.157 17.824 19.000 -0.032 0.000 0.822 93 A HN 0.967 nan 8.150 nan 0.000 0.444 94 D N -0.734 119.650 120.400 -0.027 0.000 3.060 94 D HA 0.169 4.809 4.640 -0.001 0.000 0.245 94 D C -0.482 175.805 176.300 -0.021 0.000 1.274 94 D CA -0.482 53.505 54.000 -0.021 0.000 0.864 94 D CB -0.316 40.472 40.800 -0.020 0.000 1.073 94 D HN 0.038 nan 8.370 nan 0.000 0.473 95 K N 0.915 121.303 120.400 -0.020 0.000 4.838 95 K HA -0.224 4.095 4.320 -0.001 0.000 0.300 95 K C -0.577 176.012 176.600 -0.018 0.000 0.861 95 K CA 0.785 57.062 56.287 -0.016 0.000 0.929 95 K CB -1.206 31.288 32.500 -0.010 0.000 1.772 95 K HN 0.563 nan 8.250 nan 0.000 0.422 96 K N 0.546 120.930 120.400 -0.026 0.000 2.527 96 K HA 0.361 4.680 4.320 -0.001 0.000 0.260 96 K C -2.762 173.815 176.600 -0.039 0.000 0.937 96 K CA -2.228 54.041 56.287 -0.029 0.000 0.826 96 K CB 2.362 34.841 32.500 -0.035 0.000 1.359 96 K HN -0.163 nan 8.250 nan 0.000 0.434 97 P HA -0.080 nan 4.420 nan 0.000 0.263 97 P C -0.207 177.043 177.300 -0.083 0.000 1.195 97 P CA -0.336 62.742 63.100 -0.037 0.000 0.762 97 P CB 0.324 32.007 31.700 -0.028 0.000 0.799 98 V N 1.517 121.343 119.914 -0.146 0.000 2.963 98 V HA 0.141 4.260 4.120 -0.001 0.000 0.306 98 V C 0.619 176.610 176.094 -0.171 0.000 1.077 98 V CA -0.639 61.489 62.300 -0.286 0.000 1.124 98 V CB 0.143 31.532 31.823 -0.723 0.000 0.987 98 V HN 0.399 nan 8.190 nan 0.000 0.487 99 K N 3.063 123.390 120.400 -0.122 0.000 2.485 99 K HA -0.003 4.317 4.320 -0.001 0.000 0.277 99 K C 0.582 177.266 176.600 0.141 0.000 0.990 99 K CA 0.655 56.960 56.287 0.031 0.000 0.994 99 K CB -0.147 32.418 32.500 0.108 0.000 0.906 99 K HN 1.011 nan 8.250 nan 0.000 0.488 100 N N 1.487 120.268 118.700 0.135 0.000 2.721 100 N HA -0.217 4.522 4.740 -0.001 0.000 0.249 100 N C 0.725 176.332 175.510 0.162 0.000 1.072 100 N CA 0.891 54.028 53.050 0.144 0.000 0.710 100 N CB -1.583 37.014 38.487 0.183 0.000 0.993 100 N HN 0.480 nan 8.380 nan 0.000 0.547 101 V N 0.908 120.864 119.914 0.070 0.000 2.392 101 V HA -0.288 3.831 4.120 -0.001 0.000 0.249 101 V C 2.224 178.257 176.094 -0.100 0.000 1.059 101 V CA 2.727 65.026 62.300 -0.001 0.000 1.051 101 V CB -0.107 31.686 31.823 -0.050 0.000 0.658 101 V HN 0.507 nan 8.190 nan 0.000 0.455 102 D N -0.074 120.277 120.400 -0.081 0.000 2.104 102 D HA -0.249 4.390 4.640 -0.001 0.000 0.194 102 D C 2.043 178.267 176.300 -0.127 0.000 0.994 102 D CA 2.152 56.084 54.000 -0.113 0.000 0.830 102 D CB -0.670 40.086 40.800 -0.072 0.000 0.959 102 D HN 0.526 nan 8.370 nan 0.000 0.452 103 L N -1.485 119.671 121.223 -0.111 0.000 2.131 103 L HA 0.015 4.354 4.340 -0.001 0.000 0.206 103 L C 2.722 179.499 176.870 -0.155 0.000 1.087 103 L CA 0.655 55.396 54.840 -0.165 0.000 0.767 103 L CB -0.517 41.406 42.059 -0.225 0.000 0.917 103 L HN 0.046 nan 8.230 nan 0.000 0.441 104 W N 0.692 121.955 121.300 -0.061 0.000 2.358 104 W HA -0.186 4.474 4.660 -0.001 0.000 0.303 104 W C 