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 2i9a_1_B DATA FIRST_RESID 6 DATA SEQUENCE QVPSNcDcLN GGTcVSNKYF SNIHWcNcPK KFGGQHcEID KSKTcYEGNG DATA SEQUENCE HFYRGKASTD TMGRPcLPWN SATVLQQTYH AHRSDALQLG LGKHNYcRNP DATA SEQUENCE DNRRRPWcYV QVGLKPLVQE cMVHDcA 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.908 176.000 -0.154 0.000 1.003 6 Q CA 0.000 55.732 55.803 -0.118 0.000 1.022 6 Q CB 0.000 28.691 28.738 -0.079 0.000 1.108 7 V N 3.374 123.125 119.914 -0.273 0.000 2.585 7 V HA 0.145 4.285 4.120 0.034 0.000 0.296 7 V C -1.847 174.147 176.094 -0.167 0.000 1.035 7 V CA -0.809 61.329 62.300 -0.269 0.000 1.084 7 V CB -0.114 31.410 31.823 -0.498 0.000 0.953 7 V HN 0.610 nan 8.190 nan 0.000 0.483 8 P HA 0.193 nan 4.420 nan 0.000 0.265 8 P C -0.536 176.756 177.300 -0.013 0.000 1.193 8 P CA 0.265 63.339 63.100 -0.044 0.000 0.765 8 P CB 0.565 32.249 31.700 -0.027 0.000 0.823 9 S N 2.403 118.112 115.700 0.016 0.000 2.538 9 S HA 0.670 5.160 4.470 0.034 0.000 0.288 9 S C -1.133 173.509 174.600 0.070 0.000 1.108 9 S CA -0.645 57.596 58.200 0.067 0.000 0.971 9 S CB 0.270 63.514 63.200 0.072 0.000 1.041 9 S HN 0.688 nan 8.310 nan 0.000 0.483 10 N N 2.341 121.091 118.700 0.083 0.000 3.127 10 N HA 0.405 5.166 4.740 0.034 0.000 0.239 10 N C -0.889 174.642 175.510 0.035 0.000 1.407 10 N CA -0.518 52.561 53.050 0.048 0.000 0.891 10 N CB 0.719 39.183 38.487 -0.039 0.000 1.447 10 N HN 0.521 nan 8.380 nan 0.000 0.507 11 c N -0.771 117.846 118.600 0.030 0.000 3.389 11 c HA 0.449 5.039 4.570 0.034 0.000 0.133 11 c C -0.653 173.496 174.090 0.097 0.000 2.714 11 c CA 0.214 56.542 56.329 -0.001 0.000 1.946 11 c CB -0.695 41.776 42.510 -0.067 0.000 3.241 11 c HN 0.945 nan 8.230 nan 0.000 0.403 12 D N 0.146 120.594 120.400 0.079 0.000 2.812 12 D HA -0.145 4.515 4.640 0.034 0.000 0.237 12 D C -0.810 175.600 176.300 0.183 0.000 1.162 12 D CA 0.398 54.471 54.000 0.121 0.000 0.740 12 D CB -1.366 39.519 40.800 0.142 0.000 1.000 12 D HN 0.549 nan 8.370 nan 0.000 0.416 13 c N 1.572 120.203 118.600 0.051 0.000 2.246 13 c HA 0.495 5.085 4.570 0.034 0.000 0.329 13 c C 1.354 175.421 174.090 -0.038 0.000 1.221 13 c CA -1.001 55.337 56.329 0.015 0.000 1.697 13 c CB -0.538 41.940 42.510 -0.053 0.000 2.312 13 c HN 0.325 nan 8.230 nan 0.000 0.509 14 L N 3.372 124.571 121.223 -0.041 0.000 2.469 14 L HA 0.406 4.766 4.340 0.034 0.000 0.253 14 L C 0.805 177.519 176.870 -0.259 0.000 1.143 14 L CA -0.298 54.467 54.840 -0.124 0.000 0.804 14 L CB 0.259 42.261 42.059 -0.095 0.000 1.214 14 L HN 0.685 nan 8.230 nan 0.000 0.476 15 N N 1.130 119.616 118.700 -0.355 0.000 2.735 15 N HA -0.198 4.563 4.740 0.034 0.000 0.248 15 N C 0.735 175.919 175.510 -0.544 0.000 1.083 15 N CA 1.013 53.673 53.050 -0.650 0.000 0.703 15 N CB -1.170 36.477 38.487 -1.400 0.000 1.005 15 N HN 1.079 nan 8.380 nan 0.000 0.550 16 G N -2.149 106.475 108.800 -0.293 0.000 2.176 16 G HA2 -0.212 3.768 3.960 0.034 0.000 0.253 16 G HA3 -0.212 3.768 3.960 0.034 0.000 0.253 16 G C 0.573 175.387 174.900 -0.145 0.000 0.979 16 G CA 0.741 45.729 45.100 -0.187 0.000 0.641 16 G HN 0.922 nan 8.290 nan 0.000 0.530 17 G N -0.457 108.248 108.800 -0.158 0.000 2.614 17 G HA2 0.516 4.497 3.960 0.034 0.000 0.239 17 G HA3 0.516 4.497 3.960 0.034 0.000 0.239 17 G C 0.012 174.842 174.900 -0.117 0.000 1.240 17 G CA 1.002 46.035 45.100 -0.111 0.000 0.842 17 G HN 0.705 nan 8.290 nan 0.000 0.584 18 T N 0.061 114.532 114.554 -0.139 0.000 2.841 18 T HA 0.278 4.648 4.350 0.034 0.000 0.283 18 T C -0.356 174.203 174.700 -0.234 0.000 1.000 18 T CA -0.409 61.592 62.100 -0.165 0.000 0.977 18 T CB 1.547 70.317 68.868 -0.163 0.000 0.979 18 T HN 0.618 nan 8.240 nan 0.000 0.446 19 c N 4.176 122.654 118.600 -0.203 0.000 2.482 19 c HA 0.584 5.174 4.570 0.034 0.000 0.378 19 c C 0.226 174.155 174.090 -0.269 0.000 1.284 19 c CA -0.195 55.994 56.329 -0.233 0.000 1.826 19 c CB -1.427 40.981 42.510 -0.169 0.000 2.473 19 c HN 0.678 nan 8.230 nan 0.000 0.562 20 V N 6.586 126.220 119.914 -0.467 0.000 2.581 20 V HA 0.495 4.636 4.120 0.034 0.000 0.303 20 V C 0.267 176.242 176.094 -0.199 0.000 1.041 20 V CA -0.457 61.573 62.300 -0.449 0.000 0.907 20 V CB 2.193 33.480 31.823 -0.895 0.000 0.994 20 V HN 0.966 nan 8.190 nan 0.000 0.442 21 S N 2.985 118.681 115.700 -0.008 0.000 2.580 21 S HA 0.215 4.705 4.470 0.034 0.000 0.274 21 S C 0.101 174.738 174.600 0.061 