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 3a4s_1_A DATA FIRST_RESID 3 DATA SEQUENCE GIALSRLAQE RKAWRKDHPF GFVAVPTKXP DGTMNLMNWE CAIPGKKGTP DATA SEQUENCE WEGGLFKLRM LFKDDYPSSP PKCKFEPPLF HPNVYPSGTV CLSILEEDKD DATA SEQUENCE WRPAITIKQI LLGIQELLNE PNIQDPAQAE AYTIYCQNRV EYEKRVRAQA DATA SEQUENCE KKFAPS 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 3 G C 0.000 174.916 174.900 0.027 0.000 0.946 3 G CA 0.000 45.115 45.100 0.026 0.000 0.502 4 I N 1.980 122.566 120.570 0.028 0.000 2.193 4 I HA 0.022 4.191 4.170 -0.001 0.000 0.240 4 I C 3.223 179.363 176.117 0.038 0.000 1.084 4 I CA 1.487 62.799 61.300 0.021 0.000 1.365 4 I CB -0.331 37.676 38.000 0.012 0.000 1.064 4 I HN 0.213 nan 8.210 nan 0.000 0.410 5 A N 1.270 124.137 122.820 0.079 0.000 1.883 5 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 5 A C 2.329 179.985 177.584 0.120 0.000 1.186 5 A CA 1.568 53.712 52.037 0.177 0.000 0.624 5 A CB -0.995 18.140 19.000 0.226 0.000 0.822 5 A HN 0.381 nan 8.150 nan 0.000 0.444 6 L N -0.899 120.364 121.223 0.067 0.000 2.046 6 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 6 L C 2.904 179.798 176.870 0.041 0.000 1.077 6 L CA 1.522 56.388 54.840 0.044 0.000 0.747 6 L CB -0.479 41.602 42.059 0.037 0.000 0.896 6 L HN 0.467 nan 8.230 nan 0.000 0.432 7 S N -0.209 115.513 115.700 0.037 0.000 2.368 7 S HA -0.227 4.243 4.470 -0.001 0.000 0.225 7 S C 2.161 176.780 174.600 0.031 0.000 1.030 7 S CA 1.567 59.784 58.200 0.029 0.000 0.999 7 S CB -0.103 63.108 63.200 0.018 0.000 0.844 7 S HN 0.310 nan 8.310 nan 0.000 0.459 8 R N 0.867 121.388 120.500 0.035 0.000 2.115 8 R HA 0.216 4.555 4.340 -0.001 0.000 0.226 8 R C 2.026 178.365 176.300 0.066 0.000 1.100 8 R CA 1.261 57.382 56.100 0.035 0.000 0.980 8 R CB -0.772 29.520 30.300 -0.013 0.000 0.875 8 R HN 0.464 nan 8.270 nan 0.000 0.445 9 L N -0.102 121.154 121.223 0.054 0.000 2.217 9 L HA 0.088 4.428 4.340 -0.001 0.000 0.211 9 L C 2.328 179.236 176.870 0.064 0.000 1.107 9 L CA 0.982 55.793 54.840 -0.048 0.000 0.783 9 L CB -0.417 41.545 42.059 -0.162 0.000 0.919 9 L HN 0.332 nan 8.230 nan 0.000 0.442 10 A N -0.375 122.487 122.820 0.071 0.000 1.930 10 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 10 A C 2.195 179.837 177.584 0.096 0.000 1.175 10 A CA 1.268 53.357 52.037 0.087 0.000 0.627 10 A CB -0.295 18.739 19.000 0.057 0.000 0.815 10 A HN 0.462 nan 8.150 nan 0.000 0.443 11 Q N -0.581 119.264 119.800 0.075 0.000 2.123 11 Q HA -0.129 4.210 4.340 -0.001 0.000 0.199 11 Q C 1.882 177.945 176.000 0.106 0.000 0.966 11 Q CA 1.152 57.001 55.803 0.076 0.000 0.845 11 Q CB -0.144 28.623 28.738 0.050 0.000 0.907 11 Q HN 0.576 nan 8.270 nan 0.000 0.439 12 E N 0.962 121.219 120.200 0.095 0.000 2.058 12 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 12 E C 1.926 178.670 176.600 0.240 0.000 0.997 12 E CA 0.991 57.451 56.400 0.099 0.000 0.801 12 E CB -0.175 29.485 29.700 -0.067 0.000 0.746 12 E HN 0.268 nan 8.360 nan 0.000 0.450 13 R N 1.166 121.865 120.500 0.332 0.000 2.092 13 R HA -0.123 4.217 4.340 -0.001 0.000 0.231 13 R C 2.374 178.867 176.300 0.322 0.000 1.119 13 R CA 1.488 57.863 56.100 0.459 0.000 0.970 13 R CB -0.031 30.475 30.300 0.343 0.000 0.864 13 R HN 0.006 nan 8.270 nan 0.000 0.440 14 K N 0.071 120.600 120.400 0.214 0.000 1.985 14 K HA -0.146 4.173 4.320 -0.001 0.000 0.210 14 K C 1.948 178.651 176.600 0.173 0.000 1.047 14 K CA 1.610 57.992 56.287 0.158 0.000 0.932 14 K CB -0.248 32.316 32.500 0.107 0.000 0.716 14 K HN 0.194 nan 8.250 nan 0.000 0.439 15 A N 1.959 124.886 122.820 0.178 0.000 1.865 15 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 15 A C 2.101 179.818 177.584 0.222 0.000 1.191 15 A CA 1.556 53.692 52.037 0.164 0.000 0.623 15 A CB -1.465 17.624 19.000 0.148 0.000 0.826 15 A HN 0.800 nan 8.150 nan 0.000 0.444 16 W N 0.838 122.211 121.300 0.122 0.000 2.302 16 W HA -0.282 4.378 4.660 -0.000 0.000 0.320 16 W C 2.255 178.898 176.519 0.207 0.000 1.241 16 W CA 2.279 59.714 57.345 0.151 0.000 1.264 16 W CB -0.422 29.137 29.460 0.166 0.000 1.154 16 W HN 0.345 nan 8.180 nan 0.000 0.483 17 R N 0.379 121.024 120.500 0.240 0.000 2.139 17 R HA -0.211 4.129 4.340 -0.001 0.000 0.243 17 R C 2.087 178.443 176.300 0.094 0.000 1.145 17 R CA 2.407 58.590 56.100 0.138 0.000 0.976 17 R CB -0.371 30.024 30.300 0.158 0.000 0.866 17 R HN 0.294 nan 8.270 nan 0.000 0.449 18 K N -0.929 119.509 120.400 0.062 0.000 2.373 18 K HA 0.103 4.423 4.320 -0.001 0.000 0.202 18 K C -0.571 176.000 176.600 -0.049 0.000 1.025 18 K CA 0.017 56.309 56.287 0.008 0.000 1.115 18 K CB 0.730 33.243 32.500 0.022 0.000 0.858 18 K HN -0.149 nan 8.250 nan 0.000 0.525 19 D N 1.751 122.106 120.400 -0.075 0.000 2.362 19 D HA 0.099 4.738 4.640 -0.001 0.000 0.232 19 D C -1.627 174.522 176.300 -0.252 0.000 1.329 19 D CA -0.292 53.622 54.000 -0.144 0.000 0.944 19 D CB 0.322 41.089 40.800 -0.055 0.000 1.471 19 D HN 0.429 nan 8.370 nan 0.000 0.533 20 H N 0.434 119.208 119.070 -0.493 0.000 3.064 20 H HA 0.604 5.160 4.556 -0.001 0.000 0.352 20 H C -3.023 172.059 175.328 -0.411 0.000 1.260 20 H CA -1.564 54.039 56.048 -0.742 0.000 1.160 20 H CB 0.493 29.144 29.762 -1.851 0.000 1.879 20 H HN 0.008 nan 8.280 nan 0.000 0.544 21 P HA 0.132 nan 4.420 nan 0.000 0.274 21 P C -0.434 177.004 177.300 0.231 0.000 1.231 21 P CA -0.423 62.637 63.100 -0.067 0.000 0.790 21 P CB 0.407 31.956 31.700 -0.253 0.000 0.951 22 F N 1.391 121.417 119.950 0.127 0.000 2.578 22 F HA 0.326 4.853 4.527 -0.001 0.000 0.376 22 F C 1.554 177.533 175.800 0.298 0.000 1.085 22 F CA 1.975 60.071 58.000 0.161 0.000 1.260 22 F CB -0.017 39.035 39.000 0.086 0.000 1.095 22 F HN 0.658 nan 8.300 nan 0.000 0.573 23 G N 4.250 112.952 108.800 -0.164 0.000 2.284 23 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.230 23 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.230 23 G C 0.187 175.122 174.900 0.058 0.000 1.021 23 G CA -0.115 44.961 45.100 -0.041 0.000 0.619 23 G HN 0.560 nan 8.290 nan 0.000 0.510 24 F N 0.812 120.864 119.950 0.171 0.000 2.450 24 F HA 0.578 5.104 4.527 -0.001 0.000 0.339 24 F C 0.799 176.799 175.800 0.333 0.000 1.146 24 F CA -0.153 58.027 58.000 0.300 0.000 1.267 24 F CB 1.551 40.825 39.000 0.457 0.000 1.178 24 F HN 0.044 nan 8.300 nan 0.000 0.585 25 V N 1.609 121.809 119.914 0.478 0.000 2.686 25 V HA 0.750 4.869 4.120 -0.001 0.000 0.306 25 V C -0.855 175.380 176.094 0.235 0.000 1.065 25 V CA -0.968 61.544 62.300 0.354 0.000 0.894 25 V CB 1.727 33.642 31.823 0.154 0.000 1.004 25 V HN 0.874 nan 8.190 nan 0.000 0.424 26 A N 4.334 127.227 122.820 0.122 0.000 2.745 26 A HA 0.777 5.097 4.320 -0.001 0.000 0.301 26 A C -1.317 176.155 177.584 -0.186 0.000 1.188 26 A CA -0.411 51.495 52.037 -0.219 0.000 0.746 26 A CB 1.420 19.762 19.000 -1.097 0.000 1.207 26 A HN 0.821 nan 8.150 nan 0.000 0.432 27 V N 3.853 123.636 119.914 -0.217 0.000 2.735 27 V HA 0.686 4.805 4.120 -0.001 0.000 0.310 27 V C -2.591 173.066 176.094 -0.729 0.000 1.061 27 V CA -2.209 59.793 62.300 -0.497 0.000 0.913 27 V CB 2.789 34.469 31.823 -0.239 0.000 1.005 27 V HN 0.667 nan 8.190 nan 0.000 0.428 28 P HA 0.288 nan 4.420 nan 0.000 0.272 28 P C -0.342 176.706 177.300 -0.420 0.000 1.240 28 P CA -0.015 62.492 63.100 -0.988 0.000 0.791 28 P CB 0.368 31.507 31.700 -0.935 0.000 0.978 29 T N -1.460 112.945 114.554 -0.248 0.000 2.814 29 T HA 0.466 4.815 4.350 -0.001 0.000 0.284 29 T C 0.327 174.957 174.700 -0.118 0.000 0.998 29 T CA -0.474 61.543 62.100 -0.138 0.000 0.935 29 T CB 0.434 69.259 68.868 -0.073 0.000 1.167 29 T HN 0.030 nan 8.240 nan 0.000 0.545 33 D N -0.620 119.771 120.400 -0.014 0.000 2.596 33 D HA 0.566 5.205 4.640 -0.001 0.000 0.262 33 D C 0.988 177.276 176.300 -0.020 0.000 1.210 33 D CA 0.687 54.676 54.000 -0.018 0.000 0.873 33 D CB 2.056 42.846 40.800 -0.016 0.000 1.408 33 D HN 0.595 nan 8.370 nan 0.000 0.441 34 G N 0.140 108.925 108.800 -0.025 0.000 2.480 34 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.246 34 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.246 34 G C 0.719 175.601 174.900 -0.030 0.000 1.073 34 G CA 1.070 46.154 45.100 -0.026 0.000 0.643 34 G HN 0.700 nan 8.290 nan 0.000 0.525 35 T N 2.845 117.383 114.554 -0.027 0.000 2.832 35 T HA 0.542 4.891 4.350 -0.001 0.000 0.296 35 T C 0.912 175.589 174.700 -0.040 0.000 0.968 35 T CA -0.409 61.675 62.100 -0.028 0.000 1.107 35 T CB 0.096 68.953 68.868 -0.019 0.000 0.916 35 T HN 0.210 nan 8.240 nan 0.000 0.517 36 M N 4.766 124.337 119.600 -0.048 0.000 2.217 36 M HA 0.230 4.709 4.480 -0.001 0.000 0.354 36 M C 0.487 176.755 176.300 -0.054 0.000 1.225 36 M CA -0.460 54.796 55.300 -0.073 0.000 1.137 36 M CB 0.229 32.773 32.600 -0.093 0.000 1.576 36 M HN 0.600 nan 8.290 nan 0.000 0.461 37 N N 3.699 122.360 118.700 -0.066 0.000 2.801 37 N HA 0.232 4.971 4.740 -0.001 0.000 0.235 37 N C 0.417 175.929 175.510 0.003 0.000 1.069 37 N CA -0.077 52.960 53.050 -0.023 0.000 0.946 37 N CB 0.006 38.484 38.487 -0.016 0.000 1.212 37 N HN 0.664 nan 8.380 nan 0.000 0.509 38 L N 1.255 122.505 121.223 0.044 0.000 2.642 38 L HA -0.027 4.312 4.340 -0.001 0.000 0.236 38 L C 1.511 178.570 176.870 0.314 0.000 1.169 38 L CA 0.651 55.596 54.840 0.175 0.000 0.851 38 L CB -0.146 41.989 42.059 0.128 0.000 0.968 38 L HN 0.517 nan 8.230 nan 0.000 0.453 39 M N -1.445 118.286 119.600 0.218 0.000 2.441 39 M HA 0.115 4.594 4.480 -0.001 0.000 0.244 39 M C 0.116 176.594 176.300 0.297 0.000 1.122 39 M CA 0.433 55.878 55.300 0.241 0.000 1.041 39 M CB -0.554 32.119 32.600 0.122 0.000 1.438 39 M HN 0.088 nan 8.290 nan 0.000 0.484 40 N N 0.094 118.973 118.700 0.299 0.000 2.576 40 N HA 0.213 4.952 4.740 -0.001 0.000 0.269 40 N C -2.187 173.467 175.510 0.240 0.000 1.058 40 N CA -0.148 53.023 53.050 0.202 0.000 0.860 40 N CB 0.891 39.418 38.487 0.066 0.000 1.249 40 N HN -0.079 nan 8.380 nan 0.000 0.525 41 W N 1.590 122.864 121.300 -0.043 0.000 2.433 41 W HA 0.421 5.081 4.660 -0.001 0.000 0.315 41 W C 0.168 176.622 176.519 -0.108 0.000 1.087 41 W CA -0.625 56.679 57.345 -0.067 0.000 1.205 41 W CB 0.942 30.374 29.460 -0.047 0.000 1.288 41 W HN 0.292 nan 8.180 nan 0.000 0.504 42 E N 2.510 122.734 120.200 0.040 0.000 2.167 42 E HA 0.436 4.785 4.350 -0.001 0.000 0.284 42 E C -0.645 175.963 176.600 0.013 0.000 1.016 42 E CA -0.298 56.103 56.400 0.001 0.000 0.817 42 E CB 0.726 30.405 29.700 -0.034 0.000 1.080 42 E HN 0.258 nan 8.360 nan 0.000 0.397 43 C N 2.192 121.496 119.300 0.007 0.000 2.913 43 C HA 0.936 5.395 4.460 -0.001 0.000 0.322 43 C C -0.308 174.699 174.990 0.029 