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 3bb6_1_B DATA FIRST_RESID 2 DATA SEQUENCE LQIPQNYIHT RSTPFWNKQT APAGIFERHL DKGTRPGVYP RLSVXHGAVK DATA SEQUENCE YLGYADEHSA EPDQVILIEA GQFAVFPPEK WHNIEAXTDD TYFNIDFFVA DATA SEQUENCE PEVLXEGAQQ 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.792 176.870 -0.129 0.000 1.165 2 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 2 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 3 Q N 2.727 122.404 119.800 -0.205 0.000 2.356 3 Q HA 0.679 5.019 4.340 -0.000 0.000 0.270 3 Q C -1.144 174.552 176.000 -0.507 0.000 1.058 3 Q CA -0.793 54.848 55.803 -0.270 0.000 0.802 3 Q CB 3.148 31.766 28.738 -0.200 0.000 1.303 3 Q HN 0.463 nan 8.270 nan 0.000 0.444 4 I N 3.525 123.741 120.570 -0.590 0.000 2.352 4 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 4 I C -2.004 173.687 176.117 -0.709 0.000 1.036 4 I CA -1.890 58.881 61.300 -0.881 0.000 1.336 4 I CB 0.608 38.132 38.000 -0.793 0.000 1.407 4 I HN 0.260 nan 8.210 nan 0.000 0.497 5 P HA -0.063 nan 4.420 nan 0.000 0.265 5 P C 0.414 177.579 177.300 -0.224 0.000 1.187 5 P CA -0.025 62.800 63.100 -0.458 0.000 0.766 5 P CB 0.500 31.963 31.700 -0.395 0.000 0.820 6 Q N 2.798 122.535 119.800 -0.106 0.000 2.368 6 Q HA -0.232 4.108 4.340 -0.000 0.000 0.210 6 Q C 1.117 177.155 176.000 0.064 0.000 0.982 6 Q CA 1.831 57.614 55.803 -0.033 0.000 0.884 6 Q CB -0.289 28.430 28.738 -0.032 0.000 0.933 6 Q HN 0.603 nan 8.270 nan 0.000 0.460 7 N N -1.966 116.822 118.700 0.147 0.000 2.336 7 N HA -0.035 4.705 4.740 -0.000 0.000 0.189 7 N C -0.452 175.211 175.510 0.254 0.000 1.113 7 N CA -0.385 52.767 53.050 0.171 0.000 0.858 7 N CB 0.149 38.716 38.487 0.133 0.000 0.970 7 N HN -0.019 nan 8.380 nan 0.000 0.471 8 Y N 1.470 121.800 120.300 0.050 0.000 2.330 8 Y HA 0.290 4.840 4.550 -0.000 0.000 0.341 8 Y C 0.669 176.676 175.900 0.179 0.000 1.278 8 Y CA -0.886 57.284 58.100 0.116 0.000 1.453 8 Y CB 0.560 39.099 38.460 0.132 0.000 1.342 8 Y HN -0.037 nan 8.280 nan 0.000 0.590 9 I N 2.182 122.914 120.570 0.271 0.000 2.433 9 I HA 0.147 4.317 4.170 -0.000 0.000 0.292 9 I C -0.184 176.004 176.117 0.119 0.000 1.001 9 I CA -0.941 60.470 61.300 0.186 0.000 1.119 9 I CB 1.278 39.315 38.000 0.061 0.000 1.289 9 I HN 0.508 nan 8.210 nan 0.000 0.438 10 H N 5.406 124.426 119.070 -0.084 0.000 2.975 10 H HA 0.059 4.615 4.556 -0.000 0.000 0.303 10 H C 0.487 175.649 175.328 -0.276 0.000 1.023 10 H CA 0.828 56.574 56.048 -0.504 0.000 1.473 10 H CB 1.263 30.749 29.762 -0.460 0.000 1.498 10 H HN 0.869 nan 8.280 nan 0.000 0.549 11 T N 2.096 116.331 114.554 -0.532 0.000 2.999 11 T HA 0.184 4.533 4.350 -0.000 0.000 0.247 11 T C 0.920 175.469 174.700 -0.252 0.000 1.012 11 T CA -0.344 61.605 62.100 -0.252 0.000 1.048 11 T CB 0.818 69.588 68.868 -0.163 0.000 1.020 11 T HN 0.525 nan 8.240 nan 0.000 0.478 12 R N 0.191 120.441 120.500 -0.415 0.000 2.707 12 R HA 0.599 4.939 4.340 -0.000 0.000 0.272 12 R C -2.052 174.166 176.300 -0.137 0.000 1.011 12 R CA -0.408 55.588 56.100 -0.174 0.000 0.893 12 R CB 2.223 32.458 30.300 -0.108 0.000 1.233 12 R HN 0.168 nan 8.270 nan 0.000 0.464 13 S N 1.313 117.014 115.700 0.001 0.000 2.672 13 S HA 0.312 4.782 4.470 -0.000 0.000 0.291 13 S C -0.778 173.752 174.600 -0.117 0.000 1.145 13 S CA -0.477 57.710 58.200 -0.021 0.000 1.013 13 S CB 1.243 64.471 63.200 0.046 0.000 1.017 13 S HN 0.628 nan 8.310 nan 0.000 0.487 14 T N 3.482 117.901 114.554 -0.226 0.000 2.904 14 T HA 