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 1bb9_1_A DATA FIRST_RESID 12 DATA SEQUENCE TTGRLDLPPG FMFKVQAQHD YTATDTDELQ LKAGDVVLVI PFQNPEEQDE DATA SEQUENCE GWLMGVKESD WNQHKELEKC RGVFPENFTE RVQ 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.704 174.700 0.007 0.000 1.109 12 T CA 0.000 62.104 62.100 0.006 0.000 1.349 12 T CB 0.000 68.874 68.868 0.010 0.000 0.612 13 T N -0.071 114.487 114.554 0.007 0.000 2.960 13 T HA 0.770 5.122 4.350 0.004 0.000 0.279 13 T C 0.595 175.301 174.700 0.010 0.000 1.171 13 T CA -0.483 61.621 62.100 0.007 0.000 0.952 13 T CB 0.499 69.371 68.868 0.007 0.000 2.127 13 T HN 0.951 nan 8.240 nan 0.000 0.573 14 G N 0.832 109.638 108.800 0.009 0.000 2.805 14 G HA2 0.522 4.485 3.960 0.004 0.000 0.283 14 G HA3 0.522 4.485 3.960 0.004 0.000 0.283 14 G C -0.659 174.245 174.900 0.007 0.000 1.508 14 G CA -0.847 44.260 45.100 0.013 0.000 1.042 14 G HN 0.760 nan 8.290 nan 0.000 0.543 15 R N 2.926 123.422 120.500 -0.008 0.000 2.490 15 R HA 0.374 4.716 4.340 0.004 0.000 0.280 15 R C 0.201 176.509 176.300 0.013 0.000 1.077 15 R CA -0.705 55.372 56.100 -0.038 0.000 1.065 15 R CB 0.694 30.859 30.300 -0.226 0.000 1.003 15 R HN 0.422 nan 8.270 nan 0.000 0.470 16 L N 1.596 122.828 121.223 0.015 0.000 2.068 16 L HA -0.037 4.306 4.340 0.004 0.000 0.204 16 L C 0.822 177.721 176.870 0.047 0.000 1.076 16 L CA 0.605 55.460 54.840 0.025 0.000 0.753 16 L CB -0.570 41.501 42.059 0.019 0.000 0.910 16 L HN 0.778 nan 8.230 nan 0.000 0.439 17 D N 0.815 121.260 120.400 0.075 0.000 2.357 17 D HA 0.245 4.887 4.640 0.004 0.000 0.242 17 D C -0.333 176.126 176.300 0.265 0.000 1.153 17 D CA -0.038 54.038 54.000 0.126 0.000 0.918 17 D CB 1.892 42.768 40.800 0.126 0.000 1.181 17 D HN 0.002 nan 8.370 nan 0.000 0.435 18 L N 0.065 121.358 121.223 0.118 0.000 2.323 18 L HA 0.400 4.742 4.340 0.004 0.000 0.265 18 L C -2.285 174.463 176.870 -0.203 0.000 1.012 18 L CA -2.279 52.459 54.840 -0.170 0.000 0.820 18 L CB 2.182 43.913 42.059 -0.547 0.000 1.334 18 L HN 0.272 nan 8.230 nan 0.000 0.427 19 P HA 0.148 nan 4.420 nan 0.000 0.269 19 P C -2.581 174.611 177.300 -0.180 0.000 1.209 19 P CA -1.237 61.472 63.100 -0.652 0.000 0.776 19 P CB -0.414 30.697 31.700 -0.982 0.000 0.876 20 P HA 0.074 nan 4.420 nan 0.000 0.263 20 P C 1.039 178.323 177.300 -0.026 0.000 1.195 20 P CA 1.191 64.287 63.100 -0.006 0.000 0.762 20 P CB -0.115 31.597 31.700 0.021 0.000 0.799 21 G N 2.960 111.759 108.800 -0.001 0.000 2.175 21 G HA2 -0.299 3.663 3.960 0.004 0.000 0.244 21 G HA3 -0.299 3.663 3.960 0.004 0.000 0.244 21 G C 0.153 175.020 174.900 -0.055 0.000 0.982 21 G CA -0.393 44.689 45.100 -0.029 0.000 0.641 21 G HN 0.573 nan 8.290 nan 0.000 0.527 22 F N 1.375 121.221 119.950 -0.174 0.000 2.517 22 F HA 0.210 4.739 4.527 0.003 0.000 0.398 22 F C 1.567 177.260 175.800 -0.178 0.000 