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 2rh0_1_D DATA FIRST_RESID 6 DATA SEQUENCE EERSGVVPCG TPWGQWYQTL EEVFIEVQVP PGTRAQDIQC GLQSRHVALA DATA SEQUENCE VGGREILKGK LFDSTIADEG TWTLEDRKXV RIVLTKTKRD AANCWTSLLE DATA SEQUENCE SEYAADPWVQ DQXQRKLTLE RFQKENPGFD FS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.598 176.600 -0.004 0.000 1.382 6 E CA 0.000 56.401 56.400 0.002 0.000 0.976 6 E CB 0.000 29.712 29.700 0.021 0.000 0.812 7 E N 1.493 121.686 120.200 -0.013 0.000 2.371 7 E HA 0.054 4.405 4.350 0.000 0.000 0.194 7 E C 2.019 178.580 176.600 -0.065 0.000 1.012 7 E CA 1.187 57.574 56.400 -0.020 0.000 0.860 7 E CB -0.921 28.776 29.700 -0.005 0.000 0.811 7 E HN 0.274 nan 8.360 nan 0.000 0.502 8 R N 0.922 121.369 120.500 -0.088 0.000 2.127 8 R HA 0.031 4.371 4.340 0.000 0.000 0.238 8 R C 1.980 178.196 176.300 -0.139 0.000 1.134 8 R CA 0.994 57.003 56.100 -0.153 0.000 0.975 8 R CB -1.380 28.838 30.300 -0.137 0.000 0.865 8 R HN 0.397 nan 8.270 nan 0.000 0.447 9 S N -0.187 115.467 115.700 -0.076 0.000 2.575 9 S HA 0.383 4.853 4.470 0.000 0.000 0.295 9 S C 1.592 176.159 174.600 -0.054 0.000 1.267 9 S CA 0.573 58.743 58.200 -0.050 0.000 1.074 9 S CB 0.586 63.783 63.200 -0.006 0.000 0.829 9 S HN 1.457 nan 8.310 nan 0.000 0.497 10 G N 1.196 109.962 108.800 -0.057 0.000 2.184 10 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 10 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 10 G C 0.236 175.085 174.900 -0.086 0.000 0.975 10 G CA 0.103 45.176 45.100 -0.045 0.000 0.642 10 G HN 1.519 nan 8.290 nan 0.000 0.536 11 V N -0.906 118.915 119.914 -0.156 0.000 2.649 11 V HA 0.767 4.888 4.120 0.000 0.000 0.292 11 V C 0.552 176.508 176.094 -0.230 0.000 1.055 11 V CA -0.551 61.624 62.300 -0.209 0.000 1.023 11 V CB 1.774 33.362 31.823 -0.390 0.000 0.992 11 V HN 0.927 nan 8.190 nan 0.000 0.480 12 V N 4.657 124.470 119.914 -0.169 0.000 2.350 12 V HA 0.582 4.702 4.120 0.000 0.000 0.285 12 V C -1.956 174.023 176.094 -0.191 0.000 1.014 12 V CA -1.299 60.902 62.300 -0.165 0.000 0.831 12 V CB 0.873 32.623 31.823 -0.122 0.000 1.000 12 V HN 0.953 nan 8.190 nan 0.000 0.433 13 P HA 0.435 nan 4.420 nan 0.000 0.285 13 P C -1.082 176.023 177.300 -0.326 0.000 1.269 13 P CA -0.594 62.377 63.100 -0.214 0.000 0.844 13 P CB 2.017 33.626 31.700 -0.151 0.000 1.094 14 C N 1.878 120.857 119.300 -0.535 0.000 2.298 14 C HA 0.734 5.194 4.460 0.000 0.000 0.323 14 C C 0.822 175.616 174.990 -0.327 0.000 1.284 14 C CA -0.081 58.618 59.018 -0.531 0.000 1.577 14 C CB -0.377 26.782 27.740 -0.969 0.000 2.249 14 C HN 0.745 nan 8.230 nan 0.000 0.497 15 G N 4.545 113.227 108.800 -0.196 0.000 2.467 15 G HA2 0.571 4.531 3.960 0.000 0.000 0.257 15 G HA3 0.571 4.531 3.960 0.000 0.000 0.257 15 G C 0.015 174.797 174.900 -0.196 0.000 1.227 15 G CA 0.432 45.436 45.100 -0.161 0.000 0.835 15 G HN 1.093 nan 8.290 nan 0.000 0.556 16 T N -0.922 113.432 114.554 -0.333 0.000 2.864 16 T HA 0.607 4.957 4.350 0.000 0.000 0.289 16 T C -2.036 172.338 174.700 -0.542 0.000 1.082 16 T CA -1.396 60.371 62.100 -0.555 0.000 1.009 16 T CB 2.062 70.192 68.868 -1.231 0.000 1.234 16 T HN 0.146 nan 8.240 nan 0.000 0.526 17 P HA 0.074 nan 4.420 nan 0.000 0.222 17 P C 0.925 178.108 177.300 -0.195 0.000 1.147 17 P CA 0.802 63.728 63.100 -0.289 0.000 0.790 17 P CB -0.015 31.594 31.700 -0.153 0.000 0.780 18 W N -2.195 119.129 121.300 0.041 0.000 3.008 18 W HA 0.625 5.285 4.660 0.000 0.000 0.355 18 W C 0.260 176.807 176.519 0.047 0.000 1.095 18 W CA 0.142 57.507 57.345 0.034 0.000 1.738 18 W CB 0.024 29.498 29.460 0.024 0.000 1.091 18 W HN -0.044 nan 8.180 nan 0.000 0.574 19 G N 1.790 110.618 108.800 0.047 0.000 2.458 19 G HA2 0.188 4.148 3.960 0.000 0.000 0.066 19 G HA3 0.188 4.148 3.960 0.000 0.000 0.066 19 G C -1.285 173.604 174.900 -0.017 0.000 0.986 19 G CA -0.064 45.130 45.100 0.157 0.000 1.131 19 G HN 0.249 nan 8.290 nan 0.000 0.453 20 Q N -0.739 119.165 119.800 0.173 0.000 2.633 20 Q HA 0.557 4.897 4.340 0.000 0.000 0.289 20 Q C -1.579 174.665 176.000 0.407 0.000 0.940 20 Q CA -1.165 54.728 55.803 0.150 0.000 0.785 20 Q CB 2.040 30.837 28.738 0.098 0.000 1.467 20 Q HN 1.291 nan 8.270 nan 0.000 0.401 21 W N 0.836 122.248 121.300 0.186 0.000 2.950 21 W HA 0.768 5.429 4.660 0.000 0.000 0.340 21 W C -2.014 174.655 176.519 0.250 0.000 1.139 21 W CA -1.091 56.356 57.345 0.170 0.000 