0.000 1.329 21 S CA -0.600 57.566 58.200 -0.056 0.000 1.036 21 S CB 0.498 63.653 63.200 -0.076 0.000 0.919 21 S HN 0.762 nan 8.310 nan 0.000 0.515 22 N N 1.943 120.687 118.700 0.073 0.000 2.454 22 N HA -0.027 4.734 4.740 0.034 0.000 0.260 22 N C 1.197 176.718 175.510 0.019 0.000 1.218 22 N CA -0.271 52.889 53.050 0.183 0.000 0.904 22 N CB 0.705 39.307 38.487 0.193 0.000 1.065 22 N HN 0.697 nan 8.380 nan 0.000 0.462 23 K N 3.840 124.173 120.400 -0.111 0.000 2.211 23 K HA -0.148 4.193 4.320 0.034 0.000 0.203 23 K C 0.684 176.904 176.600 -0.632 0.000 1.050 23 K CA 1.609 57.629 56.287 -0.445 0.000 0.945 23 K CB -0.356 31.743 32.500 -0.668 0.000 0.732 23 K HN 0.618 nan 8.250 nan 0.000 0.451 24 Y N -0.815 119.490 120.300 0.009 0.000 2.444 24 Y HA 0.351 4.921 4.550 0.034 0.000 0.252 24 Y C 0.235 175.908 175.900 -0.379 0.000 1.091 24 Y CA -0.901 57.093 58.100 -0.178 0.000 1.276 24 Y CB 0.441 38.762 38.460 -0.231 0.000 1.170 24 Y HN -0.188 nan 8.280 nan 0.000 0.517 25 F N 0.473 120.468 119.950 0.075 0.000 2.507 25 F HA 0.420 4.968 4.527 0.034 0.000 0.325 25 F C 0.380 176.170 175.800 -0.017 0.000 1.116 25 F CA -1.710 56.312 58.000 0.037 0.000 0.930 25 F CB 1.347 40.369 39.000 0.038 0.000 1.146 25 F HN -0.278 nan 8.300 nan 0.000 0.447 26 S N 2.662 118.449 115.700 0.144 0.000 2.576 26 S HA 0.201 4.692 4.470 0.034 0.000 0.276 26 S C 0.359 175.002 174.600 0.071 0.000 1.339 26 S CA -0.515 57.727 58.200 0.070 0.000 1.039 26 S CB 0.574 63.807 63.200 0.055 0.000 0.902 26 S HN 0.774 nan 8.310 nan 0.000 0.516 27 N N -0.710 117.993 118.700 0.005 0.000 2.850 27 N HA -0.114 4.646 4.740 0.034 0.000 0.249 27 N C -1.085 174.438 175.510 0.022 0.000 1.060 27 N CA 0.893 53.969 53.050 0.044 0.000 0.825 27 N CB -1.201 37.333 38.487 0.078 0.000 1.132 27 N HN 0.601 nan 8.380 nan 0.000 0.564 28 I N 0.539 121.043 120.570 -0.110 0.000 2.569 28 I HA 0.383 4.573 4.170 0.034 0.000 0.296 28 I C 0.412 176.358 176.117 -0.285 0.000 1.028 28 I CA -0.401 60.862 61.300 -0.062 0.000 1.082 28 I CB 1.720 39.725 38.000 0.008 0.000 1.264 28 I HN 0.039 nan 8.210 nan 0.000 0.429 29 H N 4.394 123.540 119.070 0.127 0.000 2.980 29 H HA 0.684 5.260 4.556 0.034 0.000 0.367 29 H C -1.041 174.413 175.328 0.210 0.000 1.206 29 H CA -0.525 55.594 56.048 0.118 0.000 1.126 29 H CB 2.493 32.263 29.762 0.013 0.000 1.838 29 H HN 0.606 nan 8.280 nan 0.000 0.552 30 W N -0.096 121.261 121.300 0.095 0.000 3.118 30 W HA 0.513 5.193 4.660 0.033 0.000 0.328 30 W C -1.691 174.835 176.519 0.011 0.000 1.239 30 W CA -1.375 55.983 57.345 0.021 0.000 1.176 30 W CB 0.408 29.871 29.460 0.004 0.000 1.433 30 W HN 0.561 nan 8.180 nan 0.000 0.562 31 c N 3.388 122.030 118.600 0.070 0.000 2.303 31 c HA 0.195 4.785 4.570 0.034 0.000 0.341 31 c C 0.639 174.695 174.090 -0.056 0.000 1.244 31 c CA -0.150 56.123 56.329 -0.093 0.000 1.765 31 c CB -0.745 41.750 42.510 -0.024 0.000 2.379 31 c HN 0.415 nan 8.230 nan 0.000 0.530 32 N N 2.296 120.769 118.700 -0.377 0.000 2.430 32 N HA 0.283 5.043 4.740 0.034 0.000 0.265 32 N C -0.652 174.842 175.510 -0.028 0.000 1.100 32 N CA -0.096 52.845 53.050 -0.182 0.000 0.961 32 N CB 0.506 38.772 38.487 -0.368 0.000 1.075 32 N HN 0.682 nan 8.380 nan 0.000 0.478 33 c N 4.530 123.183 118.600 0.088 0.000 2.366 33 c HA 0.558 5.149 4.570 0.034 0.000 0.345 33 c C -1.774 172.379 174.090 0.105 0.000 1.209 33 c CA -1.139 55.243 56.329 0.089 0.000 2.050 33 c CB 0.950 43.548 42.510 0.148 0.000 2.359 33 c HN 0.653 nan 8.230 nan 0.000 0.527 34 P HA 0.139 nan 4.420 nan 0.000 0.269 34 P C 0.566 177.974 177.300 0.179 0.000 1.215 34 P CA -0.229 62.956 63.100 0.142 0.000 0.780 34 P CB 0.517 32.319 31.700 0.169 0.000 0.898 35 K N 1.273 121.742 120.400 0.115 0.000 2.209 35 K HA -0.163 4.177 4.320 0.034 0.000 0.204 35 K C 1.240 177.857 176.600 0.029 0.000 1.048 35 K CA 1.293 57.623 56.287 0.072 0.000 0.940 35 K CB -0.267 32.258 32.500 0.043 0.000 0.729 35 K HN 0.018 nan 8.250 nan 0.000 0.451 36 K N 0.291 120.694 120.400 0.004 0.000 2.362 36 K HA 0.093 4.434 4.320 0.034 0.000 0.200 36 K C -0.288 176.045 176.600 -0.444 0.000 1.046 36 K CA 0.756 56.909 56.287 -0.225 0.000 0.952 36 K CB -0.071 32.242 32.500 -0.312 0.000 0.753 36 K HN 0.123 nan 8.250 nan 0.000 0.466 37 F N -1.336 118.607 119.950 -0.011 0.000 2.538 37 F HA 0.616 5.165 4.527 0.037 0.000 0.325 37 F C 0.863 176.670 175.800 0.012 0.000 1.066 37 F