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_B 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 0.000 177.291 177.300 -0.014 0.000 0.000 26 P CA 0.000 63.096 63.100 -0.007 0.000 0.000 26 P CB 0.000 31.700 31.700 -0.001 0.000 0.000 27 L N 0.376 121.590 121.223 -0.015 0.000 2.056 27 L HA 0.053 4.394 4.340 0.002 0.000 0.207 27 L C 0.804 177.663 176.870 -0.019 0.000 1.078 27 L CA 1.603 56.433 54.840 -0.017 0.000 0.749 27 L CB 0.147 42.199 42.059 -0.013 0.000 0.901 27 L HN 0.076 nan 8.230 nan 0.000 0.433 28 R N -2.506 117.984 120.500 -0.016 0.000 2.781 28 R HA 0.361 4.703 4.340 0.002 0.000 0.269 28 R C -1.076 175.209 176.300 -0.025 0.000 1.025 28 R CA -1.029 55.058 56.100 -0.022 0.000 0.914 28 R CB 1.906 32.197 30.300 -0.016 0.000 1.236 28 R HN -0.313 nan 8.270 nan 0.000 0.465 29 V N 1.546 121.441 119.914 -0.033 0.000 2.599 29 V HA 0.195 4.316 4.120 0.002 0.000 0.300 29 V C 1.309 177.391 176.094 -0.020 0.000 1.034 29 V CA 2.123 64.402 62.300 -0.035 0.000 1.115 29 V CB 0.755 32.560 31.823 -0.030 0.000 0.934 29 V HN 1.130 nan 8.190 nan 0.000 0.485 30 G N 3.862 112.649 108.800 -0.021 0.000 2.232 30 G HA2 -0.233 3.728 3.960 0.002 0.000 0.226 30 G HA3 -0.233 3.728 3.960 0.002 0.000 0.226 30 G C 0.455 175.358 174.900 0.005 0.000 0.996 30 G CA 0.093 45.188 45.100 -0.008 0.000 0.626 30 G HN 0.729 nan 8.290 nan 0.000 0.509 31 S N 1.792 117.496 115.700 0.007 0.000 2.560 31 S HA 0.464 4.936 4.470 0.002 0.000 0.284 31 S C 0.630 175.263 174.600 0.056 0.000 1.327 31 S CA -0.143 58.074 58.200 0.029 0.000 1.055 31 S CB 0.743 63.955 63.200 0.019 0.000 0.868 31 S HN 0.395 nan 8.310 nan 0.000 0.506 32 R N 2.335 122.898 120.500 0.106 0.000 2.221 32 R HA 0.450 4.792 4.340 0.002 0.000 0.327 32 R C -0.119 176.364 176.300 0.306 0.000 1.033 32 R CA -0.318 55.890 56.100 0.181 0.000 0.887 32 R CB 0.604 31.003 30.300 0.164 0.000 1.057 32 R HN 0.531 nan 8.270 nan 0.000 0.455 33 V N -1.078 118.998 119.914 0.270 0.000 3.141 33 V HA 0.642 4.763 4.120 0.002 0.000 0.312 33 V C -0.445 175.782 176.094 0.222 0.000 1.157 33 V CA -1.001 61.392 62.300 0.154 0.000 1.041 33 V CB 2.586 34.437 31.823 0.047 0.000 1.071 33 V HN 0.724 nan 8.190 nan 0.000 0.441 34 E N 0.609 120.804 120.200 -0.008 0.000 2.248 34 E HA 0.605 4.957 4.350 0.002 0.000 0.267 34 E C -1.664 174.933 176.600 -0.005 0.000 0.877 34 E CA -0.828 55.604 56.400 0.054 0.000 0.759 34 E CB 2.548 32.202 29.700 -0.077 0.000 1.182 34 E HN 0.698 nan 8.360 nan 0.000 0.418 35 V N 5.741 125.677 