1.188 21 W CB 0.781 30.324 29.460 0.139 0.000 1.426 21 W HN 0.902 nan 8.180 nan 0.000 0.531 22 Y N -0.353 120.150 120.300 0.338 0.000 2.744 22 Y HA 0.633 5.184 4.550 0.000 0.000 0.330 22 Y C -1.067 175.094 175.900 0.436 0.000 1.263 22 Y CA -1.494 56.676 58.100 0.117 0.000 1.065 22 Y CB 1.045 39.489 38.460 -0.026 0.000 1.306 22 Y HN 0.630 nan 8.280 nan 0.000 0.459 23 Q N 0.117 120.206 119.800 0.481 0.000 2.482 23 Q HA 0.747 5.087 4.340 0.000 0.000 0.286 23 Q C -1.492 174.735 176.000 0.378 0.000 1.007 23 Q CA -0.796 55.280 55.803 0.454 0.000 0.801 23 Q CB 2.964 31.913 28.738 0.352 0.000 1.455 23 Q HN 0.979 nan 8.270 nan 0.000 0.398 24 T N -2.203 112.572 114.554 0.369 0.000 2.762 24 T HA 0.446 4.796 4.350 0.000 0.000 0.272 24 T C 1.021 175.822 174.700 0.169 0.000 0.982 24 T CA -0.966 61.286 62.100 0.253 0.000 1.013 24 T CB 0.521 69.570 68.868 0.302 0.000 1.309 24 T HN 0.583 nan 8.240 nan 0.000 0.572 25 L N 0.202 121.495 121.223 0.118 0.000 2.083 25 L HA -0.037 4.303 4.340 0.000 0.000 0.209 25 L C 2.704 179.621 176.870 0.078 0.000 1.083 25 L CA 1.647 56.536 54.840 0.081 0.000 0.752 25 L CB -0.370 41.722 42.059 0.055 0.000 0.899 25 L HN 0.772 nan 8.230 nan 0.000 0.433 26 E N -1.174 119.078 120.200 0.087 0.000 2.340 26 E HA 0.093 4.443 4.350 0.000 0.000 0.198 26 E C 0.104 176.717 176.600 0.021 0.000 0.961 26 E CA 0.158 56.591 56.400 0.054 0.000 0.905 26 E CB 0.628 30.360 29.700 0.053 0.000 0.884 26 E HN 0.489 nan 8.360 nan 0.000 0.491 27 E N 0.392 120.608 120.200 0.027 0.000 2.359 27 E HA 0.458 4.808 4.350 0.000 0.000 0.266 27 E C -1.226 175.282 176.600 -0.155 0.000 0.920 27 E CA -0.727 55.575 56.400 -0.163 0.000 0.788 27 E CB 3.114 32.563 29.700 -0.418 0.000 1.279 27 E HN -0.198 nan 8.360 nan 0.000 0.438 28 V N 1.892 121.615 119.914 -0.318 0.000 2.555 28 V HA 0.451 4.571 4.120 0.000 0.000 0.302 28 V C -1.116 174.678 176.094 -0.498 0.000 1.038 28 V CA -0.716 61.480 62.300 -0.174 0.000 0.887 28 V CB 0.765 32.555 31.823 -0.054 0.000 0.991 28 V HN 0.480 nan 8.190 nan 0.000 0.434 29 F N 4.389 124.229 119.950 -0.183 0.000 2.482 29 F HA 0.693 5.220 4.527 0.000 0.000 0.331 29 F C 0.020 175.686 175.800 -0.223 0.000 1.115 29 F CA -0.750 57.036 58.000 -0.357 0.000 0.955 29 F CB 1.553 39.979 39.000 -0.957 0.000 1.136 29 F HN 0.205 nan 8.300 nan 0.000 0.452 30 I N 2.584 123.202 120.570 0.080 0.000 2.418 30 I HA 0.364 4.534 4.170 0.000 0.000 0.287 30 I C -0.890 175.351 176.117 0.206 0.000 1.008 30 I CA -0.599 60.816 61.300 0.192 0.000 1.104 30 I CB 1.832 39.888 38.000 0.092 0.000 1.264 30 I HN 0.567 nan 8.210 nan 0.000 0.438 31 E N 5.922 126.314 120.200 0.320 0.000 2.145 31 E HA 0.447 4.797 4.350 0.000 0.000 0.262 31 E C -1.200 175.611 176.600 0.352 0.000 0.883 31 E CA -0.604 55.970 56.400 0.289 0.000 0.748 31 E CB 2.672 32.556 29.700 0.306 0.000 1.140 31 E HN 0.285 nan 8.360 nan 0.000 0.417 32 V N 4.149 124.194 119.914 0.218 0.000 2.357 32 V HA 0.115 4.235 4.120 0.000 0.000 0.284 32 V C 0.133 176.322 176.094 0.159 0.000 1.018 32 V CA -0.986 61.437 62.300 0.206 0.000 0.841 32 V CB 1.289 33.052 31.823 -0.101 0.000 0.991 32 V HN 0.600 nan 8.190 nan 0.000 0.437 33 Q N 3.455 123.381 119.800 0.209 0.000 2.337 33 Q HA 0.389 4.729 4.340 0.000 0.000 0.270 33 Q C -0.117 175.938 176.000 0.091 0.000 1.002 33 Q CA 0.105 55.988 55.803 0.134 0.000 0.888 33 Q CB 1.831 30.647 28.738 0.130 0.000 1.222 33 Q HN 0.790 nan 8.270 nan 0.000 0.400 34 V N -0.423 119.526 119.914 0.057 0.000 3.102 34 V HA 0.683 4.803 4.120 0.000 0.000 0.312 34 V C -2.635 173.477 176.094 0.031 0.000 1.135 34 V CA -2.841 59.477 62.300 0.030 0.000 1.022 34 V CB 1.505 33.329 31.823 0.002 0.000 1.056 34 V HN 0.506 nan 8.190 nan 0.000 0.436 35 P HA 0.278 nan 4.420 nan 0.000 0.267 35 P C -2.294 175.018 177.300 0.021 0.000 1.200 35 P CA -0.955 62.157 63.100 0.021 0.000 0.772 35 P CB -0.035 31.673 31.700 0.013 0.000 0.855 36 P HA -0.035 nan 4.420 nan 0.000 0.226 36 P C 1.219 178.533 177.300 0.022 0.000 1.153 36 P CA 1.213 64.327 63.100 0.023 0.000 0.777 36 P CB -0.110 31.603 31.700 0.021 0.000 0.794 37 G N -1.095 107.716 108.800 0.018 0.000 2.985 37 G HA2 -0.029 3.931 3.960 0.000 0.000 0.209 37 G HA3 -0.029 3.931 3.960 0.000 0.000 0.209 37 G C 0.311 175.221 174.900 0.017 0.000 1.165 37 G CA 0.060 45.170 45.100 0.017 0.000 0.776 37 G HN 0.170 nan 8.290 nan 0.000 0.541 38 T N 1.496 