0.000 1.292 43 C CA -0.700 58.327 59.018 0.016 0.000 1.649 43 C CB 1.324 29.054 27.740 -0.016 0.000 2.139 43 C HN 0.797 nan 8.230 nan 0.000 0.475 44 A N 1.039 123.898 122.820 0.065 0.000 2.459 44 A HA 0.836 5.156 4.320 -0.001 0.000 0.296 44 A C -1.314 176.283 177.584 0.021 0.000 1.039 44 A CA -0.252 51.816 52.037 0.053 0.000 0.698 44 A CB 0.637 19.654 19.000 0.028 0.000 1.261 44 A HN 0.778 nan 8.150 nan 0.000 0.405 45 I N 3.406 123.989 120.570 0.021 0.000 2.382 45 I HA 0.348 4.518 4.170 -0.001 0.000 0.286 45 I C -2.520 173.547 176.117 -0.083 0.000 1.002 45 I CA -2.252 58.958 61.300 -0.151 0.000 1.135 45 I CB 2.383 40.435 38.000 0.088 0.000 1.288 45 I HN 0.349 nan 8.210 nan 0.000 0.448 46 P HA 0.121 nan 4.420 nan 0.000 0.275 46 P C 0.206 177.582 177.300 0.127 0.000 1.228 46 P CA -0.169 62.873 63.100 -0.097 0.000 0.786 46 P CB 0.673 32.289 31.700 -0.140 0.000 0.927 47 G N 1.801 110.814 108.800 0.355 0.000 2.441 47 G HA2 0.218 4.177 3.960 -0.001 0.000 0.243 47 G HA3 0.218 4.177 3.960 -0.001 0.000 0.243 47 G C -0.221 174.850 174.900 0.285 0.000 1.281 47 G CA -0.209 45.181 45.100 0.483 0.000 0.854 47 G HN 0.391 nan 8.290 nan 0.000 0.560 48 K N 1.391 121.937 120.400 0.245 0.000 2.436 48 K HA 0.111 4.430 4.320 -0.001 0.000 0.275 48 K C 0.565 177.289 176.600 0.205 0.000 0.999 48 K CA -0.149 56.261 56.287 0.205 0.000 0.980 48 K CB 0.513 33.113 32.500 0.167 0.000 0.919 48 K HN 0.179 nan 8.250 nan 0.000 0.484 49 K N 2.405 122.906 120.400 0.168 0.000 2.448 49 K HA 0.124 4.444 4.320 -0.001 0.000 0.278 49 K C 0.515 177.195 176.600 0.133 0.000 1.009 49 K CA 1.085 57.456 56.287 0.140 0.000 0.995 49 K CB 0.447 33.013 32.500 0.110 0.000 0.917 49 K HN 0.914 nan 8.250 nan 0.000 0.481 50 G N 1.784 110.658 108.800 0.123 0.000 2.212 50 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.255 50 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.255 50 G C 0.102 175.087 174.900 0.141 0.000 1.062 50 G CA 0.713 45.881 45.100 0.113 0.000 0.815 50 G HN 0.810 nan 8.290 nan 0.000 0.497 51 T N -4.370 110.292 114.554 0.180 0.000 2.864 51 T HA 0.731 5.080 4.350 -0.001 0.000 0.299 51 T C -2.060 172.765 174.700 0.208 0.000 1.166 51 T CA -1.082 61.160 62.100 0.237 0.000 1.007 51 T CB 2.650 71.734 68.868 0.359 0.000 1.219 51 T HN -0.158 nan 8.240 nan 0.000 0.506 52 P HA 0.096 nan 4.420 nan 0.000 0.231 52 P C 0.093 177.343 177.300 -0.084 0.000 1.158 52 P CA 0.612 63.693 63.100 -0.031 0.000 0.763 52 P CB -0.141 31.459 31.700 -0.167 0.000 0.805 53 W N 0.543 121.933 121.300 0.151 0.000 2.996 53 W HA 0.105 4.764 4.660 -0.001 0.000 0.270 53 W C 0.808 177.504 176.519 0.296 0.000 1.280 53 W CA -0.258 57.238 57.345 0.251 0.000 1.549 53 W CB -0.474 29.081 29.460 0.158 0.000 1.079 53 W HN -0.034 nan 8.180 nan 0.000 0.629 54 E N 0.398 120.821 120.200 0.372 0.000 2.442 54 E HA 0.303 4.652 4.350 -0.001 0.000 0.262 54 E C 1.322 178.032 176.600 0.184 0.000 1.004 54 E CA 0.861 57.416 56.400 0.259 0.000 0.928 54 E CB 0.550 30.360 29.700 0.184 0.000 0.937 54 E HN 0.180 nan 8.360 nan 0.000 0.446 55 G N 2.194 111.077 108.800 0.138 0.000 2.234 55 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.235 55 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.235 55 G C 0.415 175.314 174.900 -0.001 0.000 0.997 55 G CA -0.222 44.919 45.100 0.068 0.000 0.623 55 G HN 1.008 nan 8.290 nan 0.000 0.514 56 G N -0.360 108.420 108.800 -0.032 0.000 2.367 56 G HA2 0.668 4.628 3.960 -0.001 0.000 0.314 56 G HA3 0.668 4.628 3.960 -0.001 0.000 0.314 56 G C -0.747 173.748 174.900 -0.674 0.000 1.130 56 G CA -0.494 44.371 45.100 -0.391 0.000 0.864 56 G HN 0.884 nan 8.290 nan 0.000 0.486 57 L N 2.643 123.505 121.223 -0.602 0.000 2.313 57 L HA 0.551 4.890 4.340 -0.001 0.000 0.273 57 L C -1.129 175.477 176.870 -0.441 0.000 1.028 57 L CA -0.897 53.699 54.840 -0.406 0.000 0.871 57 L CB 0.151 42.113 42.059 -0.161 0.000 1.242 57 L HN 0.360 nan 8.230 nan 0.000 0.434 58 F N 3.735 123.690 119.950 0.009 0.000 2.404 58 F HA 0.444 4.971 4.527 -0.001 0.000 0.358 58 F C 0.615 176.445 175.800 0.049 0.000 1.120 58 F CA -0.611 57.351 58.000 -0.062 0.000 1.144 58 F CB 0.467 39.418 39.000 -0.082 0.000 1.133 58 F HN 0.241 nan 8.300 nan 0.000 0.495 59 K N 5.360 125.825 120.400 0.108 0.000 2.156 59 K HA 0.710 5.030 4.320 -0.001 0.000 0.271 59 K C -0.568 176.107 176.600 0.126 0.000 0.995 59 K CA -0.719 55.622 56.287 0.090 0.000 0.890 59 K CB 1.727 34.234 32.500 0.011 0.000 1.073 59 K HN 0.683 nan 8.250 nan 0.000 0.454 60 L N -0.707 120.514 121.223 -0.003 0.000 2.327 60 L HA 0.671 5.011 4.340 -0.001 0.000 0.258 60 L C -0.890 175.894 176.870 -0.143 0.000 1.024 60 L CA -1.260 53.478 54.840 -0.171 0.000 0.825 60 L CB 2.004 43.702 42.059 -0.602 0.000 1.386 60 L HN 0.490 nan 8.230 nan 0.000 0.417 61 R N 1.839 122.239 120.500 -0.166 0.000 2.393 61 R HA 0.626 4.966 4.340 -0.001 0.000 0.310 61 R C -1.280 174.902 176.300 -0.196 0.000 0.968 61 R CA -0.629 55.396 56.100 -0.125 0.000 0.867 61 R CB 1.681 31.928 30.300 -0.089 0.000 1.124 61 R HN 0.907 nan 8.270 nan 0.000 0.450 62 M N 5.994 125.488 119.600 -0.176 0.000 2.047 62 M HA 0.332 4.812 4.480 -0.001 0.000 0.342 62 M C -1.596 174.454 176.300 -0.416 0.000 1.058 62 M CA -0.468 54.612 55.300 -0.367 0.000 0.991 62 M CB 0.910 33.276 32.600 -0.390 0.000 1.474 62 M HN 0.502 nan 8.290 nan 0.000 0.419 63 L N 5.961 126.888 121.223 -0.492 0.000 2.277 63 L HA 0.498 4.837 4.340 -0.001 0.000 0.284 63 L C -1.210 175.354 176.870 -0.510 0.000 1.028 63 L CA -0.339 54.290 54.840 -0.352 0.000 0.835 63 L CB 0.669 42.598 42.059 -0.216 0.000 1.215 63 L HN 0.595 nan 8.230 nan 0.000 0.425 64 F N 2.985 122.791 119.950 -0.241 0.000 2.379 64 F HA 0.447 4.973 4.527 -0.002 0.000 0.332 64 F C 0.656 176.357 175.800 -0.164 0.000 1.096 64 F CA -0.612 57.199 58.000 -0.315 0.000 1.105 64 F CB 0.924 39.614 39.000 -0.516 0.000 1.189 64 F HN 0.293 nan 8.300 nan 0.000 0.515 65 K N 0.933 121.376 120.400 0.073 0.000 2.267 65 K HA 0.200 4.520 4.320 -0.001 0.000 0.236 65 K C 0.432 177.103 176.600 0.118 0.000 1.030 65 K CA -0.504 55.820 56.287 0.062 0.000 0.930 65 K CB 0.639 33.150 32.500 0.018 0.000 1.182 65 K HN 0.566 nan 8.250 nan 0.000 0.474 66 D N -0.611 119.838 120.400 0.082 0.000 2.348 66 D HA -0.151 4.489 4.640 -0.001 0.000 0.216 66 D C 0.865 177.222 176.300 0.095 0.000 0.970 66 D CA 0.635 54.687 54.000 0.087 0.000 0.889 66 D CB -0.010 40.822 40.800 0.052 0.000 0.912 66 D HN 0.405 nan 8.370 nan 0.000 0.524 67 D N -0.293 120.160 120.400 0.089 0.000 2.178 67 D HA -0.159 4.481 4.640 -0.001 0.000 0.202 67 D C 0.124 176.496 176.300 0.121 0.000 0.974 67 D CA 0.107 54.152 54.000 0.075 0.000 0.841 67 D CB -0.437 40.386 40.800 0.039 0.000 0.953 67 D HN 0.216 nan 8.370 nan 0.000 0.478 68 Y N 0.922 121.242 120.300 0.033 0.000 2.903 68 Y HA -0.000 4.549 4.550 -0.002 0.000 0.338 68 Y C -1.692 174.254 175.900 0.077 0.000 1.265 68 Y CA -0.887 57.259 58.100 0.076 0.000 1.532 68 Y CB 0.868 39.390 38.460 0.103 0.000 1.293 68 Y HN -0.034 nan 8.280 nan 0.000 0.609 69 P HA 0.048 nan 4.420 nan 0.000 0.255 69 P C 1.251 178.614 177.300 0.105 0.000 1.248 69 P CA 0.802 63.541 63.100 -0.602 0.000 0.807 69 P CB 0.468 31.791 31.700 -0.629 0.000 1.150 70 S N -0.189 115.567 115.700 0.094 0.000 2.374 70 S HA -0.085 4.385 4.470 -0.001 0.000 0.227 70 S C 1.149 175.936 174.600 0.311 0.000 1.037 70 S CA 1.384 59.699 58.200 0.191 0.000 1.024 70 S CB -0.548 62.707 63.200 0.090 0.000 0.861 70 S HN 0.394 nan 8.310 nan 0.000 0.456 71 S N 1.236 117.002 115.700 0.111 0.000 2.593 71 S HA 0.589 5.059 4.470 -0.001 0.000 0.297 71 S C -2.990 171.232 174.600 -0.630 0.000 1.112 71 S CA -1.758 56.316 58.200 -0.210 0.000 1.043 71 S CB 1.874 64.996 63.200 -0.130 0.000 1.054 71 S HN 0.034 nan 8.310 nan 0.000 0.516 72 P HA 0.381 nan 4.420 nan 0.000 0.276 72 P C -2.653 174.225 177.300 -0.703 0.000 1.252 72 P CA -1.612 60.461 63.100 -1.712 0.000 0.802 72 P CB -0.444 30.398 31.700 -1.429 0.000 1.035 73 P HA 0.235 nan 4.420 nan 0.000 0.274 73 P C -0.607 176.364 177.300 -0.547 0.000 1.246 73 P CA -0.195 62.454 63.100 -0.752 0.000 0.795 73 P CB 0.767 31.651 31.700 -1.359 0.000 1.006 74 K N 0.859 120.973 120.400 -0.476 0.000 2.213 74 K HA 0.422 4.741 4.320 -0.001 0.000 0.270 74 K C -1.338 175.057 176.600 -0.341 0.000 1.002 74 K CA -0.463 55.624 56.287 -0.332 0.000 0.868 74 K CB 0.381 32.736 32.500 -0.243 0.000 1.093 74 K HN 0.442 nan 8.250 nan 0.000 0.454 75 C N 4.371 123.495 119.300 -0.294 0.000 2.319 75 C HA 0.483 4.942 4.460 -0.001 0.000 0.323 75 C C -0.692 174.125 174.990 -0.288 0.000 1.277 75 C CA -0.938 57.883 59.018 -0.328 0.000 1.517 75 C CB 0.344 27.866 27.740 -0.364 0.000 2.206 75 C HN 0.773 nan 8.230 nan 0.000 0.486 76 K N 2.091 122.321 120.400 -0.282 0.000 2.345 76 K HA 0.536 4.855 4.320 -0.001 0.000 0.255 76 K C -1.189 175.273 176.600 -0.229 0.000 0.934 76 K CA -0.388 55.788 56.287 -0.186 0.000 0.801 76 K CB 1.616 34.061 32.500 -0.092 0.000 1.137 76 K HN 0.457 nan 8.250 nan 0.000 0.424 77 F N 2.283 122.205 119.950 -0.048 0.000 2.467 77 F HA 0.117 4.644 4.527 -0.001 0.000 0.362 77 F C 0.532 176.308 175.800 -0.040 0.000 1.090 77 F CA 0.114 58.082 58.000 -0.053 0.000 1.202 77 F CB 0.788 39.758 39.000 -0.051 0.000 1.113 77 F HN 0.318 nan 8.300 nan 0.000 0.541 78 E N 5.309 125.588 120.200 0.131 0.000 2.220 78 E HA 0.310 4.660 4.350 -0.001 0.000 0.256 78 E C -2.412 174.204 176.600 0.026 0.000 0.881 78 E CA -2.034 54.408 56.400 0.070 0.000 0.766 78 E CB 1.433 31.153 29.700 0.033 0.000 1.187 78 E HN 0.296 nan 8.360 nan 0.000 0.419 79 P HA 0.187 nan 4.420 nan 0.000 0.274 79 P C -2.575 174.799 177.300 0.123 0.000 1.256 79 P CA -1.449 61.715 63.100 0.107 0.000 0.795 79 P CB -0.212 31.614 31.700 0.210 0.000 1.038 80 P HA 0.091 nan 4.420 nan 0.000 0.269 80 P C -0.592 176.810 177.300 0.169 0.000 1.217 80 P CA 0.535 63.746 63.100 0.184 0.000 0.783 80 P CB 0.332 32.134 31.700 0.169 0.000 0.898 81 L N 1.595 122.886 121.223 0.114 0.000 2.334 81 L HA 0.445 4.784 4.340 -0.001 0.000 0.273 81 L C 0.219 177.214 176.870 0.207 0.000 1.013 81 L CA -1.021 53.871 54.840 0.087 0.000 0.816 81 L CB 1.086 42.966 42.059 -0.297 0.000 1.278 81 L HN 0.303 nan 8.230 nan 0.000 0.431 82 F N 3.893 123.923 119.950 0.133 0.000 2.490 82 F HA 0.234 4.761 4.527 -0.001 0.000 0.357 82 F C -0.132 175.803 175.800 0.223 0.000 1.166 82 F CA 0.443 58.518 58.000 0.126 0.000 1.116 82 F CB -0.258 38.766 39.000 0.039 0.000 1.171 82 F HN 0.361 nan 8.300 nan 0.000 0.576 83 H N 7.088 125.995 119.070 -0.271 0.000 3.140 83 H HA 0.190 4.745 4.556 -0.001 0.000 