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 1nq3_1_B DATA FIRST_RESID 3 DATA SEQUENCE SLVRRIISTA KAPAAIGPYS QAVLVDRTIY ISGQLGMDPA SGQLVPGGVV DATA SEQUENCE EEAKQALTNI GEILKAAGCD FTNVVKATVL LADINDFSAV NDVYKQYFQS DATA SEQUENCE SFPARAAYQV AALPKGGRVE IEAIAVQGPL TTA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.606 174.600 0.011 0.000 1.055 3 S CA 0.000 58.205 58.200 0.009 0.000 1.107 3 S CB 0.000 63.204 63.200 0.007 0.000 0.593 4 L N 3.783 125.013 121.223 0.013 0.000 2.331 4 L HA 0.738 5.078 4.340 0.000 0.000 0.275 4 L C 0.279 177.158 176.870 0.016 0.000 1.022 4 L CA -1.144 53.706 54.840 0.016 0.000 0.812 4 L CB 1.816 43.888 42.059 0.022 0.000 1.257 4 L HN 0.490 nan 8.230 nan 0.000 0.435 5 V N 4.040 123.964 119.914 0.016 0.000 2.509 5 V HA 0.465 4.585 4.120 0.000 0.000 0.284 5 V C -0.299 175.807 176.094 0.021 0.000 1.047 5 V CA -0.332 61.977 62.300 0.015 0.000 0.952 5 V CB 1.374 33.204 31.823 0.011 0.000 0.988 5 V HN 0.744 nan 8.190 nan 0.000 0.469 6 R N 6.432 126.944 120.500 0.020 0.000 2.513 6 R HA 0.597 4.937 4.340 0.000 0.000 0.301 6 R C -1.013 175.299 176.300 0.020 0.000 0.968 6 R CA -0.713 55.403 56.100 0.027 0.000 0.872 6 R CB 1.783 32.099 30.300 0.027 0.000 1.177 6 R HN 1.002 nan 8.270 nan 0.000 0.444 7 R N 3.528 124.041 120.500 0.021 0.000 2.673 7 R HA 0.453 4.793 4.340 0.000 0.000 0.281 7 R C -0.682 175.626 176.300 0.013 0.000 0.991 7 R CA -0.872 55.236 56.100 0.012 0.000 0.896 7 R CB 1.167 31.471 30.300 0.005 0.000 1.201 7 R HN 0.234 nan 8.270 nan 0.000 0.457 8 I N 4.112 124.685 120.570 0.005 0.000 2.416 8 I HA 0.189 4.359 4.170 0.000 0.000 0.288 8 I C 0.323 176.434 176.117 -0.009 0.000 1.051 8 I CA -0.791 60.509 61.300 -0.000 0.000 1.375 8 I CB 0.621 38.614 38.000 -0.011 0.000 1.407 8 I HN 0.624 nan 8.210 nan 0.000 0.516 9 I N 4.983 125.549 120.570 -0.008 0.000 2.428 9 I HA 0.271 4.441 4.170 0.000 0.000 0.289 9 I C 0.560 176.659 176.117 -0.030 0.000 1.019 9 I CA -0.027 61.262 61.300 -0.017 0.000 1.351 9 I CB 1.225 39.216 38.000 -0.015 0.000 1.412 9 I HN 0.537 nan 8.210 nan 0.000 0.513 10 S N 4.260 119.940 115.700 -0.033 0.000 2.603 10 S HA 0.676 5.146 4.470 0.000 0.000 0.274 10 S C -0.802 173.776 174.600 -0.036 0.000 1.168 10 S CA -0.292 57.883 58.200 -0.042 0.000 0.963 10 S CB 1.218 64.391 63.200 -0.045 0.000 1.078 10 S HN 0.674 nan 8.310 nan 0.000 0.477 11 T N 3.235 117.767 114.554 -0.037 0.000 2.912 11 T HA 0.599 4.949 4.350 0.000 0.000 0.299 11 T C 0.822 175.505 174.700 -0.028 0.000 1.052 11 T CA -0.188 61.893 62.100 -0.031 0.000 0.996 11 T CB 1.720 70.569 68.868 -0.032 0.000 1.070 11 T HN 0.720 nan 8.240 nan 0.000 0.465 12 A N 1.404 124.211 122.820 -0.022 0.000 2.208 12 A HA 0.100 4.420 4.320 0.000 0.000 0.209 12 A C 1.776 179.352 177.584 -0.013 0.000 1.161 12 A CA 0.574 52.600 52.037 -0.018 0.000 0.782 12 A CB -0.142 18.849 19.000 -0.015 0.000 0.816 12 A HN 0.498 nan 8.150 nan 0.000 0.477 13 K N 0.260 120.652 120.400 -0.014 0.000 2.487 13 K HA 0.335 4.655 4.320 0.000 0.000 0.192 13 K C 0.251 176.847 176.600 -0.007 0.000 1.027 13 K CA 0.744 57.026 56.287 -0.010 0.000 1.054 13 K CB -0.269 32.224 32.500 -0.013 0.000 0.824 13 K HN 0.450 nan 8.250 nan 0.000 0.510 14 A N 1.978 124.792 122.820 -0.009 0.000 2.539 14 A HA 0.510 4.830 4.320 0.000 0.000 0.296 14 A C -2.740 174.844 177.584 -0.000 0.000 1.073 14 A CA -1.699 50.336 52.037 -0.003 0.000 0.700 14 A CB 1.369 20.363 19.000 -0.009 0.000 1.296 14 A HN -0.154 nan 8.150 nan 0.000 0.405 15 P HA 0.160 nan 4.420 nan 0.000 0.261 15 P C 0.186 177.488 177.300 0.004 0.000 1.173 15 P CA 0.664 63.775 63.100 0.019 0.000 0.760 15 P CB 0.365 32.089 31.700 0.040 0.000 0.783 16 A N 3.698 126.513 122.820 -0.009 0.000 2.498 16 A HA 0.391 4.711 4.320 0.000 0.000 0.239 16 A C 0.826 178.362 177.584 -0.081 0.000 1.068 16 A CA 0.007 52.016 52.037 -0.045 0.000 0.766 16 A CB -0.218 18.761 19.000 -0.035 0.000 1.003 16 A HN 0.616 nan 8.150 nan 0.000 0.497 17 A N 3.589 126.278 122.820 -0.218 0.000 2.539 17 A HA 0.506 4.826 4.320 0.000 0.000 0.306 17 A C -0.003 177.350 177.584 -0.384 0.000 1.392 17 A CA -0.315 51.383 52.037 -0.565 0.000 1.060 17 A CB -0.501 17.978 19.000 -0.868 0.000 1.134 17 A HN 0.589 nan 8.150 nan 0.000 0.542 18 I N 2.714 123.227 120.570 -0.095 0.000 2.304 18 I HA 0.589 4.759 4.170 0.000 0.000 0.291 18 I C 0.914 177.130 176.117 0.165 0.000 1.018 18 I CA 0.707 62.026 61.300 0.031 0.000 1.260 18 I CB -0.297 37.745 38.000 0.071 0.000 1.390 18 I HN 0.933 nan 8.210 nan 0.000 0.475 19 G N 8.929 117.784 108.800 0.092 0.000 2.362 19 G HA2 -0.056 3.904 3.960 0.000 