1.005 22 F CA 1.729 59.603 58.000 -0.210 0.000 1.221 22 F CB 0.348 39.231 39.000 -0.195 0.000 0.936 22 F HN 0.184 nan 8.300 nan 0.000 0.557 23 M N 5.058 123.997 119.600 -1.101 0.000 2.999 23 M HA 0.250 4.732 4.480 0.004 0.000 0.246 23 M C -0.832 174.829 176.300 -1.065 0.000 1.478 23 M CA 0.543 55.311 55.300 -0.887 0.000 1.243 23 M CB 0.373 32.487 32.600 -0.810 0.000 1.213 23 M HN 0.543 nan 8.290 nan 0.000 0.564 24 F N -2.108 117.213 119.950 -1.048 0.000 2.858 24 F HA 0.579 5.108 4.527 0.003 0.000 0.319 24 F C -1.531 174.150 175.800 -0.198 0.000 1.166 24 F CA -1.774 55.871 58.000 -0.592 0.000 0.899 24 F CB 0.791 39.657 39.000 -0.224 0.000 1.332 24 F HN -0.354 nan 8.300 nan 0.000 0.461 25 K N 1.505 122.128 120.400 0.372 0.000 2.182 25 K HA 0.769 5.092 4.320 0.004 0.000 0.262 25 K C -1.044 175.729 176.600 0.289 0.000 0.957 25 K CA -0.931 55.548 56.287 0.320 0.000 0.842 25 K CB 2.217 34.880 32.500 0.272 0.000 1.099 25 K HN 0.716 nan 8.250 nan 0.000 0.438 26 V N -0.381 119.666 119.914 0.221 0.000 2.960 26 V HA 0.548 4.670 4.120 0.004 0.000 0.315 26 V C -1.114 175.022 176.094 0.071 0.000 1.087 26 V CA -0.950 61.453 62.300 0.171 0.000 0.982 26 V CB 1.819 33.790 31.823 0.246 0.000 1.039 26 V HN 0.811 nan 8.190 nan 0.000 0.437 27 Q N 1.531 121.357 119.800 0.044 0.000 2.340 27 Q HA 0.772 5.114 4.340 0.004 0.000 0.268 27 Q C -0.343 175.655 176.000 -0.004 0.000 1.031 27 Q CA -0.611 55.195 55.803 0.006 0.000 0.804 27 Q CB 2.008 30.749 28.738 0.004 0.000 1.286 27 Q HN 1.380 nan 8.270 nan 0.000 0.448 28 A N 3.047 125.853 122.820 -0.024 0.000 2.450 28 A HA 0.123 4.445 4.320 0.004 0.000 0.255 28 A C 0.234 177.803 177.584 -0.024 0.000 1.096 28 A CA -0.093 51.947 52.037 0.004 0.000 0.778 28 A CB 0.493 19.502 19.000 0.015 0.000 1.031 28 A HN 0.877 nan 8.150 nan 0.000 0.494 29 Q N 0.734 120.497 119.800 -0.061 0.000 2.378 29 Q HA 0.122 4.464 4.340 0.004 0.000 0.216 29 Q C -0.127 175.584 176.000 -0.481 0.000 0.892 29 Q CA 0.970 56.625 55.803 -0.247 0.000 0.931 29 Q CB 0.429 28.992 28.738 -0.292 0.000 1.086 29 Q HN 0.854 nan 8.270 nan 0.000 0.528 30 H N 0.078 119.162 119.070 0.023 0.000 2.928 30 H HA 0.279 4.836 4.556 0.002 0.000 0.371 30 H C -0.782 174.665 175.328 0.197 0.000 1.186 30 H CA -0.818 55.252 56.048 0.037 0.000 1.134 30 H CB 1.434 31.105 29.762 -0.151 0.000 1.824 30 H HN -0.047 nan 8.280 nan 0.000 0.554 31 D N 0.748 121.337 120.400 0.314 0.000 2.382 31 D HA 0.056 4.699 4.640 0.004 0.000 0.240 31 D C -0.433 176.137 176.300 0.451 0.000 1.146 31 D CA 0.682 54.853 54.000 0.285 0.000 0.897 31 D CB 0.630 41.536 40.800 0.175 0.000 1.197 31 D HN 0.333 nan 8.370 nan 0.000 0.432 32 Y N 0.234 120.642 120.300 0.181 0.000 2.332 32 Y HA 0.244 4.798 4.550 0.007 0.000 0.325 32 Y C -0.920 175.010 175.900 0.051 0.000 1.054 32 Y CA -0.646 57.505 58.100 0.084 0.000 1.119 