CA -0.864 57.130 58.000 -0.011 0.000 0.946 37 F CB 2.191 41.185 39.000 -0.009 0.000 1.199 37 F HN -0.127 nan 8.300 nan 0.000 0.473 38 G N -0.484 108.431 108.800 0.192 0.000 2.866 38 G HA2 0.675 4.655 3.960 0.034 0.000 0.289 38 G HA3 0.675 4.655 3.960 0.034 0.000 0.289 38 G C -0.662 174.330 174.900 0.154 0.000 1.396 38 G CA -0.562 44.626 45.100 0.147 0.000 0.848 38 G HN 1.227 nan 8.290 nan 0.000 0.515 39 G N -2.322 106.558 108.800 0.133 0.000 2.619 39 G HA2 0.247 4.228 3.960 0.034 0.000 0.686 39 G HA3 0.247 4.228 3.960 0.034 0.000 0.686 39 G C 0.549 175.517 174.900 0.113 0.000 1.256 39 G CA 0.943 46.126 45.100 0.138 0.000 0.826 39 G HN 1.530 nan 8.290 nan 0.000 0.619 40 Q N -0.428 119.424 119.800 0.086 0.000 2.197 40 Q HA -0.160 4.201 4.340 0.034 0.000 0.207 40 Q C 1.783 177.650 176.000 -0.221 0.000 0.984 40 Q CA 2.676 58.449 55.803 -0.049 0.000 0.869 40 Q CB -0.357 28.344 28.738 -0.062 0.000 0.906 40 Q HN 0.845 nan 8.270 nan 0.000 0.426 41 H N -2.573 116.544 119.070 0.079 0.000 2.581 41 H HA 0.288 4.864 4.556 0.034 0.000 0.275 41 H C 0.723 176.067 175.328 0.027 0.000 1.126 41 H CA 0.329 56.404 56.048 0.045 0.000 1.097 41 H CB -0.243 29.538 29.762 0.032 0.000 1.626 41 H HN 0.463 nan 8.280 nan 0.000 0.565 42 c N 2.833 121.513 118.600 0.133 0.000 4.268 42 c HA -0.139 4.451 4.570 0.034 0.000 0.299 42 c C 2.136 176.307 174.090 0.135 0.000 1.429 42 c CA 1.148 57.550 56.329 0.121 0.000 2.018 42 c CB -1.887 40.633 42.510 0.017 0.000 1.277 42 c HN 0.719 nan 8.230 nan 0.000 0.767 43 E N -0.067 120.235 120.200 0.169 0.000 2.447 43 E HA 0.092 4.462 4.350 0.034 0.000 0.195 43 E C 0.428 177.122 176.600 0.156 0.000 1.028 43 E CA 0.496 56.980 56.400 0.139 0.000 0.876 43 E CB 0.197 29.973 29.700 0.128 0.000 0.885 43 E HN 0.684 nan 8.360 nan 0.000 0.500 44 I N 2.894 123.571 120.570 0.179 0.000 2.321 44 I HA 0.201 4.391 4.170 0.034 0.000 0.291 44 I C -0.087 176.062 176.117 0.054 0.000 0.998 44 I CA -0.870 60.477 61.300 0.078 0.000 1.227 44 I CB 1.134 39.170 38.000 0.060 0.000 1.368 44 I HN -0.100 nan 8.210 nan 0.000 0.466 45 D N 6.875 127.198 120.400 -0.130 0.000 2.374 45 D HA 0.095 4.755 4.640 0.034 0.000 0.240 45 D C 0.943 176.985 176.300 -0.429 0.000 1.229 45 D CA -0.023 53.679 54.000 -0.496 0.000 0.895 45 D CB 0.923 41.464 40.800 -0.431 0.000 1.046 45 D HN 0.428 nan 8.370 nan 0.000 0.498 46 K N 1.171 121.331 120.400 -0.400 0.000 2.366 46 K HA -0.049 4.292 4.320 0.034 0.000 0.198 46 K C 1.566 178.023 176.600 -0.238 0.000 1.044 46 K CA 0.585 56.716 56.287 -0.260 0.000 0.973 46 K CB 0.296 32.694 32.500 -0.169 0.000 0.767 46 K HN 0.326 nan 8.250 nan 0.000 0.475 47 S N 0.095 115.622 115.700 -0.289 0.000 2.524 47 S HA 0.072 4.562 4.470 0.034 0.000 0.222 47 S C 0.605 175.114 174.600 -0.152 0.000 1.040 47 S CA -0.379 57.703 58.200 -0.197 0.000 0.915 47 S CB 0.142 63.229 63.200 -0.190 0.000 0.831 47 S HN -0.036 nan 8.310 nan 0.000 0.492 48 K N 3.200 123.490 120.400 -0.185 0.000 2.412 48 K HA 0.226 4.566 4.320 0.034 0.000 0.281 48 K C 0.852 177.466 176.600 0.024 0.000 1.027 48 K CA 0.927 57.169 56.287 -0.075 0.000 0.989 48 K CB 0.657 33.103 32.500 -0.089 0.000 0.935 48 K HN 0.342 nan 8.250 nan 0.000 0.475 49 T N -0.002 114.588 114.554 0.061 0.000 3.044 49 T HA 0.205 4.575 4.350 0.034 0.000 0.260 49 T C 0.407 175.174 174.700 0.112 0.000 1.019 49 T CA -0.100 62.048 62.100 0.081 0.000 0.921 49 T CB -0.916 67.974 68.868 0.037 0.000 1.053 49 T HN 0.589 nan 8.240 nan 0.000 0.533 50 c N 0.239 118.927 118.600 0.147 0.000 3.332 50 c HA 0.916 5.507 4.570 0.034 0.000 0.329 50 c C -1.278 172.902 174.090 0.150 0.000 1.434 50 c CA -1.965 54.400 56.329 0.059 0.000 1.314 50 c CB 0.434 42.925 42.510 -0.031 0.000 1.664 50 c HN 0.542 nan 8.230 nan 0.000 0.457 51 Y N -0.433 119.881 120.300 0.023 0.000 2.549 51 Y HA 0.862 5.431 4.550 0.031 0.000 0.339 51 Y C -0.437 175.516 175.900 0.088 0.000 1.053 51 Y CA -0.970 57.177 58.100 0.079 0.000 1.105 51 Y CB 0.848 39.241 38.460 -0.112 0.000 1.258 51 Y HN 0.780 nan 8.280 nan 0.000 0.478 52 E N 1.245 121.626 120.200 0.301 0.000 2.207 52 E HA 0.507 4.877 4.350 0.034 0.000 0.270 52 E C 0.328 177.109 176.600 0.302 0.000 0.927 52 E CA -0.564 55.957 56.400 0.202 0.000 0.799 52 E CB 1.928 31.723 29.700 0.158 0.000 1.172 52 E HN 1.110 nan 8.360 nan 0.000 0.404 53 G N 3.644 112.577 108.800 0.222 0.000 2.629 53 G HA2 -0.417 3.563 3.960 