0.000 0.517 19 G HA3 -0.056 3.904 3.960 0.000 0.000 0.517 19 G C -2.645 172.351 174.900 0.160 0.000 1.256 19 G CA -0.827 44.366 45.100 0.155 0.000 1.027 19 G HN 0.443 nan 8.290 nan 0.000 0.491 20 P HA 0.338 nan 4.420 nan 0.000 0.238 20 P C -0.914 176.529 177.300 0.238 0.000 1.714 20 P CA 0.676 63.862 63.100 0.144 0.000 0.908 20 P CB -1.019 30.736 31.700 0.093 0.000 1.893 21 Y N -2.764 117.538 120.300 0.003 0.000 2.656 21 Y HA 0.668 5.218 4.550 0.000 0.000 0.334 21 Y C -1.233 174.671 175.900 0.007 0.000 1.179 21 Y CA -1.465 56.638 58.100 0.005 0.000 1.050 21 Y CB 0.283 38.748 38.460 0.007 0.000 1.308 21 Y HN -0.196 nan 8.280 nan 0.000 0.456 22 S N 1.332 117.003 115.700 -0.047 0.000 2.566 22 S HA 0.289 4.759 4.470 0.000 0.000 0.298 22 S C 0.336 174.896 174.600 -0.068 0.000 1.083 22 S CA -0.885 57.230 58.200 -0.142 0.000 0.978 22 S CB 1.940 65.118 63.200 -0.037 0.000 1.073 22 S HN 0.819 nan 8.310 nan 0.000 0.491 23 Q N 0.616 120.355 119.800 -0.103 0.000 2.096 23 Q HA 0.028 4.368 4.340 0.000 0.000 0.204 23 Q C 0.468 176.495 176.000 0.045 0.000 0.982 23 Q CA 1.213 57.008 55.803 -0.014 0.000 0.850 23 Q CB 0.000 28.716 28.738 -0.036 0.000 0.901 23 Q HN 0.739 nan 8.270 nan 0.000 0.422 24 A N -0.583 122.256 122.820 0.031 0.000 2.604 24 A HA 0.572 4.893 4.320 0.000 0.000 0.295 24 A C -1.549 176.071 177.584 0.061 0.000 1.067 24 A CA -0.668 51.404 52.037 0.059 0.000 0.683 24 A CB 1.806 20.825 19.000 0.032 0.000 1.281 24 A HN -0.040 nan 8.150 nan 0.000 0.407 25 V N 1.971 121.950 119.914 0.107 0.000 2.483 25 V HA 0.489 4.609 4.120 0.000 0.000 0.297 25 V C -0.440 175.734 176.094 0.133 0.000 1.027 25 V CA -0.385 61.979 62.300 0.108 0.000 0.855 25 V CB 1.535 33.427 31.823 0.115 0.000 0.995 25 V HN 0.831 nan 8.190 nan 0.000 0.424 26 L N 6.185 127.455 121.223 0.078 0.000 2.265 26 L HA 0.763 5.103 4.340 0.000 0.000 0.289 26 L C -0.864 176.051 176.870 0.074 0.000 1.033 26 L CA -0.334 54.542 54.840 0.061 0.000 0.814 26 L CB 1.432 43.504 42.059 0.022 0.000 1.203 26 L HN 0.542 nan 8.230 nan 0.000 0.423 27 V N 5.794 125.771 119.914 0.104 0.000 2.443 27 V HA 0.409 4.529 4.120 0.000 0.000 0.293 27 V C 0.161 176.298 176.094 0.073 0.000 1.021 27 V CA 0.289 62.647 62.300 0.097 0.000 0.848 27 V CB 1.232 33.137 31.823 0.138 0.000 0.998 27 V HN 1.087 nan 8.190 nan 0.000 0.424 28 D N 4.977 125.404 120.400 0.045 0.000 4.566 28 D HA -0.282 4.358 4.640 0.000 0.000 0.168 28 D C 1.201 177.512 176.300 0.019 0.000 0.658 28 D CA 2.250 56.269 54.000 0.031 0.000 1.285 28 D CB -0.473 40.350 40.800 0.038 0.000 0.770 28 D HN 0.688 nan 8.370 nan 0.000 0.517 29 R N -0.237 120.271 120.500 0.014 0.000 2.487 29 R HA 0.402 4.742 4.340 0.000 0.000 0.272 29 R C -0.517 175.766 176.300 -0.028 0.000 0.928 29 R CA 0.817 56.914 56.100 -0.005 0.000 1.077 29 R CB 0.749 31.046 30.300 -0.005 0.000 1.265 29 R HN 0.268 nan 8.270 nan 0.000 0.537 30 T N 0.932 115.467 114.554 -0.032 0.000 2.795 30 T HA 0.485 4.835 4.350 0.000 0.000 0.282 30 T C -0.136 174.471 174.700 -0.155 0.000 0.980 30 T CA -0.310 61.715 62.100 -0.127 0.000 1.012 30 T CB 1.412 70.177 68.868 -0.171 0.000 0.936 30 T HN 0.015 nan 8.240 nan 0.000 0.457 31 I N 3.483 123.916 120.570 -0.228 0.000 2.330 31 I HA 0.324 4.494 4.170 0.000 0.000 0.289 31 I C -0.917 175.051 176.117 -0.249 0.000 1.001 31 I CA -0.889 60.322 61.300 -0.148 0.000 1.193 31 I CB 0.829 38.779 38.000 -0.083 0.000 1.345 31 I HN 0.594 nan 8.210 nan 0.000 0.461 32 Y N 6.676 126.989 120.300 0.022 0.000 2.353 32 Y HA 0.510 5.060 4.550 0.000 0.000 0.340 32 Y C 0.200 176.120 175.900 0.033 0.000 0.972 32 Y CA -0.485 57.634 58.100 0.031 0.000 1.157 32 Y CB 1.000 39.480 38.460 0.034 0.000 1.157 32 Y HN 0.372 nan 8.280 nan 0.000 0.495 33 I N 2.670 123.328 120.570 0.147 0.000 2.377 33 I HA 0.260 4.430 4.170 0.000 0.000 0.293 33 I C 0.135 176.329 176.117 0.128 0.000 0.987 33 I CA -0.571 60.794 61.300 0.107 0.000 1.185 33 I CB 1.419 39.453 38.000 0.057 0.000 1.341 33 I HN 0.545 nan 8.210 nan 0.000 0.455 34 S N 3.467 119.247 115.700 0.134 0.000 2.576 34 S HA 0.178 4.648 4.470 0.000 0.000 0.272 34 S C 0.611 175.276 174.600 0.107 0.000 1.352 34 S CA -0.537 57.750 58.200 0.144 0.000 1.021 34 S CB 0.849 64.192 63.200 0.239 0.000 0.887 34 S HN 0.824 nan 8.310 nan 0.000 0.542 35 G N 1.726 110.572 108.800 0.076 0.000 2.380 35 G HA2 0.258 4.218 3.960 0.000 0.000 0.242 35 G HA3 0.258 4.218 3.960 0.000 0.000 0.242 35 G C -0.453 174.483 174.900 0.060 0.000 1.298 35 G CA -0.352 44.781 45.100 0.055 0.000 0.878 35 G HN 0.489 nan 8.290 nan 0.000 0.542 36 Q N 0.974 120.807 119.800 0.055 0.000 