32 Y CB 1.489 39.891 38.460 -0.097 0.000 1.168 32 Y HN 0.140 nan 8.280 nan 0.000 0.439 33 T N 6.156 120.316 114.554 -0.656 0.000 2.733 33 T HA 0.620 4.972 4.350 0.004 0.000 0.294 33 T C 0.077 174.367 174.700 -0.683 0.000 0.956 33 T CA -0.218 61.597 62.100 -0.475 0.000 0.987 33 T CB 0.469 69.187 68.868 -0.250 0.000 0.920 33 T HN 0.845 nan 8.240 nan 0.000 0.470 34 A N 3.125 125.755 122.820 -0.318 0.000 2.565 34 A HA 0.317 4.639 4.320 0.004 0.000 0.237 34 A C 1.460 178.996 177.584 -0.080 0.000 1.053 34 A CA 0.094 52.072 52.037 -0.098 0.000 0.755 34 A CB -0.050 18.968 19.000 0.030 0.000 0.980 34 A HN 0.939 nan 8.150 nan 0.000 0.506 35 T N -1.474 113.086 114.554 0.009 0.000 3.085 35 T HA 0.402 4.754 4.350 0.004 0.000 0.264 35 T C -0.119 174.599 174.700 0.029 0.000 1.019 35 T CA 0.432 62.542 62.100 0.016 0.000 0.910 35 T CB -0.102 68.799 68.868 0.053 0.000 1.059 35 T HN 0.662 nan 8.240 nan 0.000 0.542 36 D N 0.010 120.433 120.400 0.040 0.000 2.694 36 D HA 0.267 4.909 4.640 0.004 0.000 0.260 36 D C 1.004 177.328 176.300 0.039 0.000 1.250 36 D CA 0.118 54.136 54.000 0.029 0.000 0.763 36 D CB 1.525 42.335 40.800 0.017 0.000 1.311 36 D HN -0.002 nan 8.370 nan 0.000 0.420 37 T N -2.021 112.550 114.554 0.028 0.000 2.985 37 T HA -0.072 4.280 4.350 0.004 0.000 0.266 37 T C 0.954 175.680 174.700 0.042 0.000 1.076 37 T CA 1.256 63.375 62.100 0.032 0.000 1.135 37 T CB -0.117 68.764 68.868 0.021 0.000 0.890 37 T HN 0.427 nan 8.240 nan 0.000 0.480 38 D N 0.943 121.367 120.400 0.038 0.000 2.349 38 D HA 0.037 4.679 4.640 0.004 0.000 0.224 38 D C 0.353 176.704 176.300 0.084 0.000 1.029 38 D CA -0.031 53.995 54.000 0.044 0.000 0.879 38 D CB -0.282 40.528 40.800 0.017 0.000 0.906 38 D HN 0.573 nan 8.370 nan 0.000 0.528 39 E N -0.178 120.099 120.200 0.128 0.000 2.202 39 E HA 0.415 4.767 4.350 0.004 0.000 0.272 39 E C -0.898 175.841 176.600 0.231 0.000 0.951 39 E CA -1.186 55.359 56.400 0.242 0.000 0.813 39 E CB 2.045 31.964 29.700 0.365 0.000 1.151 39 E HN -0.021 nan 8.360 nan 0.000 0.398 40 L N 2.340 123.743 121.223 0.300 0.000 2.326 40 L HA 0.159 4.501 4.340 0.004 0.000 0.278 40 L C -0.421 176.597 176.870 0.247 0.000 1.092 40 L CA -0.001 54.973 54.840 0.224 0.000 0.810 40 L CB 1.230 43.410 42.059 0.201 0.000 1.153 40 L HN 0.468 nan 8.230 nan 0.000 0.439 41 Q N 3.662 123.544 119.800 0.137 0.000 2.274 41 Q HA 0.634 4.976 4.340 0.004 0.000 0.256 41 Q C -1.687 174.361 176.000 0.080 0.000 0.927 41 Q CA -0.011 55.851 55.803 0.097 0.000 0.939 41 Q CB 0.933 29.694 28.738 0.039 0.000 1.201 41 Q HN 0.658 nan 8.270 nan 0.000 0.426 42 L N 2.979 124.265 121.223 0.105 0.000 2.301 42 L HA 0.671 5.013 4.340 0.004 0.000 0.264 42 L C -0.534 176.383 176.870 0.079 0.000 1.016 42 L CA -1.125 53.756 54.840 0.067 0.000 0.821 42 L CB 2.330 44.433 42.059 0.074 0.000 1.346 42 L HN 0.586 