116.060 114.554 0.017 0.000 2.916 38 T HA 0.344 4.694 4.350 0.000 0.000 0.303 38 T C 0.384 175.101 174.700 0.028 0.000 1.025 38 T CA 0.261 62.369 62.100 0.014 0.000 1.142 38 T CB 0.990 69.862 68.868 0.006 0.000 0.947 38 T HN 0.270 nan 8.240 nan 0.000 0.544 39 R N 1.229 121.746 120.500 0.029 0.000 2.832 39 R HA 0.642 4.982 4.340 0.000 0.000 0.271 39 R C 1.405 177.748 176.300 0.071 0.000 0.996 39 R CA -0.864 55.265 56.100 0.048 0.000 0.977 39 R CB 0.916 31.240 30.300 0.039 0.000 1.168 39 R HN 0.611 nan 8.270 nan 0.000 0.482 40 A N 1.359 124.250 122.820 0.117 0.000 1.948 40 A HA -0.265 4.056 4.320 0.000 0.000 0.220 40 A C 1.954 179.640 177.584 0.171 0.000 1.177 40 A CA 1.924 54.088 52.037 0.212 0.000 0.636 40 A CB -0.666 18.467 19.000 0.222 0.000 0.815 40 A HN 0.878 nan 8.150 nan 0.000 0.449 41 Q N -0.842 119.018 119.800 0.101 0.000 2.364 41 Q HA -0.170 4.170 4.340 0.000 0.000 0.209 41 Q C 0.329 176.349 176.000 0.034 0.000 0.977 41 Q CA 1.488 57.333 55.803 0.070 0.000 0.885 41 Q CB -0.311 28.456 28.738 0.049 0.000 0.941 41 Q HN 0.539 nan 8.270 nan 0.000 0.464 42 D N 0.505 120.914 120.400 0.014 0.000 2.349 42 D HA 0.080 4.720 4.640 0.000 0.000 0.215 42 D C 0.179 176.431 176.300 -0.079 0.000 1.016 42 D CA 0.228 54.213 54.000 -0.025 0.000 0.870 42 D CB 0.336 41.122 40.800 -0.024 0.000 0.917 42 D HN 0.269 nan 8.370 nan 0.000 0.524 43 I N 1.478 121.977 120.570 -0.118 0.000 2.365 43 I HA 0.185 4.355 4.170 0.000 0.000 0.291 43 I C 0.247 176.202 176.117 -0.270 0.000 1.004 43 I CA -0.352 60.766 61.300 -0.303 0.000 1.311 43 I CB 0.894 38.492 38.000 -0.670 0.000 1.401 43 I HN -0.240 nan 8.210 nan 0.000 0.491 44 Q N 5.022 124.654 119.800 -0.280 0.000 2.339 44 Q HA 0.474 4.814 4.340 0.000 0.000 0.268 44 Q C -1.106 174.720 176.000 -0.290 0.000 1.027 44 Q CA -0.361 55.322 55.803 -0.201 0.000 0.759 44 Q CB 2.573 31.241 28.738 -0.117 0.000 1.244 44 Q HN 0.685 nan 8.270 nan 0.000 0.464 45 C N 2.212 121.332 119.300 -0.300 0.000 2.432 45 C HA 0.810 5.270 4.460 0.000 0.000 0.334 45 C C 0.027 174.970 174.990 -0.078 0.000 1.155 45 C CA -0.244 58.579 59.018 -0.325 0.000 1.335 45 C CB 0.251 27.511 27.740 -0.800 0.000 1.964 45 C HN 0.979 nan 8.230 nan 0.000 0.444 46 G N 6.153 114.926 108.800 -0.045 0.000 2.437 46 G HA2 0.606 4.566 3.960 0.000 0.000 0.315 46 G HA3 0.606 4.566 3.960 0.000 0.000 0.315 46 G C -1.016 173.903 174.900 0.031 0.000 1.210 46 G CA -0.359 44.755 45.100 0.024 0.000 0.943 46 G HN 0.819 nan 8.290 nan 0.000 0.471 47 L N 2.878 124.134 121.223 0.056 0.000 2.301 47 L HA 0.406 4.746 4.340 0.000 0.000 0.278 47 L C 0.197 177.091 176.870 0.039 0.000 1.022 47 L CA -0.502 54.363 54.840 0.041 0.000 0.854 47 L CB 1.144 43.237 42.059 0.057 0.000 1.226 47 L HN 0.489 nan 8.230 nan 0.000 0.429 48 Q N 0.465 120.292 119.800 0.045 0.000 2.286 48 Q HA 0.319 4.659 4.340 0.000 0.000 0.250 48 Q C 0.922 176.938 176.000 0.026 0.000 1.021 48 Q CA -0.604 55.222 55.803 0.039 0.000 0.930 48 Q CB 1.923 30.694 28.738 0.056 0.000 1.266 48 Q HN 0.508 nan 8.270 nan 0.000 0.491 49 S N -0.206 115.504 115.700 0.017 0.000 2.368 49 S HA -0.142 4.329 4.470 0.000 0.000 0.225 49 S C 1.369 175.974 174.600 0.008 0.000 1.030 49 S CA 1.759 59.962 58.200 0.005 0.000 0.999 49 S CB 0.106 63.305 63.200 -0.001 0.000 0.844 49 S HN 0.448 nan 8.310 nan 0.000 0.459 50 R N 0.395 120.912 120.500 0.029 0.000 2.629 50 R HA 0.358 4.698 4.340 0.000 0.000 0.408 50 R C -0.564 175.797 176.300 0.102 0.000 1.057 50 R CA -0.257 55.863 56.100 0.033 0.000 1.119 50 R CB -0.196 30.113 30.300 0.016 0.000 1.403 50 R HN 0.450 nan 8.270 nan 0.000 0.576 51 H N -0.937 118.110 119.070 -0.039 0.000 3.079 51 H HA 0.483 5.039 4.556 0.000 0.000 0.356 51 H C -1.666 173.633 175.328 -0.048 0.000 1.221 51 H CA -0.472 55.551 56.048 -0.043 0.000 1.185 51 H CB 2.121 31.860 29.762 -0.038 0.000 1.882 51 H HN -0.044 nan 8.280 nan 0.000 0.543 52 V N 0.562 120.252 119.914 -0.373 0.000 2.925 52 V HA 0.973 5.093 4.120 0.000 0.000 0.311 52 V C -1.059 174.876 176.094 -0.265 0.000 1.104 52 V CA -0.557 61.613 62.300 -0.217 0.000 0.954 52 V CB 1.416 33.118 31.823 -0.203 0.000 1.022 52 V HN 0.951 nan 8.190 nan 0.000 0.427 53 A N 3.617 126.360 122.820 -0.128 0.000 2.488 53 A HA 0.927 5.247 4.320 0.000 0.000 0.298 53 A C -1.614 175.866 177.584 -0.173 0.000 1.044 53 A CA -0.558 51.407 52.037 -0.120 0.000 0.693 53 A CB 