0.336 83 H C -2.575 172.638 175.328 -0.190 0.000 1.142 83 H CA -1.327 54.626 56.048 -0.157 0.000 1.308 83 H CB 2.407 32.151 29.762 -0.029 0.000 1.970 83 H HN 0.204 nan 8.280 nan 0.000 0.521 84 P HA -0.036 nan 4.420 nan 0.000 0.219 84 P C -0.004 177.264 177.300 -0.052 0.000 1.146 84 P CA 1.352 64.345 63.100 -0.178 0.000 0.808 84 P CB 0.247 31.778 31.700 -0.282 0.000 0.779 85 N N -1.297 117.513 118.700 0.184 0.000 2.321 85 N HA 0.181 4.921 4.740 -0.001 0.000 0.242 85 N C -1.051 174.440 175.510 -0.032 0.000 1.141 85 N CA -0.163 52.905 53.050 0.031 0.000 0.864 85 N CB 0.581 39.099 38.487 0.051 0.000 1.100 85 N HN -0.112 nan 8.380 nan 0.000 0.510 86 V N 1.643 121.555 119.914 -0.003 0.000 2.482 86 V HA 0.244 4.363 4.120 -0.001 0.000 0.295 86 V C -0.456 175.646 176.094 0.013 0.000 1.026 86 V CA -0.990 61.321 62.300 0.019 0.000 0.856 86 V CB 0.290 32.181 31.823 0.114 0.000 1.001 86 V HN 0.159 nan 8.190 nan 0.000 0.424 87 Y N 5.771 126.097 120.300 0.043 0.000 2.757 87 Y HA 0.038 4.588 4.550 -0.001 0.000 0.344 87 Y C -1.034 174.898 175.900 0.054 0.000 1.263 87 Y CA -0.648 57.471 58.100 0.032 0.000 1.493 87 Y CB 0.125 38.593 38.460 0.013 0.000 1.342 87 Y HN 0.470 nan 8.280 nan 0.000 0.627 88 P HA -0.188 nan 4.420 nan 0.000 0.222 88 P C 1.185 178.574 177.300 0.147 0.000 1.142 88 P CA 2.112 65.313 63.100 0.168 0.000 0.788 88 P CB 0.061 31.845 31.700 0.140 0.000 0.767 89 S N -2.377 113.412 115.700 0.148 0.000 2.527 89 S HA 0.199 4.668 4.470 -0.001 0.000 0.222 89 S C 1.748 176.412 174.600 0.107 0.000 0.985 89 S CA 0.798 59.051 58.200 0.089 0.000 0.921 89 S CB -0.927 62.284 63.200 0.018 0.000 0.772 89 S HN 0.277 nan 8.310 nan 0.000 0.529 90 G N 0.282 109.180 108.800 0.162 0.000 2.213 90 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.226 90 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.226 90 G C 0.192 175.186 174.900 0.156 0.000 0.992 90 G CA -0.046 45.163 45.100 0.182 0.000 0.632 90 G HN 0.599 nan 8.290 nan 0.000 0.511 91 T N 1.834 116.476 114.554 0.147 0.000 2.871 91 T HA 0.382 4.731 4.350 -0.001 0.000 0.296 91 T C 0.737 175.515 174.700 0.130 0.000 0.998 91 T CA 0.345 62.517 62.100 0.120 0.000 1.162 91 T CB 1.784 70.760 68.868 0.181 0.000 0.947 91 T HN 0.506 nan 8.240 nan 0.000 0.536 92 V N 3.922 123.835 119.914 -0.001 0.000 2.461 92 V HA 0.125 4.245 4.120 -0.001 0.000 0.275 92 V C 0.522 176.596 176.094 -0.033 0.000 1.047 92 V CA -0.711 61.570 62.300 -0.031 0.000 0.955 92 V CB 0.832 32.566 31.823 -0.148 0.000 0.988 92 V HN 1.024 nan 8.190 nan 0.000 0.471 93 C N 7.215 126.480 119.300 -0.058 0.000 2.168 93 C HA 0.612 5.072 4.460 -0.001 0.000 0.333 93 C C -0.078 174.878 174.990 -0.056 0.000 1.106 93 C CA -0.455 58.521 59.018 -0.070 0.000 1.574 93 C CB -0.765 26.877 27.740 -0.164 0.000 2.055 93 C HN 0.655 nan 8.230 nan 0.000 0.473 94 L N 2.847 124.047 121.223 -0.037 0.000 2.410 94 L HA 0.403 4.743 4.340 -0.001 0.000 0.270 94 L C 1.238 178.112 176.870 0.007 0.000 0.983 94 L CA 0.403 55.231 54.840 -0.020 0.000 0.822 94 L CB 1.795 43.840 42.059 -0.024 0.000 1.285 94 L HN 0.562 nan 8.230 nan 0.000 0.409 95 S N 3.568 119.278 115.700 0.016 0.000 2.387 95 S HA -0.173 4.296 4.470 -0.001 0.000 0.230 95 S C 1.718 176.363 174.600 0.076 0.000 1.035 95 S CA 2.187 60.408 58.200 0.035 0.000 1.014 95 S CB -0.422 62.795 63.200 0.028 0.000 0.836 95 S HN 0.614 nan 8.310 nan 0.000 0.466 96 I N -1.736 118.887 120.570 0.088 0.000 3.001 96 I HA 0.086 4.255 4.170 -0.001 0.000 0.268 96 I C 0.842 177.125 176.117 0.277 0.000 1.267 96 I CA 0.693 62.093 61.300 0.166 0.000 1.472 96 I CB -0.244 37.836 38.000 0.133 0.000 1.089 96 I HN 0.148 nan 8.210 nan 0.000 0.468 97 L N 1.558 122.858 121.223 0.127 0.000 2.728 97 L HA 0.356 4.695 4.340 -0.001 0.000 0.235 97 L C -0.063 176.783 176.870 -0.041 0.000 1.197 97 L CA 0.405 55.255 54.840 0.017 0.000 0.992 97 L CB -0.773 41.245 42.059 -0.068 0.000 1.263 97 L HN 0.268 nan 8.230 nan 0.000 0.484 98 E N -0.517 119.721 120.200 0.062 0.000 2.185 98 E HA 0.168 4.518 4.350 -0.001 0.000 0.261 98 E C 0.316 176.982 176.600 0.110 0.000 0.879 98 E CA -0.323 56.097 56.400 0.032 0.000 0.756 98 E CB 1.620 31.342 29.700 0.037 0.000 1.152 98 E HN 0.121 nan 8.360 nan 0.000 0.416 99 E N 1.967 122.185 120.200 0.030 0.000 2.055 99 E HA -0.227 4.122 4.350 -0.001 0.000 0.209 99 E C 0.228 176.916 176.600 0.146 0.000 1.036 99 E CA 1.438 57.910 56.400 0.120 0.000 0.849 99 E CB 0.097 29.814 29.700 0.029 0.000 0.767 99 E HN 0.454 nan 8.360 nan 0.000 0.461 100 D N 0.180 120.627 120.400 0.078 0.000 2.494 100 D HA 0.076 4.715 4.640 -0.001 0.000 0.249 100 D C 0.562 176.898 176.300 0.059 0.000 1.223 100 D CA 0.567 54.604 54.000 0.061 0.000 0.865 100 D CB 0.288 41.110 40.800 0.036 0.000 0.974 100 D HN 0.086 nan 8.370 nan 0.000 0.491 101 K N -0.767 119.684 120.400 0.085 0.000 2.359 101 K HA 0.094 4.414 4.320 -0.001 0.000 0.315 101 K C -0.267 176.381 176.600 0.080 0.000 1.027 101 K CA -0.456 55.872 56.287 0.068 0.000 0.806 101 K CB 0.613 33.148 32.500 0.057 0.000 3.499 101 K HN -0.344 nan 8.250 nan 0.000 1.216 102 D N 0.694 121.149 120.400 0.092 0.000 2.339 102 D HA -0.008 4.631 4.640 -0.001 0.000 0.217 102 D C -0.494 175.869 176.300 0.104 0.000 1.050 102 D CA -0.098 53.946 54.000 0.072 0.000 0.856 102 D