119.914 0.037 0.000 2.439 35 V HA 0.135 4.256 4.120 0.002 0.000 0.271 35 V C 0.634 176.697 176.094 -0.051 0.000 1.040 35 V CA -0.136 62.167 62.300 0.005 0.000 1.002 35 V CB 0.241 32.084 31.823 0.033 0.000 1.000 35 V HN 0.639 nan 8.190 nan 0.000 0.477 36 I N 5.235 125.772 120.570 -0.054 0.000 2.775 36 I HA 0.248 4.419 4.170 0.002 0.000 0.290 36 I C 1.606 177.681 176.117 -0.070 0.000 1.203 36 I CA 1.539 62.800 61.300 -0.065 0.000 1.433 36 I CB -0.027 37.939 38.000 -0.058 0.000 1.354 36 I HN 0.899 nan 8.210 nan 0.000 0.579 37 G N 5.095 113.853 108.800 -0.069 0.000 3.444 37 G HA2 -0.358 3.604 3.960 0.002 0.000 0.222 37 G HA3 -0.358 3.604 3.960 0.002 0.000 0.222 37 G C 1.165 175.999 174.900 -0.110 0.000 1.358 37 G CA 0.424 45.482 45.100 -0.070 0.000 0.880 37 G HN 0.615 nan 8.290 nan 0.000 0.555 38 K N 1.135 121.426 120.400 -0.182 0.000 2.211 38 K HA 0.257 4.578 4.320 0.002 0.000 0.203 38 K C 2.065 178.411 176.600 -0.423 0.000 1.050 38 K CA 1.147 57.211 56.287 -0.372 0.000 0.945 38 K CB -0.312 31.839 32.500 -0.582 0.000 0.732 38 K HN 1.625 nan 8.250 nan 0.000 0.451 39 G N 1.774 110.433 108.800 -0.234 0.000 2.179 39 G HA2 -0.280 3.682 3.960 0.002 0.000 0.260 39 G HA3 -0.280 3.682 3.960 0.002 0.000 0.260 39 G C -0.412 174.516 174.900 0.046 0.000 0.977 39 G CA 0.243 45.303 45.100 -0.067 0.000 0.641 39 G HN 0.550 nan 8.290 nan 0.000 0.533 40 H N 0.968 120.074 119.070 0.059 0.000 2.899 40 H HA 0.445 5.002 4.556 0.002 0.000 0.303 40 H C 1.046 176.432 175.328 0.097 0.000 1.042 40 H CA -0.300 55.785 56.048 0.061 0.000 1.479 40 H CB 0.497 30.283 29.762 0.039 0.000 1.493 40 H HN 0.296 nan 8.280 nan 0.000 0.534 41 R N 2.421 123.061 120.500 0.234 0.000 2.536 41 R HA 0.600 4.942 4.340 0.002 0.000 0.279 41 R C 0.118 176.514 176.300 0.160 0.000 1.001 41 R CA -0.610 55.625 56.100 0.226 0.000 1.027 41 R CB 1.754 32.161 30.300 0.178 0.000 1.096 41 R HN 0.796 nan 8.270 nan 0.000 0.502 42 G N -0.179 108.712 108.800 0.151 0.000 2.548 42 G HA2 0.329 4.290 3.960 0.002 0.000 0.301 42 G HA3 0.329 4.290 3.960 0.002 0.000 0.301 42 G C -1.447 173.497 174.900 0.073 0.000 1.349 42 G CA -0.429 44.729 45.100 0.096 0.000 0.792 42 G HN 0.368 nan 8.290 nan 0.000 0.481 43 T N 0.454 115.024 114.554 0.027 0.000 2.807 43 T HA 0.520 4.871 4.350 0.002 0.000 0.279 43 T C 0.061 174.726 174.700 -0.057 0.000 0.993 43 T CA -0.280 61.820 62.100 0.001 0.000 0.970 43 T CB 1.707 70.570 68.868 -0.008 0.000 0.950 43 T HN 0.461 nan 8.240 nan 0.000 0.441 44 V N 2.866 122.747 