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 1tvx_1_B DATA FIRST_RESID 16 DATA SEQUENCE DSDLYAELRc LcIKTTSGIH PKNIQSLEVI GKGTHcNQVE VIATLKDGRK DATA SEQUENCE IcLDPDAPRI KKIVQKKLAG D 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 16 D HA 0.000 nan 4.640 nan 0.000 0.000 16 D C 0.000 176.304 176.300 0.007 0.000 0.000 16 D CA 0.000 54.001 54.000 0.002 0.000 0.000 16 D CB 0.000 40.800 40.800 -0.001 0.000 0.000 17 S N 0.821 116.527 115.700 0.011 0.000 2.539 17 S HA 0.288 4.760 4.470 0.002 0.000 0.235 17 S C -0.792 173.822 174.600 0.022 0.000 1.326 17 S CA -0.466 57.744 58.200 0.017 0.000 1.183 17 S CB 0.823 64.033 63.200 0.017 0.000 1.073 17 S HN 0.055 nan 8.310 nan 0.000 0.480 18 D N 2.817 123.231 120.400 0.022 0.000 2.548 18 D HA 0.068 4.709 4.640 0.002 0.000 0.231 18 D C 0.314 176.640 176.300 0.043 0.000 1.142 18 D CA 0.795 54.810 54.000 0.024 0.000 0.866 18 D CB 0.434 41.244 40.800 0.017 0.000 1.190 18 D HN 0.467 nan 8.370 nan 0.000 0.469 19 L N 1.950 123.198 121.223 0.042 0.000 2.439 19 L HA 0.202 4.544 4.340 0.002 0.000 0.261 19 L C 0.288 177.212 176.870 0.091 0.000 1.153 19 L CA -0.896 53.985 54.840 0.069 0.000 0.808 19 L CB 0.308 42.400 42.059 0.055 0.000 1.126 19 L HN 0.397 nan 8.230 nan 0.000 0.460 20 Y N 2.139 122.443 120.300 0.006 0.000 2.620 20 Y HA 0.164 4.716 4.550 0.004 0.000 0.330 20 Y C 0.913 176.817 175.900 0.006 0.000 1.186 20 Y CA 0.382 58.485 58.100 0.006 0.000 1.467 20 Y CB 0.456 38.919 38.460 0.004 0.000 1.262 20 Y HN 0.735 nan 8.280 nan 0.000 0.550 21 A N 3.399 125.815 122.820 -0.674 0.000 2.847 21 A HA -0.315 4.006 4.320 0.002 0.000 0.263 21 A C 0.583 178.057 177.584 -0.183 0.000 1.391 21 A CA 1.034 52.794 52.037 -0.462 0.000 0.866 21 A CB -2.403 16.362 19.000 -0.391 0.000 1.057 21 A HN 0.831 nan 8.150 nan 0.000 0.673 22 E N -0.770 119.359 120.200 -0.119 0.000 2.373 22 E HA 0.399 4.750 4.350 0.002 0.000 0.267 22 E C -0.287 176.286 176.600 -0.045 0.000 1.032 22 E CA -0.495 55.875 56.400 -0.049 0.000 0.889 22 E CB 0.377 30.067 29.700 -0.016 0.000 0.984 22 E HN 0.820 nan 8.360 nan 0.000 0.425 23 L N 5.303 126.515 121.223 -0.019 0.000 2.298 23 L HA 0.364 4.705 4.340 0.002 0.000 0.284 23 L C -0.150 176.736 176.870 0.027 0.000 1.013 23 L CA -0.059 54.777 54.840 -0.007 0.000 0.824 23 L CB 0.900 42.954 42.059 -0.008 0.000 1.221 23 L HN 0.614 nan 8.230 nan 0.000 0.418 24 R N 2.545 123.060 120.500 0.025 0.000 2.261 24 R HA 0.496 4.837 4.340 0.002 0.000 0.116 24 R C -0.234 176.096 176.300 0.049 0.000 1.533 24 R CA -0.595 55.530 56.100 0.042 0.000 1.423 24 R CB -0.347 