2.309 36 Q HA 0.523 4.863 4.340 0.000 0.000 0.264 36 Q C -0.024 175.998 176.000 0.036 0.000 1.008 36 Q CA -0.504 55.329 55.803 0.051 0.000 0.853 36 Q CB 2.516 31.282 28.738 0.046 0.000 1.314 36 Q HN 0.455 nan 8.270 nan 0.000 0.448 37 L N -0.673 120.571 121.223 0.034 0.000 2.347 37 L HA 0.592 4.932 4.340 0.000 0.000 0.268 37 L C 1.236 178.121 176.870 0.024 0.000 1.019 37 L CA -0.941 53.914 54.840 0.025 0.000 0.806 37 L CB 0.841 42.913 42.059 0.023 0.000 1.339 37 L HN 0.784 nan 8.230 nan 0.000 0.463 38 G N 0.846 109.659 108.800 0.021 0.000 3.471 38 G HA2 0.261 4.221 3.960 0.000 0.000 0.254 38 G HA3 0.261 4.221 3.960 0.000 0.000 0.254 38 G C 0.068 174.982 174.900 0.023 0.000 1.199 38 G CA -0.267 44.846 45.100 0.021 0.000 1.683 38 G HN 0.306 nan 8.290 nan 0.000 0.625 39 M N 0.816 120.431 119.600 0.025 0.000 2.216 39 M HA 0.171 4.651 4.480 0.000 0.000 0.356 39 M C -0.158 176.157 176.300 0.024 0.000 1.205 39 M CA -0.571 54.745 55.300 0.026 0.000 1.122 39 M CB 1.348 33.967 32.600 0.032 0.000 1.571 39 M HN 0.057 nan 8.290 nan 0.000 0.464 40 D N 4.498 124.911 120.400 0.022 0.000 2.348 40 D HA 0.123 4.763 4.640 0.000 0.000 0.253 40 D C -1.915 174.396 176.300 0.018 0.000 1.161 40 D CA -1.591 52.421 54.000 0.020 0.000 0.876 40 D CB 1.551 42.362 40.800 0.018 0.000 1.160 40 D HN 0.269 nan 8.370 nan 0.000 0.459 41 P HA -0.120 nan 4.420 nan 0.000 0.218 41 P C 0.632 177.938 177.300 0.010 0.000 1.148 41 P CA 1.351 64.458 63.100 0.012 0.000 0.822 41 P CB 0.330 32.036 31.700 0.009 0.000 0.784 42 A N -0.148 122.678 122.820 0.010 0.000 1.844 42 A HA -0.090 4.231 4.320 0.000 0.000 0.212 42 A C 2.305 179.895 177.584 0.010 0.000 1.221 42 A CA 1.831 53.873 52.037 0.008 0.000 0.607 42 A CB -1.448 17.557 19.000 0.008 0.000 0.878 42 A HN 0.272 nan 8.150 nan 0.000 0.451 43 S N -1.228 114.479 115.700 0.011 0.000 2.507 43 S HA 0.267 4.737 4.470 0.000 0.000 0.235 43 S C 1.612 176.221 174.600 0.015 0.000 0.988 43 S CA 1.251 59.458 58.200 0.012 0.000 0.944 43 S CB -0.633 62.574 63.200 0.012 0.000 0.762 43 S HN 2.007 nan 8.310 nan 0.000 0.526 44 G N 0.350 109.160 108.800 0.017 0.000 2.196 44 G HA2 -0.260 3.700 3.960 0.000 0.000 0.268 44 G HA3 -0.260 3.700 3.960 0.000 0.000 0.268 44 G C 0.031 174.945 174.900 0.023 0.000 0.975 44 G CA 0.633 45.746 45.100 0.022 0.000 0.648 44 G HN 0.572 nan 8.290 nan 0.000 0.538 45 Q N -0.675 119.137 119.800 0.019 0.000 2.204 45 Q HA 0.639 4.979 4.340 0.000 0.000 0.254 45 Q C 0.844 176.856 176.000 0.019 0.000 0.981 45 Q CA -0.760 55.054 55.803 0.018 0.000 0.897 45 Q CB 1.320 30.068 28.738 0.016 0.000 1.273 45 Q HN 0.375 nan 8.270 nan 0.000 0.464 46 L N 1.297 122.531 121.223 0.018 0.000 2.416 46 L HA 0.161 4.501 4.340 0.000 0.000 0.272 46 L C 0.513 177.394 176.870 0.018 0.000 1.161 46 L CA -0.646 54.205 54.840 0.019 0.000 0.845 46 L CB 0.467 42.536 42.059 0.017 0.000 1.119 46 L HN 0.366 nan 8.230 nan 0.000 0.464 47 V N 1.526 121.452 119.914 0.019 0.000 2.811 47 V HA 0.316 4.436 4.120 0.000 0.000 0.302 47 V C -1.834 174.271 176.094 0.018 0.000 1.063 47 V CA -1.371 60.941 62.300 0.019 0.000 1.088 47 V CB -0.032 31.804 31.823 0.022 0.000 0.982 47 V HN 0.652 nan 8.190 nan 0.000 0.485 48 P HA 0.510 nan 4.420 nan 0.000 0.276 48 P C 0.672 177.981 177.300 0.016 0.000 1.252 48 P CA 0.703 63.812 63.100 0.015 0.000 0.802 48 P CB 1.363 33.071 31.700 0.013 0.000 1.035 49 G N -1.414 107.395 108.800 0.015 0.000 2.284 49 G HA2 0.202 4.162 3.960 0.000 0.000 0.201 49 G HA3 0.202 4.162 3.960 0.000 0.000 0.201 49 G C 0.434 175.344 174.900 0.017 0.000 0.998 49 G CA 0.257 45.367 45.100 0.016 0.000 0.651 49 G HN 1.068 nan 8.290 nan 0.000 0.489 50 G N -1.697 107.113 108.800 0.017 0.000 2.660 50 G HA2 0.139 4.099 3.960 0.000 0.000 0.247 50 G HA3 0.139 4.099 3.960 0.000 0.000 0.247 50 G C 0.986 175.898 174.900 0.020 0.000 1.328 50 G CA 0.895 46.005 45.100 0.017 0.000 0.884 50 G HN 1.616 nan 8.290 nan 0.000 0.531 51 V N 0.110 120.036 119.914 0.020 0.000 2.370 51 V HA -0.205 3.915 4.120 0.000 0.000 0.252 51 V C 3.026 179.135 176.094 0.025 0.000 1.068 51 V CA 3.467 65.780 62.300 0.021 0.000 1.061 51 V CB -0.636 31.199 31.823 0.021 0.000 0.656 51 V HN 1.114 nan 8.190 nan 0.000 0.455 52 V N -0.013 119.916 119.914 0.025 0.000 2.295 52 V HA -0.173 3.947 4.120 0.000 0.000 0.246 52 V C 2.640 178.757 176.094 0.039 0.000 1.049 52 V CA 2.286 64.605 62.300 0.031 0.000 1.024 52 V CB -0.706 31.133 31.823 0.027 0.000 0.648 52 V HN 0.578 nan 8.190 nan 0.000 0.447 53 E N -0.121 120.099 120.200 0.034 0.000 2.152 53 E HA -0.166 4.184 4.350 0.000 0.000 0.192 53 E C 2.189 178.811 