0.631 4.981 4.350 -0.000 0.000 0.290 14 T C -2.381 171.939 174.700 -0.632 0.000 1.018 14 T CA -1.474 60.349 62.100 -0.461 0.000 1.075 14 T CB 0.866 69.188 68.868 -0.911 0.000 0.986 14 T HN 0.470 nan 8.240 nan 0.000 0.523 15 P HA 0.247 nan 4.420 nan 0.000 0.275 15 P C -0.485 176.391 177.300 -0.707 0.000 1.266 15 P CA -0.688 62.097 63.100 -0.526 0.000 0.793 15 P CB 0.316 31.894 31.700 -0.202 0.000 1.074 16 F N -0.307 119.484 119.950 -0.265 0.000 2.538 16 F HA 0.100 4.627 4.527 -0.001 0.000 0.371 16 F C 0.713 176.448 175.800 -0.110 0.000 1.087 16 F CA 0.825 58.717 58.000 -0.180 0.000 1.250 16 F CB -0.228 38.805 39.000 0.056 0.000 1.110 16 F HN 0.210 nan 8.300 nan 0.000 0.570 17 W N 3.047 124.260 121.300 -0.146 0.000 2.781 17 W HA 0.358 5.018 4.660 -0.000 0.000 0.345 17 W C -0.414 175.980 176.519 -0.208 0.000 1.085 17 W CA -1.214 55.987 57.345 -0.241 0.000 1.198 17 W CB 1.616 30.855 29.460 -0.368 0.000 1.423 17 W HN 0.502 nan 8.180 nan 0.000 0.532 18 N N -0.342 118.537 118.700 0.298 0.000 3.091 18 N HA 0.328 5.068 4.740 -0.000 0.000 0.329 18 N C 0.587 176.351 175.510 0.423 0.000 1.430 18 N CA -0.745 52.527 53.050 0.369 0.000 0.755 18 N CB 1.134 39.773 38.487 0.253 0.000 1.626 18 N HN 0.276 nan 8.380 nan 0.000 0.614 19 K N -1.240 119.362 120.400 0.338 0.000 2.211 19 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 19 K C 0.998 177.631 176.600 0.056 0.000 1.047 19 K CA 1.525 57.916 56.287 0.174 0.000 0.935 19 K CB 0.074 32.592 32.500 0.030 0.000 0.728 19 K HN 0.472 nan 8.250 nan 0.000 0.452 20 Q N -1.090 118.762 119.800 0.086 0.000 2.324 20 Q HA -0.023 4.317 4.340 -0.000 0.000 0.207 20 Q C 2.032 178.057 176.000 0.041 0.000 0.928 20 Q CA 1.570 57.396 55.803 0.038 0.000 0.890 20 Q CB 0.203 28.956 28.738 0.025 0.000 1.001 20 Q HN 0.446 nan 8.270 nan 0.000 0.517 21 T N -1.151 113.440 114.554 0.062 0.000 3.067 21 T HA 0.327 4.677 4.350 -0.000 0.000 0.261 21 T C 0.977 175.525 174.700 -0.254 0.000 1.110 21 T CA 0.375 62.473 62.100 -0.004 0.000 1.113 21 T CB -0.018 68.915 68.868 0.108 0.000 0.917 21 T HN 0.186 nan 8.240 nan 0.000 0.499 22 A N 3.467 126.155 122.820 -0.219 0.000 2.407 22 A HA 0.521 4.840 4.320 -0.000 0.000 0.248 22 A C -2.095 175.183 177.584 -0.511 0.000 1.082 22 A CA -1.627 49.995 52.037 -0.692 0.000 0.785 22 A CB -0.139 18.838 19.000 -0.039 0.000 1.020 22 A HN 0.304 nan 8.150 nan 0.000 0.489 23 P HA 0.114 nan 4.420 nan 0.000 0.267 23 P C 0.767 177.965 177.300 -0.170 0.000 1.209 23 P CA 0.666 63.527 63.100 -0.399 0.000 0.763 23 P CB 0.927 32.377 31.700 -0.418 0.000 0.816 24 A N 4.800 127.611 122.820 -0.015 0.000 1.958 24 A HA -0.190 4.129 4.320 -0.000 0.000 0.221 24 A C 2.344 179.982 177.584 0.089 0.000 1.178 24 A CA 2.229 54.351 52.037 0.142 0.000 0.642 24 A CB -1.736 17.304 19.000 0.066 0.000 0.816 24 A HN 0.622 nan 8.150 nan 0.000 0.453 25 G N -0.663 108.094 108.800 -0.071 0.000 2.470 25 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.220 25 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.220 25 G C 1.436 176.116 174.900 -0.367 0.000 1.121 25 G CA 0.902 45.906 45.100 -0.159 0.000 0.766 25 G HN 0.572 nan 8.290 nan 0.000 0.553 26 I N -0.782 119.528 120.570 -0.434 0.000 2.676 26 I HA 0.051 4.221 4.170 -0.000 0.000 0.259 26 I C 1.590 177.472 176.117 -0.393 0.000 1.194 26 I CA 0.531 61.496 61.300 -0.559 0.000 1.473 26 I CB 0.082 37.833 38.000 -0.415 0.000 1.096 26 I HN 0.142 nan 8.210 nan 0.000 0.443 27 F N 0.656 120.604 119.950 -0.003 0.000 2.710 27 F HA 0.117 4.644 4.527 -0.000 0.000 0.298 27 F C 0.990 176.819 175.800 0.048 0.000 1.137 27 F CA 0.172 58.202 58.000 0.049 0.000 1.444 27 F CB -0.214 38.811 39.000 0.041 0.000 1.111 27 F HN -0.019 nan 8.300 nan 0.000 0.580 28 E N -0.193 120.098 120.200 0.151 0.000 2.212 28 E HA 0.307 4.657 4.350 -0.000 0.000 0.270 28 E C -0.154 176.553 176.600 0.179 0.000 0.956 28 E CA -0.896 55.579 56.400 0.125 0.000 0.825 28 E CB 0.815 30.567 29.700 0.086 0.000 1.167 28 E HN -0.092 nan 8.360 nan 0.000 0.400 29 R N 3.221 123.784 120.500 0.104 0.000 2.486 29 R HA 0.015 4.354 4.340 -0.000 0.000 0.303 29 R C -0.185 176.283 176.300 0.279 0.000 0.958 29 R CA 0.567 56.722 56.100 0.092 0.000 1.077 29 R CB -0.115 30.107 30.300 -0.129 0.000 0.921 29 R HN 0.662 nan 8.270 nan 0.000 0.406 30 H N 2.160 121.222 119.070 -0.014 0.000 2.928 30 H HA 0.401 4.957 4.556 -0.000 0.000 0.285 30 H C -1.883 173.116 175.328 -0.549 0.000 1.438 30 H CA -1.062 54.901 56.048 -0.142 0.000 1.176 30 H CB 0.947 30.608 29.762 -0.168 0.000 1.864 30 H HN 0.360 nan 8.280 nan 0.000 0.567 31 L N 2.479 123.270 121.223 -0.720 0.000 2.372 31 L HA 0.292 4.632 4.340 -0.000 0.000 0.273 31 L C -0.804 175.937 176.870 -0.216 0.000 0.989 31 L CA -0.348 54.059 54.840 -0.723 0.000 0.841 31 L CB 1.087 42.469 42.059 -1.129 0.000 1.225 31 L HN 0.561 nan 8.230 nan 0.000 0.414 32 D N 4.460 124.874 120.400 0.024 0.000 2.548 32 D HA -0.032 4.608 4.640 -0.000 0.000 0.231 32 D C 0.147 176.474 176.300 0.046 0.000 1.142 32 D CA 0.387 54.496 54.000 0.181 0.000 0.866 32 D CB 0.737 41.723 40.800 0.310 0.000 1.190 32 D HN 0.206 nan 8.370 nan 0.000 0.469 33 K N 0.927 121.349 120.400 0.037 0.000 2.472 33 K HA 0.186 4.505 4.320 -0.000 0.000 0.280 33 K C 1.284 177.857 176.600 -0.045 0.000 1.028 33 K CA 0.334 56.608 56.287 -0.022 0.000 1.045 33 K CB 0.306 32.787 32.500 -0.033 0.000 0.902 33 K HN 0.728 nan 8.250 nan 0.000 0.478 34 G N 2.336 111.108 108.800 -0.047 0.000 2.155 34 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 34 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 34 G C 0.449 175.327 174.900 -0.038 0.000 0.983 34 G CA 0.880 45.950 45.100 -0.049 0.000 0.676 34 G HN 0.658 nan 8.290 nan 0.000 0.528 35 T N 0.220 114.756 114.554 -0.030 0.000 2.902 35 T HA 0.555 4.905 4.350 -0.000 0.000 0.301 35 T C 0.599 175.276 174.700 -0.038 0.000 1.012 35 T CA 1.064 63.151 62.100 -0.022 0.000 1.151 35 T CB 0.182 69.039 68.868 -0.017 0.000 0.946 35 T HN 1.125 nan 8.240 nan 0.000 0.542 36 R N 2.855 123.329 120.500 -0.042 0.000 2.780 36 R HA 0.529 4.869 4.340 -0.000 0.000 0.280 36 R C -3.345 172.921 176.300 -0.056 0.000 1.016 36 R CA -1.764 54.312 56.100 -0.040 0.000 0.854 36 R CB -0.623 29.662 30.300 -0.025 0.000 1.293 36 R HN 0.253 nan 8.270 nan 0.000 0.483 37 P HA 0.116 nan 4.420 nan 0.000 0.265 37 P C 0.442 177.746 177.300 0.007 0.000 1.187 37 P CA 1.704 64.790 63.100 -0.025 0.000 0.766 37 P CB 0.525 32.236 31.700 0.018 0.000 0.820 38 G N 0.710 109.550 108.800 0.065 0.000 2.157 38 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.248 38 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.248 38 G C -0.179 174.859 174.900 0.231 0.000 0.979 38 G CA -0.155 45.077 45.100 0.220 0.000 0.650 38 G HN 0.534 nan 8.290 nan 0.000 0.529 39 V N 0.851 120.786 119.914 0.035 0.000 2.409 39 V HA 0.617 4.737 4.120 -0.000 0.000 0.290 39 V C -0.841 175.246 176.094 -0.012 0.000 1.017 39 V CA -0.991 61.374 62.300 0.109 