29.959 30.300 0.009 0.000 1.225 24 R HN 0.532 nan 8.270 nan 0.000 0.476 25 c N 2.098 120.707 118.600 0.015 0.000 2.657 25 c HA 0.063 4.634 4.570 0.002 0.000 0.420 25 c C 1.779 175.880 174.090 0.018 0.000 1.323 25 c CA -0.342 55.996 56.329 0.015 0.000 1.894 25 c CB -0.222 42.282 42.510 -0.011 0.000 2.681 25 c HN 0.433 nan 8.230 nan 0.000 0.613 26 L N 2.180 123.419 121.223 0.026 0.000 2.408 26 L HA 0.168 4.509 4.340 0.002 0.000 0.215 26 L C 0.825 177.701 176.870 0.010 0.000 1.081 26 L CA 1.108 55.959 54.840 0.018 0.000 0.840 26 L CB -0.381 41.692 42.059 0.024 0.000 1.002 26 L HN 0.711 nan 8.230 nan 0.000 0.468 27 c N 0.407 119.013 118.600 0.009 0.000 2.437 27 c HA 0.406 4.978 4.570 0.002 0.000 0.307 27 c C 1.640 175.730 174.090 0.001 0.000 1.093 27 c CA -0.799 55.533 56.329 0.005 0.000 1.463 27 c CB 0.184 42.698 42.510 0.007 0.000 1.926 27 c HN 0.195 nan 8.230 nan 0.000 0.420 28 I N 1.268 121.838 120.570 -0.001 0.000 2.867 28 I HA 0.096 4.268 4.170 0.002 0.000 0.265 28 I C 1.289 177.404 176.117 -0.002 0.000 1.162 28 I CA 0.988 62.287 61.300 -0.003 0.000 1.471 28 I CB -0.365 37.633 38.000 -0.004 0.000 1.123 28 I HN 0.555 nan 8.210 nan 0.000 0.440 29 K N 2.434 122.833 120.400 -0.001 0.000 2.183 29 K HA 0.336 4.657 4.320 0.002 0.000 0.274 29 K C -0.465 176.136 176.600 0.001 0.000 1.009 29 K CA -0.025 56.262 56.287 -0.000 0.000 0.888 29 K CB 1.139 33.639 32.500 0.000 0.000 1.078 29 K HN 0.188 nan 8.250 nan 0.000 0.459 30 T N -0.562 113.992 114.554 0.001 0.000 2.883 30 T HA 0.445 4.796 4.350 0.002 0.000 0.296 30 T C -0.630 174.071 174.700 0.001 0.000 1.117 30 T CA -0.757 61.344 62.100 0.001 0.000 1.006 30 T CB 1.880 70.748 68.868 0.001 0.000 1.191 30 T HN 0.473 nan 8.240 nan 0.000 0.508 31 T N -0.529 114.026 114.554 0.002 0.000 2.883 31 T HA 0.615 4.966 4.350 0.002 0.000 0.301 31 T C 0.379 175.079 174.700 0.000 0.000 1.158 31 T CA -0.057 62.044 62.100 0.002 0.000 1.007 31 T CB 1.572 70.442 68.868 0.004 0.000 1.186 31 T HN 1.019 nan 8.240 nan 0.000 0.499 32 S N 0.540 116.239 115.700 -0.001 0.000 2.629 32 S HA 0.328 4.799 4.470 0.002 0.000 0.236 32 S C 1.021 175.617 174.600 -0.006 0.000 1.010 32 S CA -0.032 58.165 58.200 -0.005 0.000 0.981 32 S CB 0.400 63.596 63.200 -0.007 0.000 0.919 32 S HN 0.894 nan 8.310 nan 0.000 0.514 33 G N 2.392 111.192 108.800 -0.000 0.000 3.515 33 G HA2 0.564 4.525 3.960 0.002 0.000 0.288 33 G HA3 0.564 4.525 3.960 0.002 0.000 0.288 33 G C -0.500 174.408 174.900 0.014 0.000 1.012 33 G CA -0.520 44.582 45.100 0.004 0.000 1.689 33 G HN 0.392 nan 8.290 nan 0.000 0.572 34 