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 2hqh_1_A DATA FIRST_RESID 26 DATA SEQUENCE PLRVGSRVEV IGKGHRGTVA YVGATLFATG KWVGVILDEA KGKNDGTVQG DATA SEQUENCE RKYFTCDEGH GIFVRQSQIQ VF 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 26 P HA 0.000 nan 4.420 nan 0.000 0.000 26 P C 0.000 177.297 177.300 -0.005 0.000 0.000 26 P CA 0.000 63.098 63.100 -0.003 0.000 0.000 26 P CB 0.000 31.708 31.700 0.014 0.000 0.000 27 L N 0.462 121.680 121.223 -0.008 0.000 1.997 27 L HA -0.145 4.195 4.340 0.000 0.000 0.216 27 L C 1.397 178.260 176.870 -0.011 0.000 1.074 27 L CA 1.964 56.798 54.840 -0.010 0.000 0.763 27 L CB -0.018 42.037 42.059 -0.007 0.000 0.890 27 L HN 0.483 nan 8.230 nan 0.000 0.434 28 R N -2.234 118.261 120.500 -0.008 0.000 2.766 28 R HA 0.319 4.659 4.340 0.000 0.000 0.270 28 R C -1.083 175.208 176.300 -0.016 0.000 1.035 28 R CA -0.847 55.244 56.100 -0.015 0.000 0.911 28 R CB 1.252 31.544 30.300 -0.012 0.000 1.243 28 R HN -0.233 nan 8.270 nan 0.000 0.460 29 V N 1.318 121.217 119.914 -0.024 0.000 2.599 29 V HA 0.257 4.377 4.120 0.000 0.000 0.300 29 V C 1.489 177.576 176.094 -0.012 0.000 1.034 29 V CA 2.104 64.389 62.300 -0.024 0.000 1.115 29 V CB 0.517 32.327 31.823 -0.022 0.000 0.934 29 V HN 1.117 nan 8.190 nan 0.000 0.485 30 G N 3.821 112.613 108.800 -0.013 0.000 2.232 30 G HA2 -0.232 3.728 3.960 0.000 0.000 0.226 30 G HA3 -0.232 3.728 3.960 0.000 0.000 0.226 30 G C 0.446 175.353 174.900 0.012 0.000 0.996 30 G CA 0.083 45.182 45.100 -0.001 0.000 0.626 30 G HN 0.733 nan 8.290 nan 0.000 0.509 31 S N 1.905 117.613 115.700 0.013 0.000 2.549 31 S HA 0.457 4.927 4.470 0.000 0.000 0.286 31 S C 0.649 175.286 174.600 0.061 0.000 1.314 31 S CA -0.142 58.079 58.200 0.035 0.000 1.062 31 S CB 0.715 63.929 63.200 0.024 0.000 0.865 31 S HN 0.395 nan 8.310 nan 0.000 0.498 32 R N 2.341 122.909 120.500 0.113 0.000 2.254 32 R HA 0.453 4.793 4.340 0.000 0.000 0.318 32 R C -0.106 176.378 176.300 0.307 0.000 1.031 32 R CA -0.316 55.900 56.100 0.194 0.000 0.905 32 R CB 0.700 31.109 30.300 0.183 0.000 1.050 32 R HN 0.531 nan 8.270 nan 0.000 0.456 33 V N -1.111 118.958 119.914 0.259 0.000 3.141 33 V HA 0.625 4.745 4.120 0.000 0.000 0.312 33 V C -0.469 175.712 176.094 0.145 0.000 1.157 33 V CA -1.004 61.360 62.300 0.106 0.000 1.041 33 V CB 2.565 34.402 31.823 0.023 0.000 1.071 33 V HN 0.732 nan 8.190 nan 0.000 0.441 34 E N 0.757 120.893 120.200 -0.106 0.000 2.248 34 E HA 0.597 4.947 4.350 0.000 0.000 0.267 34 E C -1.602 174.972 176.600 -0.044 0.000 0.877 