0.034 0.000 0.313 53 G HA3 -0.417 3.563 3.960 0.034 0.000 0.313 53 G C 0.592 175.664 174.900 0.287 0.000 1.217 53 G CA 0.762 45.992 45.100 0.216 0.000 0.994 53 G HN 0.757 nan 8.290 nan 0.000 0.549 54 N N 2.359 121.176 118.700 0.195 0.000 2.336 54 N HA 0.380 5.141 4.740 0.034 0.000 0.189 54 N C 1.705 177.185 175.510 -0.050 0.000 1.113 54 N CA 1.406 54.502 53.050 0.077 0.000 0.858 54 N CB -0.044 38.449 38.487 0.011 0.000 0.970 54 N HN 2.374 nan 8.380 nan 0.000 0.471 55 G N 0.221 109.092 108.800 0.119 0.000 2.153 55 G HA2 -0.395 3.585 3.960 0.034 0.000 0.252 55 G HA3 -0.395 3.585 3.960 0.034 0.000 0.252 55 G C 0.680 175.597 174.900 0.028 0.000 0.994 55 G CA 0.697 45.833 45.100 0.060 0.000 0.698 55 G HN 0.603 nan 8.290 nan 0.000 0.521 56 H N -0.360 118.618 119.070 -0.153 0.000 2.426 56 H HA 0.020 4.596 4.556 0.033 0.000 0.298 56 H C 1.769 176.708 175.328 -0.648 0.000 1.107 56 H CA 1.854 57.628 56.048 -0.456 0.000 1.298 56 H CB -0.224 29.173 29.762 -0.609 0.000 1.377 56 H HN 0.555 nan 8.280 nan 0.000 0.519 57 F N -1.433 118.517 119.950 0.001 0.000 2.639 57 F HA 0.118 4.665 4.527 0.033 0.000 0.302 57 F C -0.046 175.772 175.800 0.030 0.000 1.097 57 F CA -0.596 57.363 58.000 -0.068 0.000 1.294 57 F CB -0.305 38.658 39.000 -0.061 0.000 1.027 57 F HN -0.001 nan 8.300 nan 0.000 0.550 58 Y N 2.697 123.034 120.300 0.062 0.000 2.632 58 Y HA 0.153 4.724 4.550 0.036 0.000 0.329 58 Y C 0.902 176.809 175.900 0.010 0.000 1.174 58 Y CA -0.000 58.135 58.100 0.058 0.000 1.469 58 Y CB 0.407 38.894 38.460 0.046 0.000 1.242 58 Y HN -0.014 nan 8.280 nan 0.000 0.540 59 R N 4.637 124.770 120.500 -0.612 0.000 2.616 59 R HA 0.240 4.600 4.340 0.034 0.000 0.427 59 R C 0.498 176.376 176.300 -0.704 0.000 1.030 59 R CA 0.277 56.099 56.100 -0.462 0.000 1.133 59 R CB 0.425 30.658 30.300 -0.111 0.000 1.444 59 R HN 0.882 nan 8.270 nan 0.000 0.578 60 G N 0.560 108.492 108.800 -1.447 0.000 2.508 60 G HA2 0.131 4.111 3.960 0.034 0.000 0.278 60 G HA3 0.131 4.111 3.960 0.034 0.000 0.278 60 G C 0.309 174.831 174.900 -0.629 0.000 1.389 60 G CA -0.373 44.205 45.100 -0.870 0.000 1.050 60 G HN 0.042 nan 8.290 nan 0.000 0.522 61 K N 0.049 120.144 120.400 -0.508 0.000 2.440 61 K HA 0.387 4.727 4.320 0.034 0.000 0.206 61 K C 0.732 177.141 176.600 -0.318 0.000 1.025 61 K CA -0.193 55.519 56.287 -0.957 0.000 1.135 61 K CB 0.956 32.954 32.500 -0.836 0.000 0.856 61 K HN 0.446 nan 8.250 nan 0.000 0.502 62 A N 1.794 124.644 122.820 0.050 0.000 2.540 62 A HA 0.088 4.428 4.320 0.034 0.000 0.239 62 A C 0.795 178.509 177.584 0.217 0.000 1.061 62 A CA 0.320 52.435 52.037 0.130 0.000 0.758 62 A CB 0.059 19.124 19.000 0.109 0.000 0.991 62 A HN 0.318 nan 8.150 nan 0.000 0.502 63 S N 0.320 116.129 115.700 0.181 0.000 3.093 63 S HA 0.341 4.831 4.470 0.034 0.000 0.251 63 S C -0.146 174.519 174.600 0.108 0.000 0.905 63 S CA 0.027 58.353 58.200 0.211 0.000 1.124 63 S CB -0.103 63.269 63.200 0.287 0.000 1.124 63 S HN 0.704 nan 8.310 nan 0.000 0.574 64 T N 3.124 117.721 114.554 0.072 0.000 2.886 64 T HA 0.565 4.936 4.350 0.034 0.000 0.292 64 T C -0.946 173.768 174.700 0.023 0.000 1.012 64 T CA -0.617 61.508 62.100 0.040 0.000 0.982 64 T CB 1.808 70.695 68.868 0.032 0.000 1.018 64 T HN 0.493 nan 8.240 nan 0.000 0.451 65 D N 0.628 121.042 120.400 0.022 0.000 2.433 65 D HA 0.123 4.783 4.640 0.034 0.000 0.255 65 D C 1.548 177.853 176.300 0.008 0.000 1.226 65 D CA -0.402 53.609 54.000 0.019 0.000 1.015 65 D CB 0.196 41.014 40.800 0.030 0.000 1.091 65 D HN 0.511 nan 8.370 nan 0.000 0.527 66 T N -2.896 111.662 114.554 0.007 0.000 2.977 66 T HA -0.105 4.265 4.350 0.034 0.000 0.271 66 T C 1.445 176.153 174.700 0.014 0.000 1.105 66 T CA 0.644 62.747 62.100 0.006 0.000 1.116 66 T CB -0.252 68.622 68.868 0.010 0.000 0.878 66 T HN 0.318 nan 8.240 nan 0.000 0.509 67 M N 0.726 120.335 119.600 0.015 0.000 2.431 67 M HA 0.355 4.856 4.480 0.034 0.000 0.237 67 M C 1.685 177.995 176.300 0.016 0.000 1.130 67 M CA 0.429 55.738 55.300 0.016 0.000 1.002 67 M CB -0.543 32.066 32.600 0.014 0.000 1.524 67 M HN 0.587 nan 8.290 nan 0.000 0.482 68 G N 2.095 110.905 108.800 0.016 0.000 2.160 68 G HA2 -0.254 3.726 3.960 0.034 0.000 0.244 68 G HA3 -0.254 3.726 3.960 0.034 0.000 0.244 68 G C -0.024 174.887 174.900 0.018 0.000 1.022 68 G CA -0.063 45.047 45.100 0.018 0.000 0.741 68 G HN 0.451 nan 8.290 nan 0.000 0.508 69 R N 0.606 