1.828 20.820 19.000 -0.013 0.000 1.272 53 A HN 1.867 nan 8.150 nan 0.000 0.402 54 L N 1.860 122.951 121.223 -0.219 0.000 2.476 54 L HA 0.854 5.194 4.340 0.000 0.000 0.269 54 L C -0.389 176.338 176.870 -0.239 0.000 0.965 54 L CA 0.042 54.715 54.840 -0.278 0.000 0.845 54 L CB 1.609 43.457 42.059 -0.353 0.000 1.259 54 L HN 1.303 nan 8.230 nan 0.000 0.403 55 A N 4.400 127.091 122.820 -0.216 0.000 2.386 55 A HA 0.906 5.226 4.320 0.000 0.000 0.311 55 A C -1.556 175.921 177.584 -0.177 0.000 1.068 55 A CA -0.583 51.355 52.037 -0.166 0.000 0.743 55 A CB 1.960 20.890 19.000 -0.116 0.000 1.258 55 A HN 0.504 nan 8.150 nan 0.000 0.429 56 V N 1.039 120.870 119.914 -0.139 0.000 2.487 56 V HA 0.621 4.741 4.120 0.000 0.000 0.298 56 V C 1.084 177.133 176.094 -0.075 0.000 1.028 56 V CA 0.403 62.631 62.300 -0.120 0.000 0.860 56 V CB 1.204 32.961 31.823 -0.109 0.000 0.991 56 V HN 2.075 nan 8.190 nan 0.000 0.427 57 G N 3.407 112.170 108.800 -0.062 0.000 2.341 57 G HA2 0.023 3.983 3.960 0.000 0.000 0.292 57 G HA3 0.023 3.983 3.960 0.000 0.000 0.292 57 G C 1.232 176.109 174.900 -0.038 0.000 1.021 57 G CA 0.904 45.981 45.100 -0.039 0.000 0.905 57 G HN 2.388 nan 8.290 nan 0.000 0.508 58 G N -1.270 107.501 108.800 -0.048 0.000 2.184 58 G HA2 -0.328 3.632 3.960 0.000 0.000 0.264 58 G HA3 -0.328 3.632 3.960 0.000 0.000 0.264 58 G C 0.480 175.355 174.900 -0.042 0.000 0.975 58 G CA 1.268 46.343 45.100 -0.041 0.000 0.642 58 G HN 1.340 nan 8.290 nan 0.000 0.536 59 R N 1.068 121.540 120.500 -0.047 0.000 2.207 59 R HA 0.438 4.778 4.340 0.000 0.000 0.334 59 R C 0.085 176.347 176.300 -0.063 0.000 1.013 59 R CA -0.534 55.541 56.100 -0.042 0.000 0.858 59 R CB 0.450 30.731 30.300 -0.032 0.000 1.094 59 R HN 0.367 nan 8.270 nan 0.000 0.457 60 E N 5.329 125.496 120.200 -0.056 0.000 2.265 60 E HA -0.014 4.336 4.350 0.000 0.000 0.272 60 E C 0.572 177.123 176.600 -0.081 0.000 1.067 60 E CA -0.239 56.117 56.400 -0.074 0.000 0.900 60 E CB 0.607 30.277 29.700 -0.050 0.000 1.017 60 E HN 0.587 nan 8.360 nan 0.000 0.431 61 I N 4.454 124.936 120.570 -0.148 0.000 2.810 61 I HA 0.093 4.263 4.170 0.000 0.000 0.262 61 I C 0.505 176.449 176.117 -0.289 0.000 1.131 61 I CA 0.395 61.573 61.300 -0.203 0.000 1.453 61 I CB -0.494 37.320 38.000 -0.311 0.000 1.161 61 I HN 0.467 nan 8.210 nan 0.000 0.444 62 L N 0.472 121.504 121.223 -0.317 0.000 2.513 62 L HA 0.577 4.917 4.340 0.000 0.000 0.261 62 L C -0.993 175.749 176.870 -0.214 0.000 0.945 62 L CA -0.283 54.372 54.840 -0.308 0.000 0.848 62 L CB 2.090 43.782 42.059 -0.613 0.000 1.334 62 L HN 0.089 nan 8.230 nan 0.000 0.407 63 K N 3.405 123.714 120.400 -0.151 0.000 2.575 63 K HA 0.736 5.056 4.320 0.000 0.000 0.255 63 K C -1.138 175.356 176.600 -0.176 0.000 0.953 63 K CA 0.035 56.231 56.287 -0.153 0.000 0.840 63 K CB 1.685 34.153 32.500 -0.054 0.000 1.303 63 K HN 1.191 nan 8.250 nan 0.000 0.438 64 G N 2.352 110.898 108.800 -0.424 0.000 2.313 64 G HA2 0.109 4.069 3.960 0.000 0.000 0.296 64 G HA3 0.109 4.069 3.960 0.000 0.000 0.296 64 G C -1.923 172.625 174.900 -0.587 0.000 1.356 64 G CA -0.980 43.911 45.100 -0.349 0.000 0.833 64 G HN 0.419 nan 8.290 nan 0.000 0.552 65 K N 0.479 120.791 120.400 -0.147 0.000 2.322 65 K HA 0.441 4.761 4.320 0.000 0.000 0.283 65 K C 0.428 176.980 176.600 -0.080 0.000 1.042 65 K CA -0.433 55.842 56.287 -0.019 0.000 0.958 65 K CB 0.322 32.863 32.500 0.068 0.000 0.984 65 K HN 0.388 nan 8.250 nan 0.000 0.473 66 L N 4.715 125.893 121.223 -0.075 0.000 2.467 66 L HA -0.000 4.340 4.340 0.000 0.000 0.270 66 L C 1.502 178.369 176.870 -0.005 0.000 1.205 66 L CA -0.140 54.666 54.840 -0.057 0.000 0.828 66 L CB 0.128 42.157 42.059 -0.049 0.000 1.101 66 L HN 0.767 nan 8.230 nan 0.000 0.479 67 F N 0.763 120.634 119.950 -0.132 0.000 2.154 67 F HA -0.183 4.344 4.527 0.000 0.000 0.301 67 F C 0.972 176.738 175.800 -0.057 0.000 1.087 67 F CA 1.667 59.609 58.000 -0.096 0.000 1.274 67 F CB 0.146 39.071 39.000 -0.125 0.000 1.009 67 F HN 0.597 nan 8.300 nan 0.000 0.485 68 D N -1.590 118.803 120.400 -0.011 0.000 2.692 68 D HA 0.199 4.839 4.640 0.000 0.000 0.303 68 D C -1.190 175.099 176.300 -0.018 0.000 1.278 68 D CA 0.093 54.043 54.000 -0.084 0.000 0.852 68 D CB 1.470 42.267 40.800 -0.004 0.000 1.375 68 D HN 0.003 nan 8.370 nan 0.000 0.453 69 S N -0.610 115.077 115.700 -0.022 0.000 2.601 69 S HA 0.753 5.223 4.470 0.000 0.000 