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 1vmo_1_B DATA FIRST_RESID 1 DATA SEQUENCE RTREYTSVIT VPNGGHWGKW GIRQFcHSGY ANGFALKVEP SQFGRDDTAL DATA SEQUENCE NGIRLRcLDG SVIESLVGKW GTWTSFLVcP TGYLVSFSLR SEKSQGGGDD DATA SEQUENCE TAANNIQFRc SDEAVLVGDG LSWGRFGPWS KRcKIcGLQT KVESPQGLRD DATA SEQUENCE DTALNNVRFF ccK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.188 176.300 -0.186 0.000 0.893 1 R CA 0.000 56.105 56.100 0.008 0.000 0.921 1 R CB 0.000 30.306 30.300 0.010 0.000 0.687 2 T N 1.515 115.992 114.554 -0.127 0.000 2.563 2 T HA -0.353 3.996 4.350 -0.001 0.000 0.218 2 T C 1.052 175.554 174.700 -0.330 0.000 1.379 2 T CA 2.198 64.184 62.100 -0.189 0.000 1.045 2 T CB -0.613 68.182 68.868 -0.121 0.000 0.788 2 T HN 0.365 nan 8.240 nan 0.000 0.483 3 R N 2.145 122.301 120.500 -0.574 0.000 2.349 3 R HA 0.248 4.588 4.340 -0.001 0.000 0.299 3 R C -0.048 175.914 176.300 -0.563 0.000 1.027 3 R CA -0.463 55.271 56.100 -0.611 0.000 0.958 3 R CB 0.674 30.542 30.300 -0.719 0.000 1.047 3 R HN 0.316 nan 8.270 nan 0.000 0.468 4 E N 5.309 125.309 120.200 -0.333 0.000 1.858 4 E HA -0.028 4.322 4.350 -0.001 0.000 0.267 4 E C -1.163 175.355 176.600 -0.138 0.000 1.215 4 E CA -0.233 56.013 56.400 -0.256 0.000 0.952 4 E CB 0.026 29.619 29.700 -0.178 0.000 1.058 4 E HN 0.427 nan 8.360 nan 0.000 0.407 5 Y N 1.841 122.062 120.300 -0.131 0.000 2.377 5 Y HA 0.207 4.756 4.550 -0.002 0.000 0.330 5 Y C 1.065 177.022 175.900 0.095 0.000 1.108 5 Y CA -0.582 57.555 58.100 0.062 0.000 1.308 5 Y CB 0.681 39.280 38.460 0.231 0.000 1.216 5 Y HN 0.042 nan 8.280 nan 0.000 0.518 6 T N 1.469 116.224 114.554 0.335 0.000 2.812 6 T HA 0.024 4.373 4.350 -0.001 0.000 0.264 6 T C 0.428 175.321 174.700 0.321 0.000 1.042 6 T CA 1.388 63.623 62.100 0.224 0.000 1.140 6 T CB -0.203 68.771 68.868 0.177 0.000 0.870 6 T HN 0.656 nan 8.240 nan 0.000 0.445 7 S N -1.105 114.873 115.700 0.463 0.000 2.655 7 S HA 0.560 5.030 4.470 -0.001 0.000 0.266 7 S C -2.071 172.713 174.600 0.307 0.000 1.149 7 S CA -0.592 57.843 58.200 0.391 0.000 0.818 7 S CB 1.561 64.895 63.200 0.223 0.000 1.130 7 S HN 0.348 nan 8.310 nan 0.000 0.476 8 V N 1.511 121.512 119.914 0.145 0.000 2.789 8 V HA 0.832 4.951 4.120 -0.001 0.000 0.311 8 V C -1.563 174.518 176.094 -0.021 0.000 1.073 8 V CA -0.570 61.682 62.300 -0.080 0.000 0.921 8 V CB 1.527 33.106 31.823 -0.407 0.000 1.009 8 V HN 0.778 nan 8.190 nan 0.000 0.426 9 I N 5.607 126.179 120.570 0.003 0.000 2.359 9 I HA 0.787 4.956 4.170 -0.001 0.000 0.294 9 I C 0.669 176.935 176.117 0.248 0.000 0.987 9 I CA 0.865 62.271 61.300 0.178 0.000 1.225 9 I CB 1.933 40.124 38.000 0.319 0.000 1.366 9 I HN 1.108 nan 8.210 nan 0.000 0.466 10 T N 3.089 117.793 114.554 0.251 0.000 2.716 10 T HA 0.826 5.175 4.350 -0.001 0.000 0.286 10 T C -0.983 173.767 174.700 0.083 0.000 1.052 10 T CA -0.826 61.430 62.100 0.260 0.000 1.024 10 T CB 1.477 70.406 68.868 0.102 0.000 1.349 10 T HN 0.287 nan 8.240 nan 0.000 0.525 11 V N 1.887 121.799 119.914 -0.003 0.000 2.925 11 V HA 0.557 4.676 4.120 -0.001 0.000 0.311 11 V C -1.548 174.487 176.094 -0.098 0.000 1.104 11 V CA -2.156 60.018 62.300 -0.210 0.000 0.954 11 V CB 2.482 34.010 31.823 -0.491 0.000 1.022 11 V HN 0.963 nan 8.190 nan 0.000 0.427 12 P HA -0.044 nan 4.420 nan 0.000 0.223 12 P C 0.122 177.376 177.300 -0.078 0.000 1.151 12 P CA 0.811 63.866 63.100 -0.075 0.000 0.787 12 P CB 0.099 31.758 31.700 -0.068 0.000 0.788 13 N N 0.462 119.107 118.700 -0.092 0.000 2.566 13 N HA 0.372 5.111 4.740 -0.001 0.000 0.299 13 N C 0.377 175.842 175.510 -0.076 0.000 1.277 13 N CA 0.212 53.211 53.050 -0.084 0.000 0.965 13 N CB -0.279 38.156 38.487 -0.087 0.000 1.142 13 N HN 0.130 nan 8.380 nan 0.000 0.596 14 G N -2.199 106.554 108.800 -0.078 0.000 2.895 14 G HA2 0.309 4.268 3.960 -0.001 0.000 0.686 14 G HA3 0.309 4.268 3.960 -0.001 0.000 0.686 14 G C 0.226 175.064 174.900 -0.103 0.000 1.108 14 G CA -0.246 44.809 45.100 -0.075 0.000 0.761 14 G HN 0.882 nan 8.290 nan 0.000 0.611 15 G N 0.360 109.089 108.800 -0.118 0.000 2.852 15 G HA2 0.330 4.289 3.960 -0.001 0.000 0.228 15 G HA3 0.330 4.289 3.960 -0.001 0.000 0.228 15 G C 0.762 175.529 174.900 -0.223 0.000 1.227 15 G CA 1.095 46.097 45.100 -0.163 0.000 0.854 15 G HN 1.798 nan 8.290 nan 0.000 0.573 16 H N -0.187 118.561 119.070 -0.536 0.000 2.855 16 H HA 0.204 4.759 4.556 -0.001 0.000 0.259 16 H C 0.577 175.410 175.328 -0.824 0.000 0.972 16 H CA -0.448 55.132 56.048 -0.780 0.000 1.213 16 H CB 0.184 29.284 29.762 -1.104 0.000 1.451 16 H HN 0.579 nan 8.280 nan 0.000 0.484 17 W N 0.658 121.812 121.300 -0.244 0.000 2.367 17 W HA 0.520 5.179 4.660 -0.002 0.000 0.369 17 W C 0.585 176.941 176.519 -0.271 0.000 1.276 17 W CA -0.095 57.067 57.345 -0.304 0.000 1.415 17 W CB 0.764 30.092 29.460 -0.221 0.000 1.306 17 W HN 0.402 nan 8.180 nan 0.000 0.669 18 G N 0.995 109.840 108.800 0.075 0.000 2.619 18 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.686 18 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.686 18 G C -1.252 173.572 174.900 -0.127 0.000 1.256 18 G CA -1.016 44.050 45.100 -0.056 0.000 0.826 18 G HN 0.671 nan 8.290 nan 0.000 0.619 19 K N -0.609 119.738 120.400 -0.089 0.000 2.159 19 K HA 0.619 4.938 4.320 -0.001 0.000 0.266 19 K C -0.377 176.211 176.600 -0.021 0.000 0.975 19 K CA -1.053 55.212 56.287 -0.038 0.000 0.865 19 K CB 1.404 33.925 32.500 0.035 0.000 1.087 19 K HN 0.511 nan 8.250 nan 0.000 0.446 20 W N 1.933 123.257 121.300 0.040 0.000 2.190 20 W HA 0.250 4.909 4.660 -0.001 0.000 0.330 20 W C 1.024 177.562 176.519 0.032 0.000 1.299 20 W CA -0.146 57.217 57.345 0.030 0.000 1.215 20 W CB 1.084 30.566 29.460 0.037 0.000 1.147 20 W HN 0.894 nan 8.180 nan 0.000 0.563 21 G N 2.278 