34 E CA -0.827 55.556 56.400 -0.029 0.000 0.759 34 E CB 2.477 32.060 29.700 -0.195 0.000 1.182 34 E HN 0.705 nan 8.360 nan 0.000 0.418 35 V N 5.939 125.862 119.914 0.015 0.000 2.439 35 V HA 0.114 4.234 4.120 0.000 0.000 0.271 35 V C 0.635 176.694 176.094 -0.058 0.000 1.040 35 V CA -0.065 62.234 62.300 -0.002 0.000 1.002 35 V CB 0.216 32.065 31.823 0.044 0.000 1.000 35 V HN 0.652 nan 8.190 nan 0.000 0.477 36 I N 5.325 125.859 120.570 -0.060 0.000 2.752 36 I HA 0.246 4.416 4.170 0.000 0.000 0.289 36 I C 1.599 177.673 176.117 -0.072 0.000 1.197 36 I CA 1.573 62.831 61.300 -0.071 0.000 1.432 36 I CB 0.043 38.006 38.000 -0.061 0.000 1.359 36 I HN 0.900 nan 8.210 nan 0.000 0.571 37 G N 5.080 113.835 108.800 -0.075 0.000 2.990 37 G HA2 -0.360 3.600 3.960 0.000 0.000 0.225 37 G HA3 -0.360 3.600 3.960 0.000 0.000 0.225 37 G C 1.181 176.010 174.900 -0.118 0.000 1.304 37 G CA 0.438 45.493 45.100 -0.074 0.000 0.816 37 G HN 0.613 nan 8.290 nan 0.000 0.528 38 K N 1.044 121.333 120.400 -0.186 0.000 2.148 38 K HA 0.259 4.579 4.320 0.000 0.000 0.204 38 K C 2.059 178.369 176.600 -0.483 0.000 1.050 38 K CA 1.155 57.213 56.287 -0.382 0.000 0.942 38 K CB -0.299 31.877 32.500 -0.538 0.000 0.724 38 K HN 1.625 nan 8.250 nan 0.000 0.446 39 G N 1.780 110.408 108.800 -0.286 0.000 2.179 39 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 39 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 39 G C -0.326 174.566 174.900 -0.014 0.000 0.977 39 G CA 0.050 45.078 45.100 -0.119 0.000 0.641 39 G HN 0.336 nan 8.290 nan 0.000 0.533 40 H N 1.129 120.229 119.070 0.050 0.000 2.899 40 H HA 0.417 4.973 4.556 0.000 0.000 0.303 40 H C 1.178 176.557 175.328 0.086 0.000 1.042 40 H CA 0.105 56.184 56.048 0.052 0.000 1.479 40 H CB 0.423 30.202 29.762 0.029 0.000 1.493 40 H HN 0.441 nan 8.280 nan 0.000 0.534 41 R N 1.486 122.124 120.500 0.230 0.000 2.536 41 R HA 0.669 5.009 4.340 0.000 0.000 0.279 41 R C 0.462 176.859 176.300 0.161 0.000 1.001 41 R CA -0.718 55.519 56.100 0.229 0.000 1.027 41 R CB 1.748 32.173 30.300 0.209 0.000 1.096 41 R HN 0.793 nan 8.270 nan 0.000 0.502 42 G N -0.199 108.694 108.800 0.156 0.000 2.554 42 G HA2 0.332 4.292 3.960 0.000 0.000 0.306 42 G HA3 0.332 4.292 3.960 0.000 0.000 0.306 42 G C -1.465 173.482 174.900 0.078 0.000 1.320 42 G CA -0.436 44.722 45.100 0.097 0.000 0.800 42 G HN 0.368 nan 8.290 nan 0.000 0.481 43 T N 0.533 115.105 114.554 0.030 0.000 2.812 43 T HA 0.506 4.856 4.350 0.000 0.000 0.282 43 T C 0.031 174.699 174.700 -0.054 0.000 