0.000 0.841 39 V CB 1.105 32.962 31.823 0.057 0.000 1.003 39 V HN 0.255 nan 8.190 nan 0.000 0.426 40 Y N 6.594 127.048 120.300 0.256 0.000 2.328 40 Y HA 0.583 5.133 4.550 -0.000 0.000 0.336 40 Y C -2.288 173.691 175.900 0.132 0.000 0.960 40 Y CA -2.675 55.517 58.100 0.154 0.000 1.134 40 Y CB 2.489 40.979 38.460 0.050 0.000 1.166 40 Y HN 0.413 nan 8.280 nan 0.000 0.464 41 P HA 0.369 nan 4.420 nan 0.000 0.287 41 P C -1.068 176.051 177.300 -0.302 0.000 1.270 41 P CA -0.842 62.136 63.100 -0.204 0.000 0.844 41 P CB 2.008 33.561 31.700 -0.245 0.000 1.068 42 R N 2.679 122.967 120.500 -0.354 0.000 2.435 42 R HA 0.504 4.844 4.340 -0.000 0.000 0.308 42 R C -1.269 174.828 176.300 -0.338 0.000 0.975 42 R CA -0.804 55.084 56.100 -0.352 0.000 0.867 42 R CB 0.789 30.944 30.300 -0.242 0.000 1.171 42 R HN 0.512 nan 8.270 nan 0.000 0.470 43 L N 4.321 125.292 121.223 -0.421 0.000 2.272 43 L HA 0.459 4.799 4.340 -0.000 0.000 0.289 43 L C -0.853 176.033 176.870 0.026 0.000 1.032 43 L CA -0.253 54.499 54.840 -0.148 0.000 0.810 43 L CB 1.487 43.483 42.059 -0.106 0.000 1.205 43 L HN 0.780 nan 8.230 nan 0.000 0.422 44 S N 3.813 119.594 115.700 0.135 0.000 2.482 44 S HA 0.740 5.210 4.470 -0.000 0.000 0.303 44 S C -0.399 174.344 174.600 0.238 0.000 1.091 44 S CA -0.821 57.498 58.200 0.199 0.000 1.057 44 S CB 1.981 65.291 63.200 0.182 0.000 1.031 44 S HN 0.328 nan 8.310 nan 0.000 0.485 48 G N 1.710 110.248 108.800 -0.436 0.000 2.509 48 G HA2 0.309 4.269 3.960 -0.000 0.000 0.256 48 G HA3 0.309 4.269 3.960 -0.000 0.000 0.256 48 G C -0.694 174.172 174.900 -0.057 0.000 1.152 48 G CA 0.470 45.484 45.100 -0.143 0.000 0.951 48 G HN 1.591 nan 8.290 nan 0.000 0.559 49 A N -2.280 120.560 122.820 0.034 0.000 2.594 49 A HA 0.790 5.109 4.320 -0.000 0.000 0.296 49 A C -0.931 176.688 177.584 0.058 0.000 1.056 49 A CA 0.453 52.508 52.037 0.031 0.000 0.693 49 A CB 1.612 20.619 19.000 0.012 0.000 1.278 49 A HN 2.006 nan 8.150 nan 0.000 0.408 50 V N 1.411 121.345 119.914 0.033 0.000 2.823 50 V HA 0.646 4.766 4.120 -0.000 0.000 0.312 50 V C -0.156 175.967 176.094 0.048 0.000 1.072 50 V CA -0.709 61.595 62.300 0.008 0.000 0.937 50 V CB 2.110 33.847 31.823 -0.142 0.000 1.013 50 V HN 0.923 nan 8.190 nan 0.000 0.430 51 K N 2.755 123.194 120.400 0.064 0.000 2.323 51 K HA 0.510 4.830 4.320 -0.000 0.000 0.259 51 K C -1.758 174.900 176.600 0.097 0.000 0.947 51 K CA -0.592 55.745 56.287 0.083 0.000 0.819 51 K CB 1.650 34.187 32.500 0.061 0.000 1.109 51 K HN 0.696 nan 8.250 nan 0.000 0.429 52 Y N 4.882 125.153 120.300 -0.048 0.000 2.334 52 Y HA 0.495 5.044 4.550 -0.000 0.000 0.328 52 Y C -1.487 174.330 175.900 -0.139 0.000 1.130 52 Y CA -0.684 57.312 58.100 -0.174 0.000 1.163 52 Y CB 0.945 39.160 38.460 -0.408 0.000 1.207 52 Y HN 0.460 nan 8.280 nan 0.000 0.471 53 L N 6.149 126.919 121.223 -0.755 0.000 2.406 53 L HA 0.597 4.937 4.340 -0.000 0.000 0.272 53 L C -0.037 176.272 176.870 -0.935 0.000 0.980 53 L CA -0.875 53.599 54.840 -0.611 0.000 0.831 53 L CB 1.931 43.812 42.059 -0.297 0.000 1.253 53 L HN 0.910 nan 8.230 nan 0.000 0.406 54 G N 1.625 109.989 108.800 -0.727 0.000 2.400 54 G HA2 0.675 4.634 3.960 -0.000 0.000 0.333 54 G HA3 0.675 4.634 3.960 -0.000 0.000 0.333 54 G C -1.711 172.906 174.900 -0.471 0.000 1.143 54 G CA -0.234 44.630 45.100 -0.393 0.000 0.914 54 G HN 0.331 nan 8.290 nan 0.000 0.480 55 Y N -0.034 120.282 120.300 0.027 0.000 2.499 55 Y HA 0.510 5.060 4.550 -0.000 0.000 0.347 55 Y C 