111.257 108.800 0.298 0.000 2.543 21 G HA2 0.529 4.488 3.960 -0.001 0.000 0.267 21 G HA3 0.529 4.488 3.960 -0.001 0.000 0.267 21 G C -0.209 174.781 174.900 0.150 0.000 1.406 21 G CA -1.044 44.163 45.100 0.179 0.000 1.048 21 G HN 0.636 nan 8.290 nan 0.000 0.548 22 I N -1.981 118.648 120.570 0.099 0.000 3.079 22 I HA 0.566 4.735 4.170 -0.001 0.000 0.295 22 I C 0.212 176.343 176.117 0.024 0.000 1.094 22 I CA -0.936 60.401 61.300 0.061 0.000 1.295 22 I CB 0.950 38.982 38.000 0.054 0.000 1.443 22 I HN 0.530 nan 8.210 nan 0.000 0.607 23 R N 2.709 123.179 120.500 -0.051 0.000 2.437 23 R HA 0.520 4.860 4.340 -0.001 0.000 0.310 23 R C -1.212 174.883 176.300 -0.343 0.000 0.955 23 R CA -0.763 55.211 56.100 -0.209 0.000 0.851 23 R CB 1.502 31.581 30.300 -0.368 0.000 1.161 23 R HN 0.725 nan 8.270 nan 0.000 0.446 24 Q N 2.599 122.200 119.800 -0.331 0.000 2.257 24 Q HA 0.483 4.822 4.340 -0.001 0.000 0.262 24 Q C -1.215 174.537 176.000 -0.413 0.000 0.997 24 Q CA -0.683 54.990 55.803 -0.216 0.000 0.873 24 Q CB 1.963 30.689 28.738 -0.020 0.000 1.312 24 Q HN 0.498 nan 8.270 nan 0.000 0.450 25 F N -0.745 119.254 119.950 0.081 0.000 2.620 25 F HA 0.428 4.954 4.527 -0.002 0.000 0.320 25 F C -0.369 175.481 175.800 0.083 0.000 1.069 25 F CA -0.992 57.060 58.000 0.088 0.000 0.953 25 F CB 1.089 40.117 39.000 0.046 0.000 1.322 25 F HN 0.426 nan 8.300 nan 0.000 0.479 26 c N 1.063 119.830 118.600 0.279 0.000 2.527 26 c HA 0.115 4.684 4.570 -0.001 0.000 0.396 26 c C 1.966 176.156 174.090 0.167 0.000 1.289 26 c CA -0.134 56.292 56.329 0.163 0.000 2.047 26 c CB -0.253 42.307 42.510 0.083 0.000 2.568 26 c HN 0.924 nan 8.230 nan 0.000 0.573 27 H N 1.380 120.466 119.070 0.028 0.000 2.426 27 H HA -0.065 4.489 4.556 -0.003 0.000 0.298 27 H C 1.133 176.426 175.328 -0.057 0.000 1.107 27 H CA 2.054 58.097 56.048 -0.008 0.000 1.298 27 H CB 0.242 29.994 29.762 -0.018 0.000 1.377 27 H HN 0.836 nan 8.280 nan 0.000 0.519 28 S N -2.383 113.315 115.700 -0.003 0.000 2.565 28 S HA 0.558 5.027 4.470 -0.001 0.000 0.269 28 S C 0.169 174.641 174.600 -0.214 0.000 1.153 28 S CA -0.304 57.817 58.200 -0.131 0.000 0.835 28 S CB 1.804 64.947 63.200 -0.096 0.000 1.122 28 S HN 0.855 nan 8.310 nan 0.000 0.462 29 G N 0.838 109.375 108.800 -0.437 0.000 2.527 29 G HA2 0.064 4.024 3.960 -0.001 0.000 0.227 29 G HA3 0.064 4.024 3.960 -0.001 0.000 0.227 29 G C -1.306 173.023 174.900 -0.951 0.000 1.291 29 G CA 0.093 44.779 45.100 -0.692 0.000 0.904 29 G HN 1.422 nan 8.290 nan 0.000 0.577 30 Y N -0.688 119.572 120.300 -0.067 0.000 2.669 30 Y HA 0.755 5.306 4.550 0.001 0.000 0.335 30 Y C 0.750 176.651 175.900 0.001 0.000 1.116 30 Y CA -0.384 57.681 58.100 -0.057 0.000 1.081 30 Y CB 1.281 39.613 38.460 -0.213 0.000 1.297 30 Y HN 1.256 nan 8.280 nan 0.000 0.484 31 A N 1.206 124.138 122.820 0.188 0.000 2.309 31 A HA 0.442 4.761 4.320 -0.001 0.000 0.298 31 A C 0.111 177.754 177.584 0.098 0.000 1.165 31 A CA -0.460 51.632 52.037 0.091 0.000 0.821 31 A CB -0.038 18.978 19.000 0.026 0.000 1.102 31 A HN 0.831 nan 8.150 nan 0.000 0.500 32 N N 1.511 120.252 118.700 0.068 0.000 2.197 32 N HA 0.327 5.066 4.740 -0.001 0.000 0.228 32 N C 0.030 175.566 175.510 0.043 0.000 1.212 32 N CA 0.505 53.599 53.050 0.073 0.000 0.883 32 N CB 0.888 39.431 38.487 0.094 0.000 1.107 32 N HN 0.866 nan 8.380 nan 0.000 0.519 33 G N -0.045 108.781 108.800 0.044 0.000 2.576 33 G HA2 0.552 4.511 3.960 -0.001 0.000 0.290 33 G HA3 0.552 4.511 3.960 -0.001 0.000 0.290 33 G C -1.944 173.138 174.900 0.305 0.000 1.442 33 G CA -0.894 44.293 45.100 0.144 0.000 0.792 33 G HN 0.220 nan 8.290 nan 0.000 0.491 34 F N -1.485 118.600 119.950 0.226 0.000 2.711 34 F HA 0.954 5.480 4.527 -0.002 0.000 0.313 34 F C -0.496 175.340 175.800 0.060 0.000 1.141 34 F CA -1.257 56.872 58.000 0.215 0.000 0.941 34 F CB 1.416 40.507 39.000 0.152 0.000 1.349 34 F HN 1.285 nan 8.300 nan 0.000 0.464 35 A N 1.593 124.333 122.820 -0.132 0.000 2.587 35 A HA 0.853 5.172 4.320 -0.001 0.000 0.293 35 A C -2.134 175.630 177.584 0.300 0.000 1.087 35 A CA -0.893 50.958 52.037 -0.310 0.000 0.692 35 A CB 1.698 20.108 19.000 -0.983 0.000 1.291 35 A HN 0.916 nan 8.150 nan 0.000 0.407 36 L N 0.613 122.010 121.223 0.290 0.000 2.354 36 L HA 0.594 4.933 4.340 -0.001 0.000 0.269 36 L C -0.063 176.812 176.870 0.008 0.000 1.005 36 L CA -0.718 54.280 54.840 0.263 0.000 0.819 36 L CB 2.280 44.463 42.059 0.206 0.000 1.311 36 L HN 0.779 nan 8.230 nan 0.000 0.423 37 K N 2.061 122.171 120.400 -0.483 0.000 2.263 37 K HA 0.684 5.003 4.320 -0.001 0.000 0.272 37 K C -1.557 174.820 176.600 -0.370 0.000 1.033 37 K CA -0.376 55.399 56.287 -0.854 0.000 0.884 37 K CB 1.666 33.166 32.500 -1.668 0.000 1.107 37 K HN 0.380 nan 8.250 nan 0.000 0.460 38 V N 3.342 123.125 119.914 -0.217 0.000 3.077 38 V HA 0.213 4.333 4.120 -0.001 0.000 0.299 38 V C -1.427 174.636 176.094 -0.051 0.000 1.276 38 V CA -0.792 61.450 62.300 -0.096 0.000 0.993 38 V CB 2.249 34.047 31.823 -0.042 0.000 1.076 38 V HN 0.877 nan 8.190 nan 0.000 0.434 39 E N 6.534 126.725 120.200 -0.016 0.000 2.316 39 E HA 0.361 4.711 4.350 -0.001 0.000 0.275 39 E C -2.174 174.429 176.600 0.005 0.000 1.029 39 E CA -1.384 55.020 56.400 0.006 0.000 0.871 39 E CB 1.069 30.776 29.700 0.012 0.000 1.022 39 E HN 0.563 nan 8.360 nan 0.000 0.418 40 P HA -0.025 nan 4.420 nan 0.000 0.270 40 P C -0.597 176.704 177.300 0.001 0.000 1.227 40 P CA -0.194 62.906 63.100 -0.000 0.000 0.788 40 P CB 0.630 32.325 31.700 -0.008 0.000 0.926 41 S N 0.479 116.179 115.700 0.000 0.000 2.576 41 S HA 0.239 4.708 4.470 -0.001 0.000 0.276 41 S C 0.115 174.688 174.600 -0.046 0.000 1.339 41 S CA 0.012 58.220 58.200 0.013 0.000 1.039 41 S CB 0.150 63.369 63.200 0.032 0.000 