0.990 43 T CA -0.287 61.816 62.100 0.005 0.000 0.960 43 T CB 1.682 70.549 68.868 -0.002 0.000 0.948 43 T HN 0.492 nan 8.240 nan 0.000 0.438 44 V N 3.003 122.890 119.914 -0.046 0.000 2.529 44 V HA 0.337 4.458 4.120 0.000 0.000 0.292 44 V C 1.081 177.095 176.094 -0.134 0.000 1.028 44 V CA 0.360 62.605 62.300 -0.092 0.000 1.074 44 V CB 0.732 32.532 31.823 -0.039 0.000 0.958 44 V HN 1.146 nan 8.190 nan 0.000 0.481 45 A N 4.654 127.313 122.820 -0.268 0.000 2.419 45 A HA 0.416 4.736 4.320 0.000 0.000 0.233 45 A C 0.050 177.587 177.584 -0.079 0.000 1.217 45 A CA 0.102 51.987 52.037 -0.252 0.000 0.944 45 A CB 0.370 19.061 19.000 -0.514 0.000 1.025 45 A HN 0.779 nan 8.150 nan 0.000 0.524 46 Y N -1.169 119.011 120.300 -0.200 0.000 2.480 46 Y HA 0.498 5.048 4.550 0.000 0.000 0.329 46 Y C -1.876 174.085 175.900 0.102 0.000 1.127 46 Y CA -0.855 57.267 58.100 0.037 0.000 1.037 46 Y CB 1.838 40.429 38.460 0.218 0.000 1.320 46 Y HN -0.082 nan 8.280 nan 0.000 0.446 47 V N 5.736 125.474 119.914 -0.294 0.000 2.567 47 V HA 0.917 5.037 4.120 0.000 0.000 0.298 47 V C -0.061 175.907 176.094 -0.211 0.000 1.047 47 V CA 0.198 62.447 62.300 -0.085 0.000 0.880 47 V CB 0.935 32.723 31.823 -0.057 0.000 1.009 47 V HN 1.213 nan 8.190 nan 0.000 0.429 48 G N 3.419 112.248 108.800 0.048 0.000 2.356 48 G HA2 0.594 4.554 3.960 0.000 0.000 0.266 48 G HA3 0.594 4.554 3.960 0.000 0.000 0.266 48 G C -0.637 174.417 174.900 0.258 0.000 1.312 48 G CA 0.055 45.197 45.100 0.070 0.000 0.922 48 G HN 1.221 nan 8.290 nan 0.000 0.480 49 A N -0.471 122.472 122.820 0.205 0.000 2.322 49 A HA 0.881 5.201 4.320 0.000 0.000 0.269 49 A C 0.798 178.475 177.584 0.156 0.000 1.094 49 A CA 1.115 53.251 52.037 0.165 0.000 0.807 49 A CB 0.454 19.511 19.000 0.095 0.000 1.047 49 A HN 2.283 nan 8.150 nan 0.000 0.487 50 T N -1.474 113.010 114.554 -0.116 0.000 2.804 50 T HA 0.572 4.923 4.350 0.000 0.000 0.290 50 T C 0.431 174.911 174.700 -0.365 0.000 1.099 50 T CA -0.650 61.173 62.100 -0.462 0.000 1.011 50 T CB 0.653 68.503 68.868 -1.696 0.000 1.291 50 T HN 0.323 nan 8.240 nan 0.000 0.523 51 L N 0.040 121.114 121.223 -0.249 0.000 2.513 51 L HA 0.256 4.596 4.340 0.000 0.000 0.222 51 L C 2.009 178.806 176.870 -0.122 0.000 1.096 51 L CA 0.202 54.982 54.840 -0.100 0.000 0.857 51 L CB -0.449 41.639 42.059 0.047 0.000 1.026 51 L HN 0.742 nan 8.230 nan 0.000 0.469 52 F N -0.028 119.830 119.950 -0.153 0.000 2.456 52 F HA 0.485 5.012 4.527 0.000 0.000 0.298 52 F C 0.792 176.518 175.800 -0.124 0.000 1.104 52 F CA -0.238 