2.795 179.186 176.519 -0.213 0.000 1.208 104 W CA 0.821 58.174 57.345 0.013 0.000 1.274 104 W CB -0.128 29.417 29.460 0.142 0.000 1.138 104 W HN 0.146 nan 8.180 nan 0.000 0.515 105 Q N -0.141 119.420 119.800 -0.398 0.000 2.084 105 Q HA -0.230 4.109 4.340 -0.001 0.000 0.202 105 Q C 2.232 178.101 176.000 -0.217 0.000 0.978 105 Q CA 1.565 56.956 55.803 -0.685 0.000 0.844 105 Q CB -0.399 27.850 28.738 -0.816 0.000 0.898 105 Q HN 0.275 nan 8.270 nan 0.000 0.426 106 R N 0.383 120.793 120.500 -0.149 0.000 2.081 106 R HA -0.176 4.164 4.340 -0.001 0.000 0.235 106 R C 2.223 178.517 176.300 -0.010 0.000 1.131 106 R CA 1.041 57.094 56.100 -0.078 0.000 0.960 106 R CB -0.233 30.011 30.300 -0.093 0.000 0.856 106 R HN 0.199 nan 8.270 nan 0.000 0.436 107 L N 1.198 122.436 121.223 0.026 0.000 2.017 107 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 107 L C 1.702 178.697 176.870 0.207 0.000 1.073 107 L CA 2.404 57.309 54.840 0.108 0.000 0.745 107 L CB -0.789 41.356 42.059 0.143 0.000 0.894 107 L HN 0.251 nan 8.230 nan 0.000 0.432 108 D N -0.837 119.734 120.400 0.285 0.000 2.149 108 D HA -0.220 4.420 4.640 -0.001 0.000 0.198 108 D C 2.071 178.504 176.300 0.221 0.000 0.990 108 D CA 1.418 55.626 54.000 0.347 0.000 0.839 108 D CB 0.000 41.115 40.800 0.524 0.000 0.948 108 D HN 0.479 nan 8.370 nan 0.000 0.460 109 A N 0.367 123.268 122.820 0.135 0.000 1.898 109 A HA 0.084 4.403 4.320 -0.001 0.000 0.216 109 A C 2.388 180.015 177.584 0.072 0.000 1.181 109 A CA 1.929 54.017 52.037 0.085 0.000 0.620 109 A CB -1.075 17.945 19.000 0.033 0.000 0.819 109 A HN 0.345 nan 8.150 nan 0.000 0.442 110 A N -0.311 122.554 122.820 0.074 0.000 1.930 110 A HA 0.016 4.336 4.320 -0.001 0.000 0.217 110 A C 2.154 179.820 177.584 0.138 0.000 1.175 110 A CA 1.409 53.496 52.037 0.082 0.000 0.627 110 A CB -0.580 18.452 19.000 0.052 0.000 0.815 110 A HN 0.461 nan 8.150 nan 0.000 0.443 111 L N -0.643 120.669 121.223 0.148 0.000 2.046 111 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 111 L C 2.728 179.671 176.870 0.121 0.000 1.077 111 L CA 1.073 56.007 54.840 0.156 0.000 0.747 111 L CB -0.752 41.447 42.059 0.232 0.000 0.896 111 L HN 0.466 nan 8.230 nan 0.000 0.432 112 G N -1.267 107.597 108.800 0.105 0.000 2.535 112 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.218 112 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.218 112 G C 1.540 176.426 174.900 -0.023 0.000 1.122 112 G CA 0.155 45.290 45.100 0.059 0.000 0.769 112 G HN 0.239 nan 8.290 nan 0.000 0.549 113 Q N -0.115 119.632 119.800 -0.089 0.000 2.311 113 Q HA 0.061 4.400 4.340 -0.001 0.000 0.203 113 Q C 0.505 176.215 176.000 -0.482 0.000 0.954 113 Q CA 0.686 56.313 55.803 -0.292 0.000 0.885 113 Q CB 0.143 28.587 28.738 -0.490 0.000 0.963 113 Q HN 0.619 nan 8.270 nan 0.000 0.471 114 H N -1.478 117.613 119.070 0.034 0.000 2.906 114 H HA 0.351 4.907 4.556 -0.001 0.000 0.337 114 H C -0.770 174.530 175.328 -0.046 0.000 1.257 114 H CA -0.852 55.194 56.048 -0.003 0.000 1.192 114 H CB 0.850 30.587 29.762 -0.042 0.000 1.912 114 H HN -0.191 nan 8.280 nan 0.000 0.573 115 Q N 1.830 121.678 119.800 0.080 0.000 2.456 115 Q HA 0.240 4.580 4.340 -0.001 0.000 0.234 115 Q C -0.937 175.033 176.000 -0.050 0.000 1.061 115 Q CA -0.363 55.442 55.803 0.004 0.000 0.896 115 Q CB -0.303 28.431 28.738 -0.007 0.000 1.233 115 Q HN 0.318 nan 8.270 nan 0.000 0.506 116 I N 3.357 123.875 120.570 -0.086 0.000 2.395 116 I HA 0.242 4.412 4.170 -0.001 0.000 0.289 116 I C 0.093 176.061 176.117 -0.249 0.000 1.023 116 I CA -0.118 61.032 61.300 -0.249 0.000 1.350 116 I CB 1.175 38.956 38.000 -0.364 0.000 1.409 116 I HN 0.578 nan 8.210 nan 0.000 0.507 117 K N 6.991 127.189 120.400 -0.337 0.000 2.527 117 K HA 0.267 4.586 4.320 -0.001 0.000 0.240 117 K C -1.331 175.053 176.600 -0.359 0.000 0.989 117 K CA -0.505 55.641 56.287 -0.236 0.000 0.985 117 K CB 0.743 33.145 32.500 -0.162 0.000 1.221 117 K HN 0.384 nan 8.250 nan 0.000 0.458 118 W N 2.489 123.582 121.300 -0.346 0.000 2.190 118 W HA 0.098 4.757 4.660 -0.001 0.000 0.330 118 W C 0.430 176.496 176.519 -0.756 0.000 1.299 118 W CA -0.107 56.813 57.345 -0.708 0.000 1.215 118 W CB 0.660 29.441 29.460 -1.132 0.000 1.147 118 W HN 0.474 nan 8.180 nan 0.000 0.563 119 E N 3.433 123.339 120.200 -0.490 0.000 2.331 119 E HA 0.173 4.522 4.350 -0.001 0.000 0.243 119 E C -1.535 174.911 176.600 -0.256 0.000 0.925 119 E CA -0.710 55.501 56.400 -0.315 0.000 0.760 119 E CB 0.316 29.911 29.700 -0.175 0.000 1.254 119 E HN 0.482 nan 8.360 nan 0.000 0.419 120 W N 5.585 126.935 121.300 0.084 0.000 2.497 120 W HA 0.217 4.876 4.660 -0.001 0.000 0.354 120 W C 0.435 176.938 176.519 -0.027 0.000 1.111 120 W CA -1.077 56.284 57.345 0.027 0.000 1.510 120 W CB 0.427 29.881 29.460 -0.010 0.000 1.466 120 W HN 0.202 nan 8.180 nan 0.000 0.409 121 V N 1.170 121.140 119.914 0.092 0.000 2.521 121 V HA 0.135 4.255 4.120 -0.001 0.000 0.286 121 V C 1.048 177.142 176.094 0.000 0.000 1.034 121 V CA -0.772 61.462 62.300 -0.110 0.000 1.045 121 V CB 1.121 32.685 31.823 -0.432 0.000 0.974 121 V HN 0.652 nan 8.190 nan 0.000 0.480 122 K N 3.790 124.219 120.400 0.049 0.000 2.360 122 K HA 0.268 4.588 4.320 -0.001 0.000 0.201 122 K C 0.867 177.494 176.600 0.044 0.000 1.046 122 K CA 1.011 57.336 56.287 0.064 0.000 0.945 122 K CB 0.005 32.558 32.500 0.088 0.000 0.750 122 K HN 1.114 nan 8.250 nan 0.000 0.464 123 G N -1.274 107.557 108.800 0.052 0.000 2.377 123 G HA2 0.025 3.984 3.960 -0.001 0.000 0.297 123 G HA3 0.025 3.984 3.960 -0.001 0.000 0.297 123 G C -0.439 174.541 174.900 0.135 0.000 1.547 123 G CA -0.832 44.282 45.100 0.024 0.000 0.833 123 G HN -0.008 nan 8.290 nan 0.000 0.583 124 H N 0.637 119.806 119.070 0.164 0.000 2.466 124 H HA -0.197 4.359 4.556 -0.001 0.000 0.297 124 H C 2.864 178.318 175.328 0.210 0.000 1.113 124 H CA 2.344 58.500 56.048 0.181 0.000 1.273 