0.902 41 S HN 0.468 nan 8.310 nan 0.000 0.516 42 Q N 1.011 120.801 119.800 -0.018 0.000 2.281 42 Q HA 0.395 4.734 4.340 -0.001 0.000 0.263 42 Q C -0.355 175.689 176.000 0.072 0.000 0.989 42 Q CA -0.493 55.276 55.803 -0.058 0.000 0.852 42 Q CB 0.290 29.009 28.738 -0.030 0.000 1.337 42 Q HN 0.432 nan 8.270 nan 0.000 0.418 43 F N 1.429 121.386 119.950 0.012 0.000 2.115 43 F HA -0.067 4.460 4.527 -0.001 0.000 0.300 43 F C 1.873 177.670 175.800 -0.005 0.000 1.092 43 F CA 2.087 60.092 58.000 0.008 0.000 1.245 43 F CB -0.646 38.359 39.000 0.009 0.000 0.995 43 F HN 0.745 nan 8.300 nan 0.000 0.481 44 G N -0.454 108.451 108.800 0.174 0.000 3.026 44 G HA2 0.070 4.029 3.960 -0.001 0.000 0.208 44 G HA3 0.070 4.029 3.960 -0.001 0.000 0.208 44 G C 0.620 175.538 174.900 0.031 0.000 1.169 44 G CA -0.180 44.969 45.100 0.081 0.000 0.788 44 G HN 0.169 nan 8.290 nan 0.000 0.533 45 R N -0.175 120.343 120.500 0.030 0.000 2.795 45 R HA 0.353 4.692 4.340 -0.001 0.000 0.275 45 R C -1.588 174.699 176.300 -0.022 0.000 0.981 45 R CA -0.833 55.256 56.100 -0.019 0.000 0.917 45 R CB 1.804 32.081 30.300 -0.039 0.000 1.202 45 R HN 0.020 nan 8.270 nan 0.000 0.469 46 D N 0.666 121.022 120.400 -0.074 0.000 2.229 46 D HA 0.125 4.764 4.640 -0.001 0.000 0.249 46 D C -0.817 175.415 176.300 -0.113 0.000 1.027 46 D CA -0.289 53.641 54.000 -0.117 0.000 0.923 46 D CB 1.420 42.114 40.800 -0.176 0.000 1.174 46 D HN 0.346 nan 8.370 nan 0.000 0.443 47 D N 0.915 121.246 120.400 -0.115 0.000 2.302 47 D HA 0.061 4.700 4.640 -0.001 0.000 0.248 47 D C 1.116 177.362 176.300 -0.090 0.000 1.094 47 D CA 0.083 54.062 54.000 -0.035 0.000 0.897 47 D CB 1.925 42.823 40.800 0.164 0.000 1.200 47 D HN 0.422 nan 8.370 nan 0.000 0.429 48 T N 0.036 114.545 114.554 -0.074 0.000 3.356 48 T HA 0.492 4.841 4.350 -0.001 0.000 0.220 48 T C 0.599 175.277 174.700 -0.037 0.000 0.963 48 T CA 0.198 62.245 62.100 -0.088 0.000 1.540 48 T CB 0.174 68.970 68.868 -0.120 0.000 1.320 48 T HN 0.595 nan 8.240 nan 0.000 0.448 49 A N -0.467 122.337 122.820 -0.026 0.000 2.467 49 A HA 0.629 4.949 4.320 -0.001 0.000 0.301 49 A C -1.387 176.190 177.584 -0.012 0.000 1.126 49 A CA -1.040 50.993 52.037 -0.006 0.000 0.632 49 A CB -0.070 18.919 19.000 -0.019 0.000 1.331 49 A HN 0.545 nan 8.150 nan 0.000 0.482 50 L N 1.121 122.337 121.223 -0.012 0.000 2.483 50 L HA 0.159 4.499 4.340 -0.001 0.000 0.275 50 L C 1.177 178.024 176.870 -0.038 0.000 1.220 50 L CA -0.063 54.762 54.840 -0.026 0.000 0.833 50 L CB 0.310 42.364 42.059 -0.010 0.000 1.102 50 L HN 0.812 nan 8.230 nan 0.000 0.490 51 N N 0.440 119.090 118.700 -0.084 0.000 2.294 51 N HA 0.168 4.907 4.740 -0.001 0.000 0.186 51 N C 0.297 175.731 175.510 -0.128 0.000 1.107 51 N CA 0.290 53.291 53.050 -0.083 0.000 0.884 51 N CB 1.358 39.791 38.487 -0.090 0.000 1.030 51 N HN 0.795 nan 8.380 nan 0.000 0.482 52 G N 0.515 109.206 108.800 -0.182 0.000 2.451 52 G HA2 0.538 4.497 3.960 -0.001 0.000 0.292 52 G HA3 0.538 4.497 3.960 -0.001 0.000 0.292 52 G C -1.972 172.958 174.900 0.049 0.000 1.427 52 G CA -0.610 44.434 45.100 -0.093 0.000 0.792 52 G HN -0.030 nan 8.290 nan 0.000 0.498 53 I N -0.057 120.719 120.570 0.343 0.000 2.619 53 I HA 0.568 4.737 4.170 -0.001 0.000 0.292 53 I C -0.231 176.243 176.117 0.595 0.000 1.100 53 I CA -0.743 60.855 61.300 0.496 0.000 1.043 53 I CB 2.724 40.943 38.000 0.365 0.000 1.239 53 I HN 0.402 nan 8.210 nan 0.000 0.420 54 R N 5.784 126.604 120.500 0.534 0.000 2.534 54 R HA 0.716 5.055 4.340 -0.001 0.000 0.301 54 R C -1.580 174.911 176.300 0.318 0.000 0.961 54 R CA -0.627 55.593 56.100 0.200 0.000 0.871 54 R CB 1.603 31.677 30.300 -0.375 0.000 1.170 54 R HN 0.569 nan 8.270 nan 0.000 0.446 55 L N 3.781 125.176 121.223 0.287 0.000 2.325 55 L HA 0.565 4.904 4.340 -0.001 0.000 0.278 55 L C 0.070 177.079 176.870 0.231 0.000 1.023 55 L CA -0.849 54.153 54.840 0.271 0.000 0.811 55 L CB 1.798 43.962 42.059 0.175 0.000 1.249 55 L HN 0.526 nan 8.230 nan 0.000 0.431 56 R N 1.510 122.113 120.500 0.171 0.000 2.532 56 R HA 0.559 4.899 4.340 -0.001 0.000 0.295 56 R C -1.297 174.987 176.300 -0.027 0.000 0.968 56 R CA -0.409 55.652 56.100 -0.065 0.000 0.916 56 R CB 1.510 31.601 30.300 -0.348 0.000 1.124 56 R HN 0.665 nan 8.270 nan 0.000 0.463 57 c N 4.432 123.003 118.600 -0.048 0.000 2.391 57 c HA 0.298 4.868 4.570 -0.001 0.000 0.339 57 c C 2.184 176.253 174.090 -0.035 0.000 1.205 57 c CA -0.786 55.535 56.329 -0.014 0.000 1.937 57 c CB 0.920 43.432 42.510 0.003 0.000 2.341 57 c HN 0.985 nan 8.230 nan 0.000 0.516 58 L N 1.653 122.871 121.223 -0.009 0.000 2.051 58 L HA -0.228 4.112 4.340 -0.001 0.000 0.214 58 L C 2.196 179.046 176.870 -0.033 0.000 1.076 58 L CA 2.138 56.973 54.840 -0.008 0.000 0.758 58 L CB -0.471 41.596 42.059 0.013 0.000 0.890 58 L HN 0.827 nan 8.230 nan 0.000 0.433 59 D N -1.098 119.279 120.400 -0.038 0.000 2.310 59 D HA -0.059 4.580 4.640 -0.001 0.000 0.212 59 D C 1.558 177.824 176.300 -0.056 0.000 0.965 59 D CA 1.135 55.111 54.000 -0.041 0.000 0.879 59 D CB -0.068 40.713 40.800 -0.031 0.000 0.921 59 D HN 0.375 nan 8.370 nan 0.000 0.510 60 G N -0.774 107.981 108.800 -0.074 0.000 2.284 60 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.201 60 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.201 60 G C 0.324 175.157 174.900 -0.112 0.000 0.998 60 G CA 0.113 45.150 45.100 -0.105 0.000 0.651 60 G HN 0.551 nan 8.290 nan 0.000 0.489 61 S N 0.104 115.759 115.700 -0.075 0.000 2.549 61 S HA 0.446 4.915 4.470 -0.001 0.000 0.286 61 S C 0.379 174.941 174.600 -0.062 0.000 1.314 61 S CA 0.309 58.476 58.200 -0.056 0.000 1.062 61 S CB 0.958 64.148 63.200 -0.017 0.000 0.865 61 S HN 0.921 nan 8.310 nan 0.000 0.498 62 V N 7.577 127.459 119.914 -0.053 0.000 