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 2vs0_1_B DATA FIRST_RESID 4 DATA SEQUENCE IKXSPEEIRA KSQSYGQGSD QIRQILSDLT RAQGEIAANW EGQAFSRFEE DATA SEQUENCE QFQQLSPKVE KFAQLLEEIK QQLNSTADAV QEQD 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.116 176.117 -0.001 0.000 1.063 4 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 4 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 8 P HA -0.081 nan 4.420 nan 0.000 0.216 8 P C 0.879 178.182 177.300 0.005 0.000 1.150 8 P CA 1.412 64.513 63.100 0.002 0.000 0.843 8 P CB 0.121 31.821 31.700 0.001 0.000 0.787 9 E N -0.504 119.700 120.200 0.006 0.000 2.077 9 E HA -0.190 4.161 4.350 0.001 0.000 0.193 9 E C 2.067 178.675 176.600 0.012 0.000 0.989 9 E CA 1.073 57.478 56.400 0.008 0.000 0.800 9 E CB -0.627 29.078 29.700 0.007 0.000 0.746 9 E HN 0.422 nan 8.360 nan 0.000 0.452 10 E N 0.314 120.522 120.200 0.013 0.000 2.107 10 E HA -0.147 4.204 4.350 0.001 0.000 0.191 10 E C 1.937 178.552 176.600 0.025 0.000 0.982 10 E CA 0.714 57.125 56.400 0.019 0.000 0.809 10 E CB -0.036 29.675 29.700 0.018 0.000 0.756 10 E HN 0.231 nan 8.360 nan 0.000 0.459 11 I N 0.733 121.314 120.570 0.019 0.000 2.163 11 I HA -0.305 3.865 4.170 0.001 0.000 0.243 11 I C 2.603 178.734 176.117 0.024 0.000 1.085 11 I CA 1.297 62.609 61.300 0.019 0.000 1.347 11 I CB -0.241 37.761 38.000 0.004 0.000 1.044 11 I HN 0.070 nan 8.210 nan 0.000 0.408 12 R N 0.603 121.114 120.500 0.018 0.000 2.115 12 R HA -0.062 4.278 4.340 0.001 0.000 0.230 12 R C 2.448 178.767 176.300 0.032 0.000 1.111 12 R CA 1.196 57.308 56.100 0.020 0.000 0.976 12 R CB -0.404 29.904 30.300 0.012 0.000 0.870 12 R HN 0.369 nan 8.270 nan 0.000 0.445 13 A N 1.805 124.644 122.820 0.032 0.000 1.877 13 A HA -0.188 4.133 4.320 0.001 0.000 0.216 13 A C 1.896 179.512 177.584 0.054 0.000 1.186 13 A CA 1.346 53.404 52.037 0.034 0.000 0.620 13 A CB -0.232 18.784 19.000 0.026 0.000 0.822 13 A HN 0.182 nan 8.150 nan 0.000 0.443 14 K N 0.271 120.717 120.400 0.076 0.000 2.057 14 K HA -0.134 4.187 4.320 0.001 0.000 0.207 14 K C 2.483 179.224 176.600 0.235 0.000 1.049 14 K CA 1.589 57.961 56.287 0.142 0.000 0.931 14 K CB -0.291 32.310 32.500 0.169 0.000 0.714 14 K HN 0.667 nan 8.250 nan 0.000 0.440 15 S N 1.138 116.931 115.700 0.154 0.000 2.370 15 S HA -0.286 4.185 4.470 0.001 0.000 0.226 15 S C 2.162 176.847 174.600 0.140 0.000 1.033 15 S CA 1.421 59.702 58.200 0.136 0.000 1.011 15 S CB -0.332 62.887 63.200 0.033 0.000 0.852 15 S HN 0.316 nan 8.310 nan 0.000 0.457 16 Q N 0.798 120.650 119.800 0.086 0.000 2.135 16 Q HA -0.105 4.236 4.340 0.001 0.000 0.204 16 Q C 2.211 178.243 176.000 0.053 0.000 0.981 16 Q CA 1.810 57.647 55.803 0.057 0.000 0.856 16 Q CB -0.315 28.444 28.738 0.034 0.000 0.902 16 Q HN 0.702 nan 8.270 nan 0.000 0.425 17 S N -0.556 115.173 