nan 8.230 nan 0.000 0.429 43 K N 0.545 120.977 120.400 0.053 0.000 2.375 43 K HA 0.677 5.000 4.320 0.004 0.000 0.249 43 K C -0.768 175.859 176.600 0.045 0.000 0.942 43 K CA -0.768 55.553 56.287 0.056 0.000 0.806 43 K CB 2.194 34.714 32.500 0.034 0.000 1.227 43 K HN 0.642 nan 8.250 nan 0.000 0.430 44 A N 0.990 123.839 122.820 0.049 0.000 2.567 44 A HA 0.385 4.707 4.320 0.004 0.000 0.240 44 A C 1.188 178.771 177.584 -0.002 0.000 1.053 44 A CA 1.394 53.439 52.037 0.014 0.000 0.755 44 A CB -0.842 18.154 19.000 -0.007 0.000 0.978 44 A HN 0.968 nan 8.150 nan 0.000 0.507 45 G N 2.023 110.815 108.800 -0.015 0.000 2.259 45 G HA2 -0.182 3.780 3.960 0.004 0.000 0.217 45 G HA3 -0.182 3.780 3.960 0.004 0.000 0.217 45 G C -0.005 174.889 174.900 -0.010 0.000 1.001 45 G CA 0.184 45.277 45.100 -0.012 0.000 0.627 45 G HN 0.806 nan 8.290 nan 0.000 0.501 46 D N 0.976 121.369 120.400 -0.013 0.000 2.455 46 D HA 0.423 5.065 4.640 0.004 0.000 0.241 46 D C 0.595 176.876 176.300 -0.033 0.000 1.138 46 D CA 0.231 54.218 54.000 -0.022 0.000 0.877 46 D CB 1.757 42.535 40.800 -0.037 0.000 1.187 46 D HN 0.206 nan 8.370 nan 0.000 0.451 47 V N 2.864 122.766 119.914 -0.020 0.000 2.481 47 V HA 0.309 4.431 4.120 0.004 0.000 0.286 47 V C 0.390 176.465 176.094 -0.032 0.000 1.042 47 V CA -0.585 61.709 62.300 -0.009 0.000 0.928 47 V CB 1.808 33.641 31.823 0.017 0.000 0.986 47 V HN 0.228 nan 8.190 nan 0.000 0.462 48 V N 5.928 125.815 119.914 -0.045 0.000 2.680 48 V HA 0.507 4.629 4.120 0.004 0.000 0.309 48 V C -0.372 175.735 176.094 0.022 0.000 1.052 48 V CA -0.704 61.548 62.300 -0.079 0.000 0.908 48 V CB 2.038 33.684 31.823 -0.295 0.000 1.001 48 V HN 0.628 nan 8.190 nan 0.000 0.431 49 L N 4.219 125.455 121.223 0.021 0.000 2.280 49 L HA 0.540 4.883 4.340 0.004 0.000 0.287 49 L C -0.435 176.440 176.870 0.007 0.000 1.023 49 L CA -0.669 54.221 54.840 0.084 0.000 0.819 49 L CB 1.534 43.567 42.059 -0.043 0.000 1.212 49 L HN 0.347 nan 8.230 nan 0.000 0.420 50 V N 5.100 124.946 119.914 -0.113 0.000 2.498 50 V HA 0.426 4.548 4.120 0.004 0.000 0.279 50 V C 0.319 176.190 176.094 -0.371 0.000 1.048 50 V CA -0.253 61.879 62.300 -0.280 0.000 0.967 50 V CB 1.357 32.819 31.823 -0.600 0.000 0.988 50 V HN 0.645 nan 8.190 nan 0.000 0.473 51 I N 2.726 123.128 120.570 -0.280 0.000 3.174 51 I HA 0.762 4.934 4.170 0.004 0.000 0.313 51 I C -2.920 173.057 176.117 -0.235 0.000 1.155 51 I CA -2.959 58.197 61.300 -0.240 0.000 0.977 51 I CB 2.391 40.285 38.000 -0.177 0.000 1.248 51 I HN 0.318 nan 8.210 nan 0.000 0.453 52 P HA 0.277 nan 4.420 nan 0.000 0.274 52 P C -1.088 176.156 177.300 -0.094 0.000 1.237 52 P CA 0.032 63.085 63.100 -0.078 0.000 0.793 52 P CB 0.319 32.003 31.700 -0.027 0.000 0.977 53 F N 0.610 120.527 119.950 -0.056 0.000 2.443 53 F HA 0.127 4.657 4.527 0.004 0.000 0.353 53 F C 1.900 177.681 