2.326 62 V HA 0.389 4.508 4.120 -0.001 0.000 0.281 62 V C 0.282 176.383 176.094 0.012 0.000 1.015 62 V CA -0.631 61.651 62.300 -0.029 0.000 0.823 62 V CB 0.592 32.388 31.823 -0.044 0.000 1.009 62 V HN 0.805 nan 8.190 nan 0.000 0.436 63 I N 2.676 123.278 120.570 0.053 0.000 2.793 63 I HA 0.911 5.080 4.170 -0.001 0.000 0.313 63 I C -0.170 175.999 176.117 0.087 0.000 0.998 63 I CA -0.469 60.871 61.300 0.066 0.000 1.140 63 I CB 2.072 40.123 38.000 0.085 0.000 1.327 63 I HN 0.697 nan 8.210 nan 0.000 0.491 64 E N 2.259 122.515 120.200 0.093 0.000 2.442 64 E HA 0.389 4.738 4.350 -0.001 0.000 0.278 64 E C -1.205 175.467 176.600 0.119 0.000 1.082 64 E CA -0.725 55.760 56.400 0.142 0.000 0.861 64 E CB 1.768 31.567 29.700 0.166 0.000 1.462 64 E HN 0.621 nan 8.360 nan 0.000 0.458 65 S N -0.457 115.326 115.700 0.138 0.000 4.167 65 S HA 0.363 4.832 4.470 -0.001 0.000 0.194 65 S C -0.680 173.993 174.600 0.122 0.000 1.053 65 S CA -0.253 58.010 58.200 0.105 0.000 1.663 65 S CB 0.104 63.363 63.200 0.098 0.000 0.938 65 S HN 0.412 nan 8.310 nan 0.000 0.804 66 L N 3.124 124.419 121.223 0.120 0.000 2.290 66 L HA 0.679 5.019 4.340 -0.001 0.000 0.284 66 L C -1.073 175.866 176.870 0.115 0.000 1.078 66 L CA -0.042 54.862 54.840 0.107 0.000 0.815 66 L CB 1.087 43.201 42.059 0.092 0.000 1.162 66 L HN 0.364 nan 8.230 nan 0.000 0.435 67 V N 4.416 124.402 119.914 0.120 0.000 2.769 67 V HA 0.775 4.895 4.120 -0.001 0.000 0.312 67 V C 0.695 176.817 176.094 0.047 0.000 1.058 67 V CA -0.358 62.012 62.300 0.116 0.000 0.952 67 V CB 1.581 33.545 31.823 0.235 0.000 1.019 67 V HN 0.922 nan 8.190 nan 0.000 0.445 68 G N 1.051 109.853 108.800 0.003 0.000 2.502 68 G HA2 0.404 4.363 3.960 -0.001 0.000 0.305 68 G HA3 0.404 4.363 3.960 -0.001 0.000 0.305 68 G C 0.339 175.201 174.900 -0.064 0.000 1.190 68 G CA -0.518 44.584 45.100 0.002 0.000 0.933 68 G HN 0.744 nan 8.290 nan 0.000 0.503 69 K N -0.614 119.691 120.400 -0.158 0.000 2.418 69 K HA 0.034 4.354 4.320 -0.001 0.000 0.195 69 K C -0.255 176.078 176.600 -0.445 0.000 1.035 69 K CA 0.374 56.441 56.287 -0.366 0.000 1.003 69 K CB 0.244 32.385 32.500 -0.598 0.000 0.793 69 K HN 0.508 nan 8.250 nan 0.000 0.494 70 W N 1.300 122.553 121.300 -0.079 0.000 2.448 70 W HA 0.447 5.107 4.660 0.000 0.000 0.339 70 W C 0.771 177.206 176.519 -0.140 0.000 1.124 70 W CA 0.105 57.398 57.345 -0.087 0.000 1.262 70 W CB 0.863 30.282 29.460 -0.069 0.000 1.251 70 W HN 0.205 nan 8.180 nan 0.000 0.597 71 G N 0.752 109.641 108.800 0.148 0.000 2.710 71 G HA2 0.167 4.126 3.960 -0.001 0.000 0.668 71 G HA3 0.167 4.126 3.960 -0.001 0.000 0.668 71 G C -0.558 174.293 174.900 -0.083 0.000 1.320 71 G CA -0.564 44.533 45.100 -0.004 0.000 0.860 71 G HN 1.042 nan 8.290 nan 0.000 0.538 72 T N -2.540 111.957 114.554 -0.095 0.000 2.907 72 T HA 0.648 4.997 4.350 -0.001 0.000 0.292 72 T C -0.403 174.250 174.700 -0.079 0.000 1.043 72 T CA -0.518 61.554 62.100 -0.047 0.000 1.003 72 T CB 1.696 70.583 68.868 0.032 0.000 1.084 72 T HN 0.906 nan 8.240 nan 0.000 0.483 73 W N 2.221 123.516 121.300 -0.009 0.000 2.261 73 W HA 0.450 5.110 4.660 0.000 0.000 0.323 73 W C 1.377 177.854 176.519 -0.070 0.000 1.243 73 W CA -0.379 56.937 57.345 -0.049 0.000 1.210 73 W CB 0.895 30.311 29.460 -0.075 0.000 1.149 73 W HN 0.991 nan 8.180 nan 0.000 0.562 74 T N -0.666 113.983 114.554 0.158 0.000 2.732 74 T HA 0.407 4.756 4.350 -0.001 0.000 0.287 74 T C 0.624 175.310 174.700 -0.024 0.000 0.993 74 T CA -0.812 61.314 62.100 0.043 0.000 0.966 74 T CB 0.575 69.444 68.868 0.001 0.000 1.047 74 T HN 0.418 nan 8.240 nan 0.000 0.527 75 S N -0.469 115.212 115.700 -0.030 0.000 2.624 75 S HA 0.480 4.949 4.470 -0.001 0.000 0.263 75 S C -0.353 174.182 174.600 -0.108 0.000 1.287 75 S CA -0.940 57.253 58.200 -0.012 0.000 0.990 75 S CB -0.267 62.954 63.200 0.034 0.000 0.950 75 S HN 0.513 nan 8.310 nan 0.000 0.561 76 F N -0.066 119.844 119.950 -0.067 0.000 2.410 76 F HA 0.457 4.984 4.527 -0.001 0.000 0.334 76 F C 0.177 175.865 175.800 -0.186 0.000 1.134 76 F CA -0.652 57.267 58.000 -0.135 0.000 1.227 76 F CB 0.564 39.506 39.000 -0.097 0.000 1.194 76 F HN 0.273 nan 8.300 nan 0.000 0.571 77 L N 3.223 124.364 121.223 -0.136 0.000 2.316 77 L HA 0.493 4.832 4.340 -0.001 0.000 0.280 77 L C -0.729 176.134 176.870 -0.012 0.000 1.006 77 L CA -0.537 54.206 54.840 -0.162 0.000 0.836 77 L CB 1.208 43.022 42.059 -0.408 0.000 1.221 77 L HN 0.249 nan 8.230 nan 0.000 0.418 78 V N 2.060 121.999 119.914 0.042 0.000 2.630 78 V HA 0.414 4.534 4.120 -0.001 0.000 0.305 78 V C 0.093 176.223 176.094 0.060 0.000 1.046 78 V CA -0.917 61.416 62.300 0.055 0.000 0.934 78 V CB 1.872 33.710 31.823 0.025 0.000 1.003 78 V HN 0.733 nan 8.190 nan 0.000 0.451 79 c N 5.192 123.828 118.600 0.061 0.000 2.653 79 c HA 0.172 4.741 4.570 -0.001 0.000 0.421 79 c C -0.413 173.695 174.090 0.030 0.000 1.334 79 c CA -0.343 56.015 56.329 0.048 0.000 1.885 79 c CB 0.182 42.711 42.510 0.032 0.000 2.645 79 c HN 0.786 nan 8.230 nan 0.000 0.601 80 P HA -0.090 nan 4.420 nan 0.000 0.218 80 P C 1.190 178.496 177.300 0.010 0.000 1.148 80 P CA 2.178 65.287 63.100 0.014 0.000 0.822 80 P CB 0.151 31.857 31.700 0.010 0.000 0.784 81 T N -7.161 107.396 114.554 0.004 0.000 3.154 81 T HA 0.333 4.682 4.350 -0.001 0.000 0.258 81 T C 1.148 175.859 174.700 0.019 0.000 0.899 81 T CA 0.326 62.431 62.100 0.009 0.000 0.908 81 T CB -0.303 68.564 68.868 -0.002 0.000 1.260 81 T HN 0.081 nan 8.240 nan 0.000 0.521 82 G N 1.075 109.865 108.800 -0.016 0.000 3.134 82 G HA2 0.631 4.590 3.960 -0.001 0.000 0.158 82 G HA3 0.631 4.590 3.960 -0.001 0.000 0.158 82 G C -1.006 173.939 174.900 0.075 0.000 1.334 82 G CA -0.838 44.248 45.100 -0.022 0.000 1.001 82 G HN 0.595 nan 8.290 nan 