115.700 0.048 0.000 2.382 17 S HA -0.149 4.322 4.470 0.001 0.000 0.228 17 S C 1.487 176.049 174.600 -0.062 0.000 1.027 17 S CA 1.102 59.285 58.200 -0.028 0.000 0.991 17 S CB -0.333 62.814 63.200 -0.088 0.000 0.823 17 S HN 0.452 nan 8.310 nan 0.000 0.469 18 Y N 1.722 122.007 120.300 -0.025 0.000 2.200 18 Y HA -0.032 4.519 4.550 0.001 0.000 0.290 18 Y C 2.767 178.637 175.900 -0.051 0.000 1.137 18 Y CA 0.973 59.044 58.100 -0.049 0.000 1.163 18 Y CB -1.022 37.400 38.460 -0.063 0.000 0.988 18 Y HN 0.329 nan 8.280 nan 0.000 0.518 19 G N -0.654 108.220 108.800 0.124 0.000 2.421 19 G HA2 -0.259 3.701 3.960 0.001 0.000 0.216 19 G HA3 -0.259 3.701 3.960 0.001 0.000 0.216 19 G C 1.446 176.364 174.900 0.029 0.000 1.171 19 G CA 0.923 46.056 45.100 0.056 0.000 0.775 19 G HN 0.380 nan 8.290 nan 0.000 0.543 20 Q N -0.034 119.779 119.800 0.022 0.000 2.084 20 Q HA -0.027 4.313 4.340 0.001 0.000 0.202 20 Q C 2.870 178.873 176.000 0.005 0.000 0.978 20 Q CA 1.079 56.888 55.803 0.010 0.000 0.844 20 Q CB -0.409 28.331 28.738 0.003 0.000 0.898 20 Q HN 0.457 nan 8.270 nan 0.000 0.426 21 G N 0.215 109.009 108.800 -0.009 0.000 2.440 21 G HA2 -0.319 3.641 3.960 0.001 0.000 0.218 21 G HA3 -0.319 3.641 3.960 0.001 0.000 0.218 21 G C 1.471 176.381 174.900 0.017 0.000 1.154 21 G CA 1.041 46.138 45.100 -0.005 0.000 0.767 21 G HN 0.353 nan 8.290 nan 0.000 0.552 22 S N 0.542 116.245 115.700 0.005 0.000 2.356 22 S HA -0.147 4.324 4.470 0.001 0.000 0.223 22 S C 2.103 176.717 174.600 0.023 0.000 1.032 22 S CA 1.925 60.129 58.200 0.006 0.000 1.005 22 S CB -0.442 62.754 63.200 -0.007 0.000 0.867 22 S HN 0.371 nan 8.310 nan 0.000 0.449 23 D N 1.006 121.418 120.400 0.020 0.000 2.123 23 D HA -0.114 4.527 4.640 0.001 0.000 0.196 23 D C 2.245 178.562 176.300 0.029 0.000 0.992 23 D CA 1.261 55.274 54.000 0.023 0.000 0.833 23 D CB -0.540 40.271 40.800 0.019 0.000 0.954 23 D HN 0.594 nan 8.370 nan 0.000 0.455 24 Q N -0.075 119.742 119.800 0.029 0.000 2.079 24 Q HA -0.016 4.325 4.340 0.001 0.000 0.200 24 Q C 2.486 178.512 176.000 0.044 0.000 0.974 24 Q CA 0.638 56.461 55.803 0.033 0.000 0.840 24 Q CB 0.022 28.776 28.738 0.027 0.000 0.898 24 Q HN 0.322 nan 8.270 nan 0.000 0.430 25 I N 0.439 121.042 120.570 0.056 0.000 2.226 25 I HA -0.299 3.871 4.170 0.001 0.000 0.245 25 I C 2.320 178.475 176.117 0.064 0.000 1.100 25 I CA 1.232 62.575 61.300 0.072 0.000 1.374 25 I CB -0.214 37.855 38.000 0.114 0.000 1.057 25 I HN 0.157 nan 8.210 nan 0.000 0.413 26 R N 0.053 120.587 120.500 0.056 0.000 2.092 26 R HA -0.210 4.131 4.340 0.001 0.000 0.231 26 R C 2.290 178.622 176.300 0.053 0.000 1.119 26 R CA 1.210 57.341 56.100 0.052 0.000 0.970 26 R CB -0.309 30.015 30.300 0.041 0.000 0.864 26 R HN 0.284 nan 8.270 nan 0.000 0.440 27 Q N 1.186 121.014 119.800 0.048 0.000 2.079 27 Q