1.208 177.154 175.900 0.075 0.000 0.987 55 Y CA -0.294 57.827 58.100 0.036 0.000 1.044 55 Y CB 2.309 40.773 38.460 0.006 0.000 1.245 55 Y HN 0.636 nan 8.280 nan 0.000 0.461 56 A N 1.144 124.073 122.820 0.182 0.000 1.908 56 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 56 A C 0.265 177.939 177.584 0.150 0.000 1.181 56 A CA 2.525 54.642 52.037 0.133 0.000 0.627 56 A CB -0.766 18.287 19.000 0.087 0.000 0.818 56 A HN 0.897 nan 8.150 nan 0.000 0.445 57 D N -4.697 115.767 120.400 0.108 0.000 2.921 57 D HA 0.267 4.906 4.640 -0.000 0.000 0.329 57 D C 0.484 176.536 176.300 -0.414 0.000 1.293 57 D CA -0.128 53.856 54.000 -0.026 0.000 0.964 57 D CB -0.022 40.746 40.800 -0.054 0.000 1.435 57 D HN -0.041 nan 8.370 nan 0.000 0.548 58 E N -1.555 118.039 120.200 -1.010 0.000 2.106 58 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 58 E C 0.528 176.403 176.600 -1.209 0.000 0.984 58 E CA 0.958 56.309 56.400 -1.749 0.000 0.806 58 E CB 0.046 28.470 29.700 -2.127 0.000 0.750 58 E HN 0.403 nan 8.360 nan 0.000 0.458 59 H N -0.517 118.285 119.070 -0.446 0.000 2.592 59 H HA 0.252 4.808 4.556 -0.000 0.000 0.279 59 H C 0.002 175.225 175.328 -0.176 0.000 1.089 59 H CA -0.124 55.748 56.048 -0.293 0.000 1.150 59 H CB 0.577 30.206 29.762 -0.222 0.000 1.575 59 H HN -0.074 nan 8.280 nan 0.000 0.547 60 S N 0.964 116.625 115.700 -0.065 0.000 2.552 60 S HA 0.111 4.580 4.470 -0.000 0.000 0.289 60 S C 1.575 176.217 174.600 0.069 0.000 1.304 60 S CA 0.220 58.447 58.200 0.045 0.000 1.063 60 S CB 1.344 64.625 63.200 0.135 0.000 0.848 60 S HN 0.526 nan 8.310 nan 0.000 0.499 61 A N 3.194 126.055 122.820 0.068 0.000 1.898 61 A HA -0.013 4.306 4.320 -0.000 0.000 0.216 61 A C 0.833 178.492 177.584 0.126 0.000 1.181 61 A CA 1.009 53.086 52.037 0.066 0.000 0.620 61 A CB -0.053 18.971 19.000 0.040 0.000 0.819 61 A HN 0.714 nan 8.150 nan 0.000 0.442 62 E N -0.545 119.737 120.200 0.137 0.000 2.277 62 E HA 0.446 4.796 4.350 -0.000 0.000 0.266 62 E C -2.858 173.782 176.600 0.067 0.000 0.901 62 E CA -2.442 54.028 56.400 0.117 0.000 0.782 62 E CB 1.275 31.000 29.700 0.042 0.000 1.228 62 E HN 0.177 nan 8.360 nan 0.000 0.424 63 P HA 0.165 nan 4.420 nan 0.000 0.277 63 P C -0.201 176.947 177.300 -0.255 0.000 1.240 63 P CA -0.211 62.541 63.100 -0.581 0.000 0.798 63 P CB 0.897 32.108 31.700 -0.815 0.000 0.979 64 D N 0.040 120.312 120.400 -0.213 0.000 2.462 64 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 64 D C 0.071 176.333 176.300 -0.063 0.000 1.173 64 D CA -0.032 53.916 54.000 -0.087 0.000 0.831 64 D CB 0.273 41.056 40.800 -0.029 0.000 1.001 64 D HN 0.454 nan 8.370 nan 0.000 0.499 65 Q N 0.201 119.941 119.800 -0.099 0.000 2.313 65 Q HA 0.477 4.817 4.340 -0.000 0.000 0.260 65 Q C -2.343 173.656 176.000 -0.002 0.000 0.972 65 Q CA -0.630 55.170 55.803 -0.006 0.000 0.886 65 Q CB 2.229 31.021 28.738 0.090 0.000 1.373 65 Q HN -0.050 nan 8.270 nan 0.000 0.416 66 V N 5.363 125.298 119.914 0.034 0.000 2.623 66 V HA 0.589 4.709 4.120 -0.000 0.000 0.304 66 V C -0.713 175.430 176.094 0.082 0.000 1.054 66 V CA -0.492 61.837 62.300 0.048 0.000 0.882 66 V CB 1.884 33.703 31.823 -0.006 0.000 1.002 66 V HN 0.739 nan 8.190 nan 0.000 0.424 67 I N 5.513 126.165 120.570 0.137 0.000 2.468 67 I HA 0.399 4.568 4.170 -0.000 0.000 0.285 67 I C -1.021 175.153 176.117 0.095 0.000 1.039 67 I CA -0.690 60.668 61.300 0.097 0.000 1.074 67 I CB 1.997 40.055 38.000 0.097 0.000 1.228 67 I HN 0.405 nan 8.210 nan 0.000 