124 H CB -0.464 29.362 29.762 0.107 0.000 1.371 124 H HN 1.019 nan 8.280 nan 0.000 0.528 125 A N 0.383 123.364 122.820 0.270 0.000 2.629 125 A HA -0.310 4.010 4.320 -0.001 0.000 0.270 125 A C 2.128 179.733 177.584 0.034 0.000 1.973 125 A CA 2.576 54.697 52.037 0.140 0.000 1.049 125 A CB -1.493 17.585 19.000 0.130 0.000 0.463 125 A HN 0.574 nan 8.150 nan 0.000 0.398 126 G N -1.791 106.909 108.800 -0.165 0.000 4.637 126 G HA2 0.504 4.464 3.960 -0.001 0.000 0.308 126 G HA3 0.504 4.464 3.960 -0.001 0.000 0.308 126 G C -0.203 174.409 174.900 -0.480 0.000 1.377 126 G CA 0.035 44.976 45.100 -0.265 0.000 1.176 126 G HN 0.647 nan 8.290 nan 0.000 0.601 127 H N 0.875 119.982 119.070 0.061 0.000 2.541 127 H HA 0.177 4.732 4.556 -0.001 0.000 0.246 127 H C -2.097 173.229 175.328 -0.003 0.000 1.341 127 H CA -1.525 54.553 56.048 0.049 0.000 1.469 127 H CB 2.091 31.921 29.762 0.113 0.000 1.472 127 H HN 0.125 nan 8.280 nan 0.000 0.503 128 P HA -0.195 nan 4.420 nan 0.000 0.216 128 P C 1.209 178.430 177.300 -0.131 0.000 1.154 128 P CA 1.440 64.500 63.100 -0.066 0.000 0.865 128 P CB 0.614 32.261 31.700 -0.088 0.000 0.789 129 E N -1.031 118.989 120.200 -0.300 0.000 2.106 129 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 129 E C 1.718 178.183 176.600 -0.226 0.000 0.984 129 E CA 1.111 57.209 56.400 -0.504 0.000 0.806 129 E CB -0.713 28.066 29.700 -1.535 0.000 0.750 129 E HN 0.328 nan 8.360 nan 0.000 0.458 130 N N 0.516 119.193 118.700 -0.040 0.000 2.216 130 N HA -0.100 4.639 4.740 -0.001 0.000 0.183 130 N C 1.360 176.983 175.510 0.188 0.000 1.017 130 N CA 0.973 54.139 53.050 0.193 0.000 0.861 130 N CB 0.031 38.697 38.487 0.298 0.000 0.986 130 N HN 0.177 nan 8.380 nan 0.000 0.428 131 E N 0.263 120.516 120.200 0.088 0.000 2.110 131 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 131 E C 1.944 178.481 176.600 -0.106 0.000 0.988 131 E CA 0.704 57.021 56.400 -0.138 0.000 0.804 131 E CB 0.019 29.651 29.700 -0.113 0.000 0.745 131 E HN 0.237 nan 8.360 nan 0.000 0.458 132 R N 0.199 120.668 120.500 -0.052 0.000 2.092 132 R HA -0.109 4.231 4.340 -0.001 0.000 0.231 132 R C 2.209 178.514 176.300 0.007 0.000 1.119 132 R CA 1.404 57.482 56.100 -0.037 0.000 0.970 132 R CB -0.317 29.953 30.300 -0.050 0.000 0.864 132 R HN 0.199 nan 8.270 nan 0.000 0.440 133 C N 0.335 119.669 119.300 0.055 0.000 2.429 133 C HA -0.029 4.431 4.460 -0.001 0.000 0.277 133 C C 2.412 177.466 174.990 0.107 0.000 1.262 133 C CA 1.053 60.142 59.018 0.119 0.000 1.733 133 C CB -1.267 26.590 27.740 0.194 0.000 2.010 133 C HN 0.644 nan 8.230 nan 0.000 0.483 134 N N 1.082 119.832 118.700 0.082 0.000 2.104 134 N HA -0.146 4.594 4.740 -0.001 0.000 0.190 134 N C 1.683 177.201 175.510 0.013 0.000 1.024 134 N CA 1.605 54.690 53.050 0.058 0.000 0.853 134 N CB -0.220 38.207 38.487 -0.101 0.000 1.008 134 N HN 0.436 nan 8.380 nan 0.000 0.424 135 E N 0.273 120.460 120.200 -0.022 0.000 2.072 135 