121.116 120.500 0.018 0.000 2.604 69 R HA 0.549 4.909 4.340 0.034 0.000 0.287 69 R C -2.363 173.948 176.300 0.018 0.000 0.970 69 R CA -1.946 54.164 56.100 0.017 0.000 0.946 69 R CB 1.721 32.030 30.300 0.015 0.000 1.127 69 R HN 0.123 nan 8.270 nan 0.000 0.473 70 P HA 0.067 nan 4.420 nan 0.000 0.275 70 P C -0.286 177.014 177.300 0.000 0.000 1.227 70 P CA -0.383 62.726 63.100 0.016 0.000 0.781 70 P CB 0.606 32.314 31.700 0.013 0.000 0.906 71 c N 3.342 121.939 118.600 -0.004 0.000 2.679 71 c HA 0.140 4.730 4.570 0.034 0.000 0.417 71 c C 1.351 175.379 174.090 -0.104 0.000 1.302 71 c CA -0.235 56.059 56.329 -0.058 0.000 1.973 71 c CB -1.064 41.408 42.510 -0.064 0.000 2.715 71 c HN 0.466 nan 8.230 nan 0.000 0.628 72 L N 4.419 125.552 121.223 -0.150 0.000 2.417 72 L HA 0.266 4.626 4.340 0.034 0.000 0.268 72 L C -1.977 174.702 176.870 -0.318 0.000 1.158 72 L CA -1.286 53.450 54.840 -0.173 0.000 0.819 72 L CB 0.208 42.194 42.059 -0.121 0.000 1.112 72 L HN 0.389 nan 8.230 nan 0.000 0.458 73 P HA -0.035 nan 4.420 nan 0.000 0.268 73 P C -0.381 176.772 177.300 -0.245 0.000 1.205 73 P CA 0.012 62.971 63.100 -0.236 0.000 0.771 73 P CB 0.351 31.979 31.700 -0.120 0.000 0.858 74 W N 1.564 122.805 121.300 -0.098 0.000 2.525 74 W HA -0.073 4.606 4.660 0.032 0.000 0.259 74 W C 1.474 177.943 176.519 -0.084 0.000 1.253 74 W CA 0.543 57.855 57.345 -0.055 0.000 1.262 74 W CB -0.673 28.708 29.460 -0.132 0.000 1.122 74 W HN 0.388 nan 8.180 nan 0.000 0.607 75 N N 0.213 118.928 118.700 0.024 0.000 2.234 75 N HA 0.012 4.773 4.740 0.034 0.000 0.227 75 N C 0.067 175.513 175.510 -0.106 0.000 1.151 75 N CA 0.288 53.284 53.050 -0.090 0.000 0.865 75 N CB -0.737 37.725 38.487 -0.041 0.000 1.066 75 N HN -0.069 nan 8.380 nan 0.000 0.515 76 S N -0.845 114.801 115.700 -0.090 0.000 2.585 76 S HA 0.524 5.014 4.470 0.034 0.000 0.273 76 S C 1.528 176.059 174.600 -0.115 0.000 1.339 76 S CA -0.181 57.964 58.200 -0.092 0.000 1.028 76 S CB 1.518 64.662 63.200 -0.093 0.000 0.906 76 S HN 0.312 nan 8.310 nan 0.000 0.528 77 A N 2.039 124.802 122.820 -0.096 0.000 1.917 77 A HA -0.114 4.226 4.320 0.034 0.000 0.219 77 A C 2.358 179.869 177.584 -0.122 0.000 1.182 77 A CA 2.462 54.439 52.037 -0.101 0.000 0.633 77 A CB -1.848 17.110 19.000 -0.069 0.000 0.819 77 A HN 0.959 nan 8.150 nan 0.000 0.448 78 T N -1.219 113.265 114.554 -0.116 0.000 2.737 78 T HA -0.095 4.276 4.350 0.034 0.000 0.265 78 T C 1.763 176.350 174.700 -0.188 0.000 1.038 78 T CA 1.743 63.763 62.100 -0.134 0.000 1.144 78 T CB -0.388 68.411 68.868 -0.115 0.000 0.866 78 T HN 0.120 nan 8.240 nan 0.000 0.434 79 V N 1.546 121.348 119.914 -0.187 0.000 2.515 79 V HA -0.036 4.104 4.120 0.034 0.000 0.250 79 V C 2.536 178.553 176.094 -0.129 0.000 1.058 79 V CA 1.304 63.483 62.300 -0.203 0.000 1.064 79 V CB -0.602 31.175 31.823 -0.077 0.000 0.675 79 V HN 0.483 nan 8.190 nan 0.000 0.461 80 L N -0.273 120.825 121.223 -0.208 0.000 2.450 80 L HA -0.172 4.188 4.340 0.034 0.000 0.224 80 L C 2.202 178.814 176.870 -0.431 0.000 1.149 80 L CA 1.184 55.751 54.840 -0.454 0.000 0.816 80 L CB -0.402 41.400 42.059 -0.428 0.000 0.932 80 L HN 0.447 nan 8.230 nan 0.000 0.449 81 Q N -1.183 118.478 119.800 -0.231 0.000 2.319 81 Q HA 0.067 4.427 4.340 0.034 0.000 0.202 81 Q C 0.286 176.226 176.000 -0.099 0.000 0.896 81 Q CA -0.081 55.631 55.803 -0.152 0.000 0.942 81 Q CB 0.507 29.172 28.738 -0.121 0.000 1.083 81 Q HN 0.404 nan 8.270 nan 0.000 0.510 82 Q N -0.368 119.381 119.800 -0.086 0.000 2.199 82 Q HA 0.222 4.583 4.340 0.034 0.000 0.205 82 Q C 1.303 177.392 176.000 0.147 0.000 1.001 82 Q CA -0.080 55.696 55.803 -0.046 0.000 1.019 82 Q CB 0.321 28.834 28.738 -0.375 0.000 1.132 82 Q HN -0.051 nan 8.270 nan 0.000 0.530 83 T N -0.256 114.391 114.554 0.155 0.000 2.777 83 T HA -0.071 4.299 4.350 0.034 0.000 0.266 83 T C -0.034 174.535 174.700 -0.218 0.000 1.040 83 T CA 1.558 63.614 62.100 -0.074 0.000 1.141 83 T CB -0.144 68.573 68.868 -0.253 0.000 0.868 83 T HN 0.297 nan 8.240 nan 0.000 0.444 84 Y N 2.620 123.208 120.300 0.480 0.000 2.328 84 Y HA 0.484 5.055 4.550 0.035 0.000 0.337 84 Y C 0.576 176.778 175.900 0.505 0.000 0.966 84 Y CA -1.405 56.910 58.100 0.358 0.000 1.136 84 Y CB 0.823 39.557 38.460 0.458 0.000 1.170 84 Y HN 0.283 nan 8.280 nan 0.000 0.470 85 H N -0.648 118.659 119.070 0.395 0.000 2.932 85 H HA 0.562 5.138 4.556 0.033 0.000 0.307 85 H C -0.389 175.029 175.328 0.150 0.000 1.391 85 H CA -0.640 55.605 56.048 0.329 0.000 1.130 85 H CB 1.297 31.157 29.762 0.163 0.000 1.836 85 H HN 0.555 nan 8.280 nan 0.000 0.522 86 A N 0.052 123.040 122.820 0.281 0.000 2.172 86 A HA -0.074 4.266 4.320 0.034 0.000 0.216 86 A C 1.115 178.896 177.584 0.329 0.000 1.154 86 A CA 1.078 53.218 52.037 0.172 0.000 0.701 86 A CB -1.175 17.895 19.000 0.118 0.000 0.789 86 A HN 0.751 nan 8.150 nan 0.000 0.465 87 H N -1.031 118.273 119.070 0.392 0.000 2.539 87 H HA 0.147 4.724 4.556 0.035 0.000 0.269 87 H C 0.292 175.725 175.328 0.174 0.000 0.980 87 H CA -0.675 55.537 56.048 0.273 0.000 1.152 87 H CB 0.229 30.122 29.762 0.219 0.000 1.407 87 H HN 0.341 nan 8.280 nan 0.000 0.564 88 R N 1.363 121.914 120.500 0.085 0.000 2.638 88 R HA -0.067 4.294 4.340 0.034 0.000 0.268 88 R C 1.463 177.767 176.300 0.006 0.000 1.006 88 R CA 0.429 56.495 56.100 -0.058 0.000 1.088 88 R CB 0.588 30.758 30.300 -0.216 0.000 0.950 88 R HN 0.333 nan 8.270 nan 0.000 0.419 89 S N 0.923 116.628 115.700 0.008 0.000 2.442 89 S HA -0.159 4.331 4.470 0.034 0.000 0.236 89 S C 0.962 175.553 174.600 -0.016 0.000 1.007 89 S CA 1.418 59.619 58.200 0.002 0.000 0.965 89 S CB -0.101 63.102 63.200 0.005 0.000 0.773 89 S HN 0.783 nan 8.310 nan 0.000 0.504 90 D N 0.934 121.320 120.400 -0.023 0.000 2.358 90 D HA 0.458 5.119 4.640 0.034 0.000 0.224 90 D C 1.454 177.723 176.300 -0.052 0.000 1.123 90 D CA 0.404 54.386 54.000 -0.030 0.000 0.833 90 D CB -0.125 40.669 40.800 -0.010 0.000 0.946 90 D HN 0.414 nan 8.370 nan 0.000 0.505 91 A N 0.595 123.381 122.820 -0.057 0.000 1.940 91 A HA -0.133 4.208 4.320 0.034 0.000 0.219 91 A C 2.000 179.526 177.584 -0.098 0.000 1.176 91 A CA 1.191 53.179 52.037 -0.081 0.000 0.631 91 A CB -0.691 18.285 19.000 -0.040 0.000 0.814 91 A HN 0.336 nan 8.150 nan 0.000 0.446 92 L N -0.295 120.872 121.223 -0.094 0.000 2.017 92 L HA -0.183 4.177 4.340 0.034 0.000 0.208 92 L C 2.671 179.480 176.870 -0.101 0.000 1.073 92 L CA 2.778 57.546 54.840 -0.120 0.000 0.745 92 L CB -1.060 40.871 42.059 -0.212 0.000 0.894 92 L HN 0.442 nan 8.230 nan 0.000 0.432 93 Q N -0.647 119.101 119.800 -0.088 0.000 2.181 93 Q HA -0.133 4.227 4.340 0.034 0.000 0.205 93 Q C 2.109 178.058 176.000 -0.085 0.000 0.980 93 Q CA 1.845 57.609 55.803 -0.064 0.000 0.862 93 Q CB -0.595 28.120 28.738 -0.040 0.000 0.905 93 Q HN 0.763 nan 8.270 nan 0.000 0.429 94 L N -1.031 120.119 121.223 -0.121 0.000 2.592 94 L HA 0.329 4.689 4.340 0.034 0.000 0.227 94 L C 1.709 178.431 176.870 -0.246 0.000 1.127 94 L CA 0.503 55.226 54.840 -0.195 0.000 0.884 94 L CB -0.154 41.790 42.059 -0.192 0.000 1.065 94 L HN 0.586 nan 8.230 nan 0.000 0.457 95 G N 1.274 109.976 108.800 -0.163 0.000 2.198 95 G HA2 -0.289 3.691 3.960 0.034 0.000 0.260 95 G HA3 -0.289 3.691 3.960 0.034 0.000 0.260 95 G C 0.112 174.924 174.900 -0.148 0.000 1.025 95 G CA -0.029 45.008 45.100 -0.105 0.000 0.769 95 G HN 0.282 nan 8.290 nan 0.000 0.507 96 L N 0.506 121.546 121.223 -0.305 0.000 2.255 96 L HA 0.681 5.042 4.340 0.034 0.000 0.289 96 L C 1.059 177.765 176.870 -0.273 0.000 1.046 96 L CA 0.019 54.532 54.840 -0.545 0.000 0.816 96 L CB 1.036 42.743 42.059 -0.585 0.000 1.197 96 L HN 0.267 nan 8.230 nan 0.000 0.427 97 G N 2.237 110.766 108.800 -0.453 0.000 3.021 97 G HA2 0.380 4.360 3.960 0.034 0.000 0.290 97 G HA3 0.380 4.360 3.960 0.034 0.000 0.290 97 G C -0.786 173.926 174.900 -0.313 0.000 1.291 97 G CA -0.732 44.224 45.100 -0.239 0.000 0.834 97 G HN 0.451 nan 8.290 nan 0.000 0.564 98 K N 1.539 121.886 120.400 -0.088 0.000 2.449 98 K HA 0.298 4.638 4.320 0.034 0.000 0.237 98 K C -0.456 176.123 176.600 -0.034 0.000 1.265 98 K CA 0.077 56.342 56.287 -0.036 0.000 1.193 98 K CB -0.459 32.069 32.500 0.047 0.000 1.515 98 K HN 0.689 nan 8.250 nan 0.000 0.259 99 H N -1.863 117.189 119.070 -0.030 0.000 2.902 99 H HA 0.226 4.803 4.556 0.034 0.000 0.297 99 H C -0.737 174.469 175.328 -0.204 0.000 1.406 99 H CA -1.356 54.515 56.048 -0.296 0.000 1.134 99 H CB 0.291 29.629 29.762 -0.708 0.000 1.833 99 H HN 0.080 nan 8.280 nan 0.000 0.527 100 N N 0.075 118.672 118.700 -0.171 0.000 2.541 100 N HA 0.109 4.869 4.740 0.034 0.000 0.297 100 N C -1.298 174.309 175.510 0.162 0.000 1.503 100 N CA -0.394 52.599 53.050 -0.094 0.000 0.919 100 N CB -0.291 38.125 38.487 -0.119 0.000 1.305 100 N HN 0.379 nan 8.380 nan 0.000 0.501 