0.436 68 L N 8.424 129.676 121.223 0.048 0.000 2.265 68 L HA 0.539 4.879 4.340 -0.000 0.000 0.288 68 L C -0.589 176.295 176.870 0.025 0.000 1.058 68 L CA 0.083 54.947 54.840 0.039 0.000 0.809 68 L CB 0.679 42.750 42.059 0.019 0.000 1.179 68 L HN 0.395 nan 8.230 nan 0.000 0.429 69 I N 5.332 125.925 120.570 0.038 0.000 2.328 69 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 69 I C 0.111 176.232 176.117 0.006 0.000 1.012 69 I CA -0.597 60.714 61.300 0.018 0.000 1.195 69 I CB 0.833 38.863 38.000 0.050 0.000 1.350 69 I HN 0.511 nan 8.210 nan 0.000 0.464 70 E N 3.966 124.155 120.200 -0.018 0.000 2.345 70 E HA 0.457 4.807 4.350 -0.000 0.000 0.259 70 E C 0.042 176.623 176.600 -0.032 0.000 1.117 70 E CA -0.553 55.829 56.400 -0.030 0.000 0.913 70 E CB 1.301 30.976 29.700 -0.042 0.000 1.057 70 E HN 0.633 nan 8.360 nan 0.000 0.432 71 A N 0.015 122.800 122.820 -0.059 0.000 2.540 71 A HA 0.379 4.698 4.320 -0.000 0.000 0.239 71 A C 1.151 178.713 177.584 -0.037 0.000 1.061 71 A CA 0.907 52.905 52.037 -0.065 0.000 0.758 71 A CB -0.490 18.431 19.000 -0.133 0.000 0.991 71 A HN 0.770 nan 8.150 nan 0.000 0.502 72 G N 1.130 109.925 108.800 -0.008 0.000 2.157 72 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.248 72 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.248 72 G C 0.019 174.930 174.900 0.019 0.000 0.979 72 G CA 0.635 45.742 45.100 0.012 0.000 0.650 72 G HN 1.025 nan 8.290 nan 0.000 0.529 73 Q N -1.173 118.637 119.800 0.016 0.000 2.528 73 Q HA 0.820 5.159 4.340 -0.000 0.000 0.289 73 Q C -0.493 175.544 176.000 0.061 0.000 1.091 73 Q CA -0.985 54.795 55.803 -0.038 0.000 0.797 73 Q CB 2.136 30.811 28.738 -0.106 0.000 1.466 73 Q HN 0.758 nan 8.270 nan 0.000 0.436 74 F N -1.655 118.261 119.950 -0.057 0.000 2.662 74 F HA 0.934 5.461 4.527 -0.000 0.000 0.312 74 F C -1.826 173.895 175.800 -0.132 0.000 1.113 74 F CA -1.217 56.728 58.000 -0.091 0.000 0.951 74 F CB 1.282 40.221 39.000 -0.102 0.000 1.344 74 F HN 0.574 nan 8.300 nan 0.000 0.462 75 A N 1.578 124.431 122.820 0.055 0.000 2.455 75 A HA 0.727 5.047 4.320 -0.000 0.000 0.300 75 A C -1.920 175.477 177.584 -0.312 0.000 1.040 75 A CA -0.846 51.128 52.037 -0.106 0.000 0.697 75 A CB 1.519 20.495 19.000 -0.040 0.000 1.265 75 A HN 0.861 nan 8.150 nan 0.000 0.407 76 V N 2.718 122.511 119.914 -0.202 0.000 2.439 76 V HA 0.511 4.631 4.120 -0.000 0.000 0.282 76 V C -0.790 175.187 176.094 -0.196 0.000 1.039 76 V CA -0.145 61.990 62.300 -0.275 0.000 0.913 76 V CB 0.778 32.529 31.823 -0.120 0.000 0.983 76 V HN 0.651 nan 8.190 nan 0.000 0.460 77 F N 5.677 125.532 119.950 -0.157 0.000 2.425 77 F HA 0.571 5.097 4.527 -0.001 0.000 0.331 77 F C -1.852 173.876 175.800 -0.121 0.000 1.085 77 F CA -3.411 54.404 58.000 -0.308 0.000 1.028 77 F CB 0.630 39.376 39.000 -0.423 0.000 1.177 77 F HN 0.286 nan 8.300 nan 0.000 0.487 78 P HA 0.219 nan 4.420 nan 0.000 0.275 78 P C -2.747 174.542 177.300 -0.017 0.000 1.228 78 P CA -1.229 61.902 63.100 0.052 0.000 0.786 78 P CB 0.500 32.237 31.700 0.062 0.000 0.927 79 P HA 0.152 nan 4.420 nan 0.000 0.274 79 P C -0.364 176.903 177.300 -0.055 0.000 1.246 79 P CA -0.097 62.924 63.100 -0.132 0.000 0.795 79 P CB 0.095 31.631 31.700 -0.274 0.000 1.006 80 E N -1.731 118.441 120.200 -0.048 0.000 2.328 80 E HA -0.263 4.087 4.350 -0.000 0.000 0.233 80 E C -0.069 176.521 176.600 -0.016 0.000 1.219 80 E CA 0.806 57.178 56.400 -0.047 0.000 0.717 80 E CB -1.185 28.501 29.700 -0.024 0.000 1.210 