I N -1.261 119.316 120.570 0.011 0.000 2.934 34 I HA 0.465 4.637 4.170 0.002 0.000 0.306 34 I C -0.462 175.676 176.117 0.035 0.000 1.110 34 I CA -1.925 59.394 61.300 0.033 0.000 1.019 34 I CB 1.779 39.794 38.000 0.024 0.000 1.227 34 I HN 0.160 nan 8.210 nan 0.000 0.434 35 H N 5.440 124.510 119.070 0.000 0.000 2.488 35 H HA 0.379 4.935 4.556 -0.001 0.000 0.322 35 H C -2.009 173.319 175.328 0.000 0.000 1.078 35 H CA -2.098 53.950 56.048 0.000 0.000 1.260 35 H CB 2.321 32.083 29.762 -0.000 0.000 1.425 35 H HN 0.427 nan 8.280 nan 0.000 0.471 36 P HA -0.156 nan 4.420 nan 0.000 0.219 36 P C 1.160 178.557 177.300 0.163 0.000 1.146 36 P CA 0.839 63.960 63.100 0.035 0.000 0.808 36 P CB 0.544 32.209 31.700 -0.059 0.000 0.779 37 K N -0.311 120.336 120.400 0.411 0.000 2.360 37 K HA -0.039 4.282 4.320 0.002 0.000 0.201 37 K C 1.301 177.961 176.600 0.101 0.000 1.046 37 K CA 0.676 57.094 56.287 0.218 0.000 0.945 37 K CB -0.344 32.233 32.500 0.128 0.000 0.750 37 K HN 0.178 nan 8.250 nan 0.000 0.464 38 N N 0.342 119.112 118.700 0.116 0.000 2.336 38 N HA 0.071 4.812 4.740 0.002 0.000 0.189 38 N C 0.325 175.861 175.510 0.043 0.000 1.113 38 N CA 0.195 53.275 53.050 0.049 0.000 0.858 38 N CB 0.513 39.028 38.487 0.046 0.000 0.970 38 N HN 0.155 nan 8.380 nan 0.000 0.471 39 I N 1.041 121.642 120.570 0.051 0.000 2.342 39 I HA 0.066 4.237 4.170 0.002 0.000 0.291 39 I C 1.586 177.717 176.117 0.024 0.000 1.010 39 I CA -0.185 61.135 61.300 0.033 0.000 1.308 39 I CB 1.859 39.877 38.000 0.030 0.000 1.400 39 I HN 0.012 nan 8.210 nan 0.000 0.488 40 Q N 4.937 124.747 119.800 0.016 0.000 2.134 40 Q HA 0.013 4.355 4.340 0.002 0.000 0.195 40 Q C 0.319 176.325 176.000 0.010 0.000 0.958 40 Q CA 0.772 56.582 55.803 0.012 0.000 0.840 40 Q CB 0.551 29.294 28.738 0.008 0.000 0.918 40 Q HN 0.827 nan 8.270 nan 0.000 0.467 41 S N -1.216 114.489 115.700 0.009 0.000 2.638 41 S HA 0.672 5.143 4.470 0.002 0.000 0.274 41 S C -1.046 173.558 174.600 0.007 0.000 1.157 41 S CA -1.021 57.183 58.200 0.007 0.000 0.826 41 S CB 1.526 64.728 63.200 0.004 0.000 1.139 41 S HN 0.217 nan 8.310 nan 0.000 0.474 42 L N 0.636 121.862 121.223 0.005 0.000 2.422 42 L HA 0.672 5.014 4.340 0.002 0.000 0.264 42 L C -0.806 176.067 176.870 0.004 0.000 0.984 42 L CA -0.389 54.454 54.840 0.005 0.000 0.819 42 L CB 2.241 44.303 42.059 0.005 0.000 1.330 42 L HN 0.937 nan 8.230 nan 0.000 0.410 43 E N 2.038 122.241 120.200 0.005 0.000 2.224 43 E HA 0.560 4.911 4.350 0.002 0.000 0.265 43 E C -1.822 174.783 176.600 0.008 0.000 0.878 43 E CA -0.635 55.768 56.400 0.004 0.000 