101 Y N 0.315 120.994 120.300 0.631 0.000 2.310 101 Y HA 0.308 4.879 4.550 0.034 0.000 0.326 101 Y C 1.133 177.324 175.900 0.484 0.000 1.151 101 Y CA -1.962 56.366 58.100 0.380 0.000 1.195 101 Y CB 0.603 39.101 38.460 0.064 0.000 1.210 101 Y HN 0.092 nan 8.280 nan 0.000 0.483 102 c N 5.778 124.658 118.600 0.467 0.000 2.523 102 c HA 0.176 4.767 4.570 0.034 0.000 0.406 102 c C 0.810 175.051 174.090 0.252 0.000 1.449 102 c CA -0.358 56.140 56.329 0.281 0.000 1.588 102 c CB -1.416 41.157 42.510 0.105 0.000 2.514 102 c HN 0.652 nan 8.230 nan 0.000 0.606 103 R N 2.365 122.857 120.500 -0.014 0.000 2.947 103 R HA 0.456 4.816 4.340 0.034 0.000 0.253 103 R C -0.633 175.286 176.300 -0.634 0.000 1.208 103 R CA -0.810 55.120 56.100 -0.283 0.000 1.012 103 R CB 0.919 30.910 30.300 -0.513 0.000 1.267 103 R HN 0.594 nan 8.270 nan 0.000 0.473 104 N N 1.046 119.433 118.700 -0.522 0.000 2.673 104 N HA 0.183 4.943 4.740 0.034 0.000 0.265 104 N C -2.201 173.180 175.510 -0.215 0.000 1.709 104 N CA -1.246 51.578 53.050 -0.375 0.000 0.792 104 N CB 0.738 39.132 38.487 -0.156 0.000 1.286 104 N HN 0.177 nan 8.380 nan 0.000 0.506 105 P HA 0.060 nan 4.420 nan 0.000 0.236 105 P C -0.065 177.082 177.300 -0.254 0.000 1.177 105 P CA 0.844 63.720 63.100 -0.373 0.000 0.773 105 P CB 0.325 31.626 31.700 -0.665 0.000 0.878 106 D N -2.041 118.234 120.400 -0.207 0.000 2.402 106 D HA 0.034 4.694 4.640 0.034 0.000 0.216 106 D C 0.253 176.497 176.300 -0.093 0.000 1.128 106 D CA -0.848 53.106 54.000 -0.076 0.000 0.833 106 D CB -1.275 39.532 40.800 0.011 0.000 0.971 106 D HN -0.139 nan 8.370 nan 0.000 0.503 107 N N 0.814 119.401 118.700 -0.188 0.000 2.740 107 N HA -0.200 4.561 4.740 0.034 0.000 0.248 107 N C -0.532 174.896 175.510 -0.136 0.000 1.062 107 N CA 0.340 53.195 53.050 -0.325 0.000 0.704 107 N CB -0.795 37.407 38.487 -0.474 0.000 0.968 107 N HN 0.345 nan 8.380 nan 0.000 0.547 108 R N -0.057 120.424 120.500 -0.032 0.000 2.896 108 R HA 0.162 4.523 4.340 0.034 0.000 0.283 108 R C 1.814 178.091 176.300 -0.039 0.000 1.201 108 R CA 0.237 56.319 56.100 -0.029 0.000 1.178 108 R CB 0.201 30.496 30.300 -0.007 0.000 1.152 108 R HN 0.451 nan 8.270 nan 0.000 0.590 109 R N 0.465 120.944 120.500 -0.035 0.000 2.235 109 R HA 0.015 4.376 4.340 0.034 0.000 0.213 109 R C 0.622 176.885 176.300 -0.062 0.000 1.059 109 R CA 1.046 57.130 56.100 -0.026 0.000 0.997 109 R CB 0.195 30.492 30.300 -0.006 0.000 0.884 109 R HN 0.339 nan 8.270 nan 0.000 0.462 110 R N 0.263 120.694 120.500 -0.114 0.000 2.663 110 R HA 0.347 4.708 4.340 0.034 0.000 0.267 110 R C -2.964 173.188 176.300 -0.246 0.000 1.038 110 R CA -2.221 53.685 56.100 -0.322 0.000 0.886 110 R CB 2.164 32.361 30.300 -0.173 0.000 1.249 110 R HN -0.084 nan 8.270 nan 0.000 0.463 111 P HA 0.097 nan 4.420 nan 0.000 0.270 111 P C -1.090 176.184 177.300 -0.043 0.000 1.223 111 P CA 0.053 62.986 63.100 -0.279 0.000 0.785 111 P CB 0.342 31.790 31.700 -0.419 0.000 0.923 112 W N -0.074 121.177 121.300 -0.081 0.000 2.988 112 W HA 0.599 5.277 4.660 0.030 0.000 0.355 112 W C -1.784 174.755 176.519 0.033 0.000 1.233 112 W CA -0.928 56.383 57.345 -0.057 0.000 1.176 112 W CB 0.392 29.792 29.460 -0.101 0.000 1.477 112 W HN 0.646 nan 8.180 nan 0.000 0.582 113 c N -1.077 117.721 118.600 0.331 0.000 3.311 113 c HA 0.676 5.266 4.570 0.034 0.000 0.325 113 c C -1.012 173.136 174.090 0.096 0.000 1.352 113 c CA -1.002 55.333 56.329 0.009 0.000 1.308 113 c CB 0.949 43.378 42.510 -0.134 0.000 1.619 113 c HN 0.615 nan 8.230 nan 0.000 0.469 114 Y N 0.714 121.017 120.300 0.005 0.000 2.359 114 Y HA 0.551 5.122 4.550 0.035 0.000 0.330 114 Y C 0.633 176.495 175.900 -0.064 0.000 1.143 114 Y CA -0.022 58.091 58.100 0.022 0.000 1.318 114 Y CB 0.710 39.153 38.460 -0.029 0.000 1.234 114 Y HN 0.595 nan 8.280 nan 0.000 0.522 115 V N 3.179 123.178 119.914 0.141 0.000 2.656 115 V HA 0.225 4.366 4.120 0.034 0.000 0.307 115 V C -0.469 175.654 176.094 0.049 0.000 1.051 115 V CA -1.309 61.026 62.300 0.058 0.000 0.893 115 V CB 1.808 33.658 31.823 0.046 0.000 0.999 115 V HN 0.594 nan 8.190 nan 0.000 0.426 116 Q N 3.187 122.997 119.800 0.016 0.000 2.263 116 Q HA 0.274 4.634 4.340 0.034 0.000 0.270 116 Q C -0.872 175.133 176.000 0.009 0.000 1.104 116 Q CA 0.429 56.235 55.803 0.005 0.000 0.909 116 Q CB 0.744 29.476 28.738 -0.010 0.000 1.214 116 Q HN 0.579 nan 8.270 nan 0.000 0.400 117 V