119.914 -0.054 0.000 2.572 44 V HA 0.397 4.519 4.120 0.002 0.000 0.291 44 V C 1.005 177.008 176.094 -0.152 0.000 1.039 44 V CA 0.306 62.542 62.300 -0.106 0.000 1.055 44 V CB 0.942 32.732 31.823 -0.054 0.000 0.969 44 V HN 1.144 nan 8.190 nan 0.000 0.482 45 A N 4.564 127.208 122.820 -0.294 0.000 2.456 45 A HA 0.428 4.749 4.320 0.002 0.000 0.237 45 A C -0.046 177.472 177.584 -0.110 0.000 1.217 45 A CA 0.081 51.953 52.037 -0.276 0.000 0.962 45 A CB 0.389 19.078 19.000 -0.518 0.000 1.079 45 A HN 0.778 nan 8.150 nan 0.000 0.536 46 Y N -1.063 119.096 120.300 -0.234 0.000 2.436 46 Y HA 0.504 5.055 4.550 0.002 0.000 0.327 46 Y C -1.887 174.051 175.900 0.063 0.000 1.138 46 Y CA -0.851 57.250 58.100 0.002 0.000 1.042 46 Y CB 1.791 40.355 38.460 0.173 0.000 1.302 46 Y HN -0.071 nan 8.280 nan 0.000 0.439 47 V N 5.823 125.510 119.914 -0.378 0.000 2.569 47 V HA 0.935 5.057 4.120 0.002 0.000 0.301 47 V C -0.008 175.911 176.094 -0.292 0.000 1.044 47 V CA 0.189 62.395 62.300 -0.156 0.000 0.874 47 V CB 0.995 32.760 31.823 -0.096 0.000 1.002 47 V HN 1.231 nan 8.190 nan 0.000 0.424 48 G N 3.489 112.284 108.800 -0.008 0.000 2.332 48 G HA2 0.561 4.522 3.960 0.002 0.000 0.265 48 G HA3 0.561 4.522 3.960 0.002 0.000 0.265 48 G C -0.598 174.455 174.900 0.255 0.000 1.329 48 G CA 0.028 45.151 45.100 0.039 0.000 0.949 48 G HN 1.274 nan 8.290 nan 0.000 0.476 49 A N -0.396 122.552 122.820 0.214 0.000 2.322 49 A HA 0.885 5.207 4.320 0.002 0.000 0.269 49 A C 0.803 178.502 177.584 0.192 0.000 1.094 49 A CA 1.137 53.287 52.037 0.189 0.000 0.807 49 A CB 0.467 19.533 19.000 0.110 0.000 1.047 49 A HN 2.295 nan 8.150 nan 0.000 0.487 50 T N -1.321 113.184 114.554 -0.082 0.000 2.831 50 T HA 0.580 4.931 4.350 0.002 0.000 0.287 50 T C 0.415 174.904 174.700 -0.352 0.000 1.070 50 T CA -0.652 61.187 62.100 -0.434 0.000 1.010 50 T CB 0.694 68.573 68.868 -1.648 0.000 1.264 50 T HN 0.318 nan 8.240 nan 0.000 0.532 51 L N 0.045 121.114 121.223 -0.257 0.000 2.554 51 L HA 0.263 4.605 4.340 0.002 0.000 0.225 51 L C 1.924 178.719 176.870 -0.126 0.000 1.104 51 L CA 0.130 54.907 54.840 -0.106 0.000 0.866 51 L CB -0.410 41.670 42.059 0.036 0.000 1.047 51 L HN 0.741 nan 8.230 nan 0.000 0.468 52 F N -0.124 119.730 119.950 -0.159 0.000 2.456 52 F HA 0.488 5.018 4.527 0.005 0.000 0.298 52 F C 0.806 176.530 175.800 -0.127 0.000 1.104 52 F CA -0.231 57.652 58.000 -0.194 0.000 1.435 52 F CB -0.470 38.324 39.000 -0.342 0.000 1.078 52 F HN -0.086 nan 8.300 nan 0.000 0.546 53 A