0.759 43 E CB 2.265 31.966 29.700 0.002 0.000 1.164 43 E HN 0.297 nan 8.360 nan 0.000 0.414 44 V N 6.479 126.399 119.914 0.009 0.000 2.357 44 V HA 0.378 4.500 4.120 0.002 0.000 0.284 44 V C -0.128 175.979 176.094 0.022 0.000 1.018 44 V CA -0.558 61.751 62.300 0.015 0.000 0.841 44 V CB 1.107 32.937 31.823 0.012 0.000 0.991 44 V HN 0.653 nan 8.190 nan 0.000 0.437 45 I N 4.577 125.169 120.570 0.037 0.000 2.328 45 I HA 0.494 4.665 4.170 0.002 0.000 0.287 45 I C 1.101 177.271 176.117 0.089 0.000 1.012 45 I CA -0.221 61.116 61.300 0.062 0.000 1.195 45 I CB 1.433 39.483 38.000 0.084 0.000 1.350 45 I HN 0.686 nan 8.210 nan 0.000 0.464 46 G N 5.301 114.152 108.800 0.084 0.000 2.634 46 G HA2 0.236 4.197 3.960 0.002 0.000 0.255 46 G HA3 0.236 4.197 3.960 0.002 0.000 0.255 46 G C -0.075 174.885 174.900 0.101 0.000 1.205 46 G CA -0.594 44.551 45.100 0.074 0.000 0.884 46 G HN 0.558 nan 8.290 nan 0.000 0.549 47 K N -0.465 119.952 120.400 0.029 0.000 2.397 47 K HA 0.452 4.774 4.320 0.002 0.000 0.265 47 K C 0.640 177.231 176.600 -0.014 0.000 0.982 47 K CA 1.012 57.272 56.287 -0.044 0.000 0.931 47 K CB 0.618 33.091 32.500 -0.045 0.000 0.943 47 K HN 0.749 nan 8.250 nan 0.000 0.501 48 G N -0.781 107.918 108.800 -0.168 0.000 2.428 48 G HA2 0.071 4.032 3.960 0.002 0.000 0.304 48 G HA3 0.071 4.032 3.960 0.002 0.000 0.304 48 G C 0.409 175.243 174.900 -0.109 0.000 1.303 48 G CA -0.193 44.893 45.100 -0.024 0.000 0.825 48 G HN 0.478 nan 8.290 nan 0.000 0.484 49 T N -1.659 112.934 114.554 0.066 0.000 3.007 49 T HA -0.107 4.245 4.350 0.002 0.000 0.270 49 T C 1.750 176.470 174.700 0.033 0.000 1.107 49 T CA 2.162 64.285 62.100 0.038 0.000 1.118 49 T CB -0.488 68.420 68.868 0.067 0.000 0.889 49 T HN 0.782 nan 8.240 nan 0.000 0.506 50 H N -0.646 118.423 119.070 -0.003 0.000 2.525 50 H HA 0.362 4.919 4.556 0.001 0.000 0.275 50 H C 0.790 176.115 175.328 -0.005 0.000 0.984 50 H CA 0.102 56.148 56.048 -0.005 0.000 1.264 50 H CB -0.616 29.142 29.762 -0.005 0.000 1.432 50 H HN 0.493 nan 8.280 nan 0.000 0.549 51 c N 1.551 119.772 118.600 -0.632 0.000 3.178 51 c HA 0.230 4.801 4.570 0.002 0.000 0.428 51 c C -0.637 173.234 174.090 -0.366 0.000 0.967 51 c CA -0.878 55.212 56.329 -0.399 0.000 1.205 51 c CB 0.598 42.932 42.510 -0.293 0.000 1.584 51 c HN 0.491 nan 8.230 nan 0.000 0.591 52 N N 3.520 122.109 118.700 -0.185 0.000 2.597 52 N HA 0.255 4.996 4.740 0.002 0.000 0.269 52 N C -0.298 175.160 175.510 -0.087 0.000 1.204 52 N CA 0.270 53.243 53.050 -0.128 0.000 0.947 52 N CB 0.079 38.516 38.487 -0.083 0.000 1.258 52 N HN 0.891 