57.651 58.000 -0.186 0.000 1.435 52 F CB -0.489 38.311 39.000 -0.333 0.000 1.078 52 F HN -0.081 nan 8.300 nan 0.000 0.546 53 A N 0.143 122.856 122.820 -0.180 0.000 2.605 53 A HA 0.539 4.860 4.320 0.000 0.000 0.294 53 A C 0.007 177.690 177.584 0.165 0.000 1.062 53 A CA -0.341 51.782 52.037 0.145 0.000 0.682 53 A CB 0.025 19.315 19.000 0.483 0.000 1.278 53 A HN 0.334 nan 8.150 nan 0.000 0.410 54 T N -0.323 114.322 114.554 0.152 0.000 2.726 54 T HA 0.668 5.019 4.350 0.000 0.000 0.294 54 T C 0.931 175.670 174.700 0.064 0.000 1.013 54 T CA 0.748 62.899 62.100 0.085 0.000 0.996 54 T CB 0.695 69.586 68.868 0.039 0.000 1.016 54 T HN 2.752 nan 8.240 nan 0.000 0.529 55 G N 0.131 108.915 108.800 -0.027 0.000 2.795 55 G HA2 -0.128 3.832 3.960 0.000 0.000 0.664 55 G HA3 -0.128 3.832 3.960 0.000 0.000 0.664 55 G C -0.535 174.242 174.900 -0.204 0.000 1.381 55 G CA -0.249 44.766 45.100 -0.143 0.000 0.853 55 G HN 0.999 nan 8.290 nan 0.000 0.545 56 K N -0.392 119.869 120.400 -0.232 0.000 2.368 56 K HA 0.417 4.737 4.320 0.000 0.000 0.282 56 K C -0.599 175.816 176.600 -0.308 0.000 1.035 56 K CA -0.307 55.886 56.287 -0.156 0.000 0.973 56 K CB 0.380 32.818 32.500 -0.103 0.000 0.957 56 K HN 0.450 nan 8.250 nan 0.000 0.474 57 W N 2.767 124.124 121.300 0.096 0.000 2.844 57 W HA 0.407 5.067 4.660 0.000 0.000 0.340 57 W C -1.150 175.566 176.519 0.327 0.000 1.093 57 W CA -0.877 56.592 57.345 0.208 0.000 1.212 57 W CB 1.908 31.470 29.460 0.169 0.000 1.422 57 W HN 0.097 nan 8.180 nan 0.000 0.515 58 V N 2.644 122.921 119.914 0.605 0.000 2.378 58 V HA 0.637 4.757 4.120 0.000 0.000 0.288 58 V C 0.291 176.602 176.094 0.362 0.000 1.016 58 V CA -0.837 61.700 62.300 0.396 0.000 0.840 58 V CB 0.998 32.937 31.823 0.193 0.000 0.994 58 V HN 0.682 nan 8.190 nan 0.000 0.431 59 G N 3.807 112.713 108.800 0.176 0.000 2.325 59 G HA2 0.570 4.530 3.960 0.000 0.000 0.298 59 G HA3 0.570 4.530 3.960 0.000 0.000 0.298 59 G C -0.807 173.755 174.900 -0.563 0.000 1.134 59 G CA -0.258 44.509 45.100 -0.554 0.000 0.876 59 G HN 0.542 nan 8.290 nan 0.000 0.452 60 V N 3.726 123.373 119.914 -0.446 0.000 2.604 60 V HA 0.385 4.505 4.120 0.000 0.000 0.305 60 V C -0.026 175.946 176.094 -0.203 0.000 1.043 60 V CA -0.704 61.428 62.300 -0.281 0.000 0.888 60 V CB 2.003 33.782 31.823 -0.075 0.000 0.995 60 V HN 0.663 nan 8.190 nan 0.000 0.429 61 I N 5.386 125.863 120.570 -0.154 0.000 2.287 61 I HA 0.299 4.469 4.170 0.000 0.000 0.290 61 I C -0.083 176.077 176.117 0.072 0.000 1.069 61 I CA -0.137 61.181 61.300 