0.000 0.600 83 Y N -1.469 118.840 120.300 0.015 0.000 2.570 83 Y HA 0.729 5.279 4.550 -0.000 0.000 0.345 83 Y C -0.223 175.666 175.900 -0.019 0.000 1.014 83 Y CA -1.699 56.410 58.100 0.015 0.000 1.063 83 Y CB 0.955 39.445 38.460 0.050 0.000 1.272 83 Y HN 0.325 nan 8.280 nan 0.000 0.477 84 L N 2.467 123.765 121.223 0.124 0.000 2.540 84 L HA 0.070 4.409 4.340 -0.001 0.000 0.276 84 L C 0.489 177.419 176.870 0.101 0.000 1.212 84 L CA -0.079 54.757 54.840 -0.006 0.000 0.893 84 L CB 0.685 42.561 42.059 -0.304 0.000 1.138 84 L HN 0.853 nan 8.230 nan 0.000 0.491 85 V N 1.057 121.037 119.914 0.111 0.000 3.431 85 V HA 0.148 4.268 4.120 -0.001 0.000 0.255 85 V C 0.369 176.592 176.094 0.214 0.000 1.403 85 V CA 0.555 62.936 62.300 0.135 0.000 1.101 85 V CB 1.435 33.266 31.823 0.012 0.000 0.891 85 V HN 0.829 nan 8.190 nan 0.000 0.446 86 S N -0.477 115.421 115.700 0.331 0.000 2.596 86 S HA 0.729 5.198 4.470 -0.001 0.000 0.270 86 S C -1.745 173.213 174.600 0.596 0.000 1.155 86 S CA -0.416 58.048 58.200 0.441 0.000 0.827 86 S CB 1.851 65.275 63.200 0.372 0.000 1.130 86 S HN 0.387 nan 8.310 nan 0.000 0.467 87 F N 0.299 120.343 119.950 0.157 0.000 2.662 87 F HA 0.893 5.420 4.527 0.000 0.000 0.312 87 F C -0.783 174.692 175.800 -0.542 0.000 1.113 87 F CA -0.769 57.034 58.000 -0.328 0.000 0.951 87 F CB 1.405 40.029 39.000 -0.626 0.000 1.344 87 F HN 0.500 nan 8.300 nan 0.000 0.462 88 S N 2.198 117.350 115.700 -0.913 0.000 2.548 88 S HA 0.760 5.229 4.470 -0.001 0.000 0.276 88 S C -2.187 172.189 174.600 -0.373 0.000 1.129 88 S CA -0.482 57.114 58.200 -1.005 0.000 0.931 88 S CB 1.399 63.545 63.200 -1.756 0.000 1.068 88 S HN 0.872 nan 8.310 nan 0.000 0.480 89 L N 3.976 125.068 121.223 -0.219 0.000 2.329 89 L HA 0.641 4.980 4.340 -0.001 0.000 0.279 89 L C 0.068 176.875 176.870 -0.105 0.000 1.014 89 L CA -0.378 54.433 54.840 -0.049 0.000 0.814 89 L CB 1.584 43.623 42.059 -0.034 0.000 1.257 89 L HN 0.784 nan 8.230 nan 0.000 0.424 90 R N 2.765 123.073 120.500 -0.320 0.000 2.229 90 R HA 0.666 5.005 4.340 -0.001 0.000 0.328 90 R C -1.088 175.037 176.300 -0.292 0.000 1.009 90 R CA -0.078 55.661 56.100 -0.601 0.000 0.864 90 R CB 0.656 30.245 30.300 -1.184 0.000 1.085 90 R HN 0.847 nan 8.270 nan 0.000 0.453 91 S N 1.995 117.576 115.700 -0.198 0.000 2.595 91 S HA 0.346 4.816 4.470 -0.001 0.000 0.281 91 S C -1.049 173.510 174.600 -0.068 0.000 1.117 91 S CA -1.123 57.011 58.200 -0.109 0.000 0.873 91 S CB 2.014 65.162 63.200 -0.087 0.000 1.108 91 S HN 0.615 nan 8.310 nan 0.000 0.477 92 E N 0.799 120.981 120.200 -0.029 0.000 2.266 92 E HA 0.432 4.781 4.350 -0.001 0.000 0.277 92 E C -0.775 175.813 176.600 -0.020 0.000 1.018 92 E CA -0.433 55.966 56.400 -0.003 0.000 0.840 92 E CB 0.832 30.546 29.700 0.023 0.000 1.082 92 E HN 0.535 nan 8.360 nan 0.000 0.395 93 K N 1.680 122.071 120.400 -0.015 0.000 2.098 93 K HA 0.454 4.773 4.320 -0.001 0.000 0.257 93 K C -0.265 176.326 176.600 -0.016 0.000 0.999 93 K CA -0.471 55.804 56.287 -0.019 0.000 0.924 93 K CB 1.601 34.092 32.500 -0.015 0.000 1.028 93 K HN 0.407 nan 8.250 nan 0.000 0.466 94 S N -0.493 115.197 115.700 -0.015 0.000 4.185 94 S HA 0.228 4.697 4.470 -0.001 0.000 0.278 94 S C -1.368 173.229 174.600 -0.005 0.000 1.080 94 S CA -0.614 57.579 58.200 -0.012 0.000 1.356 94 S CB 0.688 63.882 63.200 -0.011 0.000 1.483 94 S HN 0.554 nan 8.310 nan 0.000 0.715 95 Q N -0.127 119.674 119.800 0.002 0.000 2.699 95 Q HA 0.504 4.844 4.340 -0.001 0.000 0.240 95 Q C 1.135 177.149 176.000 0.023 0.000 1.033 95 Q CA -0.335 55.473 55.803 0.009 0.000 0.938 95 Q CB -0.027 28.716 28.738 0.007 0.000 1.312 95 Q HN 0.736 nan 8.270 nan 0.000 0.507 96 G N 0.130 108.948 108.800 0.029 0.000 2.496 96 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.214 96 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.214 96 G C 1.100 176.048 174.900 0.080 0.000 1.234 96 G CA 0.638 45.768 45.100 0.049 0.000 0.807 96 G HN 0.627 nan 8.290 nan 0.000 0.543 97 G N 0.039 108.877 108.800 0.063 0.000 2.625 97 G HA2 0.316 4.276 3.960 -0.001 0.000 0.214 97 G HA3 0.316 4.276 3.960 -0.001 0.000 0.214 97 G C 0.868 175.812 174.900 0.074 0.000 1.132 97 G CA 0.928 46.069 45.100 0.069 0.000 0.782 97 G HN 0.792 nan 8.290 nan 0.000 0.538 98 G N 0.474 109.314 108.800 0.067 0.000 4.782 98 G HA2 0.385 4.344 3.960 -0.001 0.000 0.327 98 G HA3 0.385 4.344 3.960 -0.001 0.000 0.327 98 G C -0.712 174.230 174.900 0.069 0.000 1.466 98 G CA -0.492 44.644 45.100 0.060 0.000 1.017 98 G HN 0.022 nan 8.290 nan 0.000 0.543 99 D N 1.232 121.707 120.400 0.125 0.000 2.540 99 D HA 0.058 4.698 4.640 -0.001 0.000 0.237 99 D C -0.233 176.096 176.300 0.049 0.000 1.181 99 D CA 0.397 54.445 54.000 0.080 0.000 1.119 99 D CB 0.914 41.763 40.800 0.082 0.000 1.119 99 D HN 0.301 nan 8.370 nan 0.000 0.498 100 D N 0.044 120.455 120.400 0.019 0.000 2.767 100 D HA 0.057 4.697 4.640 -0.001 0.000 0.241 100 D C 0.520 176.806 176.300 -0.024 0.000 1.187 100 D CA -0.061 53.938 54.000 -0.002 0.000 0.999 100 D CB 0.340 41.131 40.800 -0.014 0.000 1.042 100 D HN 0.029 nan 8.370 nan 0.000 0.510 101 T N -0.569 113.962 114.554 -0.038 0.000 3.206 101 T HA 0.291 4.640 4.350 -0.001 0.000 0.253 101 T C 0.968 175.632 174.700 -0.059 0.000 1.042 101 T CA -0.583 61.485 62.100 -0.054 0.000 0.931 101 T CB 0.155 68.979 68.868 -0.073 0.000 1.029 101 T HN 0.296 nan 8.240 nan 0.000 0.564 102 A N 1.628 124.419 122.820 -0.048 0.000 2.587 102 A HA 0.535 4.854 4.320 -0.001 0.000 0.233 102 A C 0.926 178.481 177.584 -0.047 0.000 1.049 102 A CA -0.306 51.702 52.037 -0.049 0.000 0.754 102 A CB -0.251 18.727 19.000 -0.037 0.000 0.977 102 A HN 0.643 nan 8.150 nan 0.000 0.509 103 A N 2.376 125.168 122.820 -0.048 0.000 2.488 103 A HA 0.324 