CB 0.064 40.895 40.800 0.053 0.000 0.922 102 D HN 0.259 nan 8.370 nan 0.000 0.518 103 W N 2.305 123.601 121.300 -0.007 0.000 2.193 103 W HA 0.171 4.830 4.660 -0.001 0.000 0.338 103 W C -0.475 176.040 176.519 -0.007 0.000 1.310 103 W CA 0.158 57.501 57.345 -0.004 0.000 1.243 103 W CB 0.569 30.029 29.460 0.001 0.000 1.165 103 W HN -0.269 nan 8.180 nan 0.000 0.566 104 R N 5.643 125.404 120.500 -1.233 0.000 2.621 104 R HA 0.247 4.586 4.340 -0.001 0.000 0.284 104 R C -1.688 173.679 176.300 -1.555 0.000 0.998 104 R CA -2.345 53.097 56.100 -1.098 0.000 0.895 104 R CB 1.395 31.373 30.300 -0.536 0.000 1.195 104 R HN 0.222 nan 8.270 nan 0.000 0.450 105 P HA -0.188 nan 4.420 nan 0.000 0.217 105 P C 0.927 177.966 177.300 -0.435 0.000 1.151 105 P CA 1.789 64.596 63.100 -0.488 0.000 0.849 105 P CB 0.323 31.884 31.700 -0.232 0.000 0.787 106 A N -0.688 121.898 122.820 -0.390 0.000 1.969 106 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 106 A C 1.194 178.648 177.584 -0.217 0.000 1.169 106 A CA 0.398 52.289 52.037 -0.244 0.000 0.635 106 A CB -1.386 17.500 19.000 -0.190 0.000 0.810 106 A HN 0.125 nan 8.150 nan 0.000 0.445 107 I N 2.061 122.422 120.570 -0.349 0.000 2.919 107 I HA -0.085 4.084 4.170 -0.001 0.000 0.299 107 I C 0.370 176.490 176.117 0.005 0.000 1.221 107 I CA 0.133 61.318 61.300 -0.192 0.000 1.424 107 I CB 0.033 37.876 38.000 -0.261 0.000 1.358 107 I HN 0.139 nan 8.210 nan 0.000 0.551 108 T N 6.806 121.385 114.554 0.042 0.000 2.874 108 T HA 0.302 4.651 4.350 -0.001 0.000 0.281 108 T C 1.621 176.388 174.700 0.111 0.000 0.994 108 T CA -0.554 61.599 62.100 0.089 0.000 1.015 108 T CB 1.458 70.377 68.868 0.085 0.000 1.028 108 T HN 0.390 nan 8.240 nan 0.000 0.523 109 I N 0.581 121.192 120.570 0.069 0.000 2.286 109 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 109 I C 2.684 178.831 176.117 0.050 0.000 1.115 109 I CA 1.294 62.574 61.300 -0.033 0.000 1.392 109 I CB -0.324 37.496 38.000 -0.299 0.000 1.065 109 I HN 0.686 nan 8.210 nan 0.000 0.418 110 K N 1.052 121.585 120.400 0.223 0.000 2.001 110 K HA -0.268 4.051 4.320 -0.001 0.000 0.214 110 K C 2.173 178.853 176.600 0.133 0.000 1.050 110 K CA 1.863 58.336 56.287 0.310 0.000 0.934 110 K CB -0.119 32.547 32.500 0.276 0.000 0.718 110 K HN 0.359 nan 8.250 nan 0.000 0.443 111 Q N 0.200 120.055 119.800 0.092 0.000 2.135 111 Q HA -0.182 4.158 4.340 -0.001 0.000 0.204 111 Q C 2.216 178.254 176.000 0.064 0.000 0.981 111 Q CA 1.652 57.489 55.803 0.058 0.000 0.856 111 Q CB -0.179 28.583 28.738 0.040 0.000 0.902 111 Q HN 0.442 nan 8.270 nan 0.000 0.425 112 I N 0.139 120.753 120.570 0.074 0.000 2.142 112 I HA -0.275 3.895 4.170 -0.001 0.000 0.240 112 I C 1.934 178.079 176.117 0.046 0.000 1.078 112 I CA 0.801 62.133 61.300 0.053 0.000 1.343 112 I CB -0.200 37.815 38.000 0.025 0.000 1.046 112 I HN 0.191 nan 8.210 nan 0.000 0.405 113 L N 0.166 121.434 121.223 0.076 0.000 2.131 113 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 113 L C 2.284 179.314 176.870 0.268 0.000 1.092 113 L CA 1.698 56.647 54.840 0.182 0.000 0.759 113 L CB -0.783 41.452 42.059 0.294 0.000 0.903 113 L HN 0.213 nan 8.230 nan 0.000 0.435 114 L N -1.690 119.616 121.223 0.139 0.000 2.095 114 L HA -0.040 4.299 4.340 -0.001 0.000 0.204 114 L C 2.511 179.439 176.870 0.098 0.000 1.080 114 L CA 1.064 55.974 54.840 0.116 0.000 0.759 114 L CB -1.121 40.946 42.059 0.013 0.000 0.914 114 L HN 0.352 nan 8.230 nan 0.000 0.439 115 G N 0.656 109.494 108.800 0.063 0.000 2.469 115 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.219 115 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.219 115 G C 1.564 176.475 174.900 0.019 0.000 1.150 115 G CA 0.866 45.989 45.100 0.038 0.000 0.763 115 G HN 0.292 nan 8.290 nan 0.000 0.561 116 I N 0.100 120.684 120.570 0.024 0.000 2.315 116 I HA -0.178 3.991 4.170 -0.001 0.000 0.248 116 I C 2.832 178.932 176.117 -0.029 0.000 1.117 116 I CA 1.212 62.505 61.300 -0.013 0.000 1.404 116 I CB -0.247 37.744 38.000 -0.014 0.000 1.071 116 I HN 0.265 nan 8.210 nan 0.000 0.419 117 Q N 0.833 120.668 119.800 0.059 0.000 2.119 117 Q HA -0.210 4.129 4.340 -0.001 0.000 0.201 117 Q C 2.010 177.979 176.000 -0.051 0.000 0.972 117 Q CA 1.270 57.095 55.803 0.036 0.000 0.847 117 Q CB 0.187 29.080 28.738 0.257 0.000 0.903 117 Q HN 0.428 nan 8.270 nan 0.000 0.433 118 E N 0.574 120.772 120.200 -0.004 0.000 2.106 118 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 118 E C 2.043 178.608 176.600 -0.059 0.000 0.984 118 E CA 0.520 56.913 56.400 -0.013 0.000 0.806 118 E CB -0.278 29.434 29.700 0.020 0.000 0.750 118 E HN 0.283 nan 8.360 nan 0.000 0.458 119 L N 1.114 122.286 121.223 -0.085 0.000 2.079 119 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 119 L C 2.217 178.995 176.870 -0.153 0.000 1.081 119 L CA 1.238 56.019 54.840 -0.098 0.000 0.752 119 L CB -0.493 41.485 42.059 -0.134 0.000 0.896 119 L HN 0.065 nan 8.230 nan 0.000 0.433 120 L N -0.500 120.466 121.223 -0.429 0.000 1.990 120 L HA -0.301 4.038 4.340 -0.001 0.000 0.213 120 L C 2.287 178.824 176.870 -0.554 0.000 1.072 120 L CA 2.222 56.516 54.840 -0.910 0.000 0.755 120 L CB -0.699 40.482 42.059 -1.462 0.000 0.889 120 L HN 0.512 nan 8.230 nan 0.000 0.432 121 N N -0.635 117.873 118.700 -0.320 0.000 2.299 121 