0.030 0.000 1.237 61 I CB 0.648 38.668 38.000 0.033 0.000 1.418 61 I HN 0.391 nan 8.210 nan 0.000 0.481 62 L N 5.490 126.778 121.223 0.109 0.000 2.452 62 L HA 0.105 4.445 4.340 0.000 0.000 0.267 62 L C 1.198 178.170 176.870 0.170 0.000 1.188 62 L CA -0.219 54.678 54.840 0.095 0.000 0.821 62 L CB 0.493 42.561 42.059 0.014 0.000 1.102 62 L HN 0.522 nan 8.230 nan 0.000 0.470 63 D N 0.478 120.950 120.400 0.119 0.000 2.144 63 D HA -0.064 4.576 4.640 0.000 0.000 0.200 63 D C 0.347 176.743 176.300 0.161 0.000 0.978 63 D CA 1.322 55.401 54.000 0.132 0.000 0.833 63 D CB 0.251 41.097 40.800 0.077 0.000 0.961 63 D HN 0.556 nan 8.370 nan 0.000 0.470 64 E N -0.742 119.458 120.200 -0.000 0.000 2.249 64 E HA 0.611 4.961 4.350 0.000 0.000 0.263 64 E C -0.623 175.617 176.600 -0.600 0.000 0.950 64 E CA -0.829 55.470 56.400 -0.168 0.000 0.827 64 E CB 1.714 31.335 29.700 -0.131 0.000 1.220 64 E HN -0.118 nan 8.360 nan 0.000 0.411 65 A N 2.164 124.535 122.820 -0.748 0.000 3.051 65 A HA 0.020 4.340 4.320 0.000 0.000 0.257 65 A C 0.281 177.630 177.584 -0.391 0.000 1.785 65 A CA 0.139 51.722 52.037 -0.756 0.000 1.420 65 A CB -0.367 18.384 19.000 -0.416 0.000 1.063 65 A HN 0.294 nan 8.150 nan 0.000 0.630 66 K N 0.508 120.672 120.400 -0.394 0.000 2.373 66 K HA 0.151 4.471 4.320 0.000 0.000 0.202 66 K C 1.009 177.483 176.600 -0.210 0.000 1.025 66 K CA 0.568 56.635 56.287 -0.366 0.000 1.115 66 K CB 0.719 32.750 32.500 -0.781 0.000 0.858 66 K HN 0.551 nan 8.250 nan 0.000 0.525 67 G N 0.766 109.471 108.800 -0.159 0.000 2.641 67 G HA2 0.220 4.180 3.960 0.000 0.000 0.239 67 G HA3 0.220 4.180 3.960 0.000 0.000 0.239 67 G C 0.411 175.283 174.900 -0.047 0.000 1.402 67 G CA -0.290 44.772 45.100 -0.064 0.000 1.046 67 G HN 0.003 nan 8.290 nan 0.000 0.565 68 K N -0.295 120.090 120.400 -0.025 0.000 2.481 68 K HA 0.164 4.484 4.320 0.000 0.000 0.210 68 K C 0.138 176.713 176.600 -0.041 0.000 1.161 68 K CA -0.079 56.187 56.287 -0.035 0.000 1.023 68 K CB 0.562 33.038 32.500 -0.041 0.000 0.971 68 K HN 0.677 nan 8.250 nan 0.000 0.577 69 N N 0.295 118.976 118.700 -0.032 0.000 3.344 69 N HA 0.079 4.819 4.740 0.000 0.000 0.296 69 N C -1.227 174.251 175.510 -0.054 0.000 1.571 69 N CA -0.441 52.576 53.050 -0.055 0.000 0.844 69 N CB 1.087 39.526 38.487 -0.080 0.000 1.718 69 N HN -0.196 nan 8.380 nan 0.000 0.589 70 D N -2.709 117.625 120.400 -0.109 0.000 2.538 70 D HA 0.259 4.899 4.640 0.000 0.000 0.231 70 D C 0.999 177.119 176.300 -0.301 0.000 1.229 70 D CA 0.287 54.217 54.000 -0.116 0.000 