4.644 4.320 -0.001 0.000 0.249 103 A C 0.721 178.281 177.584 -0.039 0.000 1.083 103 A CA 0.232 52.241 52.037 -0.046 0.000 0.768 103 A CB -0.227 18.756 19.000 -0.029 0.000 1.017 103 A HN 0.952 nan 8.150 nan 0.000 0.496 104 N N 0.679 119.340 118.700 -0.066 0.000 2.463 104 N HA 0.068 4.808 4.740 -0.001 0.000 0.183 104 N C 0.035 175.504 175.510 -0.069 0.000 1.064 104 N CA 0.002 53.020 53.050 -0.053 0.000 0.879 104 N CB 0.285 38.740 38.487 -0.053 0.000 1.148 104 N HN 0.674 nan 8.380 nan 0.000 0.451 105 N N -0.047 118.582 118.700 -0.119 0.000 3.020 105 N HA 0.499 5.238 4.740 -0.001 0.000 0.248 105 N C -2.134 173.387 175.510 0.020 0.000 1.480 105 N CA -0.556 52.469 53.050 -0.043 0.000 0.874 105 N CB 2.024 40.447 38.487 -0.107 0.000 1.433 105 N HN -0.049 nan 8.380 nan 0.000 0.530 106 I N 0.409 121.079 120.570 0.167 0.000 2.841 106 I HA 0.353 4.522 4.170 -0.001 0.000 0.298 106 I C -1.677 174.465 176.117 0.041 0.000 1.304 106 I CA -0.511 60.828 61.300 0.064 0.000 1.019 106 I CB 1.901 39.816 38.000 -0.142 0.000 1.282 106 I HN 0.608 nan 8.210 nan 0.000 0.432 107 Q N 5.093 124.771 119.800 -0.202 0.000 2.347 107 Q HA 0.579 4.919 4.340 -0.001 0.000 0.271 107 Q C -2.124 173.681 176.000 -0.325 0.000 1.064 107 Q CA -0.691 54.998 55.803 -0.191 0.000 0.800 107 Q CB 2.636 31.178 28.738 -0.327 0.000 1.304 107 Q HN 0.469 nan 8.270 nan 0.000 0.438 108 F N 0.593 120.579 119.950 0.060 0.000 2.538 108 F HA 0.620 5.147 4.527 -0.001 0.000 0.325 108 F C -0.029 175.961 175.800 0.316 0.000 1.066 108 F CA -0.963 57.134 58.000 0.161 0.000 0.946 108 F CB 2.167 41.172 39.000 0.008 0.000 1.199 108 F HN 0.552 nan 8.300 nan 0.000 0.473 109 R N 1.187 122.016 120.500 0.548 0.000 2.460 109 R HA 0.657 4.996 4.340 -0.001 0.000 0.303 109 R C -1.527 174.862 176.300 0.148 0.000 0.968 109 R CA -0.280 55.963 56.100 0.238 0.000 0.889 109 R CB 0.752 31.076 30.300 0.039 0.000 1.123 109 R HN 0.763 nan 8.270 nan 0.000 0.455 110 c N 1.891 120.518 118.600 0.045 0.000 2.335 110 c HA 0.304 4.874 4.570 -0.001 0.000 0.363 110 c C 1.885 175.875 174.090 -0.167 0.000 1.198 110 c CA -0.051 56.250 56.329 -0.046 0.000 2.279 110 c CB 1.666 44.158 42.510 -0.029 0.000 2.334 110 c HN 1.039 nan 8.230 nan 0.000 0.559 111 S N 0.999 116.479 115.700 -0.366 0.000 2.419 111 S HA -0.197 4.272 4.470 -0.001 0.000 0.233 111 S C 0.933 175.370 174.600 -0.272 0.000 1.016 111 S CA 1.843 59.754 58.200 -0.482 0.000 0.974 111 S CB -0.540 62.008 63.200 -1.088 0.000 0.786 111 S HN 0.923 nan 8.310 nan 0.000 0.492 112 D N 0.660 120.940 120.400 -0.199 0.000 2.349 112 D HA 0.046 4.686 4.640 -0.001 0.000 0.224 112 D C 0.452 176.696 176.300 -0.094 0.000 1.029 112 D CA 0.389 54.317 54.000 -0.120 0.000 0.879 112 D CB -0.417 40.333 40.800 -0.083 0.000 0.906 112 D HN 0.294 nan 8.370 nan 0.000 0.528 113 E N -2.127 118.010 120.200 -0.105 0.000 4.047 113 E HA -0.154 4.196 4.350 -0.001 0.000 0.340 113 E C 0.209 176.767 176.600 -0.070 0.000 0.720 113 E CA 0.882 57.224 56.400 -0.097 0.000 1.320 113 E CB -2.189 27.455 29.700 -0.094 0.000 1.685 113 E HN 0.553 nan 8.360 nan 0.000 0.416 114 A N 0.638 123.434 122.820 -0.039 0.000 2.351 114 A HA 0.543 4.862 4.320 -0.001 0.000 0.257 114 A C 0.396 178.002 177.584 0.036 0.000 1.087 114 A CA 0.031 52.067 52.037 -0.002 0.000 0.798 114 A CB 1.021 20.030 19.000 0.014 0.000 1.033 114 A HN 0.042 nan 8.150 nan 0.000 0.488 115 V N 3.276 123.230 119.914 0.068 0.000 2.444 115 V HA 0.295 4.414 4.120 -0.001 0.000 0.294 115 V C -0.874 175.335 176.094 0.191 0.000 1.022 115 V CA -0.606 61.783 62.300 0.149 0.000 0.850 115 V CB 1.396 33.295 31.823 0.127 0.000 0.992 115 V HN 0.667 nan 8.190 nan 0.000 0.426 116 L N 6.271 127.671 121.223 0.294 0.000 2.257 116 L HA 0.543 4.882 4.340 -0.001 0.000 0.290 116 L C -0.043 177.072 176.870 0.407 0.000 1.044 116 L CA -0.332 54.717 54.840 0.349 0.000 0.810 116 L CB 1.103 43.462 42.059 0.500 0.000 1.193 116 L HN 0.303 nan 8.230 nan 0.000 0.425 117 V N 2.551 122.639 119.914 0.290 0.000 2.439 117 V HA 0.627 4.747 4.120 -0.001 0.000 0.282 117 V C 1.011 177.324 176.094 0.365 0.000 1.039 117 V CA -0.604 61.861 62.300 0.275 0.000 0.913 117 V CB 1.517 33.432 31.823 0.153 0.000 0.983 117 V HN 0.919 nan 8.190 nan 0.000 0.460 118 G N 1.775 110.870 108.800 0.492 0.000 2.599 118 G HA2 0.222 4.182 3.960 -0.001 0.000 0.264 118 G HA3 0.222 4.182 3.960 -0.001 0.000 0.264 118 G C -0.018 175.024 174.900 0.237 0.000 1.200 118 G CA -0.274 45.096 45.100 0.450 0.000 0.896 118 G HN 0.687 nan 8.290 nan 0.000 0.536 119 D N -0.058 120.434 120.400 0.154 0.000 3.060 119 D HA 0.279 4.918 4.640 -0.001 0.000 0.245 119 D C 1.236 177.581 176.300 0.076 0.000 1.274 119 D CA 0.052 54.104 54.000 0.087 0.000 0.864 119 D CB -0.256 40.571 40.800 0.045 0.000 1.073 119 D HN 0.388 nan 8.370 nan 0.000 0.473 120 G N -0.244 108.611 108.800 0.092 0.000 2.582 120 G HA2 0.362 4.321 3.960 -0.001 0.000 0.232 120 G HA3 0.362 4.321 3.960 -0.001 0.000 0.232 120 G C 0.008 174.905 174.900 -0.004 0.000 1.458 120 G CA -0.443 44.687 45.100 0.051 0.000 1.062 120 G HN 0.121 nan 8.290 nan 0.000 0.566 121 L N -0.478 120.730 121.223 -0.026 0.000 2.468 121 L HA 0.349 4.688 4.340 -0.001 0.000 0.254 121 L C 1.445 178.182 176.870 -0.221 0.000 1.171 121 L CA -0.074 54.721 54.840 -0.074 0.000 0.809 121 L CB 1.173 43.276 42.059 0.072 0.000 1.155 121 L HN 0.410 nan 8.230 nan 0.000 0.473 122 S N -0.651 114.761 115.700 -0.481 0.000 2.577 122 S HA 0.155 4.624 4.470 -0.001 0.000 0.219 122 S C 0.026 174.160 174.600 -0.776 0.000 0.962 122 S CA -0.426 57.395 58.200 -0.631 0.000 0.921 122 S CB 0.025 62.784 63.200 -0.734 0.000 0.789 122 S HN 0.367 nan 8.310 nan 0.000 0.497 123 W N 1.939 123.183 121.300 -0.093 0.000 2.375 123 W HA 0.532 