E HA -0.095 4.255 4.350 -0.001 0.000 0.191 135 E C 2.166 178.764 176.600 -0.004 0.000 0.985 135 E CA 0.575 56.962 56.400 -0.022 0.000 0.801 135 E CB -0.385 29.293 29.700 -0.036 0.000 0.750 135 E HN 0.472 nan 8.360 nan 0.000 0.452 136 L N 0.527 121.757 121.223 0.011 0.000 2.046 136 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 136 L C 2.516 179.389 176.870 0.005 0.000 1.077 136 L CA 1.219 56.066 54.840 0.010 0.000 0.747 136 L CB -0.476 41.605 42.059 0.037 0.000 0.896 136 L HN 0.063 nan 8.230 nan 0.000 0.432 137 A N -0.132 122.710 122.820 0.038 0.000 1.898 137 A HA -0.224 4.096 4.320 -0.001 0.000 0.216 137 A C 2.418 180.016 177.584 0.023 0.000 1.181 137 A CA 1.621 53.684 52.037 0.042 0.000 0.620 137 A CB -0.508 18.554 19.000 0.104 0.000 0.819 137 A HN 0.312 nan 8.150 nan 0.000 0.442 138 R N -0.448 120.067 120.500 0.024 0.000 2.075 138 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 138 R C 2.329 178.627 176.300 -0.002 0.000 1.126 138 R CA 1.365 57.473 56.100 0.014 0.000 0.963 138 R CB -0.403 29.904 30.300 0.011 0.000 0.858 138 R HN 0.438 nan 8.270 nan 0.000 0.435 139 A N 0.693 123.506 122.820 -0.012 0.000 1.908 139 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 139 A C 2.334 179.898 177.584 -0.032 0.000 1.181 139 A CA 1.857 53.881 52.037 -0.022 0.000 0.627 139 A CB -0.825 18.159 19.000 -0.026 0.000 0.818 139 A HN 0.544 nan 8.150 nan 0.000 0.445 140 A N -0.229 122.565 122.820 -0.044 0.000 1.898 140 A HA 0.184 4.503 4.320 -0.001 0.000 0.216 140 A C 2.500 180.059 177.584 -0.042 0.000 1.181 140 A CA 2.011 54.007 52.037 -0.069 0.000 0.620 140 A CB -1.046 17.884 19.000 -0.117 0.000 0.819 140 A HN 1.139 nan 8.150 nan 0.000 0.442 141 A N -1.125 121.688 122.820 -0.013 0.000 2.024 141 A HA -0.098 4.221 4.320 -0.001 0.000 0.220 141 A C 1.960 179.542 177.584 -0.003 0.000 1.164 141 A CA 1.830 53.871 52.037 0.007 0.000 0.643 141 A CB -0.412 18.600 19.000 0.020 0.000 0.806 141 A HN 0.425 nan 8.150 nan 0.000 0.451 142 M N -0.872 118.722 119.600 -0.011 0.000 2.561 142 M HA 0.101 4.580 4.480 -0.001 0.000 0.238 142 M C 0.768 177.056 176.300 -0.020 0.000 1.131 142 M CA 0.567 55.860 55.300 -0.012 0.000 1.046 142 M CB -1.063 31.530 32.600 -0.011 0.000 1.532 142 M HN 0.616 nan 8.290 nan 0.000 0.497 143 N N 1.347 120.028 118.700 -0.031 0.000 2.664 143 N HA 0.159 4.898 4.740 -0.001 0.000 0.287 143 N C -2.725 172.748 175.510 -0.061 0.000 1.869 143 N CA -0.963 52.062 53.050 -0.042 0.000 0.832 143 N CB 1.499 39.959 38.487 -0.044 0.000 1.293 143 N HN -0.064 nan 8.380 nan 0.000 0.498 144 P HA 0.081 nan 4.420 nan 0.000 0.271 144 P C 0.390 177.631 177.300 -0.098 0.000 1.220 144 P CA 0.293 63.344 63.100 -0.082 0.000 0.768 144 P CB 1.525 33.205 31.700 -0.035 0.000 0.848 145 T N 0.234 114.693 114.554 -0.158 0.000 2.975 145 T HA 0.297 4.646 4.350 -0.001 0.000 0.261 145 T C 0.605 175.209 174.700 -0.160 0.000 0.984 145 T CA -0.064 61.955 62.100 -0.134 0.000 0.911 145 T CB 0.039 68.832 68.868 -0.125 0.000 1.127 145 T HN 0.199 nan 8.240 nan 0.000 0.514 146 L N 0.728 121.788 121.223 -0.271 0.000 2.279 146 L HA 0.690 5.030 4.340 -0.001 0.000 0.262 146 L C -0.524 176.281 176.870 -0.110 0.000 1.019 146 L CA -1.219 53.467 54.840 -0.256 0.000 0.823 146 L CB 2.349 44.105 42.059 -0.504 0.000 1.358 146 L HN 0.139 nan 8.230 nan 0.000 0.432 147 E N 0.333 120.563 120.200 0.051 0.000 2.171 147 E HA 0.095 4.445 4.350 -0.001 0.000 0.271 147 E C -1.209 175.594 176.600 0.340 0.000 0.916 147 E CA -0.675 55.828 56.400 0.171 0.000 0.774 147 E CB 1.497 31.260 29.700 0.106 0.000 1.128 147 E HN 0.430 nan 8.360 nan 0.000 0.403 148 D N 3.793 124.411 120.400 0.363 0.000 2.508 148 D HA -0.014 4.625 4.640 -0.001 0.000 0.224 148 D C 1.031 177.436 176.300 0.174 0.000 1.171 148 D CA 0.082 54.223 54.000 0.235 0.000 1.006 148 D CB 0.355 41.184 40.800 0.050 0.000 1.073 148 D HN 0.587 nan 8.370 nan 0.000 0.513 149 T N -0.589 114.054 114.554 0.149 0.000 2.849 149 T HA -0.120 4.230 4.350 -0.001 0.000 0.270 149 T C 1.812 176.552 174.700 0.066 0.000 1.066 149 T CA 0.975 63.132 62.100 0.095 0.000 1.130 149 T CB -0.140 68.773 68.868 0.076 0.000 0.864 149 T HN 0.285 nan 8.240 nan 0.000 0.481 150 G N -0.512 108.325 108.800 0.063 0.000 2.880 150 G HA2 0.110 4.069 3.960 -0.001 0.000 0.209 150 G HA3 0.110 4.069 3.960 -0.001 0.000 0.209 150 G C 0.147 175.091 174.900 0.073 0.000 1.157 150 G CA -0.543 44.579 45.100 0.037 0.000 0.779 150 G HN 0.707 nan 8.290 nan 0.000 0.539 151 Y N 1.616 121.896 120.300 -0.034 0.000 2.480 151 Y HA 0.414 4.963 4.550 -0.001 0.000 0.341 151 Y C -0.025 175.864 175.900 -0.019 0.000 1.031 151 Y CA -1.096 56.983 58.100 -0.034 0.000 1.295 151 Y CB 0.689 39.129 38.460 -0.035 0.000 1.162 151 Y HN -0.060 nan 8.280 nan 0.000 0.523 152 Q N 5.275 124.803 119.800 -0.454 0.000 2.369 152 Q HA 0.193 4.532 4.340 -0.001 0.000 0.247 152 Q C -0.623 174.833 176.000 -0.907 0.000 1.083 152 Q CA -0.085 55.430 55.803 -0.481 0.000 0.905 152 Q CB 0.535 29.130 28.738 -0.240 0.000 1.305 152 Q HN 0.632 nan 8.270 nan 0.000 0.465 153 V N 4.585 123.999 119.914 -0.833 0.000 2.479 153 V HA -0.144 3.976 4.120 -0.001 0.000 0.284 153 V C 1.426 177.324 176.094 -0.328 0.000 0.981 153 V CA 0.801 62.705 62.300 -0.660 0.000 1.139 153 V CB -0.247 31.434 31.823 -0.237 0.000 0.947 153 V HN 0.781 nan 8.190 nan 0.000 0.468 154 E N 5.455 125.527 120.200 -0.213 0.000 2.465 154 E HA 0.223 4.572 4.350 -0.001 0.000 0.191 154 E C 0.528 177.129 176.600 0.001 0.000 1.053 154 E CA 0.424 56.787 56.400 -0.062 0.000 0.869 154 E CB 0.286 29.991 29.700 0.007 0.000 0.977 154 E HN 0.842 nan 8.360 nan 0.000 0.483 155 V N 0.000 119.924 119.914 0.017 0.000 2.409 155 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 155 V CA 0.000 62.324 62.300 0.040 0.000 1.235 155 V CB 0.000 31.831 31.823 0.013 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556