0.828 70 D CB -0.235 40.522 40.800 -0.071 0.000 1.035 70 D HN 0.991 nan 8.370 nan 0.000 0.495 71 G N -0.440 108.005 108.800 -0.593 0.000 2.194 71 G HA2 -0.216 3.744 3.960 0.000 0.000 0.236 71 G HA3 -0.216 3.744 3.960 0.000 0.000 0.236 71 G C 0.255 174.841 174.900 -0.523 0.000 0.987 71 G CA 0.183 44.489 45.100 -1.325 0.000 0.635 71 G HN 0.450 nan 8.290 nan 0.000 0.520 72 T N 0.772 115.191 114.554 -0.225 0.000 2.797 72 T HA 0.637 4.987 4.350 0.000 0.000 0.279 72 T C -0.448 174.257 174.700 0.008 0.000 0.991 72 T CA -0.283 61.782 62.100 -0.059 0.000 0.979 72 T CB 2.588 71.402 68.868 -0.091 0.000 0.943 72 T HN 0.584 nan 8.240 nan 0.000 0.444 73 V N 4.149 124.134 119.914 0.120 0.000 2.638 73 V HA 0.368 4.488 4.120 0.000 0.000 0.306 73 V C 0.102 176.229 176.094 0.056 0.000 1.052 73 V CA -0.885 61.425 62.300 0.016 0.000 0.885 73 V CB 1.736 33.449 31.823 -0.183 0.000 0.999 73 V HN 1.023 nan 8.190 nan 0.000 0.424 74 Q N 3.058 122.845 119.800 -0.021 0.000 2.434 74 Q HA -0.284 4.056 4.340 0.000 0.000 0.299 74 Q C 1.231 177.235 176.000 0.008 0.000 1.286 74 Q CA 0.941 56.744 55.803 -0.001 0.000 0.872 74 Q CB -1.341 27.414 28.738 0.028 0.000 1.193 74 Q HN 1.661 nan 8.270 nan 0.000 0.466 75 G N -0.333 108.458 108.800 -0.015 0.000 2.199 75 G HA2 -0.361 3.600 3.960 0.000 0.000 0.254 75 G HA3 -0.361 3.600 3.960 0.000 0.000 0.254 75 G C 0.008 174.867 174.900 -0.069 0.000 0.982 75 G CA 0.388 45.467 45.100 -0.035 0.000 0.632 75 G HN 0.388 nan 8.290 nan 0.000 0.529 76 R N 0.830 121.277 120.500 -0.089 0.000 2.445 76 R HA 0.645 4.985 4.340 0.000 0.000 0.308 76 R C -0.114 175.953 176.300 -0.389 0.000 0.961 76 R CA -0.925 55.017 56.100 -0.264 0.000 0.862 76 R CB 0.810 30.886 30.300 -0.374 0.000 1.144 76 R HN 0.173 nan 8.270 nan 0.000 0.447 77 K N 4.271 124.453 120.400 -0.363 0.000 2.248 77 K HA 0.136 4.456 4.320 0.000 0.000 0.281 77 K C -0.502 175.866 176.600 -0.386 0.000 1.054 77 K CA -0.173 55.950 56.287 -0.274 0.000 0.903 77 K CB 0.525 32.939 32.500 -0.144 0.000 1.077 77 K HN 0.679 nan 8.250 nan 0.000 0.474 78 Y N 3.949 124.231 120.300 -0.030 0.000 2.500 78 Y HA 0.122 4.673 4.550 0.000 0.000 0.284 78 Y C 0.331 176.406 175.900 0.292 0.000 1.118 78 Y CA 0.130 58.261 58.100 0.051 0.000 1.241 78 Y CB 0.364 38.848 38.460 0.040 0.000 1.171 78 Y HN 0.612 nan 8.280 nan 0.000 0.540 79 F N -3.380 116.701 119.950 0.218 0.000 3.016 79 F HA 0.782 5.310 4.527 0.000 0.000 0.324 79 F C -1.004 174.849 175.800 0.087 0.000 1.196 79 F CA -1.387 56.705 58.000 0.153 0.000 0.929 79 F