nan 8.380 nan 0.000 0.508 53 Q N -1.712 118.033 119.800 -0.091 0.000 2.426 53 Q HA 0.304 4.646 4.340 0.002 0.000 0.278 53 Q C -1.473 174.506 176.000 -0.036 0.000 1.007 53 Q CA -0.892 54.882 55.803 -0.049 0.000 0.850 53 Q CB 0.823 29.539 28.738 -0.036 0.000 1.427 53 Q HN -0.196 nan 8.270 nan 0.000 0.391 54 V N 1.866 121.772 119.914 -0.014 0.000 2.715 54 V HA 0.211 4.333 4.120 0.002 0.000 0.299 54 V C -0.083 176.017 176.094 0.011 0.000 1.054 54 V CA 0.255 62.559 62.300 0.006 0.000 1.077 54 V CB 0.977 32.804 31.823 0.007 0.000 0.972 54 V HN 0.737 nan 8.190 nan 0.000 0.484 55 E N 2.801 123.017 120.200 0.027 0.000 2.272 55 E HA 0.593 4.944 4.350 0.002 0.000 0.269 55 E C -1.635 174.980 176.600 0.024 0.000 0.877 55 E CA -0.664 55.751 56.400 0.025 0.000 0.755 55 E CB 2.657 32.378 29.700 0.035 0.000 1.192 55 E HN 0.397 nan 8.360 nan 0.000 0.422 56 V N 4.171 124.094 119.914 0.015 0.000 2.448 56 V HA 0.397 4.519 4.120 0.002 0.000 0.295 56 V C -0.512 175.588 176.094 0.011 0.000 1.025 56 V CA -0.779 61.529 62.300 0.012 0.000 0.859 56 V CB 1.461 33.289 31.823 0.008 0.000 0.988 56 V HN 0.553 nan 8.190 nan 0.000 0.431 57 I N 3.986 124.562 120.570 0.010 0.000 2.418 57 I HA 0.645 4.817 4.170 0.002 0.000 0.287 57 I C 0.306 176.427 176.117 0.007 0.000 1.008 57 I CA -0.608 60.697 61.300 0.009 0.000 1.104 57 I CB 1.602 39.607 38.000 0.008 0.000 1.264 57 I HN 0.665 nan 8.210 nan 0.000 0.438 58 A N 4.866 127.690 122.820 0.008 0.000 2.276 58 A HA 0.668 4.990 4.320 0.002 0.000 0.316 58 A C 0.146 177.735 177.584 0.009 0.000 1.229 58 A CA -0.343 51.699 52.037 0.009 0.000 0.851 58 A CB 0.347 19.354 19.000 0.011 0.000 1.165 58 A HN 0.671 nan 8.150 nan 0.000 0.513 59 T N 4.095 118.654 114.554 0.008 0.000 2.743 59 T HA 0.408 4.759 4.350 0.002 0.000 0.293 59 T C 0.121 174.827 174.700 0.010 0.000 0.945 59 T CA -0.183 61.921 62.100 0.007 0.000 1.030 59 T CB 0.129 68.999 68.868 0.005 0.000 0.912 59 T HN 0.383 nan 8.240 nan 0.000 0.483 60 L N 3.498 124.726 121.223 0.010 0.000 2.453 60 L HA 0.333 4.674 4.340 0.002 0.000 0.261 60 L C 1.766 178.641 176.870 0.008 0.000 1.179 60 L CA 0.167 55.013 54.840 0.011 0.000 0.813 60 L CB 0.290 42.355 42.059 0.010 0.000 1.110 60 L HN 0.624 nan 8.230 nan 0.000 0.466 61 K N 0.492 120.897 120.400 0.008 0.000 2.218 61 K HA -0.203 4.118 4.320 0.002 0.000 0.205 61 K C 0.839 177.440 176.600 0.002 0.000 1.046 61 K CA 1.741 58.030 56.287 0.004 0.000 0.933 61 K CB -0.086 32.416 32.500 0.002 0.000 0.728 61 K HN 0.767 nan 8.250 nan 0.000 0.454 62 D N -1.609 118.792 120.400 0.001 0.000 2.340 62 D HA 0.031 