HA -0.075 4.265 4.340 0.001 0.000 0.200 27 Q C 1.845 177.879 176.000 0.057 0.000 0.974 27 Q CA 1.521 57.352 55.803 0.046 0.000 0.840 27 Q CB -0.131 28.629 28.738 0.037 0.000 0.898 27 Q HN 0.317 nan 8.270 nan 0.000 0.430 28 I N -0.294 120.313 120.570 0.061 0.000 2.179 28 I HA -0.255 3.916 4.170 0.001 0.000 0.242 28 I C 2.002 178.182 176.117 0.105 0.000 1.088 28 I CA 0.687 62.032 61.300 0.074 0.000 1.357 28 I CB -0.325 37.714 38.000 0.065 0.000 1.051 28 I HN 0.256 nan 8.210 nan 0.000 0.409 29 L N 0.187 121.469 121.223 0.098 0.000 2.017 29 L HA -0.226 4.115 4.340 0.001 0.000 0.208 29 L C 2.705 179.669 176.870 0.158 0.000 1.073 29 L CA 1.987 56.905 54.840 0.130 0.000 0.745 29 L CB -0.744 41.363 42.059 0.081 0.000 0.894 29 L HN 0.209 nan 8.230 nan 0.000 0.432 30 S N -0.938 114.826 115.700 0.107 0.000 2.353 30 S HA -0.218 4.252 4.470 0.001 0.000 0.222 30 S C 1.759 176.411 174.600 0.086 0.000 1.035 30 S CA 1.682 59.936 58.200 0.090 0.000 1.025 30 S CB -0.415 62.823 63.200 0.063 0.000 0.902 30 S HN 0.571 nan 8.310 nan 0.000 0.440 31 D N 1.083 121.531 120.400 0.079 0.000 2.097 31 D HA -0.036 4.605 4.640 0.001 0.000 0.195 31 D C 1.932 178.274 176.300 0.071 0.000 0.989 31 D CA 1.083 55.121 54.000 0.063 0.000 0.827 31 D CB -0.393 40.441 40.800 0.056 0.000 0.966 31 D HN 0.397 nan 8.370 nan 0.000 0.456 32 L N 0.268 121.566 121.223 0.125 0.000 2.217 32 L HA -0.070 4.271 4.340 0.001 0.000 0.211 32 L C 2.330 179.222 176.870 0.036 0.000 1.107 32 L CA 0.840 55.764 54.840 0.139 0.000 0.783 32 L CB -0.427 41.814 42.059 0.303 0.000 0.919 32 L HN 0.009 nan 8.230 nan 0.000 0.442 33 T N -0.466 114.167 114.554 0.132 0.000 2.746 33 T HA -0.151 4.199 4.350 0.001 0.000 0.267 33 T C 2.048 176.728 174.700 -0.033 0.000 1.039 33 T CA 1.168 63.290 62.100 0.037 0.000 1.142 33 T CB -0.103 68.871 68.868 0.177 0.000 0.866 33 T HN 0.298 nan 8.240 nan 0.000 0.444 34 R N 0.953 121.456 120.500 0.005 0.000 2.075 34 R HA 0.066 4.407 4.340 0.001 0.000 0.232 34 R C 2.849 179.130 176.300 -0.032 0.000 1.126 34 R CA 1.217 57.314 56.100 -0.006 0.000 0.963 34 R CB -0.469 29.836 30.300 0.008 0.000 0.858 34 R HN 0.346 nan 8.270 nan 0.000 0.435 35 A N 1.140 123.937 122.820 -0.039 0.000 1.908 35 A HA -0.202 4.119 4.320 0.001 0.000 0.218 35 A C 2.079 179.613 177.584 -0.084 0.000 1.181 35 A CA 1.182 53.186 52.037 -0.056 0.000 0.627 35 A CB -0.340 18.638 19.000 -0.037 0.000 0.818 35 A HN 0.215 nan 8.150 nan 0.000 0.445 36 Q N -0.649 119.069 119.800 -0.137 0.000 2.096 36 Q HA -0.163 4.178 4.340 0.001 0.000 0.204 36 Q C 2.238 178.228 176.000 -0.017 0.000 0.982 36 Q CA 1.738 57.476 55.803 -0.108 0.000 0.850 36 Q CB -0.850 27.645 28.738 -0.405 0.000 0.901 36 Q HN 0.676 nan 8.270 nan 0.000 0.422 37 G N 0.663 109.438 108.800 -0.041 0.000 2.402 37 G HA2 -0.278 3.683 3.960 0.001 0.000 