CB 1.313 40.403 39.000 0.150 0.000 1.440 79 F HN -0.492 nan 8.300 nan 0.000 0.505 80 T N 1.124 115.838 114.554 0.266 0.000 2.928 80 T HA 0.636 4.987 4.350 0.000 0.000 0.296 80 T C -1.136 173.659 174.700 0.159 0.000 1.000 80 T CA -0.502 61.650 62.100 0.086 0.000 0.989 80 T CB 1.001 69.910 68.868 0.067 0.000 1.005 80 T HN 1.184 nan 8.240 nan 0.000 0.442 81 C N 0.828 120.169 119.300 0.067 0.000 3.295 81 C HA 0.707 5.168 4.460 0.000 0.000 0.341 81 C C -1.237 173.759 174.990 0.010 0.000 1.418 81 C CA -1.150 57.913 59.018 0.075 0.000 1.240 81 C CB 0.791 28.648 27.740 0.195 0.000 1.562 81 C HN 0.655 nan 8.230 nan 0.000 0.457 82 D N 1.440 121.815 120.400 -0.041 0.000 2.399 82 D HA 0.361 5.001 4.640 0.000 0.000 0.241 82 D C 0.061 176.412 176.300 0.084 0.000 1.133 82 D CA 0.614 54.595 54.000 -0.031 0.000 0.890 82 D CB 0.770 41.472 40.800 -0.163 0.000 1.201 82 D HN 0.752 nan 8.370 nan 0.000 0.432 83 E N 0.025 120.263 120.200 0.062 0.000 2.465 83 E HA 0.249 4.599 4.350 0.000 0.000 0.260 83 E C 1.107 177.773 176.600 0.110 0.000 0.980 83 E CA 0.962 57.397 56.400 0.057 0.000 0.927 83 E CB 0.079 29.791 29.700 0.021 0.000 0.934 83 E HN 0.596 nan 8.360 nan 0.000 0.459 84 G N 4.103 112.937 108.800 0.056 0.000 2.217 84 G HA2 -0.324 3.636 3.960 0.000 0.000 0.246 84 G HA3 -0.324 3.636 3.960 0.000 0.000 0.246 84 G C 0.774 175.633 174.900 -0.070 0.000 0.990 84 G CA 0.495 45.589 45.100 -0.010 0.000 0.627 84 G HN 0.677 nan 8.290 nan 0.000 0.522 85 H N 0.510 119.578 119.070 -0.003 0.000 2.595 85 H HA 0.426 4.982 4.556 0.000 0.000 0.265 85 H C 1.876 177.237 175.328 0.056 0.000 0.953 85 H CA 0.971 57.028 56.048 0.015 0.000 1.197 85 H CB 0.500 30.279 29.762 0.028 0.000 1.438 85 H HN 0.567 nan 8.280 nan 0.000 0.531 86 G N 0.397 109.301 108.800 0.174 0.000 2.377 86 G HA2 0.513 4.473 3.960 0.000 0.000 0.299 86 G HA3 0.513 4.473 3.960 0.000 0.000 0.299 86 G C -0.873 174.089 174.900 0.102 0.000 1.150 86 G CA -0.295 44.935 45.100 0.216 0.000 0.847 86 G HN 0.262 nan 8.290 nan 0.000 0.501 87 I N 0.317 120.943 120.570 0.093 0.000 2.775 87 I HA 0.545 4.715 4.170 0.000 0.000 0.295 87 I C -1.683 174.411 176.117 -0.038 0.000 1.287 87 I CA -1.042 60.279 61.300 0.036 0.000 1.029 87 I CB 2.124 40.159 38.000 0.057 0.000 1.282 87 I HN 0.361 nan 8.210 nan 0.000 0.426 88 F N 6.775 126.790 119.950 0.108 0.000 2.444 88 F HA 0.672 5.199 4.527 0.000 0.000 0.342 88 F C -0.125 175.877 175.800 0.337 0.000 1.121 88 F CA -0.431 57.686 58.000 0.196 0.000 0.997 88 F CB 1.905 40.889 39.000 -0.027 