N 0.187 122.899 122.820 -0.180 0.000 2.594 53 A HA 0.542 4.864 4.320 0.002 0.000 0.296 53 A C 0.019 177.706 177.584 0.173 0.000 1.061 53 A CA -0.342 51.778 52.037 0.138 0.000 0.689 53 A CB 0.040 19.313 19.000 0.456 0.000 1.280 53 A HN 0.322 nan 8.150 nan 0.000 0.406 54 T N -0.292 114.355 114.554 0.156 0.000 2.701 54 T HA 0.649 5.000 4.350 0.002 0.000 0.303 54 T C 0.932 175.683 174.700 0.085 0.000 1.030 54 T CA 0.738 62.895 62.100 0.095 0.000 1.010 54 T CB 0.634 69.530 68.868 0.047 0.000 1.007 54 T HN 2.744 nan 8.240 nan 0.000 0.532 55 G N 0.107 108.904 108.800 -0.006 0.000 2.781 55 G HA2 -0.126 3.835 3.960 0.002 0.000 0.683 55 G HA3 -0.126 3.835 3.960 0.002 0.000 0.683 55 G C -0.538 174.260 174.900 -0.171 0.000 1.390 55 G CA -0.253 44.775 45.100 -0.120 0.000 0.850 55 G HN 0.993 nan 8.290 nan 0.000 0.557 56 K N -0.368 119.908 120.400 -0.207 0.000 2.368 56 K HA 0.416 4.737 4.320 0.002 0.000 0.282 56 K C -0.587 175.842 176.600 -0.285 0.000 1.035 56 K CA -0.318 55.887 56.287 -0.136 0.000 0.973 56 K CB 0.394 32.837 32.500 -0.095 0.000 0.957 56 K HN 0.448 nan 8.250 nan 0.000 0.474 57 W N 2.730 124.092 121.300 0.104 0.000 2.781 57 W HA 0.405 5.066 4.660 0.001 0.000 0.345 57 W C -1.131 175.573 176.519 0.309 0.000 1.085 57 W CA -0.858 56.617 57.345 0.217 0.000 1.198 57 W CB 1.909 31.503 29.460 0.224 0.000 1.423 57 W HN 0.101 nan 8.180 nan 0.000 0.532 58 V N 2.613 122.872 119.914 0.574 0.000 2.378 58 V HA 0.640 4.761 4.120 0.002 0.000 0.288 58 V C 0.284 176.554 176.094 0.293 0.000 1.016 58 V CA -0.852 61.660 62.300 0.353 0.000 0.840 58 V CB 1.011 32.934 31.823 0.168 0.000 0.994 58 V HN 0.682 nan 8.190 nan 0.000 0.431 59 G N 3.775 112.629 108.800 0.090 0.000 2.325 59 G HA2 0.568 4.529 3.960 0.002 0.000 0.298 59 G HA3 0.568 4.529 3.960 0.002 0.000 0.298 59 G C -0.806 173.752 174.900 -0.570 0.000 1.134 59 G CA -0.262 44.492 45.100 -0.575 0.000 0.876 59 G HN 0.542 nan 8.290 nan 0.000 0.452 60 V N 3.864 123.525 119.914 -0.422 0.000 2.604 60 V HA 0.382 4.504 4.120 0.002 0.000 0.305 60 V C -0.007 175.987 176.094 -0.167 0.000 1.043 60 V CA -0.703 61.442 62.300 -0.260 0.000 0.888 60 V CB 1.957 33.745 31.823 -0.058 0.000 0.995 60 V HN 0.657 nan 8.190 nan 0.000 0.429 61 I N 5.474 125.965 120.570 -0.132 0.000 2.291 61 I HA 0.304 4.475 4.170 0.002 0.000 0.290 61 I C -0.100 176.072 176.117 0.092 0.000 1.050 61 I CA -0.148 61.187 61.300 0.059 0.000 1.245 61 I CB 0.731 38.760 38.000 0.050 0.000 1.405 61 I HN 0.385 nan 8.210 nan 0.000 0.478 