0.216 37 G HA3 -0.278 3.683 3.960 0.001 0.000 0.216 37 G C 1.350 176.244 174.900 -0.010 0.000 1.162 37 G CA 0.825 45.922 45.100 -0.005 0.000 0.777 37 G HN 0.425 nan 8.290 nan 0.000 0.539 38 E N -0.015 120.163 120.200 -0.036 0.000 2.072 38 E HA -0.057 4.294 4.350 0.001 0.000 0.191 38 E C 2.498 179.053 176.600 -0.076 0.000 0.985 38 E CA 0.543 56.914 56.400 -0.048 0.000 0.801 38 E CB -0.151 29.516 29.700 -0.054 0.000 0.750 38 E HN 0.502 nan 8.360 nan 0.000 0.452 39 I N 0.968 121.458 120.570 -0.134 0.000 2.179 39 I HA -0.255 3.916 4.170 0.001 0.000 0.242 39 I C 2.593 178.604 176.117 -0.176 0.000 1.088 39 I CA 1.045 62.195 61.300 -0.249 0.000 1.357 39 I CB -0.334 37.365 38.000 -0.501 0.000 1.051 39 I HN 0.172 nan 8.210 nan 0.000 0.409 40 A N 0.749 123.527 122.820 -0.070 0.000 1.902 40 A HA -0.166 4.155 4.320 0.001 0.000 0.217 40 A C 2.527 180.179 177.584 0.114 0.000 1.181 40 A CA 1.859 53.980 52.037 0.140 0.000 0.623 40 A CB -0.843 18.293 19.000 0.227 0.000 0.818 40 A HN 0.436 nan 8.150 nan 0.000 0.443 41 A N -0.340 122.513 122.820 0.056 0.000 1.972 41 A HA -0.127 4.194 4.320 0.001 0.000 0.219 41 A C 1.672 179.283 177.584 0.045 0.000 1.169 41 A CA 1.550 53.614 52.037 0.045 0.000 0.635 41 A CB -0.362 18.649 19.000 0.019 0.000 0.810 41 A HN 0.532 nan 8.150 nan 0.000 0.446 42 N N -2.116 116.601 118.700 0.028 0.000 2.230 42 N HA 0.039 4.779 4.740 0.001 0.000 0.202 42 N C -0.853 174.679 175.510 0.038 0.000 1.119 42 N CA 0.005 53.056 53.050 0.001 0.000 0.851 42 N CB 0.386 38.834 38.487 -0.066 0.000 0.990 42 N HN 0.598 nan 8.380 nan 0.000 0.497 43 W N 2.810 124.069 121.300 -0.068 0.000 2.338 43 W HA 0.327 4.987 4.660 0.001 0.000 0.315 43 W C -0.364 176.163 176.519 0.013 0.000 1.005 43 W CA -1.046 56.276 57.345 -0.039 0.000 1.380 43 W CB -0.045 29.376 29.460 -0.066 0.000 1.235 43 W HN -0.088 nan 8.180 nan 0.000 0.409 44 E N 2.227 122.635 120.200 0.347 0.000 2.390 44 E HA 0.454 4.805 4.350 0.001 0.000 0.261 44 E C 0.890 177.616 176.600 0.210 0.000 1.076 44 E CA 1.119 57.647 56.400 0.213 0.000 0.905 44 E CB 0.690 30.473 29.700 0.139 0.000 0.984 44 E HN 0.599 nan 8.360 nan 0.000 0.427 45 G N 1.174 110.040 108.800 0.111 0.000 2.584 45 G HA2 -0.355 3.605 3.960 0.001 0.000 0.229 45 G HA3 -0.355 3.605 3.960 0.001 0.000 0.229 45 G C 0.267 175.169 174.900 0.004 0.000 1.320 45 G CA 0.199 45.336 45.100 0.062 0.000 0.891 45 G HN 0.594 nan 8.290 nan 0.000 0.573 46 Q N -0.254 119.527 119.800 -0.031 0.000 2.356 46 Q HA 0.467 4.808 4.340 0.001 0.000 0.205 46 Q C 2.752 178.655 176.000 -0.161 0.000 0.901 46 Q CA 1.245 57.002 55.803 -0.078 0.000 0.938 46 Q CB -0.149 28.555 28.738 -0.056 0.000 1.081 46 Q HN 1.059 nan 8.270 nan 0.000 0.517 47 A N 0.187 122.862 122.820 -0.242 0.000 1.948 47 A HA -0.198 4.123 4.320 0.001 0.000 0.220 47 A C 1.541 178.865 