175.800 -0.033 0.000 1.101 53 F CA 0.681 58.656 58.000 -0.042 0.000 1.226 53 F CB 0.558 39.533 39.000 -0.042 0.000 1.140 53 F HN 0.345 nan 8.300 nan 0.000 0.557 54 Q N 1.252 121.120 119.800 0.113 0.000 2.392 54 Q HA 0.017 4.359 4.340 0.004 0.000 0.203 54 Q C -0.347 175.700 176.000 0.078 0.000 0.917 54 Q CA 0.183 56.028 55.803 0.070 0.000 0.939 54 Q CB 0.158 28.913 28.738 0.029 0.000 1.063 54 Q HN 0.619 nan 8.270 nan 0.000 0.516 55 N N -0.848 117.923 118.700 0.118 0.000 2.500 55 N HA 0.185 4.927 4.740 0.004 0.000 0.291 55 N C -2.608 172.935 175.510 0.054 0.000 1.092 55 N CA -1.472 51.620 53.050 0.069 0.000 0.890 55 N CB 1.743 40.256 38.487 0.043 0.000 1.466 55 N HN -0.321 nan 8.380 nan 0.000 0.507 56 P HA 0.046 nan 4.420 nan 0.000 0.230 56 P C 0.863 178.081 177.300 -0.138 0.000 1.158 56 P CA 1.076 64.116 63.100 -0.101 0.000 0.769 56 P CB 0.231 31.888 31.700 -0.071 0.000 0.807 57 E N -0.097 120.053 120.200 -0.083 0.000 2.435 57 E HA -0.006 4.346 4.350 0.004 0.000 0.195 57 E C 1.762 178.302 176.600 -0.101 0.000 1.029 57 E CA 1.286 57.636 56.400 -0.085 0.000 0.865 57 E CB -1.327 28.341 29.700 -0.052 0.000 0.833 57 E HN 0.441 nan 8.360 nan 0.000 0.510 58 E N -0.109 120.035 120.200 -0.093 0.000 2.479 58 E HA 0.150 4.502 4.350 0.004 0.000 0.193 58 E C 1.155 177.632 176.600 -0.205 0.000 1.049 58 E CA 0.266 56.615 56.400 -0.084 0.000 0.870 58 E CB -0.176 29.544 29.700 0.032 0.000 0.944 58 E HN 0.614 nan 8.360 nan 0.000 0.492 59 Q N 1.147 120.689 119.800 -0.430 0.000 2.295 59 Q HA 0.256 4.598 4.340 0.004 0.000 0.259 59 Q C -1.347 174.390 176.000 -0.439 0.000 0.976 59 Q CA -0.421 54.873 55.803 -0.848 0.000 0.923 59 Q CB 0.646 28.740 28.738 -1.073 0.000 1.185 59 Q HN 0.192 nan 8.270 nan 0.000 0.410 60 D N 3.372 123.573 120.400 -0.332 0.000 2.256 60 D HA 0.147 4.789 4.640 0.004 0.000 0.246 60 D C -0.902 175.417 176.300 0.032 0.000 1.042 60 D CA -0.397 53.508 54.000 -0.158 0.000 0.841 60 D CB 1.374 41.996 40.800 -0.296 0.000 1.223 60 D HN 0.529 nan 8.370 nan 0.000 0.470 61 E N 0.398 120.624 120.200 0.044 0.000 2.465 61 E HA 0.268 4.620 4.350 0.004 0.000 0.260 61 E C 0.846 177.549 176.600 0.172 0.000 0.980 61 E CA 0.562 57.007 56.400 0.075 0.000 0.927 61 E CB 0.388 30.108 29.700 0.034 0.000 0.934 61 E HN 0.726 nan 8.360 nan 0.000 0.459 62 G N 3.388 112.243 108.800 0.093 0.000 2.175 62 G HA2 -0.248 3.714 3.960 0.004 0.000 0.244 62 G HA3 -0.248 3.714 3.960 0.004 0.000 0.244 62 G C -0.695 174.105 174.900 -0.167 0.000 0.982 62 G CA -0.040 45.051 45.100 -0.015 0.000 0.641 62 G HN 0.503 nan 8.290 nan 0.000 0.527 63 W N 0.004 121.257 121.300 -0.078 0.000 2.666 63 W HA 0.800 5.461 4.660 0.002 0.000 0.334 63 W C 0.268 176.730 176.519 -0.095 0.000 1.051 63 W CA -0.948 56.326 57.345 -0.118 0.000 1.224 63 W CB 1.233 30.670 29.460 -0.038 0.000 1.405 63 W HN 0.085 nan 8.180 