80 E HN 0.338 nan 8.360 nan 0.000 0.381 81 K N 0.605 121.009 120.400 0.006 0.000 2.443 81 K HA 0.307 4.626 4.320 -0.000 0.000 0.252 81 K C -1.003 175.698 176.600 0.169 0.000 0.933 81 K CA -0.823 55.530 56.287 0.109 0.000 0.792 81 K CB 0.937 33.525 32.500 0.147 0.000 1.185 81 K HN 0.018 nan 8.250 nan 0.000 0.425 82 W N 5.291 126.664 121.300 0.121 0.000 2.251 82 W HA 0.091 4.751 4.660 -0.001 0.000 0.327 82 W C 0.844 177.439 176.519 0.125 0.000 1.361 82 W CA 0.723 58.086 57.345 0.030 0.000 1.234 82 W CB 0.381 29.811 29.460 -0.050 0.000 1.212 82 W HN 0.555 nan 8.180 nan 0.000 0.557 83 H N 0.579 119.648 119.070 -0.003 0.000 2.902 83 H HA 0.544 5.100 4.556 -0.000 0.000 0.297 83 H C -1.411 173.829 175.328 -0.147 0.000 1.406 83 H CA -1.289 54.676 56.048 -0.137 0.000 1.134 83 H CB 1.104 30.583 29.762 -0.471 0.000 1.833 83 H HN 0.468 nan 8.280 nan 0.000 0.527 84 N N -0.304 118.319 118.700 -0.128 0.000 2.710 84 N HA 0.458 5.198 4.740 -0.000 0.000 0.257 84 N C -1.200 174.319 175.510 0.013 0.000 1.327 84 N CA -0.692 52.379 53.050 0.034 0.000 0.861 84 N CB 2.245 40.800 38.487 0.113 0.000 1.532 84 N HN 0.828 nan 8.380 nan 0.000 0.499 85 I N -3.271 117.347 120.570 0.080 0.000 2.910 85 I HA 0.749 4.919 4.170 -0.000 0.000 0.310 85 I C -0.905 175.325 176.117 0.188 0.000 1.043 85 I CA -0.783 60.559 61.300 0.069 0.000 1.053 85 I CB 2.317 40.337 38.000 0.034 0.000 1.242 85 I HN 0.734 nan 8.210 nan 0.000 0.452 86 E N 2.679 122.994 120.200 0.191 0.000 2.274 86 E HA 0.649 4.999 4.350 -0.000 0.000 0.269 86 E C -1.124 175.614 176.600 0.230 0.000 0.891 86 E CA -0.750 55.816 56.400 0.277 0.000 0.784 86 E CB 2.080 31.880 29.700 0.167 0.000 1.225 86 E HN 0.936 nan 8.360 nan 0.000 0.412 90 D N 0.811 121.284 120.400 0.121 0.000 2.144 90 D HA -0.045 4.595 4.640 -0.000 0.000 0.200 90 D C 1.171 177.565 176.300 0.156 0.000 0.978 90 D CA 2.080 56.149 54.000 0.116 0.000 0.833 90 D CB -0.154 40.691 40.800 0.075 0.000 0.961 90 D HN 0.881 nan 8.370 nan 0.000 0.470 91 D N -0.146 120.362 120.400 0.179 0.000 2.324 91 D HA -0.023 4.617 4.640 -0.000 0.000 0.235 91 D C 0.046 176.574 176.300 0.380 0.000 1.095 91 D CA 0.084 54.209 54.000 0.208 0.000 0.871 91 D CB -0.160 40.741 40.800 0.169 0.000 0.906 91 D HN -0.198 nan 8.370 nan 0.000 0.522 92 T N 0.497 115.279 114.554 0.379 0.000 2.869 92 T HA 0.380 4.730 4.350 -0.000 0.000 0.295 92 T C -0.657 174.375 174.700 0.554 0.000 0.987 92 T CA -0.377 61.988 62.100 0.442 0.000 1.109 92 T CB 0.354 69.433 68.868 0.351 0.000 0.932 92 T HN 0.273 nan 8.240 nan 0.000 0.518 93 Y N 1.661 122.172 120.300 0.350 0.000 2.534 93 Y HA 0.779 5.329 4.550 -0.000 0.000 0.345 93 Y C -1.138 175.007 175.900 0.409 0.000 1.031 93 Y CA -2.368 55.909 58.100 0.294 0.000 1.022 93 Y CB 0.940 39.447 38.460 0.078 0.000 1.292 93 Y HN 0.638 nan 8.280 nan 0.000 0.459 94 F N -0.313 119.892 119.950 0.425 0.000 3.090 94 F HA 0.760 5.287 4.527 -0.000 0.000 0.324 94 F C -1.690 174.352 175.800 0.404 0.000 1.189 94 F CA -1.109 57.098 58.000 0.345 0.000 0.907 94 F CB 1.492 40.644 39.000 0.254 0.000 1.445 94 F HN 0.799 nan 8.300 nan 0.000 0.500 95 N N -0.027 118.862 118.700 0.316 0.000 2.823 95 N HA 0.549 5.288 4.740 -0.000 0.000 0.251 95 N C -2.161 173.374 175.510 0.041 0.000 1.392 95 N CA -0.564 52.434 53.050 -0.085 0.000 0.864 95 N CB 2.370 40.651 38.487 -0.343 0.000 1.481 95 N HN 0.803 nan 8.380 nan 0.000 0.508 96 I N -0.001 120.473 120.570 -0.160 0.000 2.608 96 I HA 0.372 4.542 4.170 -0.000 