177.584 -0.435 0.000 1.177 47 A CA 1.117 52.945 52.037 -0.349 0.000 0.636 47 A CB -0.540 18.226 19.000 -0.390 0.000 0.815 47 A HN 0.579 nan 8.150 nan 0.000 0.449 48 F N 0.487 119.979 119.950 -0.764 0.000 2.749 48 F HA 0.030 4.558 4.527 0.001 0.000 0.300 48 F C 2.415 178.140 175.800 -0.125 0.000 1.103 48 F CA 0.842 58.583 58.000 -0.432 0.000 1.342 48 F CB 0.178 38.854 39.000 -0.540 0.000 1.098 48 F HN 0.335 nan 8.300 nan 0.000 0.586 49 S N 1.442 117.026 115.700 -0.193 0.000 2.370 49 S HA -0.286 4.184 4.470 0.001 0.000 0.226 49 S C 2.263 176.706 174.600 -0.261 0.000 1.033 49 S CA 1.249 59.345 58.200 -0.174 0.000 1.011 49 S CB -0.738 62.389 63.200 -0.121 0.000 0.852 49 S HN 0.650 nan 8.310 nan 0.000 0.457 50 R N 0.381 120.660 120.500 -0.367 0.000 2.115 50 R HA -0.009 4.331 4.340 0.001 0.000 0.230 50 R C 1.786 177.785 176.300 -0.502 0.000 1.111 50 R CA 1.493 57.328 56.100 -0.442 0.000 0.976 50 R CB -0.897 29.074 30.300 -0.548 0.000 0.870 50 R HN 0.518 nan 8.270 nan 0.000 0.445 51 F N 1.917 121.589 119.950 -0.464 0.000 2.206 51 F HA 0.039 4.566 4.527 0.001 0.000 0.298 51 F C 2.432 177.971 175.800 -0.435 0.000 1.090 51 F CA 1.094 58.789 58.000 -0.509 0.000 1.323 51 F CB -0.104 38.370 39.000 -0.877 0.000 1.028 51 F HN 0.024 nan 8.300 nan 0.000 0.492 52 E N 0.339 120.313 120.200 -0.377 0.000 2.058 52 E HA -0.275 4.076 4.350 0.001 0.000 0.194 52 E C 2.054 178.643 176.600 -0.018 0.000 0.997 52 E CA 1.484 57.800 56.400 -0.140 0.000 0.801 52 E CB -0.298 29.354 29.700 -0.080 0.000 0.746 52 E HN 0.506 nan 8.360 nan 0.000 0.450 53 E N 1.013 121.169 120.200 -0.074 0.000 2.051 53 E HA -0.252 4.098 4.350 0.001 0.000 0.192 53 E C 2.122 178.715 176.600 -0.012 0.000 0.991 53 E CA 1.262 57.637 56.400 -0.043 0.000 0.799 53 E CB 0.099 29.748 29.700 -0.086 0.000 0.748 53 E HN 0.256 nan 8.360 nan 0.000 0.449 54 Q N -0.614 119.169 119.800 -0.028 0.000 2.119 54 Q HA -0.147 4.193 4.340 0.001 0.000 0.201 54 Q C 1.988 178.021 176.000 0.055 0.000 0.972 54 Q CA 1.291 57.090 55.803 -0.007 0.000 0.847 54 Q CB -0.182 28.539 28.738 -0.027 0.000 0.903 54 Q HN 0.310 nan 8.270 nan 0.000 0.433 55 F N 1.581 121.513 119.950 -0.028 0.000 2.134 55 F HA -0.219 4.308 4.527 0.001 0.000 0.299 55 F C 2.238 178.040 175.800 0.003 0.000 1.097 55 F CA 1.330 59.332 58.000 0.003 0.000 1.264 55 F CB 0.135 39.148 39.000 0.022 0.000 1.001 55 F HN 0.004 nan 8.300 nan 0.000 0.479 56 Q N 0.020 119.971 119.800 0.251 0.000 2.172 56 Q HA -0.219 4.121 4.340 0.001 0.000 0.200 56 Q C 2.198 178.227 176.000 0.048 0.000 0.964 56 Q CA 1.379 57.279 55.803 0.162 0.000 0.855 56 Q CB -0.596 28.218 28.738 0.128 0.000 0.918 56 Q HN 0.605 nan 8.270 nan 0.000 0.444 57 Q N 0.027 119.836 119.800 0.015 0.000 2.119 57 Q HA -0.057 4.283 4.340 0.001 0.000 0.201 57 Q C 1.855 177.829 176.000 -0.044 