62 L N 5.621 126.930 121.223 0.143 0.000 2.452 62 L HA 0.126 4.467 4.340 0.002 0.000 0.267 62 L C 1.166 178.174 176.870 0.230 0.000 1.188 62 L CA -0.282 54.637 54.840 0.130 0.000 0.821 62 L CB 0.571 42.655 42.059 0.043 0.000 1.102 62 L HN 0.533 nan 8.230 nan 0.000 0.470 63 D N 0.529 121.020 120.400 0.151 0.000 2.144 63 D HA -0.059 4.582 4.640 0.002 0.000 0.200 63 D C 0.350 176.784 176.300 0.224 0.000 0.978 63 D CA 1.320 55.412 54.000 0.153 0.000 0.833 63 D CB 0.283 41.131 40.800 0.081 0.000 0.961 63 D HN 0.542 nan 8.370 nan 0.000 0.470 64 E N -0.768 119.472 120.200 0.066 0.000 2.263 64 E HA 0.604 4.956 4.350 0.002 0.000 0.264 64 E C -0.698 175.572 176.600 -0.550 0.000 0.923 64 E CA -0.821 55.521 56.400 -0.098 0.000 0.802 64 E CB 1.883 31.524 29.700 -0.097 0.000 1.228 64 E HN -0.123 nan 8.360 nan 0.000 0.417 65 A N 2.382 124.790 122.820 -0.687 0.000 3.051 65 A HA 0.030 4.351 4.320 0.002 0.000 0.257 65 A C 0.245 177.595 177.584 -0.391 0.000 1.785 65 A CA 0.152 51.752 52.037 -0.728 0.000 1.420 65 A CB -0.344 18.406 19.000 -0.416 0.000 1.063 65 A HN 0.295 nan 8.150 nan 0.000 0.630 66 K N 0.619 120.779 120.400 -0.400 0.000 2.414 66 K HA 0.162 4.483 4.320 0.002 0.000 0.204 66 K C 0.977 177.452 176.600 -0.208 0.000 1.026 66 K CA 0.534 56.597 56.287 -0.373 0.000 1.108 66 K CB 0.773 32.763 32.500 -0.850 0.000 0.855 66 K HN 0.546 nan 8.250 nan 0.000 0.517 67 G N 0.744 109.450 108.800 -0.157 0.000 2.543 67 G HA2 0.221 4.182 3.960 0.002 0.000 0.267 67 G HA3 0.221 4.182 3.960 0.002 0.000 0.267 67 G C 0.382 175.259 174.900 -0.038 0.000 1.406 67 G CA -0.277 44.791 45.100 -0.053 0.000 1.048 67 G HN 0.019 nan 8.290 nan 0.000 0.548 68 K N -0.821 119.571 120.400 -0.013 0.000 2.440 68 K HA 0.170 4.491 4.320 0.002 0.000 0.207 68 K C -0.098 176.483 176.600 -0.033 0.000 1.112 68 K CA 0.065 56.337 56.287 -0.025 0.000 1.036 68 K CB 0.588 33.071 32.500 -0.028 0.000 0.935 68 K HN 0.626 nan 8.250 nan 0.000 0.564 69 N N -0.625 118.063 118.700 -0.021 0.000 3.316 69 N HA 0.067 4.809 4.740 0.002 0.000 0.300 69 N C -1.077 174.405 175.510 -0.048 0.000 1.567 69 N CA -0.701 52.323 53.050 -0.044 0.000 0.821 69 N CB 0.462 38.915 38.487 -0.057 0.000 1.748 69 N HN -0.185 nan 8.380 nan 0.000 0.603 70 D N -3.042 117.299 120.400 -0.099 0.000 2.571 70 D HA 0.299 4.941 4.640 0.002 0.000 0.239 70 D C 0.886 177.020 176.300 -0.277 0.000 1.267 70 D CA 0.064 54.001 54.000 -0.105 0.000 0.823 70 D CB -0.264 40.499 40.800 -0.062 0.000 1.056 70 D HN 1.055 nan 8.370 