176.600 0.036 0.000 0.983 53 E CA 0.839 57.261 56.400 0.037 0.000 0.818 53 E CB -0.173 29.545 29.700 0.029 0.000 0.758 53 E HN 0.693 nan 8.360 nan 0.000 0.467 54 E N 0.833 121.051 120.200 0.029 0.000 2.106 54 E HA -0.115 4.235 4.350 0.000 0.000 0.192 54 E C 2.034 178.648 176.600 0.024 0.000 0.984 54 E CA 0.911 57.326 56.400 0.025 0.000 0.806 54 E CB -0.060 29.653 29.700 0.022 0.000 0.750 54 E HN 0.171 nan 8.360 nan 0.000 0.458 55 A N 1.889 124.727 122.820 0.030 0.000 1.902 55 A HA -0.221 4.099 4.320 0.000 0.000 0.217 55 A C 1.968 179.558 177.584 0.010 0.000 1.181 55 A CA 1.435 53.490 52.037 0.030 0.000 0.623 55 A CB -0.279 18.752 19.000 0.051 0.000 0.818 55 A HN 0.046 nan 8.150 nan 0.000 0.443 56 K N -0.961 119.469 120.400 0.050 0.000 2.032 56 K HA -0.237 4.083 4.320 0.000 0.000 0.209 56 K C 2.391 179.006 176.600 0.025 0.000 1.048 56 K CA 1.762 58.101 56.287 0.087 0.000 0.927 56 K CB -0.163 32.417 32.500 0.133 0.000 0.712 56 K HN 0.484 nan 8.250 nan 0.000 0.441 57 Q N 0.894 120.711 119.800 0.028 0.000 2.084 57 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 57 Q C 1.905 177.904 176.000 -0.002 0.000 0.978 57 Q CA 1.922 57.738 55.803 0.022 0.000 0.844 57 Q CB -0.330 28.424 28.738 0.026 0.000 0.898 57 Q HN 0.310 nan 8.270 nan 0.000 0.426 58 A N 0.079 122.893 122.820 -0.010 0.000 1.908 58 A HA -0.157 4.163 4.320 0.000 0.000 0.218 58 A C 2.115 179.676 177.584 -0.039 0.000 1.181 58 A CA 1.565 53.597 52.037 -0.008 0.000 0.627 58 A CB -0.794 18.210 19.000 0.007 0.000 0.818 58 A HN 0.457 nan 8.150 nan 0.000 0.445 59 L N -0.984 120.154 121.223 -0.141 0.000 2.156 59 L HA -0.113 4.227 4.340 0.000 0.000 0.208 59 L C 2.730 179.532 176.870 -0.113 0.000 1.095 59 L CA 1.504 56.179 54.840 -0.274 0.000 0.770 59 L CB -0.650 40.841 42.059 -0.948 0.000 0.914 59 L HN 0.341 nan 8.230 nan 0.000 0.439 60 T N -0.507 114.003 114.554 -0.073 0.000 2.708 60 T HA -0.168 4.182 4.350 0.000 0.000 0.266 60 T C 1.597 176.317 174.700 0.034 0.000 1.037 60 T CA 1.741 63.878 62.100 0.062 0.000 1.146 60 T CB -0.390 68.523 68.868 0.074 0.000 0.865 60 T HN 0.430 nan 8.240 nan 0.000 0.435 61 N N 0.654 119.359 118.700 0.009 0.000 2.120 61 N HA -0.011 4.729 4.740 0.000 0.000 0.188 61 N C 1.839 177.334 175.510 -0.023 0.000 1.024 61 N CA 0.949 53.999 53.050 0.000 0.000 0.852 61 N CB -0.252 38.242 38.487 0.011 0.000 1.003 61 N HN 0.311 nan 8.380 nan 0.000 0.424 62 I N 0.763 121.319 120.570 -0.024 0.000 2.226 62 I HA -0.165 4.005 4.170 0.000 0.000 0.245 62 I C 2.573 178.553 176.117 -0.227 0.000 1.100 62 I CA 0.971 62.229 61.300 -0.069 0.000 1.374 62 I CB -0.613 37.388 38.000 0.002 0.000 1.057 62 I HN 0.230 nan 8.210 nan 0.000 0.413 63 G N 0.412 109.062 108.800 -0.249 0.000 2.446 63 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 63 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 63 G C 1.536 176.286 174.900 -0.250 0.000 1.168 63 G CA 0.500 45.321 45.100 -0.464 0.000 0.771 63 G HN 0.272 nan 8.290 nan 0.000 0.551 64 E N 0.435 120.565 120.200 -0.116 0.000 2.110 64 E HA -0.050 4.300 4.350 0.000 0.000 0.193 64 E C 2.588 179.134 176.600 -0.090 0.000 0.988 64 E CA 0.461 56.814 56.400 -0.079 0.000 0.804 64 E CB -0.187 29.491 29.700 -0.037 0.000 0.745 64 E HN 0.540 nan 8.360 nan 0.000 0.458 65 I N 0.631 121.143 120.570 -0.097 0.000 2.252 65 I HA -0.244 3.926 4.170 0.000 0.000 0.245 65 I C 2.410 178.463 176.117 -0.107 0.000 1.102 65 I CA 0.694 61.945 61.300 -0.081 0.000 1.385 65 I CB -0.212 37.753 38.000 -0.059 0.000 1.064 65 I HN 0.037 nan 8.210 nan 0.000 0.414 66 L N 0.518 121.638 121.223 -0.172 0.000 2.083 66 L HA -0.232 4.108 4.340 0.000 0.000 0.209 66 L C 2.585 179.364 176.870 -0.151 0.000 1.083 66 L CA 1.182 55.907 54.840 -0.191 0.000 0.752 66 L CB -0.492 41.366 42.059 -0.334 0.000 0.899 66 L HN 0.157 nan 8.230 nan 0.000 0.433 67 K N 0.793 121.103 120.400 -0.149 0.000 2.032 67 K HA -0.150 4.170 4.320 0.000 0.000 0.209 67 K C 1.987 178.543 176.600 -0.073 0.000 1.048 67 K CA 1.730 57.955 56.287 -0.103 0.000 0.927 67 K CB -0.480 31.968 32.500 -0.086 0.000 0.712 67 K HN 0.215 nan 8.250 nan 0.000 0.441 68 A N -0.207 122.573 122.820 -0.066 0.000 2.125 68 A HA 0.035 4.355 4.320 0.000 0.000 0.219 68 A C 1.899 179.457 177.584 -0.045 0.000 1.156 68 A CA 1.689 53.696 52.037 -0.049 0.000 0.671 68 A CB -0.595 18.379 19.000 -0.044 0.000 0.794 68 A HN 0.390 nan 8.150 nan 0.000 0.459 69 A N -1.820 120.968 122.820 -0.054 0.000 2.423 69 A HA 0.469 4.789 4.320 0.000 0.000 0.246 69 A C 1.505 179.061 177.584 -0.047 0.000 1.278 69 A CA 0.860 52.870 52.037 -0.046 0.000 0.903 69 A CB -0.808 18.163 19.000 -0.049 0.000 0.997 69 A HN 1.780 nan 8.150 nan 0.000 0.510 70 G N -1.303 107.467 108.800 -0.050 0.000 2.176 70 G HA2 -0.261 3.699 3.960 0.000 0.000 0.252 70 G HA3 -0.261 3.699 3.960 0.000 0.000 0.252 70 G C 0.151 175.019 174.900 -0.053 0.000 1.024 70 G CA 0.332 45.405 45.100 -0.045 0.000 0.755 70 G HN 0.685 nan 8.290 nan 0.000 0.507 71 C N -0.332 118.924 119.300 -0.074 0.000 3.028 71 C HA 0.959 5.419 4.460 0.000 0.000 0.338 71 C C -0.052 174.863 174.990 -0.124 0.000 1.366 71 C CA 0.086 59.053 59.018 -0.086 0.000 1.610 71 C CB 2.018 29.704 27.740 -0.090 0.000 2.063 71 C HN 0.810 nan 8.230 nan 0.000 0.463 72 D N -1.510 118.812 120.400 -0.129 0.000 2.652 72 D HA 0.374 5.014 4.640 0.000 0.000 0.285 72 D C 0.049 176.238 176.300 -0.185 0.000 1.173 72 D CA -0.778 53.115 54.000 -0.178 0.000 0.981 72 D CB -0.065 40.695 40.800 -0.067 0.000 1.440 72 D HN 0.251 nan 8.370 nan 0.000 0.485 73 F N -0.051 119.833 119.950 -0.110 0.000 2.287 73 F HA -0.093 4.434 4.527 0.000 0.000 0.301 73 F C 2.541 178.326 175.800 -0.024 0.000 1.069 73 F CA 1.808 59.715 58.000 -0.156 0.000 1.372 73 F CB -0.663 38.069 39.000 -0.447 0.000 1.056 73 F HN 0.566 nan 8.300 nan 0.000 0.523 74 T N -3.300 111.328 114.554 0.123 0.000 3.072 74 T HA -0.111 4.239 4.350 0.000 0.000 0.266 74 T C 1.308 176.055 174.700 0.078 0.000 1.127 74 T CA 1.310 63.469 62.100 0.099 0.000 1.107 74 T CB -0.593 68.297 68.868 0.037 0.000 0.910 74 T HN 0.233 nan 8.240 nan 0.000 0.513 75 N N 0.557 119.290 118.700 0.053 0.000 2.353 75 N HA 0.196 4.936 4.740 0.000 0.000 0.185 75 N C -0.294 175.245 175.510 0.050 0.000 1.098 75 N CA -0.076 52.990 53.050 0.026 0.000 0.872 75 N CB 0.289 38.765 38.487 -0.018 0.000 0.970 75 N HN 0.268 nan 8.380 nan 0.000 0.467 76 V N 1.761 121.750 119.914 0.125 0.000 2.521 76 V HA 0.018 4.138 4.120 0.000 0.000 0.286 76 V C 1.390 177.561 176.094 0.127 0.000 1.034 76 V CA -0.018 62.377 62.300 0.158 0.000 1.045 76 V CB 1.137 33.166 31.823 0.342 0.000 0.974 76 V HN 0.150 nan 8.190 nan 0.000 0.480 77 V N 1.143 121.101 119.914 0.073 0.000 3.635 77 V HA 0.504 4.625 4.120 0.000 0.000 0.266 77 V C 0.285 176.415 176.094 0.059 0.000 1.316 77 V CA 0.261 62.594 62.300 0.054 0.000 1.060 77 V CB 0.195 32.031 31.823 0.022 0.000 0.820 77 V HN 0.713 nan 8.190 nan 0.000 0.447 78 K N 0.804 121.247 120.400 0.070 0.000 2.557 78 K HA 0.816 5.136 4.320 0.000 0.000 0.257 78 K C -1.282 175.382 176.600 0.107 0.000 0.933 78 K CA 0.433 56.767 56.287 0.077 0.000 0.820 78 K CB 2.008 34.545 32.500 0.061 0.000 1.330 78 K HN 0.515 nan 8.250 nan 0.000 0.432 79 A N 1.721 124.613 122.820 0.120 0.000 2.539 79 A HA 0.814 5.134 4.320 0.000 0.000 0.296 79 A C -1.303 176.337 177.584 0.094 0.000 1.073 79 A CA -0.691 51.435 52.037 0.149 0.000 0.700 79 A CB 1.888 21.050 19.000 0.270 0.000 1.296 79 A HN 0.558 nan 8.150 nan 0.000 0.405 80 T N 1.241 115.840 114.554 0.076 0.000 2.840 80 T HA 0.507 4.857 4.350 0.000 0.000 0.287 80 T C -0.931 173.740 174.700 -0.048 0.000 0.991 80 T CA -0.286 61.818 62.100 0.007 0.000 0.964 80 T CB 1.180 70.064 68.868 0.026 0.000 0.954 80 T HN 0.555 nan 8.240 nan 0.000 0.438 81 V N 5.543 125.379 119.914 -0.130 0.000 2.318 81 V HA 0.388 4.508 4.120 0.000 0.000 0.271 81 V C -0.121 175.820 176.094 -0.256 0.000 1.030 81 V CA -0.705 61.512 62.300 -0.138 0.000 0.844 81 V CB 0.579 32.315 31.823 -0.145 0.000 1.015 81 V HN 0.725 nan 8.190 nan 0.000 0.460 82 L N 6.690 127.788 121.223 -0.208 0.000 2.264 82 L HA 0.579 4.919 4.340 0.000 0.000 0.289 82 L C -0.416 176.387 176.870 -0.111 0.000 1.044 82 L CA -0.187 54.507 54.840 -0.243 0.000 0.807 82 L CB 1.035 42.998 42.059 -0.161 0.000 1.192 82 L HN 0.417 nan 8.230 nan 0.000 0.425 83 L N 2.146 123.317 121.223 -0.086 0.000 2.334 83 L HA 0.572 4.912 4.340 0.000 0.000 0.273 83 L C 0.952 177.826 176.870 0.006 0.000 1.013 83 L CA -0.408 54.423 54.840 -0.015 0.000 0.816 83 L CB 1.910 43.983 42.059 0.023 0.000 1.278 83 L HN 0.705 nan 8.230 nan 0.000 0.431 84 A N 0.332 123.161 122.820 0.015 0.000 2.081 84 A HA 0.034 4.354 4.320 0.000 0.000 0.214 84 A C 0.312 177.911 177.584 0.026 0.000 1.158 84 A CA 0.790 52.839 52.037 0.020 0.000 0.724 84 A CB -0.069 18.941 19.000 0.016 0.000 0.826 84 A HN 0.722 nan 8.150 nan 0.000 0.463 85 D N -1.164 119.254 120.400 0.030 0.000 2.736 85 D HA 0.262 4.902 4.640 0.000 0.000 0.243 85 D C 0.271 176.599 176.300 0.048 0.000 1.304 85 D CA -0.571 53.449 54.000 0.034 0.000 0.934 85 D CB 1.133 41.951 40.800 0.030 0.000 1.382 85 D HN -0.065 nan 8.370 nan 0.000 0.571 86 I N 3.838 124.434 120.570 0.042 0.000 2.530 86 