0.000 0.972 57 Q CA 0.754 56.548 55.803 -0.015 0.000 0.847 57 Q CB 0.202 28.926 28.738 -0.023 0.000 0.903 57 Q HN 0.319 nan 8.270 nan 0.000 0.433 58 L N -0.121 121.051 121.223 -0.085 0.000 2.354 58 L HA -0.008 4.333 4.340 0.001 0.000 0.212 58 L C 2.537 179.311 176.870 -0.159 0.000 1.091 58 L CA 0.692 55.456 54.840 -0.126 0.000 0.828 58 L CB -0.154 41.809 42.059 -0.160 0.000 0.973 58 L HN 0.230 nan 8.230 nan 0.000 0.461 59 S N 0.315 115.887 115.700 -0.213 0.000 2.370 59 S HA -0.081 4.390 4.470 0.001 0.000 0.226 59 S C -0.588 173.971 174.600 -0.069 0.000 1.033 59 S CA 0.889 58.966 58.200 -0.206 0.000 1.011 59 S CB -1.828 61.260 63.200 -0.188 0.000 0.852 59 S HN 0.229 nan 8.310 nan 0.000 0.457 60 P HA -0.011 nan 4.420 nan 0.000 0.218 60 P C 1.267 178.569 177.300 0.005 0.000 1.149 60 P CA 1.085 64.185 63.100 0.000 0.000 0.817 60 P CB -0.042 31.662 31.700 0.006 0.000 0.785 61 K N -0.521 119.871 120.400 -0.013 0.000 2.103 61 K HA 0.016 4.336 4.320 0.001 0.000 0.204 61 K C 2.024 178.642 176.600 0.030 0.000 1.052 61 K CA 0.792 57.081 56.287 0.004 0.000 0.945 61 K CB -1.193 31.291 32.500 -0.026 0.000 0.722 61 K HN 0.092 nan 8.250 nan 0.000 0.443 62 V N 1.535 121.443 119.914 -0.010 0.000 2.358 62 V HA -0.216 3.904 4.120 0.001 0.000 0.246 62 V C 2.458 178.612 176.094 0.101 0.000 1.047 62 V CA 1.851 64.168 62.300 0.028 0.000 1.035 62 V CB -0.407 31.384 31.823 -0.053 0.000 0.658 62 V HN 0.408 nan 8.190 nan 0.000 0.452 63 E N 0.414 120.647 120.200 0.055 0.000 2.051 63 E HA -0.249 4.101 4.350 0.001 0.000 0.192 63 E C 2.260 178.905 176.600 0.074 0.000 0.991 63 E CA 1.391 57.827 56.400 0.061 0.000 0.799 63 E CB -0.067 29.657 29.700 0.041 0.000 0.748 63 E HN 0.547 nan 8.360 nan 0.000 0.449 64 K N -0.352 120.095 120.400 0.078 0.000 2.147 64 K HA -0.159 4.162 4.320 0.001 0.000 0.205 64 K C 2.010 178.680 176.600 0.116 0.000 1.049 64 K CA 1.243 57.576 56.287 0.077 0.000 0.936 64 K CB -0.250 32.291 32.500 0.069 0.000 0.722 64 K HN 0.205 nan 8.250 nan 0.000 0.446 65 F N 1.505 121.457 119.950 0.003 0.000 2.113 65 F HA -0.188 4.339 4.527 0.001 0.000 0.297 65 F C 2.275 178.090 175.800 0.024 0.000 1.103 65 F CA 1.280 59.288 58.000 0.012 0.000 1.248 65 F CB -0.144 38.858 39.000 0.004 0.000 0.999 65 F HN -0.030 nan 8.300 nan 0.000 0.475 66 A N 0.084 122.951 122.820 0.078 0.000 1.917 66 A HA -0.286 4.035 4.320 0.001 0.000 0.219 66 A C 2.080 179.629 177.584 -0.058 0.000 1.182 66 A CA 2.096 54.124 52.037 -0.016 0.000 0.633 66 A CB -0.930 18.102 19.000 0.052 0.000 0.819 66 A HN 0.620 nan 8.150 nan 0.000 0.448 67 Q N -1.256 118.529 119.800 -0.026 0.000 2.079 67 Q HA -0.129 4.212 4.340 0.001 0.000 0.200 67 Q C 2.118 178.079 176.000 -0.064 0.000 0.974 67 Q CA 1.378 57.163 55.803 -0.029 0.000 0.840 67 Q CB -0.333 28.402 28.738 -0.005 0.000 0.898 67 Q HN 