nan 0.000 0.494 71 G N -0.543 107.932 108.800 -0.541 0.000 2.195 71 G HA2 -0.210 3.752 3.960 0.002 0.000 0.224 71 G HA3 -0.210 3.752 3.960 0.002 0.000 0.224 71 G C 0.249 174.866 174.900 -0.471 0.000 0.990 71 G CA 0.146 44.526 45.100 -1.201 0.000 0.639 71 G HN 0.449 nan 8.290 nan 0.000 0.514 72 T N 0.682 115.116 114.554 -0.200 0.000 2.797 72 T HA 0.646 4.997 4.350 0.002 0.000 0.279 72 T C -0.514 174.188 174.700 0.003 0.000 0.991 72 T CA -0.285 61.782 62.100 -0.055 0.000 0.979 72 T CB 2.616 71.431 68.868 -0.089 0.000 0.943 72 T HN 0.585 nan 8.240 nan 0.000 0.444 73 V N 4.002 123.971 119.914 0.091 0.000 2.686 73 V HA 0.366 4.488 4.120 0.002 0.000 0.306 73 V C 0.023 176.130 176.094 0.022 0.000 1.065 73 V CA -0.862 61.426 62.300 -0.019 0.000 0.894 73 V CB 1.780 33.450 31.823 -0.255 0.000 1.004 73 V HN 1.022 nan 8.190 nan 0.000 0.424 74 Q N 3.098 122.870 119.800 -0.047 0.000 2.435 74 Q HA -0.286 4.055 4.340 0.002 0.000 0.312 74 Q C 1.266 177.263 176.000 -0.004 0.000 1.333 74 Q CA 1.002 56.794 55.803 -0.019 0.000 0.883 74 Q CB -1.246 27.496 28.738 0.007 0.000 1.170 74 Q HN 1.644 nan 8.270 nan 0.000 0.443 75 G N -0.261 108.523 108.800 -0.026 0.000 2.234 75 G HA2 -0.378 3.583 3.960 0.002 0.000 0.260 75 G HA3 -0.378 3.583 3.960 0.002 0.000 0.260 75 G C 0.082 174.936 174.900 -0.077 0.000 0.987 75 G CA 0.399 45.473 45.100 -0.043 0.000 0.625 75 G HN 0.403 nan 8.290 nan 0.000 0.532 76 R N 0.692 121.133 120.500 -0.098 0.000 2.393 76 R HA 0.548 4.889 4.340 0.002 0.000 0.310 76 R C -0.150 175.908 176.300 -0.404 0.000 0.968 76 R CA -0.733 55.201 56.100 -0.276 0.000 0.867 76 R CB 0.694 30.760 30.300 -0.391 0.000 1.124 76 R HN 0.130 nan 8.270 nan 0.000 0.450 77 K N 3.837 124.006 120.400 -0.386 0.000 2.248 77 K HA 0.100 4.421 4.320 0.002 0.000 0.281 77 K C -0.465 175.894 176.600 -0.401 0.000 1.054 77 K CA -0.119 55.996 56.287 -0.287 0.000 0.903 77 K CB 0.665 33.074 32.500 -0.152 0.000 1.077 77 K HN 0.596 nan 8.250 nan 0.000 0.474 78 Y N 3.927 124.211 120.300 -0.027 0.000 2.500 78 Y HA 0.116 4.667 4.550 0.001 0.000 0.284 78 Y C 0.335 176.405 175.900 0.283 0.000 1.118 78 Y CA 0.092 58.218 58.100 0.044 0.000 1.241 78 Y CB 0.384 38.883 38.460 0.066 0.000 1.171 78 Y HN 0.602 nan 8.280 nan 0.000 0.540 79 F N -3.395 116.678 119.950 0.205 0.000 3.016 79 F HA 0.776 5.304 4.527 0.002 0.000 0.324 79 F C -1.042 174.809 175.800 0.086 0.000 1.196 79 F CA -1.403 56.682 58.000 0.142 0.000 0.929 79 F CB 1.274 40.357 39.000 0.138 0.000 1.440 79 F HN -0.479 nan 8.300 nan 0.000 0.505 80 T N 1.063 115.763 114.554 0.243 0.000 2.921 80 T HA 0.651 5.002 4.350 0.002 0.000 0.297 80 T C -1.027 173.762 174.700 0.148 0.000 1.013 80 T CA -0.510 61.634 62.100 0.074 0.000 0.990 80 T CB 1.070 69.975 68.868 0.063 0.000 1.023 80 T HN 1.200 nan 8.240 nan 0.000 0.447 81 C N 0.592 119.928 119.300 0.060 0.000 3.272 81 C HA 0.728 5.190 4.460 0.002 0.000 0.363 81 C C -1.236 173.769 174.990 0.026 0.000 1.514 81 C CA -1.117 57.947 59.018 0.077 0.000 1.185 81 C CB 0.705 28.560 27.740 0.192 0.000 1.716 81 C HN 0.654 nan 8.230 nan 0.000 0.440 82 D N 1.236 121.636 120.400 -0.000 0.000 2.362 82 D HA 0.417 5.058 4.640 0.002 0.000 0.242 82 D C -0.049 176.327 176.300 0.126 0.000 1.132 82 D CA 0.434 54.451 54.000 0.029 0.000 0.907 82 D CB 0.719 41.494 40.800 -0.041 0.000 1.195 82 D HN 0.745 nan 8.370 nan 0.000 0.429 83 E N -0.235 120.018 120.200 0.088 0.000 2.415 83 E HA 0.304 4.656 4.350 0.002 0.000 0.263 83 E C 1.040 177.691 176.600 0.084 0.000 0.995 83 E CA 0.832 57.269 56.400 0.061 0.000 0.915 83 E CB 0.173 29.887 29.700 0.023 0.000 0.951 83 E HN 0.580 nan 8.360 nan 0.000 0.449 84 G N 4.494 113.310 108.800 0.027 0.000 2.195 84 G HA2 -0.301 3.661 3.960 0.002 0.000 0.246 84 G HA3 -0.301 3.661 3.960 0.002 0.000 0.246 84 G C 0.890 175.718 174.900 -0.120 0.000 0.984 84 G CA 0.413 45.482 45.100 -0.051 0.000 0.633 84 G HN 0.703 nan 8.290 nan 0.000 0.525 85 H N 0.695 119.767 119.070 0.002 0.000 2.595 85 H HA 0.286 4.843 4.556 0.002 0.000 0.265 85 H C 1.819 177.189 175.328 0.070 0.000 0.953 85 H CA 0.887 56.949 56.048 0.023 0.000 1.197 85 H CB 0.696 30.478 29.762 0.035 0.000 1.438 85 H HN 0.484 nan 8.280 nan 0.000 0.531 86 G N 1.065 109.972 108.800 0.179 0.000 2.377 86 G HA2 0.497 4.458 3.960 0.002 0.000 0.299 86 G HA3 0.497 4.458 3.960 0.002 0.000 0.299 86 G C -0.872 174.105 174.900 0.128 0.000 1.150 86 G CA -0.294 44.945 45.100 0.231 0.000 0.847 86 G HN 0.199 nan 8.290 nan 0.000 0.501 87 I N 0.393 121.040 120.570 0.128 0.000 2.827 87 I HA 0.613 4.784 4.170 0.002 0.000 0.298 87 I C -1.627 174.503 176.117 0.021 0.000 1.235 87 I CA -1.148 60.202 61.300 0.083 0.000 1.021 87 I CB 2.210 40.266 38.000 0.092 0.000 1.259 87 I HN 0.393 nan 8.210 nan 0.000 0.427 88 F N 6.718 126.748 119.950 0.132 0.000 2.467 88 F HA 0.674 5.202 4.527 0.002 0.000 0.336 88 F C -0.201 175.821 175.800 0.370 0.000 1.123 88 F CA -0.486 57.650 58.000 0.227 0.000 0.964 88 F CB 1.945 40.960 39.000 0.025 0.000 1.136 88 F HN 0.231 nan 