0.271 69 S C 0.068 174.665 174.600 -0.005 0.000 1.305 69 S CA -0.298 57.893 58.200 -0.015 0.000 1.022 69 S CB 1.148 64.337 63.200 -0.020 0.000 0.940 69 S HN 0.537 nan 8.310 nan 0.000 0.525 70 T N -1.319 113.228 114.554 -0.011 0.000 2.906 70 T HA 0.586 4.936 4.350 0.000 0.000 0.295 70 T C -0.266 174.425 174.700 -0.015 0.000 1.075 70 T CA -0.994 61.096 62.100 -0.017 0.000 1.005 70 T CB 0.555 69.405 68.868 -0.029 0.000 1.136 70 T HN 0.605 nan 8.240 nan 0.000 0.498 71 I N 2.594 123.153 120.570 -0.018 0.000 2.372 71 I HA 0.274 4.444 4.170 0.000 0.000 0.298 71 I C 1.883 177.990 176.117 -0.016 0.000 1.137 71 I CA -0.619 60.672 61.300 -0.015 0.000 1.314 71 I CB 0.241 38.231 38.000 -0.015 0.000 1.444 71 I HN 0.974 nan 8.210 nan 0.000 0.541 72 A N 5.311 128.125 122.820 -0.010 0.000 1.927 72 A HA -0.276 4.044 4.320 0.000 0.000 0.220 72 A C 1.931 179.512 177.584 -0.005 0.000 1.185 72 A CA 2.412 54.446 52.037 -0.005 0.000 0.639 72 A CB -0.477 18.524 19.000 0.000 0.000 0.820 72 A HN 0.850 nan 8.150 nan 0.000 0.451 73 D N -0.912 119.483 120.400 -0.008 0.000 2.349 73 D HA -0.029 4.611 4.640 0.000 0.000 0.224 73 D C 1.250 177.539 176.300 -0.017 0.000 1.029 73 D CA 0.940 54.934 54.000 -0.011 0.000 0.879 73 D CB -0.361 40.432 40.800 -0.010 0.000 0.906 73 D HN 0.630 nan 8.370 nan 0.000 0.528 74 E N -0.016 120.172 120.200 -0.020 0.000 2.472 74 E HA 0.162 4.512 4.350 0.000 0.000 0.196 74 E C 0.987 177.566 176.600 -0.035 0.000 1.033 74 E CA -0.091 56.292 56.400 -0.028 0.000 0.886 74 E CB 0.467 30.151 29.700 -0.028 0.000 0.944 74 E HN 0.316 nan 8.360 nan 0.000 0.492 75 G N 1.775 110.558 108.800 -0.028 0.000 2.441 75 G HA2 0.223 4.183 3.960 0.000 0.000 0.243 75 G HA3 0.223 4.183 3.960 0.000 0.000 0.243 75 G C 0.029 174.921 174.900 -0.013 0.000 1.281 75 G CA 0.049 45.135 45.100 -0.023 0.000 0.854 75 G HN 0.061 nan 8.290 nan 0.000 0.560 76 T N -0.381 114.168 114.554 -0.007 0.000 2.903 76 T HA 0.742 5.093 4.350 0.000 0.000 0.299 76 T C -0.723 174.035 174.700 0.095 0.000 1.093 76 T CA -1.044 61.047 62.100 -0.015 0.000 1.002 76 T CB 1.996 70.835 68.868 -0.047 0.000 1.127 76 T HN 1.053 nan 8.240 nan 0.000 0.488 77 W N 1.261 122.547 121.300 -0.023 0.000 3.032 77 W HA 0.676 5.336 4.660 0.000 0.000 0.335 77 W C -1.642 174.875 176.519 -0.003 0.000 1.154 77 W CA -1.096 56.238 57.345 -0.018 0.000 1.204 77 W CB 1.280 30.721 29.460 -0.032 0.000 1.416 77 W HN 1.080 nan 8.180 nan 0.000 0.521 78 T N 0.869 115.649 114.554 0.377 0.000 2.923 78 T HA 0.509 4.859 4.350 0.000 0.000 0.311 78 T C -1.787 173.129 174.700 0.360 0.000 1.183 78 T CA -0.781 61.458 62.100 0.232 0.000 1.020 78 T CB 2.200 71.111 68.868 0.072 0.000 1.165 78 T HN 0.519 nan 8.240 nan 0.000 0.482 79 L N 2.460 123.879 121.223 0.327 0.000 2.257 79 L HA 0.582 4.922 4.340 0.000 0.000 0.290 79 L C -0.532 176.424 176.870 0.144 0.000 1.044 79 L CA -0.094 54.889 54.840 0.238 0.000 0.810 79 L CB 0.522 42.731 42.059 0.249 0.000 1.193 79 L HN 0.687 nan 8.230 nan 0.000 0.425 80 E N 3.645 123.915 120.200 0.117 0.000 2.183 80 E HA 0.287 4.638 4.350 0.000 0.000 0.271 80 E C -1.135 175.508 176.600 0.072 0.000 0.919 80 E CA -0.670 55.783 56.400 0.088 0.000 0.781 80 E CB 1.800 31.554 29.700 0.091 0.000 1.140 80 E HN 0.501 nan 8.360 nan 0.000 0.402 81 D N 1.602 122.037 120.400 0.058 0.000 2.348 81 D HA 0.151 4.791 4.640 0.000 0.000 0.253 81 D C 0.071 176.397 176.300 0.043 0.000 1.161 81 D CA 0.046 54.074 54.000 0.047 0.000 0.876 81 D CB 0.826 41.649 40.800 0.038 0.000 1.160 81 D HN 0.115 nan 8.370 nan 0.000 0.459 82 R N 2.003 122.527 120.500 0.041 0.000 2.711 82 R HA 0.114 4.455 4.340 0.000 0.000 0.350 82 R C 0.127 176.443 176.300 0.027 0.000 1.146 82 R CA -0.400 55.722 56.100 0.037 0.000 1.190 82 R CB 0.313 30.642 30.300 0.048 0.000 1.312 82 R HN 0.250 nan 8.270 nan 0.000 0.635 86 R N 4.738 125.223 120.500 -0.024 0.000 2.265 86 R HA 0.760 5.100 4.340 0.000 0.000 0.328 86 R C -1.187 175.093 176.300 -0.034 0.000 0.969 86 R CA -0.527 55.553 56.100 -0.033 0.000 0.832 86 R CB 1.071 31.353 30.300 -0.031 0.000 1.139 86 R HN 0.723 nan 8.270 nan 0.000 0.457 87 I N 5.231 125.776 120.570 -0.042 0.000 2.321 87 I HA 0.257 4.427 4.170 0.000 0.000 0.291 87 I C -0.593 175.492 176.117 -0.053 0.000 0.998 87 I CA -0.954 60.323 61.300 -0.039 0.000 1.227 87 I CB 1.921 39.901 38.000 -0.033 0.000 1.368 87 I HN 0.289 nan 8.210 