I HA -0.187 3.983 4.170 0.000 0.000 0.257 86 I C 1.486 177.648 176.117 0.075 0.000 1.179 86 I CA 1.177 62.505 61.300 0.046 0.000 1.440 86 I CB -0.101 37.898 38.000 -0.001 0.000 1.087 86 I HN 0.374 nan 8.210 nan 0.000 0.440 87 N N 0.540 119.276 118.700 0.060 0.000 2.520 87 N HA -0.118 4.622 4.740 0.000 0.000 0.185 87 N C 0.896 176.460 175.510 0.089 0.000 1.068 87 N CA 0.928 54.018 53.050 0.067 0.000 0.911 87 N CB -0.268 38.244 38.487 0.041 0.000 0.961 87 N HN 0.449 nan 8.380 nan 0.000 0.446 88 D N -0.156 120.298 120.400 0.091 0.000 2.340 88 D HA -0.028 4.612 4.640 0.000 0.000 0.220 88 D C 1.450 177.807 176.300 0.095 0.000 1.039 88 D CA -0.184 53.860 54.000 0.073 0.000 0.866 88 D CB -0.197 40.633 40.800 0.049 0.000 0.913 88 D HN 0.133 nan 8.370 nan 0.000 0.523 89 F N 2.051 121.989 119.950 -0.020 0.000 2.043 89 F HA -0.334 4.193 4.527 -0.000 0.000 0.297 89 F C 2.511 178.292 175.800 -0.032 0.000 1.118 89 F CA 1.782 59.761 58.000 -0.035 0.000 1.202 89 F CB -0.500 38.479 39.000 -0.035 0.000 0.965 89 F HN -0.090 nan 8.300 nan 0.000 0.482 90 S N -0.165 115.538 115.700 0.005 0.000 2.359 90 S HA -0.222 4.248 4.470 0.000 0.000 0.224 90 S C 2.283 176.808 174.600 -0.124 0.000 1.035 90 S CA 1.540 59.679 58.200 -0.101 0.000 1.018 90 S CB -0.963 62.254 63.200 0.028 0.000 0.876 90 S HN 0.573 nan 8.310 nan 0.000 0.448 91 A N 0.641 123.428 122.820 -0.054 0.000 1.902 91 A HA -0.016 4.304 4.320 0.000 0.000 0.217 91 A C 2.351 179.906 177.584 -0.048 0.000 1.181 91 A CA 1.840 53.856 52.037 -0.035 0.000 0.623 91 A CB -1.033 17.965 19.000 -0.004 0.000 0.818 91 A HN 0.469 nan 8.150 nan 0.000 0.443 92 V N 0.887 120.756 119.914 -0.075 0.000 2.427 92 V HA -0.229 3.891 4.120 0.000 0.000 0.248 92 V C 2.388 178.426 176.094 -0.092 0.000 1.051 92 V CA 1.952 64.216 62.300 -0.060 0.000 1.048 92 V CB -0.923 30.859 31.823 -0.069 0.000 0.666 92 V HN 0.583 nan 8.190 nan 0.000 0.456 93 N N 0.304 118.842 118.700 -0.269 0.000 2.120 93 N HA -0.175 4.565 4.740 0.000 0.000 0.188 93 N C 1.549 177.013 175.510 -0.076 0.000 1.024 93 N CA 1.658 54.528 53.050 -0.300 0.000 0.852 93 N CB -0.181 37.974 38.487 -0.553 0.000 1.003 93 N HN 0.463 nan 8.380 nan 0.000 0.424 94 D N 0.092 120.453 120.400 -0.064 0.000 2.178 94 D HA -0.059 4.581 4.640 0.000 0.000 0.202 94 D C 2.043 178.375 176.300 0.053 0.000 0.974 94 D CA 0.419 54.414 54.000 -0.008 0.000 0.841 94 D CB -0.026 40.762 40.800 -0.021 0.000 0.953 94 D HN 0.052 nan 8.370 nan 0.000 0.478 95 V N 0.394 120.356 119.914 0.081 0.000 2.323 95 V HA -0.234 3.886 4.120 0.000 0.000 0.244 95 V C 2.150 178.407 176.094 0.272 0.000 1.041 95 V CA 1.128 63.517 62.300 0.147 0.000 1.025 95 V CB -0.628 31.281 31.823 0.143 0.000 0.656 95 V HN 0.155 nan 8.190 nan 0.000 0.451 96 Y N 2.271 122.641 120.300 0.117 0.000 2.114 96 Y HA -0.342 4.208 4.550 0.000 0.000 0.282 96 Y C 2.602 178.699 175.900 0.328 0.000 1.165 96 Y CA 2.516 60.736 58.100 0.200 0.000 1.148 96 Y CB -0.215 38.284 38.460 0.065 0.000 0.972 96 Y HN 0.353 nan 8.280 nan 0.000 0.504 97 K N -0.505 120.116 120.400 0.367 0.000 2.442 97 K HA -0.167 4.153 4.320 0.000 0.000 0.198 97 K C 1.423 178.133 176.600 0.183 0.000 1.044 97 K CA 1.288 57.756 56.287 0.302 0.000 0.948 97 K CB -0.179 32.407 32.500 0.143 0.000 0.762 97 K HN 0.354 nan 8.250 nan 0.000 0.472 98 Q N 0.023 119.855 119.800 0.054 0.000 2.297 98 Q HA -0.091 4.249 4.340 0.000 0.000 0.204 98 Q C 0.789 176.490 176.000 -0.498 0.000 0.962 98 Q CA 1.206 56.880 55.803 -0.216 0.000 0.879 98 Q CB -0.078 28.455 28.738 -0.342 0.000 0.947 98 Q HN 0.582 nan 8.270 nan 0.000 0.462 99 Y N -1.457 118.610 120.300 -0.389 0.000 2.457 99 Y HA 0.175 4.725 4.550 0.000 0.000 0.263 99 Y C 0.138 175.383 175.900 -1.092 0.000 1.164 99 Y CA -0.236 57.300 58.100 -0.941 0.000 1.274 99 Y CB 0.478 37.959 38.460 -1.632 0.000 1.097 99 Y HN -0.115 nan 8.280 nan 0.000 0.523 100 F N -0.630 119.231 119.950 -0.149 0.000 2.563 100 F HA 0.395 4.922 4.527 0.000 0.000 0.316 100 F C 0.840 176.596 175.800 -0.074 0.000 1.076 100 F CA -1.077 56.869 58.000 -0.090 0.000 0.921 100 F CB 1.713 40.738 39.000 0.042 0.000 1.209 100 F HN -0.306 nan 8.300 nan 0.000 0.462 101 Q N 0.785 120.550 119.800 -0.058 0.000 2.389 101 Q HA 0.239 4.579 4.340 0.000 0.000 0.201 101 Q C 0.277 176.091 176.000 -0.309 0.000 0.956 101 Q CA 0.788 56.535 55.803 -0.094 0.000 0.871 101 Q CB 0.346 29.034 28.738 -0.083 0.000 0.990 101 Q HN 0.761 nan 8.270 nan 0.000 0.554 102 S N -1.694 113.661 115.700 -0.575 0.000 2.757 102 S HA 0.408 4.878 4.470 0.000 0.000 0.285 102 S C -0.379 173.804 174.600 -0.694 0.000 1.196 102 S