5.191 4.660 -0.001 0.000 0.336 123 W C 1.125 177.564 176.519 -0.133 0.000 1.160 123 W CA 0.239 57.528 57.345 -0.093 0.000 1.266 123 W CB 0.269 29.685 29.460 -0.072 0.000 1.195 123 W HN 0.416 nan 8.180 nan 0.000 0.599 124 G N 1.923 110.793 108.800 0.116 0.000 2.553 124 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.242 124 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.242 124 G C -0.643 174.207 174.900 -0.084 0.000 1.277 124 G CA -0.505 44.595 45.100 0.000 0.000 0.910 124 G HN 0.530 nan 8.290 nan 0.000 0.576 125 R N -1.666 118.758 120.500 -0.126 0.000 2.734 125 R HA 0.529 4.869 4.340 -0.001 0.000 0.271 125 R C -1.014 175.193 176.300 -0.156 0.000 1.021 125 R CA -0.881 55.153 56.100 -0.110 0.000 0.893 125 R CB 1.055 31.350 30.300 -0.009 0.000 1.244 125 R HN 0.330 nan 8.270 nan 0.000 0.464 126 F N -0.061 119.838 119.950 -0.086 0.000 2.382 126 F HA 0.408 4.934 4.527 -0.001 0.000 0.331 126 F C 1.444 177.150 175.800 -0.156 0.000 1.121 126 F CA 0.444 58.353 58.000 -0.152 0.000 1.183 126 F CB 0.898 39.779 39.000 -0.199 0.000 1.207 126 F HN 0.551 nan 8.300 nan 0.000 0.555 127 G N 1.000 109.785 108.800 -0.025 0.000 2.671 127 G HA2 0.557 4.516 3.960 -0.001 0.000 0.275 127 G HA3 0.557 4.516 3.960 -0.001 0.000 0.275 127 G C -2.798 172.017 174.900 -0.142 0.000 1.368 127 G CA -1.660 43.388 45.100 -0.085 0.000 1.044 127 G HN 0.320 nan 8.290 nan 0.000 0.543 128 P HA 0.042 nan 4.420 nan 0.000 0.266 128 P C -0.706 176.499 177.300 -0.158 0.000 1.193 128 P CA 0.175 63.240 63.100 -0.058 0.000 0.770 128 P CB 0.474 32.143 31.700 -0.052 0.000 0.836 129 W N 1.117 122.328 121.300 -0.149 0.000 2.161 129 W HA 0.273 4.932 4.660 -0.001 0.000 0.344 129 W C 1.061 177.446 176.519 -0.223 0.000 1.262 129 W CA 0.245 57.470 57.345 -0.199 0.000 1.270 129 W CB 0.245 29.629 29.460 -0.127 0.000 1.126 129 W HN 0.317 nan 8.180 nan 0.000 0.598 130 S N 1.182 116.830 115.700 -0.086 0.000 2.661 130 S HA 0.470 4.939 4.470 -0.001 0.000 0.265 130 S C -0.158 174.508 174.600 0.111 0.000 1.225 130 S CA -0.837 57.327 58.200 -0.061 0.000 0.986 130 S CB 0.718 63.900 63.200 -0.029 0.000 1.008 130 S HN 0.413 nan 8.310 nan 0.000 0.565 131 K N 0.170 120.637 120.400 0.112 0.000 2.168 131 K HA 0.264 4.583 4.320 -0.001 0.000 0.258 131 K C 0.324 177.011 176.600 0.144 0.000 1.010 131 K CA -0.493 55.859 56.287 0.108 0.000 0.929 131 K CB 0.440 32.993 32.500 0.088 0.000 0.998 131 K HN 0.536 nan 8.250 nan 0.000 0.479 132 R N 0.667 121.233 120.500 0.110 0.000 2.500 132 R HA 0.381 4.720 4.340 -0.001 0.000 0.275 132 R C -0.594 175.775 176.300 0.114 0.000 1.051 132 R CA -0.259 55.909 56.100 0.113 0.000 1.088 132 R CB 0.609 30.945 30.300 0.060 0.000 1.063 132 R HN 0.929 nan 8.270 nan 0.000 0.511 133 c N -0.036 118.639 118.600 0.126 0.000 3.056 133 c HA 0.340 4.909 4.570 -0.001 0.000 0.336 133 c C -1.895 172.274 174.090 0.130 0.000 1.356 133 c CA -1.259 55.142 56.329 0.119 0.000 1.216 133 c CB 0.753 43.344 42.510 0.134 0.000 1.391 133 c HN 0.867 nan 8.230 nan 0.000 0.445 134 K N 1.600 122.034 120.400 0.058 0.000 2.264 134 K HA 0.595 4.914 4.320 -0.001 0.000 0.277 134 K C -0.590 176.045 176.600 0.059 0.000 1.067 134 K CA -0.085 56.144 56.287 -0.096 0.000 0.900 134 K CB 0.917 32.979 32.500 -0.729 0.000 1.124 134 K HN 0.551 nan 8.250 nan 0.000 0.469 135 I N 3.053 123.704 120.570 0.135 0.000 2.471 135 I HA -0.048 4.121 4.170 -0.001 0.000 0.286 135 I C 1.124 177.399 176.117 0.263 0.000 1.079 135 I CA -0.311 61.089 61.300 0.167 0.000 1.398 135 I CB 0.506 38.504 38.000 -0.003 0.000 1.403 135 I HN 0.872 nan 8.210 nan 0.000 0.530 136 c N 2.454 121.251 118.600 0.328 0.000 3.785 136 c HA 0.711 5.280 4.570 -0.001 0.000 0.312 136 c C 0.592 174.912 174.090 0.383 0.000 1.566 136 c CA -0.178 56.358 56.329 0.344 0.000 1.837 136 c CB -0.680 42.045 42.510 0.358 0.000 2.826 136 c HN 0.849 nan 8.230 nan 0.000 0.667 137 G N 0.829 109.855 108.800 0.377 0.000 2.523 137 G HA2 0.635 4.594 3.960 -0.001 0.000 0.291 137 G HA3 0.635 4.594 3.960 -0.001 0.000 0.291 137 G C -1.755 173.337 174.900 0.321 0.000 1.450 137 G CA -0.098 45.140 45.100 0.230 0.000 0.790 137 G HN 1.003 nan 8.290 nan 0.000 0.496 138 L N -2.262 119.066 121.223 0.175 0.000 2.479 138 L HA 0.969 5.308 4.340 -0.001 0.000 0.255 138 L C -1.195 175.695 176.870 0.033 0.000 1.026 138 L CA -1.019 53.866 54.840 0.076 0.000 0.842 138 L CB 2.552 44.681 42.059 0.116 0.000 1.444 138 L HN 0.707 nan 8.230 nan 0.000 0.409 139 Q N 1.351 121.101 119.800 -0.083 0.000 2.271 139 Q HA 0.538 4.878 4.340 -0.001 0.000 0.268 139 Q C -1.479 174.585 176.000 0.106 0.000 1.021 139 Q CA -0.464 55.368 55.803 0.048 0.000 0.802 139 Q CB 2.476 31.243 28.738 0.049 0.000 1.282 139 Q HN 0.910 nan 8.270 nan 0.000 0.431 140 T N 0.464 115.128 114.554 0.184 0.000 2.925 140 T HA 0.545 4.895 4.350 -0.001 0.000 0.285 140 T C -0.547 174.279 174.700 0.211 0.000 1.021 140 T CA -0.880 61.320 62.100 0.166 0.000 1.042 140 T CB 1.729 70.650 68.868 0.089 0.000 1.037 140 T HN 0.510 nan 8.240 nan 0.000 0.481 141 K N 2.062 122.423 120.400 -0.065 0.000 2.483 141 K HA 0.579 4.898 4.320 -0.001 0.000 0.256 141 K C -1.648 174.821 176.600 -0.218 0.000 0.961 141 K CA -0.744 55.322 56.287 -0.368 0.000 0.873 141 K CB 1.208 33.010 32.500 -1.163 0.000 1.107 141 K HN 0.558 nan 8.250 nan 0.000 0.432 142 V N 3.298 123.144 119.914 -0.114 0.000 2.495 142 V HA 0.255 4.374 4.120 -0.001 0.000 0.298 142 V C -0.257 175.807 176.094 -0.050 0.000 1.031 142 V CA -0.929 61.335 62.300 -0.061 0.000 0.871 142 V CB 1.617 33.436 31.823 -0.006 0.000 0.988 142 V HN 0.708 nan 8.190 nan 0.000 0.432 143 E N 2.521 122.700 120.200 -0.035 0.000 2.105 143 E HA 0.277 4.627 4.350 -0.001 0.000 0.285 143 E C 0.131 176.739 176.600 0.012 0.000 