nan 0.000 0.466 88 V N 7.715 127.599 119.914 -0.050 0.000 2.378 88 V HA 0.440 4.560 4.120 0.000 0.000 0.288 88 V C -0.001 176.056 176.094 -0.061 0.000 1.016 88 V CA -0.507 61.753 62.300 -0.066 0.000 0.840 88 V CB 1.461 33.248 31.823 -0.060 0.000 0.994 88 V HN 0.489 nan 8.190 nan 0.000 0.431 89 L N 3.661 124.833 121.223 -0.085 0.000 2.325 89 L HA 0.621 4.961 4.340 0.000 0.000 0.278 89 L C 0.262 177.080 176.870 -0.088 0.000 1.023 89 L CA -0.430 54.370 54.840 -0.067 0.000 0.811 89 L CB 2.085 44.109 42.059 -0.058 0.000 1.249 89 L HN 0.493 nan 8.230 nan 0.000 0.431 90 T N 1.735 116.262 114.554 -0.045 0.000 2.744 90 T HA 0.258 4.608 4.350 0.000 0.000 0.291 90 T C -0.041 174.656 174.700 -0.006 0.000 0.957 90 T CA -0.702 61.373 62.100 -0.040 0.000 1.002 90 T CB 0.656 69.511 68.868 -0.020 0.000 0.919 90 T HN 0.381 nan 8.240 nan 0.000 0.468 91 K N 2.216 122.603 120.400 -0.022 0.000 2.401 91 K HA 0.122 4.442 4.320 0.000 0.000 0.278 91 K C 1.340 177.990 176.600 0.083 0.000 1.018 91 K CA -0.205 56.127 56.287 0.075 0.000 0.981 91 K CB 0.464 32.998 32.500 0.057 0.000 0.933 91 K HN 0.498 nan 8.250 nan 0.000 0.477 92 T N 2.568 117.193 114.554 0.118 0.000 2.708 92 T HA -0.122 4.228 4.350 0.000 0.000 0.266 92 T C 0.203 174.943 174.700 0.067 0.000 1.037 92 T CA 1.335 63.481 62.100 0.077 0.000 1.146 92 T CB 0.066 68.978 68.868 0.073 0.000 0.865 92 T HN 0.411 nan 8.240 nan 0.000 0.435 93 K N 1.337 121.794 120.400 0.096 0.000 2.265 93 K HA 0.420 4.740 4.320 0.000 0.000 0.267 93 K C 0.082 176.733 176.600 0.085 0.000 0.994 93 K CA -0.254 56.081 56.287 0.079 0.000 0.860 93 K CB 1.400 33.947 32.500 0.077 0.000 1.099 93 K HN 0.039 nan 8.250 nan 0.000 0.448 94 R N 1.672 122.200 120.500 0.047 0.000 2.652 94 R HA 0.137 4.477 4.340 0.000 0.000 0.372 94 R C -0.683 175.627 176.300 0.016 0.000 1.104 94 R CA -0.367 55.747 56.100 0.024 0.000 1.072 94 R CB 0.384 30.687 30.300 0.005 0.000 1.367 94 R HN 0.573 nan 8.270 nan 0.000 0.577 95 D N 0.249 120.666 120.400 0.028 0.000 2.312 95 D HA 0.142 4.782 4.640 0.000 0.000 0.248 95 D C 1.080 177.394 176.300 0.023 0.000 1.086 95 D CA -0.160 53.852 54.000 0.021 0.000 0.948 95 D CB 1.317 42.130 40.800 0.023 0.000 1.162 95 D HN 0.038 nan 8.370 nan 0.000 0.446 96 A N 1.203 124.032 122.820 0.015 0.000 2.024 96 A HA -0.137 4.183 4.320 0.000 0.000 0.220 96 A C 1.924 179.522 177.584 0.024 0.000 1.164 96 A CA 2.011 54.057 52.037 0.014 0.000 0.643 96 A CB -0.569 18.438 19.000 0.011 0.000 0.806 96 A HN 0.595 nan 8.150 nan 0.000 0.451 97 A N -0.110 122.726 122.820 0.026 0.000 2.172 97 A HA -0.078 4.243 4.320 0.000 0.000 0.216 97 A C 0.986 178.599 177.584 0.049 0.000 1.154 97 A CA 1.095 53.149 52.037 0.028 0.000 0.701 97 A CB -0.600 18.412 19.000 0.019 0.000 0.789 97 A HN 0.655 nan 8.150 nan 0.000 0.465 98 N N -0.430 118.313 118.700 0.072 0.000 3.209 98 N HA 0.248 4.988 4.740 0.000 0.000 0.309 98 N C -0.757 174.874 175.510 0.202 0.000 1.384 98 N CA -0.187 52.945 53.050 0.136 0.000 1.173 98 N CB 0.369 38.946 38.487 0.149 0.000 1.460 98 N HN 0.320 nan 8.380 nan 0.000 0.534 99 C N 1.760 121.151 119.300 0.152 0.000 2.373 99 C HA 0.286 4.746 4.460 0.000 0.000 0.354 99 C C -0.037 175.116 174.990 0.272 0.000 1.249 99 C CA -1.006 58.107 59.018 0.158 0.000 1.784 99 C CB -1.210 26.573 27.740 0.072 0.000 2.408 99 C HN 0.528 nan 8.230 nan 0.000 0.542 100 W N 4.723 126.012 121.300 -0.018 0.000 2.253 100 W HA 0.273 4.933 4.660 0.000 0.000 0.322 100 W C 1.617 178.128 176.519 -0.014 0.000 1.342 100 W CA -0.245 57.092 57.345 -0.013 0.000 1.218 100 W CB 0.125 29.580 29.460 -0.008 0.000 1.205 100 W HN 0.804 nan 8.180 nan 0.000 0.551 101 T N -1.567 113.081 114.554 0.156 0.000 3.086 101 T HA 0.224 4.574 4.350 0.000 0.000 0.250 101 T C 0.498 175.251 174.700 0.088 0.000 1.074 101 T CA 0.056 62.207 62.100 0.085 0.000 0.988 101 T CB 0.349 69.231 68.868 0.023 0.000 0.988 101 T HN 0.218 nan 8.240 nan 0.000 0.530 102 S N -0.647 115.131 115.700 0.128 0.000 2.596 102 S HA 0.574 5.044 4.470 0.000 0.000 0.270 102 S C 0.047 174.798 174.600 0.252 0.000 1.155 102 S CA -0.798 57.486 58.200 0.140 0.000 0.827 102 S CB 1.623 64.859 63.200 0.060 0.000 1.130 102 S HN 0.103 nan 8.310 nan 0.000 0.467 103 L N 2.939 124.330 121.223 0.279 0.000 2.068 103 L HA 0.499 4.839 4.340 0.000 0.000 0.204 103 L C 0.043 177.092 176.870 0.299 0.000 1.076 103 L CA 1.727 56.782 