8.300 nan 0.000 0.447 89 V N 0.883 121.205 119.914 0.680 0.000 3.130 89 V HA 0.692 4.813 4.120 0.002 0.000 0.310 89 V C -0.550 175.780 176.094 0.394 0.000 1.158 89 V CA -1.291 61.338 62.300 0.548 0.000 1.029 89 V CB 1.821 33.805 31.823 0.269 0.000 1.057 89 V HN 0.535 nan 8.190 nan 0.000 0.436 90 R N 1.714 122.268 120.500 0.090 0.000 2.582 90 R HA 0.258 4.600 4.340 0.002 0.000 0.271 90 R C 1.564 177.840 176.300 -0.040 0.000 1.078 90 R CA 0.288 56.285 56.100 -0.172 0.000 1.127 90 R CB 0.815 30.974 30.300 -0.236 0.000 1.038 90 R HN 1.043 nan 8.270 nan 0.000 0.500 91 Q N 0.328 120.088 119.800 -0.067 0.000 2.364 91 Q HA -0.126 4.216 4.340 0.002 0.000 0.209 91 Q C 0.938 176.917 176.000 -0.035 0.000 0.977 91 Q CA 1.815 57.600 55.803 -0.031 0.000 0.885 91 Q CB -0.058 28.655 28.738 -0.041 0.000 0.941 91 Q HN 0.611 nan 8.270 nan 0.000 0.464 92 S N 0.276 115.947 115.700 -0.047 0.000 2.474 92 S HA -0.076 4.396 4.470 0.002 0.000 0.235 92 S C 1.669 176.254 174.600 -0.026 0.000 0.997 92 S CA 0.576 58.752 58.200 -0.040 0.000 0.949 92 S CB 0.044 63.216 63.200 -0.046 0.000 0.766 92 S HN 0.322 nan 8.310 nan 0.000 0.517 93 Q N 1.050 120.845 119.800 -0.008 0.000 2.425 93 Q HA 0.384 4.726 4.340 0.002 0.000 0.204 93 Q C 0.901 176.899 176.000 -0.003 0.000 0.933 93 Q CA 0.281 56.088 55.803 0.006 0.000 0.939 93 Q CB -0.123 28.642 28.738 0.045 0.000 1.044 93 Q HN 0.848 nan 8.270 nan 0.000 0.513 94 I N -1.666 118.896 120.570 -0.014 0.000 3.042 94 I HA 0.512 4.684 4.170 0.002 0.000 0.310 94 I C -0.683 175.394 176.117 -0.068 0.000 1.117 94 I CA -1.382 59.899 61.300 -0.032 0.000 1.003 94 I CB 2.087 40.085 38.000 -0.004 0.000 1.228 94 I HN -0.201 nan 8.210 nan 0.000 0.443 95 Q N 2.087 121.816 119.800 -0.119 0.000 2.416 95 Q HA 0.699 5.040 4.340 0.002 0.000 0.281 95 Q C -1.916 173.950 176.000 -0.223 0.000 1.067 95 Q CA -0.987 54.720 55.803 -0.160 0.000 0.809 95 Q CB 2.768 31.391 28.738 -0.191 0.000 1.418 95 Q HN 0.562 nan 8.270 nan 0.000 0.411 96 V N 2.549 122.360 119.914 -0.172 0.000 2.509 96 V HA 0.357 4.479 4.120 0.002 0.000 0.284 96 V C -0.193 175.804 176.094 -0.161 0.000 1.047 96 V CA -0.401 61.826 62.300 -0.122 0.000 0.952 96 V CB 0.301 32.104 31.823 -0.033 0.000 0.988 96 V HN 0.653 nan 8.190 nan 0.000 0.469 97 F N 0.000 119.949 119.950 -0.002 0.000 2.286 97 F HA 0.000 4.528 4.527 0.002 0.000 0.279 97 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 97 F CB 0.000 39.001 39.000 0.001 0.000 1.145 97 F HN 0.000 nan 8.300 nan 0.000 0.574