CA -0.246 57.521 58.200 -0.722 0.000 0.856 102 S CB 1.428 64.496 63.200 -0.219 0.000 1.212 102 S HN 0.136 nan 8.310 nan 0.000 0.516 103 S N 0.029 115.520 115.700 -0.349 0.000 3.559 103 S HA -0.146 4.325 4.470 0.000 0.000 0.369 103 S C -0.060 174.446 174.600 -0.157 0.000 0.987 103 S CA 0.509 58.623 58.200 -0.145 0.000 1.187 103 S CB -2.186 60.962 63.200 -0.086 0.000 0.914 103 S HN 0.576 nan 8.310 nan 0.000 0.480 104 F N 1.187 121.147 119.950 0.017 0.000 2.589 104 F HA 0.281 4.808 4.527 0.000 0.000 0.352 104 F C -0.759 175.000 175.800 -0.067 0.000 1.168 104 F CA -1.395 56.566 58.000 -0.066 0.000 1.353 104 F CB -0.377 38.567 39.000 -0.094 0.000 1.116 104 F HN 0.078 nan 8.300 nan 0.000 0.608 105 P HA 0.298 nan 4.420 nan 0.000 0.274 105 P C -0.962 176.374 177.300 0.061 0.000 1.246 105 P CA -0.547 62.583 63.100 0.051 0.000 0.795 105 P CB 0.569 32.293 31.700 0.040 0.000 1.006 106 A N 1.781 124.635 122.820 0.058 0.000 2.346 106 A HA 0.526 4.846 4.320 0.000 0.000 0.252 106 A C 0.277 177.887 177.584 0.043 0.000 1.089 106 A CA 0.226 52.292 52.037 0.048 0.000 0.797 106 A CB -0.032 18.996 19.000 0.047 0.000 1.047 106 A HN 0.619 nan 8.150 nan 0.000 0.494 107 R N -0.970 119.546 120.500 0.028 0.000 2.716 107 R HA 0.617 4.957 4.340 0.000 0.000 0.271 107 R C -1.763 174.555 176.300 0.029 0.000 1.028 107 R CA -0.112 55.996 56.100 0.013 0.000 0.883 107 R CB 1.852 32.113 30.300 -0.064 0.000 1.250 107 R HN 1.294 nan 8.270 nan 0.000 0.465 108 A N 1.073 123.916 122.820 0.038 0.000 2.455 108 A HA 0.842 5.162 4.320 0.000 0.000 0.300 108 A C -1.753 175.856 177.584 0.042 0.000 1.040 108 A CA -0.215 51.885 52.037 0.104 0.000 0.697 108 A CB 1.980 21.099 19.000 0.199 0.000 1.265 108 A HN 0.799 nan 8.150 nan 0.000 0.407 109 A N 1.560 124.438 122.820 0.097 0.000 2.427 109 A HA 0.909 5.229 4.320 0.000 0.000 0.298 109 A C -1.017 176.616 177.584 0.083 0.000 1.036 109 A CA -0.450 51.582 52.037 -0.009 0.000 0.701 109 A CB 0.734 19.837 19.000 0.172 0.000 1.250 109 A HN 2.051 nan 8.150 nan 0.000 0.412 110 Y N -1.096 119.216 120.300 0.020 0.000 2.750 110 Y HA 0.677 5.227 4.550 0.000 0.000 0.335 110 Y C -0.728 175.175 175.900 0.004 0.000 1.252 110 Y CA -0.993 57.096 58.100 -0.018 0.000 1.064 110 Y CB 0.902 39.344 38.460 -0.031 0.000 1.321 110 Y HN 0.657 nan 8.280 nan 0.000 0.451 111 Q N 2.145 122.067 119.800 0.203 0.000 2.241 111 Q HA 0.673 5.013 4.340 0.000 0.000 0.254 111 Q C -0.807 175.297 176.000 0.174 0.000 0.917 111 Q CA -0.956 54.919 55.803 0.119 0.000 0.919 111 Q CB 1.908 30.689 28.738 0.071 0.000 1.237 111 Q HN 0.800 nan 8.270 nan 0.000 0.434 112 V N 0.120 120.103 119.914 0.115 0.000 3.193 112 V HA 0.709 4.829 4.120 0.000 0.000 0.320 112 V C 0.650 176.780 176.094 0.061 0.000 1.112 112 V CA 0.164 62.531 62.300 0.112 0.000 1.026 112 V CB 0.941 32.822 31.823 0.097 0.000 1.128 112 V HN 0.923 nan 8.190 nan 0.000 0.452 113 A N 0.804 123.652 122.820 0.048 0.000 1.929 113 A HA 0.713 5.033 4.320 0.000 0.000 0.216 113 A C 1.204 178.801 177.584 0.023 0.000 1.176 113 A CA 1.274 53.329 52.037 0.030 0.000 0.628 113 A CB -0.481 18.532 19.000 0.022 0.000 0.816 113 A HN 2.327 nan 8.150 nan 0.000 0.444 114 A N -1.646 121.188 122.820 0.022 0.000 2.594 114 A HA 0.598 4.919 4.320 0.000 0.000 0.296 114 A C -1.127 176.464 177.584 0.012 0.000 1.056 114 A CA -0.560 51.486 52.037 0.015 0.000 0.693 114 A CB 0.357 19.364 19.000 0.011 0.000 1.278 114 A HN 0.252 nan 8.150 nan 0.000 0.408 115 L N 1.254 122.481 121.223 0.008 0.000 2.313 115 L HA 0.591 4.931 4.340 0.000 0.000 0.268 115 L C -2.195 174.674 176.870 -0.000 0.000 1.010 115 L CA -2.339 52.502 54.840 0.003 0.000 0.814 115 L CB 1.884 43.944 42.059 0.002 0.000 1.304 115 L HN 0.471 nan 8.230 nan 0.000 0.441 116 P HA 0.072 nan 4.420 nan 0.000 0.269 116 P C -0.492 176.809 177.300 0.000 0.000 1.209 116 P CA -0.145 62.951 63.100 -0.008 0.000 0.776 116 P CB 0.317 32.005 31.700 -0.020 0.000 0.876 117 K N 1.636 122.037 120.400 0.003 0.000 3.193 117 K HA -0.216 4.104 4.320 0.000 0.000 0.294 117 K C 0.948 177.553 176.600 0.008 0.000 1.185 117 K CA 1.336 57.627 56.287 0.007 0.000 0.866 117 K CB -2.438 30.069 32.500 0.011 0.000 1.227 117 K HN 1.063 nan 8.250 nan 0.000 0.467 118 G N -0.586 108.218 108.800 0.007 0.000 2.176 118 G HA2 -0.266 3.694 3.960 0.000 0.000 0.252 118 G HA3 -0.266 3.694 3.960 0.000 0.000 0.252 118 G C 0.512 175.418 174.900 0.010 0.000 1.024 118 G CA 0.786 45.891 45.100 0.009 0.000 0.755 118 G HN 0.812 nan 8.290 nan 0.000 0.507 119 G N -1.145 107.661 108.800 0.009 0.000 2.594 119 G HA2 0.461 4.421 3.960 0.000 0.000 0.243 119 