54.840 0.359 0.000 0.753 103 L CB -0.381 41.839 42.059 0.269 0.000 0.910 103 L HN 0.657 nan 8.230 nan 0.000 0.439 104 L N -0.945 120.410 121.223 0.220 0.000 2.313 104 L HA 0.270 4.610 4.340 0.000 0.000 0.268 104 L C 1.412 178.282 176.870 0.000 0.000 1.010 104 L CA -0.462 54.443 54.840 0.107 0.000 0.814 104 L CB 1.224 43.366 42.059 0.139 0.000 1.304 104 L HN 0.030 nan 8.230 nan 0.000 0.441 105 E N 0.394 120.562 120.200 -0.052 0.000 2.114 105 E HA -0.199 4.151 4.350 0.000 0.000 0.199 105 E C 0.529 177.089 176.600 -0.066 0.000 1.008 105 E CA 1.858 58.209 56.400 -0.082 0.000 0.810 105 E CB 0.220 29.872 29.700 -0.080 0.000 0.739 105 E HN 0.644 nan 8.360 nan 0.000 0.456 106 S N -0.565 115.097 115.700 -0.063 0.000 2.843 106 S HA 0.280 4.750 4.470 0.000 0.000 0.249 106 S C -0.499 174.027 174.600 -0.123 0.000 1.047 106 S CA -0.481 57.672 58.200 -0.079 0.000 1.042 106 S CB 1.108 64.265 63.200 -0.072 0.000 0.936 106 S HN 0.201 nan 8.310 nan 0.000 0.531 107 E N 0.310 120.425 120.200 -0.141 0.000 2.388 107 E HA 0.385 4.735 4.350 0.000 0.000 0.280 107 E C -1.485 174.983 176.600 -0.221 0.000 1.019 107 E CA -0.823 55.376 56.400 -0.335 0.000 0.806 107 E CB 0.897 30.264 29.700 -0.556 0.000 1.246 107 E HN 0.152 nan 8.360 nan 0.000 0.443 108 Y N -1.240 119.070 120.300 0.016 0.000 3.178 108 Y HA -0.214 4.336 4.550 0.000 0.000 0.200 108 Y C -0.350 175.567 175.900 0.029 0.000 1.427 108 Y CA 0.509 58.623 58.100 0.023 0.000 1.250 108 Y CB -2.233 36.246 38.460 0.032 0.000 1.421 108 Y HN 0.508 nan 8.280 nan 0.000 0.506 109 A N 0.255 123.131 122.820 0.093 0.000 2.354 109 A HA 0.832 5.152 4.320 0.000 0.000 0.269 109 A C 0.669 178.296 177.584 0.071 0.000 1.109 109 A CA -0.051 52.025 52.037 0.065 0.000 0.800 109 A CB 0.576 19.587 19.000 0.018 0.000 1.045 109 A HN 1.178 nan 8.150 nan 0.000 0.489 110 A N 2.343 125.201 122.820 0.063 0.000 2.354 110 A HA 0.530 4.850 4.320 0.000 0.000 0.269 110 A C 0.213 177.817 177.584 0.033 0.000 1.109 110 A CA -0.148 51.919 52.037 0.051 0.000 0.800 110 A CB -0.073 18.956 19.000 0.047 0.000 1.045 110 A HN 1.012 nan 8.150 nan 0.000 0.489 111 D N 2.064 122.490 120.400 0.043 0.000 2.361 111 D HA 0.242 4.882 4.640 0.000 0.000 0.239 111 D C -2.098 174.201 176.300 -0.002 0.000 1.200 111 D CA -1.345 52.677 54.000 0.036 0.000 0.915 111 D CB 0.061 40.910 40.800 0.083 0.000 1.170 111 D HN 0.151 nan 8.370 nan 0.000 0.444 112 P HA -0.091 nan 4.420 nan 0.000 0.218 112 P C 0.839 177.936 177.300 -0.340 0.000 1.148 112 P CA 1.307 64.254 63.100 -0.256 0.000 0.822 112 P CB -0.037 31.427 31.700 -0.392 0.000 0.784 113 W N -0.943 120.355 121.300 -0.003 0.000 2.409 113 W HA -0.086 4.574 4.660 -0.000 0.000 0.299 113 W C 2.238 178.751 176.519 -0.011 0.000 1.203 113 W CA 0.359 57.700 57.345 -0.007 0.000 1.298 113 W CB -1.211 28.245 29.460 -0.006 0.000 1.127 113 W HN -0.289 nan 8.180 nan 0.000 0.528 114 V N 0.531 120.562 119.914 0.195 0.000 2.343 114 V HA -0.333 3.787 4.120 0.000 0.000 0.247 114 V C 2.120 178.245 176.094 0.051 0.000 1.051 114 V CA 1.944 64.304 62.300 0.100 0.000 1.036 114 V CB -1.109 30.755 31.823 0.068 0.000 0.654 114 V HN 0.255 nan 8.190 nan 0.000 0.451 115 Q N -0.215 119.598 119.800 0.020 0.000 2.112 115 Q HA -0.312 4.028 4.340 0.000 0.000 0.206 115 Q C 2.118 178.110 176.000 -0.013 0.000 0.987 115 Q CA 2.234 58.033 55.803 -0.006 0.000 0.858 115 Q CB -0.309 28.405 28.738 -0.040 0.000 0.905 115 Q HN 0.715 nan 8.270 nan 0.000 0.420 116 D N 0.034 120.420 120.400 -0.024 0.000 2.117 116 D HA -0.109 4.531 4.640 0.000 0.000 0.198 116 D C 0.482 176.802 176.300 0.034 0.000 0.982 116 D CA 0.730 54.724 54.000 -0.009 0.000 0.828 116 D CB 0.229 41.022 40.800 -0.012 0.000 0.967 116 D HN 0.174 nan 8.370 nan 0.000 0.464 120 R N 0.664 121.155 120.500 -0.015 0.000 2.105 120 R HA -0.114 4.226 4.340 0.000 0.000 0.239 120 R C 1.662 177.942 176.300 -0.033 0.000 1.135 120 R CA 1.654 57.740 56.100 -0.023 0.000 0.967 120 R CB -0.041 30.252 30.300 -0.013 0.000 0.861 120 R HN 0.011 nan 8.270 nan 0.000 0.442 121 K N 1.215 121.595 120.400 -0.033 0.000 2.057 121 K HA -0.051 4.269 4.320 0.000 0.000 0.206 121 K C 1.873 178.445 176.600 -0.046 0.000 1.050 121 K CA 1.223 57.483 56.287 -0.045 0.000 0.935 121 K CB -0.267 32.203 32.500 -0.050 0.000 0.715 121 K HN 0.085 nan 8.250 nan 0.000 0.439 122 L N 0.278 121.478 121.223 -0.038 0.000 2.046 122 L HA -0.180 4.160 4.340 0.000 0.000 0.208 122 L C 2.131 178.987 176.870 -0.023 0.000 1.077 122 L CA 1.866 56.685 54.840 -0.034 0.000 0.747 122 L CB -0.941 41.104 42.059 -0.023 0.000 0.896 122 L HN 0.294 nan 8.230 nan 0.000 0.432 123 T N 0.354 114.896 114.554 -0.020 0.000 2.746 123 T HA -0.188 4.162 4.350 0.000 0.000 0.267 123 T C 1.851 176.551 174.700 0.000 0.000 1.039 123 T CA 1.213 63.308 62.100 -0.008 0.000 1.142 123 T CB -0.220 68.632 68.868 -0.026 0.000 0.866 123 T HN 0.109 nan 8.240 nan 0.000 0.444 124 L N 1.156 122.358 121.223 -0.035 0.000 2.093 124 L HA 0.042 4.382 4.340 0.000 0.000 0.208 124 L C 2.405 179.236 176.870 -0.065 0.000 1.085 124 L CA 1.739 56.549 54.840 -0.050 0.000 0.755 124 L CB -0.558 41.457 42.059 -0.074 0.000 0.904 124 L HN 0.213 nan 8.230 nan 0.000 0.435 125 E N -0.559 119.602 120.200 -0.065 0.000 2.058 125 E HA -0.307 4.043 4.350 0.000 0.000 0.194 125 E C 2.368 178.927 176.600 -0.068 0.000 0.997 125 E CA 1.486 57.838 56.400 -0.080 0.000 0.801 125 E CB -0.064 29.597 29.700 -0.065 0.000 0.746 125 E HN 0.444 nan 8.360 nan 0.000 0.450 126 R N -0.379 120.105 120.500 -0.026 0.000 2.073 126 R HA -0.136 4.204 4.340 0.000 0.000 0.229 126 R C 2.264 178.561 176.300 -0.004 0.000 1.120 126 R CA 1.118 57.210 56.100 -0.012 0.000 0.967 126 R CB -0.398 29.909 30.300 0.013 0.000 0.862 126 R HN 0.125 nan 8.270 nan 0.000 0.436 127 F N 1.852 121.723 119.950 -0.132 0.000 2.126 127 F HA -0.217 4.310 4.527 0.000 0.000 0.299 127 F C 2.181 177.851 175.800 -0.216 0.000 1.096 127 F CA 1.895 59.809 58.000 -0.145 0.000 1.255 127 F CB -0.084 38.830 39.000 -0.143 0.000 0.997 127 F HN 0.128 nan 8.300 nan 0.000 0.479 128 Q N -0.200 119.436 119.800 -0.272 0.000 2.079 128 Q HA -0.224 4.116 4.340 0.000 0.000 0.200 128 Q C 2.307 178.181 176.000 -0.209 0.000 0.974 128 Q CA 1.556 57.094 55.803 -0.441 0.000 0.840 128 Q CB -0.333 28.101 28.738 -0.507 0.000 0.898 128 Q HN 0.377 nan 8.270 nan 0.000 0.430 129 K N 1.113 121.425 120.400 -0.147 0.000 2.147 129 K HA -0.187 4.133 4.320 0.000 0.000 0.205 129 K C 1.382 177.930 176.600 -0.087 0.000 1.049 129 K CA 1.271 57.504 56.287 -0.090 0.000 0.936 129 K CB 0.156 32.614 32.500 -0.069 0.000 0.722 129 K HN 0.217 nan 8.250 nan 0.000 0.446 130 E N -0.238 119.883 120.200 -0.132 0.000 2.435 130 E HA -0.002 4.348 4.350 0.000 0.000 0.195 130 E C -0.043 176.469 176.600 -0.148 0.000 1.029 130 E CA 0.232 56.552 56.400 -0.133 0.000 0.865 130 E CB 0.300 29.909 29.700 -0.152 0.000 0.833 130 E HN 0.252 nan 8.360 nan 0.000 0.510 131 N N 1.117 119.716 118.700 -0.169 0.000 2.679 131 N HA 0.091 4.831 4.740 0.000 0.000 0.302 131 N C -2.207 173.393 175.510 0.150 0.000 1.941 131 N CA -0.753 52.272 53.050 -0.043 0.000 0.875 131 N CB 1.169 39.497 38.487 -0.266 0.000 1.278 131 N HN 0.077 nan 8.380 nan 0.000 0.490 132 P HA -0.066 nan 4.420 nan 0.000 0.228 132 P C 1.392 178.779 177.300 0.144 0.000 1.151 132 P CA 0.825 63.987 63.100 0.104 0.000 0.770 132 P CB 0.201 31.927 31.700 0.043 0.000 0.786 133 G N -1.243 107.650 108.800 0.155 0.000 2.511 133 G HA2 -0.064 3.896 3.960 0.000 0.000 0.217 133 G HA3 -0.064 3.896 3.960 0.000 0.000 0.217 133 G C 0.291 175.187 174.900 -0.007 0.000 1.133 133 G CA -0.069 45.056 45.100 0.041 0.000 0.792 133 G HN 0.156 nan 8.290 nan 0.000 0.539 134 F N 0.570 120.572 119.950 0.087 0.000 2.375 134 F HA 0.390 4.917 4.527 0.000 0.000 0.333 134 F C 0.119 175.930 175.800 0.018 0.000 1.104 134 F CA -1.277 56.712 58.000 -0.019 0.000 1.149 134 F CB 1.377 40.290 39.000 -0.145 0.000 1.190 134 F HN -0.133 nan 8.300 nan 0.000 0.533 135 D N 1.957 122.362 120.400 0.009 0.000 2.232 135 D HA 0.230 4.870 4.640 0.000 0.000 0.242 135 D C -0.799 175.435 176.300 -0.110 0.000 1.093 135 D CA -0.214 53.818 54.000 0.053 0.000 0.845 135 D CB 0.324 41.131 40.800 0.012 0.000 1.124 135 D HN 0.233 nan 8.370 nan 0.000 0.467 136 F N 2.473 122.488 119.950 0.109 0.000 2.975 136 F HA 0.367 4.894 4.527 0.000 0.000 0.311 136 F C 0.635 176.472 175.800 0.062 0.000 1.239 136 F CA -0.307 57.750 58.000 0.096 0.000 1.282 136 F CB 0.163 39.222 39.000 0.098 0.000 1.071 136 F HN 0.176 nan 8.300 nan 0.000 0.516 137 S N 0.000 115.775 115.700 0.126 0.000 2.498 137 S HA 0.000 4.470 4.470 0.000 0.000 0.327 137 S CA 0.000 58.254 58.200 0.089 0.000 1.107 137 S CB 0.000 63.255 63.200 0.091 0.000 0.593 137 S HN 0.000 nan 8.310 nan 0.000 0.517