0.621 nan 8.270 nan 0.000 0.430 68 L N 0.720 121.887 121.223 -0.093 0.000 2.042 68 L HA -0.184 4.157 4.340 0.001 0.000 0.210 68 L C 1.906 178.678 176.870 -0.163 0.000 1.076 68 L CA 1.625 56.391 54.840 -0.123 0.000 0.749 68 L CB -0.375 41.609 42.059 -0.125 0.000 0.893 68 L HN 0.198 nan 8.230 nan 0.000 0.432 69 L N -0.746 120.340 121.223 -0.229 0.000 2.083 69 L HA -0.169 4.172 4.340 0.001 0.000 0.209 69 L C 2.646 179.486 176.870 -0.049 0.000 1.083 69 L CA 1.089 55.862 54.840 -0.111 0.000 0.752 69 L CB -0.846 41.122 42.059 -0.151 0.000 0.899 69 L HN 0.326 nan 8.230 nan 0.000 0.433 70 E N 0.403 120.568 120.200 -0.058 0.000 2.106 70 E HA -0.205 4.146 4.350 0.001 0.000 0.192 70 E C 2.037 178.601 176.600 -0.061 0.000 0.984 70 E CA 1.097 57.474 56.400 -0.039 0.000 0.806 70 E CB -0.068 29.616 29.700 -0.027 0.000 0.750 70 E HN 0.575 nan 8.360 nan 0.000 0.458 71 E N 0.460 120.614 120.200 -0.076 0.000 2.072 71 E HA -0.114 4.237 4.350 0.001 0.000 0.191 71 E C 2.249 178.775 176.600 -0.123 0.000 0.985 71 E CA 0.677 57.028 56.400 -0.082 0.000 0.801 71 E CB -0.111 29.546 29.700 -0.071 0.000 0.750 71 E HN 0.231 nan 8.360 nan 0.000 0.452 72 I N 1.277 121.736 120.570 -0.185 0.000 2.226 72 I HA -0.286 3.884 4.170 0.001 0.000 0.245 72 I C 2.588 178.516 176.117 -0.316 0.000 1.100 72 I CA 1.062 62.172 61.300 -0.317 0.000 1.374 72 I CB -0.245 37.419 38.000 -0.560 0.000 1.057 72 I HN 0.043 nan 8.210 nan 0.000 0.413 73 K N 0.611 120.880 120.400 -0.219 0.000 2.044 73 K HA -0.261 4.059 4.320 0.001 0.000 0.210 73 K C 2.214 178.761 176.600 -0.088 0.000 1.049 73 K CA 1.605 57.826 56.287 -0.111 0.000 0.927 73 K CB 0.004 32.493 32.500 -0.018 0.000 0.713 73 K HN 0.233 nan 8.250 nan 0.000 0.443 74 Q N 0.190 119.944 119.800 -0.077 0.000 2.230 74 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 74 Q C 1.993 177.954 176.000 -0.065 0.000 0.963 74 Q CA 1.163 56.931 55.803 -0.057 0.000 0.866 74 Q CB -0.020 28.692 28.738 -0.044 0.000 0.931 74 Q HN 0.384 nan 8.270 nan 0.000 0.452 75 Q N 0.759 120.506 119.800 -0.089 0.000 2.084 75 Q HA -0.063 4.278 4.340 0.001 0.000 0.202 75 Q C 2.012 177.961 176.000 -0.085 0.000 0.978 75 Q CA 1.201 56.953 55.803 -0.085 0.000 0.844 75 Q CB -0.249 28.427 28.738 -0.104 0.000 0.898 75 Q HN 0.350 nan 8.270 nan 0.000 0.426 76 L N 0.048 121.204 121.223 -0.112 0.000 2.046 76 L HA -0.195 4.146 4.340 0.001 0.000 0.208 76 L C 2.098 178.937 176.870 -0.051 0.000 1.077 76 L CA 1.670 56.456 54.840 -0.090 0.000 0.747 76 L CB -0.594 41.396 42.059 -0.115 0.000 0.896 76 L HN 0.377 nan 8.230 nan 0.000 0.432 77 N N -0.735 117.938 118.700 -0.045 0.000 2.069 77 N HA -0.175 4.566 4.740 0.001 0.000 0.191 77 N C 1.919 177.414 175.510 -0.025 0.000 1.031 77 N CA 1.464 54.498 53.050 -0.027 0.000 0.852 77 N CB -0.054 38.420 38.487 -0.022 0.000 1.018 77 