nan 0.000 0.513 64 L N 2.993 124.052 121.223 -0.273 0.000 2.303 64 L HA 0.659 5.001 4.340 0.004 0.000 0.266 64 L C -0.399 176.104 176.870 -0.612 0.000 1.011 64 L CA -1.487 53.104 54.840 -0.416 0.000 0.818 64 L CB 1.564 43.166 42.059 -0.761 0.000 1.326 64 L HN 0.271 nan 8.230 nan 0.000 0.435 65 M N 0.727 119.959 119.600 -0.613 0.000 2.205 65 M HA 0.725 5.207 4.480 0.004 0.000 0.344 65 M C -0.426 175.779 176.300 -0.159 0.000 1.085 65 M CA -0.053 54.909 55.300 -0.563 0.000 1.001 65 M CB 1.408 33.379 32.600 -1.048 0.000 1.626 65 M HN 0.560 nan 8.290 nan 0.000 0.442 66 G N 2.193 111.065 108.800 0.119 0.000 2.721 66 G HA2 0.709 4.671 3.960 0.004 0.000 0.296 66 G HA3 0.709 4.671 3.960 0.004 0.000 0.296 66 G C -2.205 172.731 174.900 0.060 0.000 1.383 66 G CA -0.613 44.583 45.100 0.159 0.000 0.788 66 G HN 0.891 nan 8.290 nan 0.000 0.500 67 V N -0.002 119.915 119.914 0.005 0.000 2.686 67 V HA 0.577 4.700 4.120 0.004 0.000 0.306 67 V C -0.458 175.638 176.094 0.002 0.000 1.065 67 V CA -0.991 61.313 62.300 0.007 0.000 0.894 67 V CB 1.652 33.476 31.823 0.002 0.000 1.004 67 V HN 0.753 nan 8.190 nan 0.000 0.424 68 K N 3.924 124.333 120.400 0.016 0.000 2.436 68 K HA 0.094 4.416 4.320 0.004 0.000 0.275 68 K C 1.048 177.683 176.600 0.058 0.000 0.999 68 K CA 0.389 56.679 56.287 0.005 0.000 0.980 68 K CB 0.886 33.391 32.500 0.008 0.000 0.919 68 K HN 0.863 nan 8.250 nan 0.000 0.484 69 E N 1.489 121.717 120.200 0.047 0.000 2.118 69 E HA -0.239 4.114 4.350 0.004 0.000 0.195 69 E C 1.784 178.457 176.600 0.121 0.000 0.992 69 E CA 1.387 57.842 56.400 0.092 0.000 0.804 69 E CB 0.135 29.870 29.700 0.059 0.000 0.741 69 E HN 0.603 nan 8.360 nan 0.000 0.458 70 S N 0.290 116.034 115.700 0.074 0.000 2.353 70 S HA -0.197 4.276 4.470 0.004 0.000 0.222 70 S C 1.489 176.130 174.600 0.068 0.000 1.035 70 S CA 1.735 59.969 58.200 0.058 0.000 1.025 70 S CB -0.375 62.846 63.200 0.036 0.000 0.902 70 S HN 0.331 nan 8.310 nan 0.000 0.440 71 D N 0.385 120.835 120.400 0.083 0.000 2.104 71 D HA -0.132 4.510 4.640 0.004 0.000 0.194 71 D C 1.562 177.931 176.300 0.114 0.000 0.994 71 D CA 0.961 55.014 54.000 0.089 0.000 0.830 71 D CB -0.592 40.266 40.800 0.097 0.000 0.959 71 D HN 0.624 nan 8.370 nan 0.000 0.452 72 W N 1.638 122.905 121.300 -0.055 0.000 2.335 72 W HA -0.199 4.462 4.660 0.002 0.000 0.311 72 W C 1.454 177.880 176.519 -0.155 0.000 1.213 72 W CA 0.871 58.153 57.345 -0.103 0.000 1.274 72 W CB -0.169 29.229 29.460 -0.103 0.000 1.148 72 W HN -0.064 nan 8.180 nan 0.000 0.498 73 N N 0.548 119.190 118.700 -0.097 0.000 2.364 73 N HA -0.159 4.583 4.740 0.004 0.000 0.183 73 N C 1.270 176.715 175.510 -0.108 0.000 1.022 73 N CA 1.350 54.300 53.050 -0.165 0.000 0.883 73 N CB -0.501 37.980 38.487 -0.009 0.000 0.965 73 N HN 0.491 nan 8.380 nan 0.000 0.438 74 Q N -0.428 119.336 119.800 -0.060 