G HA3 0.461 4.421 3.960 0.000 0.000 0.243 119 G C 0.854 175.761 174.900 0.011 0.000 1.229 119 G CA -0.370 44.736 45.100 0.011 0.000 0.843 119 G HN 0.238 nan 8.290 nan 0.000 0.578 120 R N -0.442 120.065 120.500 0.012 0.000 2.290 120 R HA 0.225 4.565 4.340 0.000 0.000 0.197 120 R C 0.184 176.491 176.300 0.011 0.000 0.913 120 R CA -0.041 56.066 56.100 0.013 0.000 1.040 120 R CB -0.005 30.305 30.300 0.016 0.000 0.992 120 R HN 0.338 nan 8.270 nan 0.000 0.500 121 V N 0.032 119.951 119.914 0.009 0.000 3.098 121 V HA 0.374 4.494 4.120 0.000 0.000 0.294 121 V C -1.914 174.182 176.094 0.004 0.000 1.351 121 V CA -0.789 61.513 62.300 0.004 0.000 0.999 121 V CB 2.852 34.681 31.823 0.010 0.000 1.104 121 V HN 0.184 nan 8.190 nan 0.000 0.438 122 E N 4.741 124.938 120.200 -0.005 0.000 2.308 122 E HA 0.676 5.026 4.350 0.000 0.000 0.275 122 E C -1.841 174.761 176.600 0.004 0.000 0.890 122 E CA -0.680 55.721 56.400 0.003 0.000 0.754 122 E CB 2.171 31.868 29.700 -0.004 0.000 1.207 122 E HN 0.711 nan 8.360 nan 0.000 0.426 123 I N 3.659 124.248 120.570 0.032 0.000 2.498 123 I HA 0.317 4.487 4.170 0.000 0.000 0.290 123 I C -0.467 175.693 176.117 0.071 0.000 1.032 123 I CA -0.680 60.655 61.300 0.058 0.000 1.073 123 I CB 1.941 40.005 38.000 0.107 0.000 1.251 123 I HN 0.538 nan 8.210 nan 0.000 0.426 124 E N 5.721 125.967 120.200 0.077 0.000 2.299 124 E HA 0.922 5.272 4.350 0.000 0.000 0.265 124 E C -1.429 175.238 176.600 0.112 0.000 0.911 124 E CA -1.006 55.448 56.400 0.090 0.000 0.789 124 E CB 2.919 32.668 29.700 0.082 0.000 1.246 124 E HN 0.616 nan 8.360 nan 0.000 0.427 125 A N 1.717 124.603 122.820 0.110 0.000 2.602 125 A HA 0.709 5.029 4.320 0.000 0.000 0.290 125 A C -1.438 176.185 177.584 0.065 0.000 1.114 125 A CA -0.875 51.227 52.037 0.108 0.000 0.683 125 A CB 1.282 20.362 19.000 0.134 0.000 1.281 125 A HN 0.584 nan 8.150 nan 0.000 0.416 126 I N 0.111 120.695 120.570 0.025 0.000 2.582 126 I HA 0.663 4.833 4.170 0.000 0.000 0.292 126 I C 0.162 176.234 176.117 -0.075 0.000 1.066 126 I CA -0.522 60.721 61.300 -0.094 0.000 1.053 126 I CB 2.122 40.045 38.000 -0.128 0.000 1.241 126 I HN 0.897 nan 8.210 nan 0.000 0.421 127 A N 5.327 128.071 122.820 -0.127 0.000 2.469 127 A HA 0.914 5.234 4.320 0.000 0.000 0.299 127 A C -1.370 176.151 177.584 -0.104 0.000 1.098 127 A CA -0.584 51.407 52.037 -0.077 0.000 0.737 127 A CB 2.032 20.997 19.000 -0.059 0.000 1.312 127 A HN 0.376 nan 8.150 nan 0.000 0.414 128 V N 1.483 121.359 119.914 -0.062 0.000 2.487 128 V HA 0.352 4.472 4.120 0.000 0.000 0.298 128 V C 0.086 176.156 176.094 -0.039 0.000 1.028 128 V CA -0.518 61.748 62.300 -0.056 0.000 0.860 128 V CB 1.441 33.241 31.823 -0.039 0.000 0.991 128 V HN 0.999 nan 8.190 nan 0.000 0.427 129 Q N 2.313 122.090 119.800 -0.038 0.000 2.300 129 Q HA 0.374 4.714 4.340 0.000 0.000 0.280 129 Q C 0.733 176.720 176.000 -0.021 0.000 1.033 129 Q CA 0.353 56.138 55.803 -0.030 0.000 0.903 129 Q CB 1.033 29.756 28.738 -0.026 0.000 1.195 129 Q HN 0.976 nan 8.270 nan 0.000 0.386 130 G N 3.936 112.724 108.800 -0.020 0.000 2.653 130 G HA2 0.270 4.230 3.960 0.000 0.000 0.265 130 G HA3 0.270 4.230 3.960 0.000 0.000 0.265 130 G C -2.229 172.663 174.900 -0.012 0.000 1.237 130 G CA -0.878 44.214 45.100 -0.015 0.000 0.946 130 G HN 0.656 nan 8.290 nan 0.000 0.522 131 P HA 0.377 nan 4.420 nan 0.000 0.278 131 P C -1.227 176.070 177.300 -0.006 0.000 1.238 131 P CA -0.400 62.695 63.100 -0.008 0.000 0.794 131 P CB 1.626 33.322 31.700 -0.007 0.000 0.955 132 L N 2.010 123.230 121.223 -0.005 0.000 2.346 132 L HA 0.394 4.734 4.340 0.000 0.000 0.276 132 L C 0.576 177.445 176.870 -0.002 0.000 1.006 132 L CA 0.052 54.890 54.840 -0.003 0.000 0.817 132 L CB 1.633 43.691 42.059 -0.002 0.000 1.272 132 L HN 0.305 nan 8.230 nan 0.000 0.421 133 T N 1.453 116.007 114.554 0.000 0.000 3.016 133 T HA 0.300 4.650 4.350 0.000 0.000 0.335 133 T C 0.405 175.107 174.700 0.002 0.000 1.176 133 T CA -0.573 61.528 62.100 0.001 0.000 0.987 133 T CB 0.062 68.930 68.868 0.001 0.000 1.073 133 T HN 0.780 nan 8.240 nan 0.000 0.547 134 T N 1.546 116.101 114.554 0.001 0.000 2.716 134 T HA 0.399 4.749 4.350 0.000 0.000 0.335 134 T C 1.205 175.908 174.700 0.005 0.000 1.081 134 T CA -0.447 61.655 62.100 0.002 0.000 1.073 134 T CB 0.312 69.179 68.868 -0.002 0.000 0.993 134 T HN 0.673 nan 8.240 nan 0.000 0.547 135 A N 0.000 122.825 122.820 0.008 0.000 2.254 135 A HA 0.000 4.320 4.320 0.000 0.000 0.244 135 A CA 0.000 52.043 52.037 0.010 0.000 0.836 135 A CB 0.000 19.008 19.000 0.014 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486