N HA -0.021 4.718 4.740 -0.001 0.000 0.187 121 N C -0.202 175.413 175.510 0.175 0.000 1.099 121 N CA 0.100 53.212 53.050 0.103 0.000 0.867 121 N CB 0.581 39.152 38.487 0.139 0.000 0.974 121 N HN 0.367 nan 8.380 nan 0.000 0.477 122 E N 1.412 121.666 120.200 0.089 0.000 3.108 122 E HA 0.284 4.634 4.350 -0.001 0.000 0.228 122 E C -2.607 174.016 176.600 0.038 0.000 1.176 122 E CA -1.721 54.728 56.400 0.081 0.000 0.881 122 E CB 1.630 31.371 29.700 0.068 0.000 1.354 122 E HN 0.225 nan 8.360 nan 0.000 0.400 123 P HA -0.022 nan 4.420 nan 0.000 0.269 123 P C -0.354 176.901 177.300 -0.076 0.000 1.215 123 P CA -0.333 62.684 63.100 -0.139 0.000 0.780 123 P CB 0.546 31.865 31.700 -0.635 0.000 0.898 124 N N 2.298 120.976 118.700 -0.036 0.000 2.767 124 N HA 0.139 4.878 4.740 -0.001 0.000 0.238 124 N C 1.038 176.545 175.510 -0.004 0.000 1.083 124 N CA -0.082 52.963 53.050 -0.010 0.000 0.964 124 N CB -0.709 37.773 38.487 -0.008 0.000 1.252 124 N HN 0.330 nan 8.380 nan 0.000 0.512 125 I N 1.067 121.668 120.570 0.052 0.000 2.381 125 I HA -0.356 3.814 4.170 -0.001 0.000 0.255 125 I C 1.985 178.165 176.117 0.105 0.000 1.140 125 I CA 0.983 62.386 61.300 0.172 0.000 1.404 125 I CB 0.126 38.265 38.000 0.232 0.000 1.075 125 I HN 0.523 nan 8.210 nan 0.000 0.433 126 Q N 1.050 120.874 119.800 0.040 0.000 2.077 126 Q HA -0.174 4.166 4.340 -0.001 0.000 0.206 126 Q C -0.099 175.866 176.000 -0.059 0.000 0.989 126 Q CA 1.505 57.310 55.803 0.004 0.000 0.853 126 Q CB 0.068 28.808 28.738 0.003 0.000 0.907 126 Q HN 0.409 nan 8.270 nan 0.000 0.418 127 D N 0.322 120.669 120.400 -0.089 0.000 2.378 127 D HA 0.285 4.924 4.640 -0.001 0.000 0.265 127 D C -2.533 173.644 176.300 -0.205 0.000 1.229 127 D CA -1.419 52.497 54.000 -0.139 0.000 0.914 127 D CB 1.357 42.101 40.800 -0.092 0.000 1.140 127 D HN 0.118 nan 8.370 nan 0.000 0.516 128 P HA 0.375 nan 4.420 nan 0.000 0.281 128 P C 0.075 177.176 177.300 -0.333 0.000 1.249 128 P CA -0.450 62.428 63.100 -0.371 0.000 0.810 128 P CB 1.799 33.048 31.700 -0.750 0.000 1.008 129 A N 1.517 124.137 122.820 -0.333 0.000 2.070 129 A HA 0.088 4.407 4.320 -0.001 0.000 0.202 129 A C 0.878 178.335 177.584 -0.211 0.000 1.277 129 A CA 0.535 52.297 52.037 -0.458 0.000 0.872 129 A CB -0.267 18.154 19.000 -0.965 0.000 0.933 129 A HN 0.577 nan 8.150 nan 0.000 0.475 130 Q N -0.268 119.450 119.800 -0.137 0.000 2.290 130 Q HA 0.620 4.960 4.340 -0.001 0.000 0.259 130 Q C 0.684 176.690 176.000 0.010 0.000 0.941 130 Q CA 0.063 55.846 55.803 -0.033 0.000 0.912 130 Q CB 1.639 30.355 28.738 -0.037 0.000 1.244 130 Q HN 0.294 nan 8.270 nan 0.000 0.441 131 A N 4.378 127.231 122.820 0.055 0.000 1.872 131 A HA -0.128 4.191 4.320 -0.001 0.000 0.214 131 A C 1.614 179.284 177.584 0.143 0.000 1.187 131 A CA 1.046 53.144 52.037 0.103 0.000 0.614 131 A CB -0.239 18.815 19.000 0.091 0.000 0.826 131 A HN 0.885 nan 8.150 nan 0.000 0.442 132 E N 0.080 120.359 120.200 0.132 0.000 2.012 132 E HA -0.206 4.144 4.350 -0.001 0.000 0.197 132 E C 2.451 179.147 176.600 0.161 0.000 1.007 132 E CA 1.388 57.897 56.400 0.182 0.000 0.816 132 E CB -0.667 29.191 29.700 0.263 0.000 0.762 132 E HN 0.501 nan 8.360 nan 0.000 0.451 133 A N 0.825 123.615 122.820 -0.051 0.000 1.892 133 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 133 A C 2.180 179.760 177.584 -0.008 0.000 1.188 133 A CA 1.961 53.786 52.037 -0.352 0.000 0.631 133 A CB -1.078 17.474 19.000 -0.748 0.000 0.822 133 A HN 0.410 nan 8.150 nan 0.000 0.447 134 Y N 1.356 121.596 120.300 -0.100 0.000 2.097 134 Y HA -0.227 4.323 4.550 -0.000 0.000 0.282 134 Y C 2.709 178.628 175.900 0.032 0.000 1.152 134 Y CA 2.319 60.389 58.100 -0.051 0.000 1.136 134 Y CB -0.947 37.482 38.460 -0.053 0.000 0.975 134 Y HN 0.340 nan 8.280 nan 0.000 0.498 135 T N 1.468 116.037 114.554 0.026 0.000 2.595 135 T HA -0.238 4.111 4.350 -0.001 0.000 0.264 135 T C 2.028 176.703 174.700 -0.042 0.000 1.058 135 T CA 2.452 64.522 62.100 -0.050 0.000 1.166 135 T CB -0.685 68.222 68.868 0.065 0.000 0.863 135 T HN 0.392 nan 8.240 nan 0.000 0.415 136 I N -0.106 120.525 120.570 0.101 0.000 2.335 136 I HA -0.207 3.962 4.170 -0.001 0.000 0.251 136 I C 2.311 178.479 176.117 0.085 0.000 1.129 136 I CA 1.528 62.927 61.300 0.165 0.000 1.402 136 I CB -0.489 37.736 38.000 0.375 0.000 1.069 136 I HN 0.227 nan 8.210 nan 0.000 0.424 137 Y N 1.122 121.306 120.300 -0.193 0.000 2.200 137 Y HA -0.242 4.307 4.550 -0.001 0.000 0.290 137 Y C 2.621 178.285 175.900 -0.394 0.000 1.137 137 Y CA 1.411 59.171 58.100 -0.567 0.000 1.163 137 Y CB -0.294 37.697 38.460 -0.781 0.000 0.988 137 Y HN 0.163 nan 8.280 nan 0.000 0.518 138 C N 0.101 119.189 119.300 -0.353 0.000 2.481 138 C HA -0.040 4.420 4.460 -0.001 0.000 0.275 138 C C 2.151 176.978 174.990 -0.272 0.000 1.419 138 C CA 1.029 59.819 59.018 -0.380 0.000 1.773 138 C CB -0.871 26.595 27.740 -0.457 0.000 1.862 138 C HN 0.645 nan 8.230 nan 0.000 0.530 139 Q N -0.927 118.751 119.800 -0.202 0.000 2.620 139 Q HA 0.133 4.472 4.340 -0.001 0.000 0.232 139 Q C 0.566 176.507 176.000 -0.097 0.000 0.836 139 Q CA 0.282 56.009 55.803 -0.126 0.000 0.938 139 Q CB 0.085 28.776 28.738 -0.079 0.000 1.242 139 Q HN 0.281 nan 8.270 nan 0.000 0.624 140 N N 0.840 119.502 118.700 -0.063 0.000 2.918 140 N HA 0.151 