N 5.791 125.712 119.914 0.010 0.000 2.305 117 V HA 0.547 4.688 4.120 0.034 0.000 0.275 117 V C 1.053 177.149 176.094 0.002 0.000 1.020 117 V CA 0.101 62.406 62.300 0.008 0.000 0.811 117 V CB 0.224 32.055 31.823 0.013 0.000 1.031 117 V HN 1.048 nan 8.190 nan 0.000 0.439 118 G N 4.321 113.120 108.800 -0.000 0.000 2.672 118 G HA2 -0.332 3.649 3.960 0.034 0.000 0.332 118 G HA3 -0.332 3.649 3.960 0.034 0.000 0.332 118 G C 0.741 175.636 174.900 -0.007 0.000 1.213 118 G CA 0.874 45.972 45.100 -0.004 0.000 0.980 118 G HN 0.485 nan 8.290 nan 0.000 0.548 119 L N 2.369 123.587 121.223 -0.008 0.000 2.027 119 L HA 0.210 4.570 4.340 0.034 0.000 0.206 119 L C 1.862 178.722 176.870 -0.017 0.000 1.074 119 L CA 2.645 57.477 54.840 -0.013 0.000 0.745 119 L CB -0.889 41.163 42.059 -0.011 0.000 0.898 119 L HN 0.814 nan 8.230 nan 0.000 0.433 120 K N -0.197 120.196 120.400 -0.012 0.000 2.267 120 K HA 0.505 4.845 4.320 0.034 0.000 0.246 120 K C -2.717 173.878 176.600 -0.007 0.000 0.954 120 K CA -2.095 54.182 56.287 -0.016 0.000 0.824 120 K CB 1.402 33.895 32.500 -0.011 0.000 1.167 120 K HN -0.202 nan 8.250 nan 0.000 0.431 121 P HA 0.220 nan 4.420 nan 0.000 0.281 121 P C -0.897 176.460 177.300 0.095 0.000 1.252 121 P CA -0.253 62.854 63.100 0.012 0.000 0.778 121 P CB 0.735 32.374 31.700 -0.102 0.000 0.895 122 L N 2.929 124.247 121.223 0.158 0.000 2.381 122 L HA 0.410 4.770 4.340 0.034 0.000 0.268 122 L C 0.074 177.054 176.870 0.182 0.000 0.997 122 L CA -1.523 53.406 54.840 0.148 0.000 0.818 122 L CB 2.483 44.579 42.059 0.061 0.000 1.310 122 L HN 0.050 nan 8.230 nan 0.000 0.416 123 V N 3.003 122.961 119.914 0.073 0.000 2.529 123 V HA 0.120 4.261 4.120 0.034 0.000 0.292 123 V C -0.008 176.046 176.094 -0.066 0.000 1.028 123 V CA -0.088 62.124 62.300 -0.146 0.000 1.074 123 V CB 0.719 32.207 31.823 -0.558 0.000 0.958 123 V HN 0.647 nan 8.190 nan 0.000 0.481 124 Q N 3.371 123.193 119.800 0.036 0.000 2.359 124 Q HA 0.446 4.806 4.340 0.034 0.000 0.274 124 Q C -0.549 175.512 176.000 0.103 0.000 1.074 124 Q CA -0.632 55.196 55.803 0.042 0.000 0.810 124 Q CB 2.728 31.495 28.738 0.048 0.000 1.342 124 Q HN 0.749 nan 8.270 nan 0.000 0.427 125 E N 0.570 120.806 120.200 0.061 0.000 2.390 125 E HA 0.174 4.545 4.350 0.034 0.000 0.261 125 E C -0.431 176.197 176.600 0.046 0.000 1.076 125 E CA -0.064 56.381 56.400 0.075 0.000 0.905 125 E CB 0.915 30.631 29.700 0.026 0.000 0.984 125 E HN 0.453 nan 8.360 nan 0.000 0.427 126 c N 2.334 120.944 118.600 0.017 0.000 2.398 126 c HA 0.124 4.714 4.570 0.034 0.000 0.364 126 c C 1.928 175.977 174.090 -0.067 0.000 1.219 126 c CA -0.343 55.972 56.329 -0.022 0.000 2.312 126 c CB 0.532 43.013 42.510 -0.049 0.000 2.428 126 c HN 0.933 nan 8.230 nan 0.000 0.564 127 M N 2.084 121.636 119.600 -0.080 0.000 2.213 127 M HA -0.056 4.445 4.480 0.034 0.000 0.263 127 M C 0.965 177.054 176.300 -0.352 0.000 1.062 127 M CA 1.323 56.534 55.300 -0.149 0.000 1.105 127 M CB -0.058 32.489 32.600 -0.089 0.000 1.385 127 M HN 0.594 nan 8.290 nan 0.000 0.417 128 V N 2.439 122.199 119.914 -0.257 0.000 2.843 128 V HA -0.152 3.989 4.120 0.034 0.000 0.305 128 V C -0.010 175.924 176.094 -0.266 0.000 1.120 128 V CA 0.394 62.533 62.300 -0.267 0.000 1.254 128 V CB 0.099 31.803 31.823 -0.198 0.000 0.901 128 V HN 0.361 nan 8.190 nan 0.000 0.503 129 H N 3.552 122.622 119.070 0.001 0.000 2.525 129 H HA 0.317 4.877 4.556 0.005 0.000 0.340 129 H C -0.371 174.655 175.328 -0.503 0.000 1.168 129 H CA -0.747 55.240 56.048 -0.101 0.000 1.247 129 H CB 1.187 30.895 29.762 -0.090 0.000 1.568 129 H HN 0.726 nan 8.280 nan 0.000 0.536 130 D N 0.520 120.579 120.400 -0.568 0.000 2.450 130 D HA -0.047 4.614 4.640 0.034 0.000 0.247 130 D C 0.774 176.857 176.300 -0.362 0.000 1.162 130 D CA -0.148 53.346 54.000 -0.843 0.000 0.879 130 D CB 0.685 41.236 40.800 -0.416 0.000 1.163 130 D HN 0.386 nan 8.370 nan 0.000 0.472 131 c N 3.624 122.044 118.600 -0.300 0.000 2.409 131 c HA 0.023 4.613 4.570 0.034 0.000 0.284 131 c C 1.534 175.568 174.090 -0.092 0.000 1.354 131 c CA 0.402 56.655 56.329 -0.126 0.000 1.787 131 c CB -1.592 40.881 42.510 -0.063 0.000 1.900 131 c HN 0.653 nan 8.230 nan 0.000 0.520 132 A N 0.000 122.759 122.820 -0.102 0.000 2.254 132 A HA 0.000 4.340 4.320 0.034 0.000 0.244 132 A CA 0.000 52.001 52.037 -0.059 0.000 0.836 132 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486