0.000 2.246 74 Q HA 0.132 4.475 4.340 0.004 0.000 0.202 74 Q C -0.618 175.418 176.000 0.060 0.000 0.883 74 Q CA -0.176 55.641 55.803 0.024 0.000 0.952 74 Q CB 0.125 28.873 28.738 0.018 0.000 1.078 74 Q HN 0.411 nan 8.270 nan 0.000 0.493 75 H N 0.328 119.253 119.070 -0.241 0.000 2.690 75 H HA -0.161 4.397 4.556 0.003 0.000 0.309 75 H C -0.473 174.773 175.328 -0.138 0.000 1.138 75 H CA 0.604 56.491 56.048 -0.269 0.000 1.142 75 H CB -1.217 28.403 29.762 -0.237 0.000 1.410 75 H HN 0.351 nan 8.280 nan 0.000 0.409 76 K N 1.512 121.911 120.400 -0.001 0.000 2.276 76 K HA 0.165 4.487 4.320 0.004 0.000 0.259 76 K C 0.687 177.315 176.600 0.046 0.000 1.001 76 K CA -0.225 56.081 56.287 0.031 0.000 0.927 76 K CB 1.010 33.536 32.500 0.044 0.000 0.969 76 K HN 0.298 nan 8.250 nan 0.000 0.490 77 E N 1.377 121.609 120.200 0.053 0.000 2.360 77 E HA -0.067 4.285 4.350 0.004 0.000 0.269 77 E C 0.817 177.477 176.600 0.100 0.000 1.022 77 E CA -0.290 56.152 56.400 0.070 0.000 0.887 77 E CB 0.681 30.411 29.700 0.051 0.000 0.990 77 E HN 0.350 nan 8.360 nan 0.000 0.426 78 L N 4.637 125.944 121.223 0.140 0.000 2.017 78 L HA -0.224 4.118 4.340 0.004 0.000 0.208 78 L C 2.442 179.362 176.870 0.083 0.000 1.073 78 L CA 2.775 57.706 54.840 0.152 0.000 0.745 78 L CB -0.801 41.369 42.059 0.185 0.000 0.894 78 L HN 0.797 nan 8.230 nan 0.000 0.432 79 E N -0.289 119.950 120.200 0.064 0.000 2.160 79 E HA -0.232 4.120 4.350 0.004 0.000 0.195 79 E C 1.922 178.546 176.600 0.040 0.000 0.991 79 E CA 1.703 58.129 56.400 0.042 0.000 0.810 79 E CB -0.727 28.995 29.700 0.035 0.000 0.742 79 E HN 0.499 nan 8.360 nan 0.000 0.466 80 K N -0.465 119.963 120.400 0.047 0.000 2.400 80 K HA 0.063 4.385 4.320 0.004 0.000 0.194 80 K C 2.097 178.726 176.600 0.047 0.000 1.033 80 K CA 1.065 57.377 56.287 0.042 0.000 1.021 80 K CB -0.406 32.117 32.500 0.039 0.000 0.808 80 K HN 0.745 nan 8.250 nan 0.000 0.505 81 C N 0.244 119.580 119.300 0.059 0.000 3.403 81 C HA 0.315 4.777 4.460 0.004 0.000 0.317 81 C C 1.090 176.115 174.990 0.059 0.000 1.346 81 C CA -0.812 58.243 59.018 0.062 0.000 1.743 81 C CB -0.493 27.293 27.740 0.076 0.000 2.308 81 C HN 0.279 nan 8.230 nan 0.000 0.675 82 R N 1.832 122.362 120.500 0.049 0.000 2.707 82 R HA 0.624 4.966 4.340 0.004 0.000 0.270 82 R C 0.167 176.494 176.300 0.044 0.000 1.083 82 R CA 0.832 56.953 56.100 0.034 0.000 1.182 82 R CB 0.191 30.490 30.300 -0.002 0.000 1.084 82 R HN 0.469 nan 8.270 nan 0.000 0.528 83 G N -0.068 108.770 108.800 0.063 0.000 2.506 83 G HA2 0.395 4.357 3.960 0.004 0.000 0.292 83 G HA3 0.395 4.357 3.960 0.004 0.000 0.292 83 G C -1.094 173.898 174.900 0.153 0.000 1.425 83 G CA -0.469 44.690 45.100 0.098 0.000 0.788 83 G HN 0.730 nan 8.290 nan 0.000 0.490 84 V N -1.286 118.737 119.914 0.181 0.000 2.716 84 V HA 0.970 5.092 4.120 0.004 0.000 0.304 84 V C -0.358 176.018 176.094 0.469 0.000 1.053 84 V CA -0.923 61.514 62.300 0.228 0.000 0.984 84 V CB 0.772 32.736 31.823 0.235 0.000 1.021 84 V HN 1.472 nan 8.190 nan 0.000 0.467 85 F N 0.613 120.710 119.950 0.246 0.000 2.668 85 F HA 0.929 5.459 4.527 0.005 0.000 0.309 85 F C -3.289 172.149 175.800 -0.603 0.000 1.117 85 F CA -2.997 54.887 58.000 -0.194 0.000 0.951 85 F CB 1.175 40.066 39.000 -0.182 0.000 1.323 85 F HN 0.325 nan 8.300 nan 0.000 0.451 86 P HA 0.217 nan 4.420 nan 0.000 0.282 86 P C 0.086 177.132 177.300 -0.422 0.000 1.274 86 P CA -0.078 62.300 63.100 -1.204 0.000 0.770 86 P CB 1.287 32.145 31.700 -1.403 0.000 0.867 87 E N 3.957 123.949 120.200 -0.347 0.000 2.130 87 E HA -0.302 4.050 4.350 0.004 0.000 0.196 87 E C 1.151 177.790 176.600 0.065 0.000 0.998 87 E CA 1.756 58.113 56.400 -0.071 0.000 0.806 87 E CB -1.076 28.586 29.700 -0.063 0.000 0.738 87 E HN 0.387 nan 8.360 nan 0.000 0.459 88 N N 0.067 118.801 118.700 0.056 0.000 2.449 88 N HA -0.080 4.662 4.740 0.004 0.000 0.191 88 N C 0.298 175.935 175.510 0.210 0.000 1.161 88 N CA 0.198 53.313 53.050 0.109 0.000 0.863 88 N CB -0.274 38.241 38.487 0.048 0.000 0.980 88 N HN 0.158 nan 8.380 nan 0.000 0.458 89 F N 1.356 121.304 119.950 -0.004 0.000 2.797 89 F HA 0.154 4.682 4.527 0.002 0.000 0.302 89 F C 1.384 177.225 175.800 0.069 0.000 1.130 89 F CA 0.065 58.109 58.000 0.074 0.000 1.387 89 F CB -0.184 38.843 39.000 0.044 0.000 1.107 89 F HN 0.052 nan 8.300 nan 0.000 0.577 90 T N -2.172 112.514 114.554 0.219 0.000 2.888 90 T HA 0.688 5.040 4.350 0.004 0.000 0.288 90 T C -0.746 174.006 174.700 0.086 0.000 1.063 90 T CA -0.875 61.309 62.100 0.140 0.000 1.010 90 T CB 2.775 71.765 68.868 0.203 0.000 1.214 90 T HN 0.193 nan 8.240 nan 0.000 0.533 91 E N -0.111 120.123 120.200 0.056 0.000 2.356 91 E HA 0.495 4.847 4.350 0.004 0.000 0.275 91 E C -0.789 175.828 176.600 0.029 0.000 0.904 91 E CA -1.248 55.166 56.400 0.023 0.000 0.757 91 E CB 1.659 31.354 29.700 -0.007 0.000 1.232 91 E HN 0.500 nan 8.360 nan 0.000 0.442 92 R N 1.311 121.803 120.500 -0.014 0.000 2.570 92 R HA 0.175 4.517 4.340 0.004 0.000 0.277 92 R C 0.154 176.457 176.300 0.004 0.000 1.039 92 R CA 0.310 56.394 56.100 -0.028 0.000 1.065 92 R CB 0.816 31.020 30.300 -0.159 0.000 0.964 92 R HN 0.534 nan 8.270 nan 0.000 0.428 93 V N 0.220 120.163 119.914 0.048 0.000 3.145 93 V HA 0.545 4.668 4.120 0.004 0.000 0.311 93 V C -0.836 175.295 176.094 0.062 0.000 1.238 93 V CA -0.828 61.498 62.300 0.044 0.000 1.066 93 V CB 1.499 33.350 31.823 0.047 0.000 1.144 93 V HN 1.001 nan 8.190 nan 0.000 0.465 94 Q N 0.000 119.833 119.800 0.055 0.000 2.315 94 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 94 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 94 Q CB 0.000 28.788 28.738 0.083 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481