4.890 4.740 -0.001 0.000 0.270 140 N C 0.152 175.670 175.510 0.014 0.000 1.536 140 N CA -0.035 53.004 53.050 -0.019 0.000 0.877 140 N CB 0.721 39.218 38.487 0.018 0.000 1.190 140 N HN -0.000 nan 8.380 nan 0.000 0.492 141 R N 0.799 121.265 120.500 -0.056 0.000 2.103 141 R HA -0.049 4.290 4.340 -0.001 0.000 0.242 141 R C 1.334 177.698 176.300 0.107 0.000 1.142 141 R CA 1.650 57.736 56.100 -0.024 0.000 0.960 141 R CB -0.691 29.529 30.300 -0.133 0.000 0.858 141 R HN 0.287 nan 8.270 nan 0.000 0.439 142 V N 1.056 120.998 119.914 0.048 0.000 2.287 142 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 142 V C 2.450 178.576 176.094 0.053 0.000 1.053 142 V CA 2.256 64.583 62.300 0.044 0.000 1.027 142 V CB -0.596 31.236 31.823 0.014 0.000 0.646 142 V HN 0.441 nan 8.190 nan 0.000 0.447 143 E N -0.776 119.458 120.200 0.057 0.000 2.106 143 E HA -0.228 4.121 4.350 -0.001 0.000 0.192 143 E C 2.107 178.751 176.600 0.074 0.000 0.984 143 E CA 1.392 57.816 56.400 0.040 0.000 0.806 143 E CB -0.226 29.497 29.700 0.038 0.000 0.750 143 E HN 0.733 nan 8.360 nan 0.000 0.458 144 Y N 1.982 122.309 120.300 0.045 0.000 2.070 144 Y HA -0.211 4.339 4.550 -0.001 0.000 0.280 144 Y C 2.019 177.973 175.900 0.089 0.000 1.148 144 Y CA 2.413 60.595 58.100 0.138 0.000 1.125 144 Y CB -0.205 38.364 38.460 0.181 0.000 0.975 144 Y HN 0.039 nan 8.280 nan 0.000 0.492 145 E N 0.100 120.353 120.200 0.087 0.000 2.204 145 E HA -0.225 4.125 4.350 -0.001 0.000 0.195 145 E C 2.138 178.643 176.600 -0.158 0.000 0.990 145 E CA 1.078 57.436 56.400 -0.069 0.000 0.821 145 E CB -0.184 29.564 29.700 0.080 0.000 0.750 145 E HN 0.473 nan 8.360 nan 0.000 0.477 146 K N 1.293 121.629 120.400 -0.106 0.000 2.147 146 K HA -0.139 4.181 4.320 -0.001 0.000 0.205 146 K C 1.971 178.445 176.600 -0.209 0.000 1.049 146 K CA 1.025 57.235 56.287 -0.128 0.000 0.936 146 K CB 0.125 32.574 32.500 -0.085 0.000 0.722 146 K HN -0.020 nan 8.250 nan 0.000 0.446 147 R N -0.097 120.229 120.500 -0.289 0.000 2.200 147 R HA 0.008 4.348 4.340 -0.001 0.000 0.208 147 R C 2.078 178.099 176.300 -0.465 0.000 1.033 147 R CA 0.532 56.368 56.100 -0.439 0.000 1.000 147 R CB 0.194 30.075 30.300 -0.697 0.000 0.906 147 R HN 0.056 nan 8.270 nan 0.000 0.462 148 V N 0.720 120.347 119.914 -0.479 0.000 2.407 148 V HA -0.138 3.981 4.120 -0.001 0.000 0.245 148 V C 2.206 178.014 176.094 -0.477 0.000 1.041 148 V CA 1.443 63.370 62.300 -0.623 0.000 1.040 148 V CB -0.350 30.939 31.823 -0.891 0.000 0.671 148 V HN 0.240 nan 8.190 nan 0.000 0.455 149 R N 0.448 120.754 120.500 -0.324 0.000 2.075 149 R HA -0.064 4.276 4.340 -0.001 0.000 0.232 149 R C 2.465 178.671 176.300 -0.157 0.000 1.126 149 R CA 1.388 57.372 56.100 -0.194 0.000 0.963 149 R CB -0.613 29.608 30.300 -0.132 0.000 0.858 149 R HN 0.504 nan 8.270 nan 0.000 0.435 150 A N 1.027 123.736 122.820 -0.184 0.000 1.940 150 A HA -0.261 4.059 4.320 -0.001 0.000 0.219 150 A C 2.084 179.562 177.584 -0.177 0.000 1.176 150 A CA 1.470 53.404 52.037 -0.171 0.000 0.631 150 A CB -0.456 18.429 19.000 -0.191 0.000 0.814 150 A HN 0.378 nan 8.150 nan 0.000 0.446 151 Q N -0.904 118.791 119.800 -0.175 0.000 2.123 151 Q HA -0.009 4.330 4.340 -0.001 0.000 0.199 151 Q C 2.194 178.224 176.000 0.050 0.000 0.966 151 Q CA 1.122 56.869 55.803 -0.093 0.000 0.845 151 Q CB -0.299 28.442 28.738 0.005 0.000 0.907 151 Q HN 0.613 nan 8.270 nan 0.000 0.439 152 A N 1.193 124.058 122.820 0.075 0.000 1.978 152 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 152 A C 1.985 179.579 177.584 0.018 0.000 1.170 152 A CA 1.707 53.850 52.037 0.177 0.000 0.636 152 A CB -0.454 18.636 19.000 0.150 0.000 0.810 152 A HN 0.334 nan 8.150 nan 0.000 0.448 153 K N -0.164 120.205 120.400 -0.053 0.000 2.062 153 K HA -0.101 4.218 4.320 -0.001 0.000 0.205 153 K C 2.143 178.658 176.600 -0.142 0.000 1.051 153 K CA 1.377 57.615 56.287 -0.082 0.000 0.941 153 K CB -0.175 32.273 32.500 -0.086 0.000 0.719 153 K HN 0.410 nan 8.250 nan 0.000 0.440 154 K N -0.192 120.057 120.400 -0.252 0.000 2.211 154 K HA -0.129 4.191 4.320 -0.001 0.000 0.204 154 K C 0.272 176.573 176.600 -0.498 0.000 1.047 154 K CA 1.151 57.173 56.287 -0.440 0.000 0.935 154 K CB 0.058 32.149 32.500 -0.681 0.000 0.728 154 K HN 0.091 nan 8.250 nan 0.000 0.452 155 F N 0.492 120.398 119.950 -0.073 0.000 2.772 155 F HA 0.358 4.884 4.527 -0.001 0.000 0.302 155 F C 0.177 175.850 175.800 -0.211 0.000 1.136 155 F CA -0.842 57.074 58.000 -0.139 0.000 1.322 155 F CB 0.342 39.230 39.000 -0.187 0.000 0.967 155 F HN -0.100 nan 8.300 nan 0.000 0.513 156 A N 1.064 123.868 122.820 -0.027 0.000 2.366 156 A HA 0.597 4.917 4.320 -0.001 0.000 0.272 156 A C -2.019 175.554 177.584 -0.018 0.000 1.135 156 A CA -1.333 50.679 52.037 -0.042 0.000 0.804 156 A CB -0.205 18.773 19.000 -0.037 0.000 1.064 156 A HN 0.035 nan 8.150 nan 0.000 0.499 157 P HA 0.221 nan 4.420 nan 0.000 0.269 157 P C 0.454 177.755 177.300 0.002 0.000 1.211 157 P CA 0.983 64.081 63.100 -0.003 0.000 0.781 157 P CB 0.404 32.102 31.700 -0.002 0.000 0.877 158 S N 0.000 115.704 115.700 0.006 0.000 2.498 158 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 158 S CA 0.000 58.203 58.200 0.005 0.000 1.107 158 S CB 0.000 63.203 63.200 0.006 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517