1.055 143 E CA 0.116 56.511 56.400 -0.010 0.000 0.843 143 E CB 1.120 30.822 29.700 0.003 0.000 1.067 143 E HN 0.847 nan 8.360 nan 0.000 0.398 144 S N 4.569 120.278 115.700 0.015 0.000 3.572 144 S HA -0.117 4.352 4.470 -0.001 0.000 0.394 144 S C -1.498 173.138 174.600 0.061 0.000 0.923 144 S CA 0.435 58.655 58.200 0.033 0.000 1.291 144 S CB -0.857 62.364 63.200 0.035 0.000 0.914 144 S HN 0.561 nan 8.310 nan 0.000 0.545 145 P HA -0.145 nan 4.420 nan 0.000 0.223 145 P C 0.821 178.141 177.300 0.034 0.000 1.144 145 P CA 1.232 64.360 63.100 0.047 0.000 0.783 145 P CB 0.167 31.884 31.700 0.028 0.000 0.771 146 Q N -0.988 118.833 119.800 0.036 0.000 2.217 146 Q HA 0.232 4.572 4.340 -0.001 0.000 0.217 146 Q C 1.340 177.385 176.000 0.074 0.000 0.844 146 Q CA 0.062 55.870 55.803 0.009 0.000 0.957 146 Q CB 0.657 29.392 28.738 -0.006 0.000 1.127 146 Q HN 0.167 nan 8.270 nan 0.000 0.503 147 G N 0.854 109.737 108.800 0.139 0.000 2.485 147 G HA2 0.292 4.251 3.960 -0.001 0.000 0.260 147 G HA3 0.292 4.251 3.960 -0.001 0.000 0.260 147 G C 0.185 175.281 174.900 0.326 0.000 1.459 147 G CA -0.512 44.688 45.100 0.167 0.000 1.060 147 G HN 0.027 nan 8.290 nan 0.000 0.546 148 L N 0.119 121.465 121.223 0.206 0.000 2.472 148 L HA 0.245 4.584 4.340 -0.001 0.000 0.260 148 L C 2.169 178.996 176.870 -0.072 0.000 1.209 148 L CA 0.070 55.002 54.840 0.154 0.000 0.817 148 L CB 0.491 42.555 42.059 0.008 0.000 1.106 148 L HN 0.735 nan 8.230 nan 0.000 0.479 149 R N 0.669 120.769 120.500 -0.666 0.000 2.103 149 R HA -0.157 4.183 4.340 -0.001 0.000 0.242 149 R C 0.993 176.940 176.300 -0.589 0.000 1.142 149 R CA 1.835 57.138 56.100 -1.328 0.000 0.960 149 R CB 0.131 29.619 30.300 -1.353 0.000 0.858 149 R HN 0.651 nan 8.270 nan 0.000 0.439 150 D N -0.137 120.053 120.400 -0.350 0.000 2.363 150 D HA -0.078 4.562 4.640 -0.001 0.000 0.220 150 D C 0.546 176.765 176.300 -0.135 0.000 0.994 150 D CA 0.643 54.514 54.000 -0.215 0.000 0.890 150 D CB 0.173 40.873 40.800 -0.166 0.000 0.906 150 D HN 0.341 nan 8.370 nan 0.000 0.530 151 D N 0.340 120.679 120.400 -0.101 0.000 2.323 151 D HA -0.019 4.620 4.640 -0.001 0.000 0.218 151 D C 0.648 176.946 176.300 -0.003 0.000 0.973 151 D CA 0.500 54.479 54.000 -0.035 0.000 0.890 151 D CB -0.155 40.644 40.800 -0.001 0.000 1.011 151 D HN -0.039 nan 8.370 nan 0.000 0.499 152 T N 1.342 115.918 114.554 0.036 0.000 2.902 152 T HA 0.450 4.799 4.350 -0.001 0.000 0.301 152 T C 0.116 174.835 174.700 0.031 0.000 1.012 152 T CA 0.070 62.225 62.100 0.092 0.000 1.151 152 T CB 0.800 69.840 68.868 0.287 0.000 0.946 152 T HN 0.156 nan 8.240 nan 0.000 0.542 153 A N 3.512 126.343 122.820 0.019 0.000 2.547 153 A HA 0.534 4.853 4.320 -0.001 0.000 0.298 153 A C -0.815 176.756 177.584 -0.021 0.000 1.062 153 A CA -0.794 51.239 52.037 -0.007 0.000 0.748 153 A CB 1.015 20.002 19.000 -0.021 0.000 1.288 153 A HN 0.860 nan 8.150 nan 0.000 0.396 154 L N 3.149 124.357 121.223 -0.026 0.000 2.361 154 L HA 0.255 4.595 4.340 -0.001 0.000 0.278 154 L C 0.707 177.539 176.870 -0.064 0.000 1.113 154 L CA -0.227 54.590 54.840 -0.039 0.000 0.849 154 L CB 0.467 42.514 42.059 -0.021 0.000 1.155 154 L HN 0.922 nan 8.230 nan 0.000 0.452 155 N N 3.242 121.876 118.700 -0.111 0.000 2.402 155 N HA 0.068 4.807 4.740 -0.001 0.000 0.174 155 N C 0.017 175.433 175.510 -0.157 0.000 1.027 155 N CA 0.246 53.211 53.050 -0.141 0.000 0.891 155 N CB 0.478 38.846 38.487 -0.198 0.000 1.016 155 N HN 0.620 nan 8.380 nan 0.000 0.439 156 N N -0.361 118.226 118.700 -0.189 0.000 3.046 156 N HA 0.274 5.014 4.740 -0.001 0.000 0.243 156 N C -1.896 173.582 175.510 -0.053 0.000 1.452 156 N CA -0.257 52.718 53.050 -0.125 0.000 0.882 156 N CB 2.385 40.742 38.487 -0.217 0.000 1.425 156 N HN -0.286 nan 8.380 nan 0.000 0.517 157 V N 0.259 120.180 119.914 0.013 0.000 3.012 157 V HA 0.684 4.803 4.120 -0.001 0.000 0.307 157 V C -0.884 175.036 176.094 -0.290 0.000 1.166 157 V CA -1.031 61.151 62.300 -0.198 0.000 0.974 157 V CB 2.099 33.559 31.823 -0.605 0.000 1.040 157 V HN 0.804 nan 8.190 nan 0.000 0.428 158 R N 1.780 121.957 120.500 -0.538 0.000 2.514 158 R HA 0.776 5.115 4.340 -0.001 0.000 0.296 158 R C -2.000 173.712 176.300 -0.980 0.000 1.012 158 R CA -0.485 55.260 56.100 -0.591 0.000 0.897 158 R CB 1.538 31.521 30.300 -0.529 0.000 1.184 158 R HN 0.452 nan 8.270 nan 0.000 0.440 159 F N 2.114 121.742 119.950 -0.536 0.000 2.432 159 F HA 0.504 5.030 4.527 -0.002 0.000 0.329 159 F C -0.201 175.202 175.800 -0.662 0.000 1.076 159 F CA -1.020 56.672 58.000 -0.513 0.000 1.018 159 F CB 1.089 39.940 39.000 -0.249 0.000 1.201 159 F HN 0.338 nan 8.300 nan 0.000 0.489 160 F N 1.118 121.142 119.950 0.124 0.000 2.404 160 F HA 0.401 4.929 4.527 0.001 0.000 0.354 160 F C -0.176 175.742 175.800 0.197 0.000 1.122 160 F CA -1.032 57.001 58.000 0.055 0.000 1.080 160 F CB 0.766 39.769 39.000 0.005 0.000 1.131 160 F HN 0.268 nan 8.300 nan 0.000 0.471 161 c N 2.974 121.775 118.600 0.335 0.000 2.415 161 c HA 0.510 5.080 4.570 -0.001 0.000 0.369 161 c C 0.355 174.638 174.090 0.323 0.000 1.279 161 c CA -0.926 55.575 56.329 0.285 0.000 1.886 161 c CB -0.812 41.830 42.510 0.221 0.000 2.468 161 c HN 0.852 nan 8.230 nan 0.000 0.553 162 c N 3.046 121.824 118.600 0.297 0.000 2.399 162 c HA 0.478 5.048 4.570 -0.001 0.000 0.348 162 c C 0.772 174.996 174.090 0.223 0.000 1.183 162 c CA -0.734 55.765 56.329 0.284 0.000 2.023 162 c CB 1.056 43.764 42.510 0.330 0.000 2.361 162 c HN 0.879 nan 8.230 nan 0.000 0.521 163 K N 0.000 120.501 120.400 0.169 0.000 2.780 163 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 163 K CA 0.000 56.359 56.287 0.120 0.000 0.838 163 K CB 0.000 32.544 32.500 0.074 0.000 1.064 163 K HN 0.000 nan 8.250 nan 0.000 0.543