0.000 0.295 96 I C -1.032 174.904 176.117 -0.302 0.000 1.049 96 I CA -0.749 60.424 61.300 -0.212 0.000 1.063 96 I CB 2.130 39.975 38.000 -0.259 0.000 1.248 96 I HN 0.340 nan 8.210 nan 0.000 0.424 97 D N 5.165 125.367 120.400 -0.329 0.000 2.629 97 D HA 0.421 5.061 4.640 -0.000 0.000 0.250 97 D C -1.168 174.895 176.300 -0.394 0.000 1.126 97 D CA -0.209 53.636 54.000 -0.259 0.000 0.852 97 D CB 2.400 43.214 40.800 0.022 0.000 1.335 97 D HN 0.098 nan 8.370 nan 0.000 0.518 98 F N 1.473 121.197 119.950 -0.376 0.000 2.421 98 F HA 0.463 4.990 4.527 -0.000 0.000 0.337 98 F C 0.054 175.586 175.800 -0.447 0.000 1.105 98 F CA -0.663 57.212 58.000 -0.208 0.000 1.049 98 F CB 0.947 39.856 39.000 -0.151 0.000 1.139 98 F HN 0.139 nan 8.300 nan 0.000 0.479 99 F N 1.850 121.880 119.950 0.133 0.000 2.520 99 F HA 0.731 5.258 4.527 -0.000 0.000 0.322 99 F C -0.529 175.457 175.800 0.310 0.000 1.103 99 F CA -1.176 56.925 58.000 0.168 0.000 0.926 99 F CB 1.868 40.964 39.000 0.161 0.000 1.154 99 F HN 0.041 nan 8.300 nan 0.000 0.453 100 V N 1.971 122.086 119.914 0.335 0.000 2.789 100 V HA 0.760 4.880 4.120 -0.000 0.000 0.311 100 V C -0.123 175.825 176.094 -0.243 0.000 1.073 100 V CA -1.380 61.010 62.300 0.149 0.000 0.921 100 V CB 1.729 33.569 31.823 0.029 0.000 1.009 100 V HN 0.944 nan 8.190 nan 0.000 0.426 101 A N 4.711 127.111 122.820 -0.701 0.000 2.483 101 A HA 0.467 4.787 4.320 -0.000 0.000 0.238 101 A C -1.603 175.733 177.584 -0.412 0.000 1.070 101 A CA -0.697 50.685 52.037 -1.090 0.000 0.770 101 A CB -0.029 18.488 19.000 -0.805 0.000 1.008 101 A HN 0.731 nan 8.150 nan 0.000 0.497 102 P HA -0.115 nan 4.420 nan 0.000 0.217 102 P C 0.618 177.856 177.300 -0.104 0.000 1.150 102 P CA 1.391 64.409 63.100 -0.136 0.000 0.832 102 P CB 0.131 31.782 31.700 -0.082 0.000 0.787 103 E N -0.999 119.137 120.200 -0.107 0.000 2.409 103 E HA -0.066 4.283 4.350 -0.000 0.000 0.198 103 E C 1.690 178.254 176.600 -0.060 0.000 1.024 103 E CA 0.606 56.968 56.400 -0.064 0.000 0.861 103 E CB -1.001 28.673 29.700 -0.043 0.000 0.788 103 E HN 0.133 nan 8.360 nan 0.000 0.521 104 V N 0.261 120.124 119.914 -0.085 0.000 2.949 104 V HA 0.070 4.190 4.120 -0.000 0.000 0.245 104 V C 1.170 177.230 176.094 -0.057 0.000 1.086 104 V CA 0.284 62.546 62.300 -0.063 0.000 1.097 104 V CB -0.087 31.697 31.823 -0.065 0.000 0.762 104 V HN 0.167 nan 8.190 nan 0.000 0.470 108 G N 2.231 111.023 108.800 -0.013 0.000 2.442 108 G HA2 0.521 4.480 3.960 -0.000 0.000 0.249 108 G HA3 0.521 4.480 3.960 -0.000 0.000 0.249 108 G C 0.148 175.044 174.900 -0.007 0.000 1.263 108 G CA 0.178 45.272 45.100 -0.010 0.000 0.846 108 G HN 0.505 nan 8.290 nan 0.000 0.555 109 A N 2.004 124.820 122.820 -0.006 0.000 2.386 109 A HA 0.584 4.903 4.320 -0.000 0.000 0.248 109 A C 0.406 177.989 177.584 -0.002 0.000 1.082 109 A CA -0.090 51.944 52.037 -0.004 0.000 0.789 109 A CB 0.563 19.560 19.000 -0.004 0.000 1.025 109 A HN 0.723 nan 8.150 nan 0.000 0.490 110 Q N -0.189 119.610 119.800 -0.001 0.000 2.496 110 Q HA 0.632 4.972 4.340 -0.000 0.000 0.286 110 Q C -0.922 175.079 176.000 0.001 0.000 1.103 110 Q CA -0.702 55.101 55.803 0.000 0.000 0.813 110 Q CB 2.138 30.876 28.738 0.001 0.000 1.444 110 Q HN 0.857 nan 8.270 nan 0.000 0.443 111 Q N 0.000 119.801 119.800 0.001 0.000 2.315 111 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 111 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 111 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481