N HN 0.174 nan 8.380 nan 0.000 0.423 78 S N -0.098 115.583 115.700 -0.031 0.000 2.383 78 S HA -0.080 4.391 4.470 0.001 0.000 0.227 78 S C 1.992 176.577 174.600 -0.024 0.000 1.026 78 S CA 1.106 59.290 58.200 -0.026 0.000 0.981 78 S CB -0.265 62.919 63.200 -0.027 0.000 0.818 78 S HN 0.386 nan 8.310 nan 0.000 0.472 79 T N 2.342 116.879 114.554 -0.029 0.000 2.777 79 T HA 0.006 4.356 4.350 0.001 0.000 0.266 79 T C 2.178 176.867 174.700 -0.018 0.000 1.040 79 T CA 1.130 63.215 62.100 -0.025 0.000 1.141 79 T CB -0.475 68.374 68.868 -0.032 0.000 0.868 79 T HN 0.450 nan 8.240 nan 0.000 0.444 80 A N 2.171 124.981 122.820 -0.017 0.000 1.908 80 A HA -0.191 4.130 4.320 0.001 0.000 0.218 80 A C 2.092 179.671 177.584 -0.009 0.000 1.181 80 A CA 1.846 53.877 52.037 -0.011 0.000 0.627 80 A CB -0.693 18.302 19.000 -0.008 0.000 0.818 80 A HN 0.358 nan 8.150 nan 0.000 0.445 81 D N 0.109 120.503 120.400 -0.010 0.000 2.123 81 D HA -0.082 4.558 4.640 0.001 0.000 0.196 81 D C 2.228 178.523 176.300 -0.008 0.000 0.992 81 D CA 1.649 55.644 54.000 -0.009 0.000 0.833 81 D CB -0.503 40.291 40.800 -0.010 0.000 0.954 81 D HN 0.444 nan 8.370 nan 0.000 0.455 82 A N 0.596 123.410 122.820 -0.010 0.000 1.930 82 A HA -0.104 4.216 4.320 0.001 0.000 0.217 82 A C 2.538 180.118 177.584 -0.007 0.000 1.175 82 A CA 1.046 53.078 52.037 -0.009 0.000 0.627 82 A CB -0.668 18.325 19.000 -0.011 0.000 0.815 82 A HN 0.141 nan 8.150 nan 0.000 0.443 83 V N -0.305 119.604 119.914 -0.007 0.000 2.343 83 V HA -0.301 3.819 4.120 0.001 0.000 0.247 83 V C 2.662 178.754 176.094 -0.004 0.000 1.051 83 V CA 2.307 64.604 62.300 -0.005 0.000 1.036 83 V CB -0.766 31.053 31.823 -0.005 0.000 0.654 83 V HN 0.708 nan 8.190 nan 0.000 0.451 84 Q N -0.364 119.434 119.800 -0.004 0.000 2.224 84 Q HA -0.193 4.148 4.340 0.001 0.000 0.203 84 Q C 2.070 178.068 176.000 -0.003 0.000 0.970 84 Q CA 1.466 57.268 55.803 -0.003 0.000 0.865 84 Q CB 0.009 28.745 28.738 -0.003 0.000 0.922 84 Q HN 0.702 nan 8.270 nan 0.000 0.445 85 E N -0.773 119.424 120.200 -0.004 0.000 2.435 85 E HA -0.027 4.323 4.350 0.001 0.000 0.195 85 E C 0.306 176.904 176.600 -0.003 0.000 1.029 85 E CA 0.378 56.775 56.400 -0.004 0.000 0.865 85 E CB 0.292 29.989 29.700 -0.004 0.000 0.833 85 E HN 0.296 nan 8.360 nan 0.000 0.510 86 Q N 1.532 121.330 119.800 -0.003 0.000 2.337 86 Q HA 0.366 4.707 4.340 0.001 0.000 0.255 86 Q C -0.117 175.882 176.000 -0.002 0.000 0.997 86 Q CA 0.403 56.204 55.803 -0.003 0.000 0.925 86 Q CB -0.551 28.185 28.738 -0.004 0.000 1.212 86 Q HN 0.376 nan 8.270 nan 0.000 0.436 87 D N 0.000 120.399 120.400 -0.002 0.000 6.856 87 D HA 0.000 4.641 4.640 0.001 0.000 0.175 87 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 87 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 87 D HN 0.000 nan 8.370 nan 0.000 0.683