0.000 1.130 88 F HN 0.203 nan 8.300 nan 0.000 0.454 89 V N 1.218 121.527 119.914 0.660 0.000 3.078 89 V HA 0.696 4.816 4.120 0.000 0.000 0.311 89 V C -0.469 175.874 176.094 0.414 0.000 1.138 89 V CA -1.307 61.315 62.300 0.538 0.000 1.007 89 V CB 1.872 33.854 31.823 0.266 0.000 1.045 89 V HN 0.523 nan 8.190 nan 0.000 0.432 90 R N 1.844 122.422 120.500 0.129 0.000 2.582 90 R HA 0.244 4.584 4.340 0.000 0.000 0.271 90 R C 1.575 177.861 176.300 -0.023 0.000 1.078 90 R CA 0.310 56.331 56.100 -0.132 0.000 1.127 90 R CB 0.796 30.965 30.300 -0.219 0.000 1.038 90 R HN 1.042 nan 8.270 nan 0.000 0.500 91 Q N 0.376 120.145 119.800 -0.052 0.000 2.368 91 Q HA -0.140 4.200 4.340 0.000 0.000 0.210 91 Q C 1.012 176.994 176.000 -0.030 0.000 0.982 91 Q CA 1.881 57.670 55.803 -0.023 0.000 0.884 91 Q CB -0.094 28.623 28.738 -0.034 0.000 0.933 91 Q HN 0.624 nan 8.270 nan 0.000 0.460 92 S N 0.261 115.935 115.700 -0.043 0.000 2.474 92 S HA -0.074 4.396 4.470 0.000 0.000 0.235 92 S C 1.677 176.263 174.600 -0.024 0.000 0.997 92 S CA 0.557 58.735 58.200 -0.037 0.000 0.949 92 S CB 0.048 63.222 63.200 -0.043 0.000 0.766 92 S HN 0.325 nan 8.310 nan 0.000 0.517 93 Q N 1.038 120.835 119.800 -0.006 0.000 2.425 93 Q HA 0.384 4.724 4.340 0.000 0.000 0.204 93 Q C 0.857 176.855 176.000 -0.004 0.000 0.933 93 Q CA 0.276 56.084 55.803 0.008 0.000 0.939 93 Q CB -0.148 28.619 28.738 0.047 0.000 1.044 93 Q HN 0.859 nan 8.270 nan 0.000 0.513 94 I N -1.709 118.851 120.570 -0.016 0.000 3.042 94 I HA 0.490 4.661 4.170 0.000 0.000 0.310 94 I C -0.763 175.309 176.117 -0.076 0.000 1.117 94 I CA -1.393 59.884 61.300 -0.039 0.000 1.003 94 I CB 2.079 40.073 38.000 -0.010 0.000 1.228 94 I HN -0.206 nan 8.210 nan 0.000 0.443 95 Q N 1.999 121.719 119.800 -0.134 0.000 2.421 95 Q HA 0.719 5.059 4.340 0.000 0.000 0.280 95 Q C -1.816 174.039 176.000 -0.242 0.000 1.085 95 Q CA -1.041 54.658 55.803 -0.172 0.000 0.807 95 Q CB 2.787 31.405 28.738 -0.200 0.000 1.405 95 Q HN 0.547 nan 8.270 nan 0.000 0.419 96 V N 2.561 122.369 119.914 -0.177 0.000 2.465 96 V HA 0.346 4.466 4.120 0.000 0.000 0.279 96 V C -0.177 175.830 176.094 -0.144 0.000 1.045 96 V CA -0.413 61.812 62.300 -0.124 0.000 0.938 96 V CB 0.264 32.067 31.823 -0.032 0.000 0.986 96 V HN 0.654 nan 8.190 nan 0.000 0.467 97 F N 0.000 119.950 119.950 -0.000 0.000 2.286 97 F HA 0.000 4.527 4.527 0.000 0.000 0.279 97 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 97 F CB 0.000 39.001 39.000 0.002 0.000 1.145 97 F HN 0.000 nan 8.300 nan 0.000 0.574