4.673 4.640 0.002 0.000 0.220 62 D C 1.120 177.420 176.300 0.001 0.000 1.039 62 D CA 0.751 54.752 54.000 0.000 0.000 0.866 62 D CB 0.465 41.264 40.800 -0.001 0.000 0.913 62 D HN 0.239 nan 8.370 nan 0.000 0.523 63 G N -0.125 108.676 108.800 0.002 0.000 2.259 63 G HA2 -0.284 3.677 3.960 0.002 0.000 0.217 63 G HA3 -0.284 3.677 3.960 0.002 0.000 0.217 63 G C 0.411 175.312 174.900 0.002 0.000 1.001 63 G CA -0.228 44.873 45.100 0.002 0.000 0.627 63 G HN 0.408 nan 8.290 nan 0.000 0.501 64 R N 0.867 121.369 120.500 0.003 0.000 2.694 64 R HA 0.529 4.871 4.340 0.002 0.000 0.268 64 R C 0.064 176.367 176.300 0.005 0.000 1.061 64 R CA 0.409 56.511 56.100 0.003 0.000 1.133 64 R CB 0.393 30.695 30.300 0.003 0.000 1.020 64 R HN 0.263 nan 8.270 nan 0.000 0.475 65 K N 1.844 122.247 120.400 0.004 0.000 2.316 65 K HA 0.470 4.791 4.320 0.002 0.000 0.251 65 K C -0.866 175.738 176.600 0.006 0.000 0.934 65 K CA -0.817 55.473 56.287 0.005 0.000 0.802 65 K CB 2.018 34.520 32.500 0.004 0.000 1.171 65 K HN 0.439 nan 8.250 nan 0.000 0.426 66 I N -0.900 119.674 120.570 0.007 0.000 2.647 66 I HA 0.358 4.529 4.170 0.002 0.000 0.295 66 I C -1.109 175.012 176.117 0.007 0.000 1.078 66 I CA -0.475 60.830 61.300 0.008 0.000 1.048 66 I CB 1.656 39.661 38.000 0.009 0.000 1.239 66 I HN 0.612 nan 8.210 nan 0.000 0.421 67 c N 7.370 125.974 118.600 0.006 0.000 2.555 67 c HA 0.511 5.083 4.570 0.002 0.000 0.385 67 c C 0.357 174.450 174.090 0.005 0.000 1.296 67 c CA -0.427 55.906 56.329 0.006 0.000 1.757 67 c CB -1.347 41.166 42.510 0.005 0.000 2.445 67 c HN 0.578 nan 8.230 nan 0.000 0.571 68 L N 2.947 124.173 121.223 0.005 0.000 2.344 68 L HA 0.423 4.764 4.340 0.002 0.000 0.272 68 L C 0.196 177.068 176.870 0.002 0.000 1.035 68 L CA -0.431 54.411 54.840 0.003 0.000 0.807 68 L CB 0.822 42.882 42.059 0.003 0.000 1.237 68 L HN 0.496 nan 8.230 nan 0.000 0.442 69 D N 3.108 123.508 120.400 0.000 0.000 2.336 69 D HA 0.115 4.756 4.640 0.002 0.000 0.249 69 D C -1.530 174.769 176.300 -0.001 0.000 1.213 69 D CA -1.986 52.014 54.000 -0.001 0.000 0.870 69 D CB 1.405 42.204 40.800 -0.002 0.000 1.076 69 D HN 0.217 nan 8.370 nan 0.000 0.483 70 P HA -0.084 nan 4.420 nan 0.000 0.220 70 P C 0.275 177.574 177.300 -0.002 0.000 1.148 70 P CA 0.735 63.835 63.100 -0.000 0.000 0.803 70 P CB 0.536 32.237 31.700 0.002 0.000 0.782 71 D N -0.053 120.345 120.400 -0.003 0.000 2.340 71 D HA 0.112 4.753 4.640 0.002 0.000 0.220 71 D C 0.871 177.168 176.300 -0.005 0.000 1.039 71 D CA 0.208 54.205 54.000 -0.004 0.000 0.866 71 D CB -0.013 40.785 40.800 -0.004 0.000 0.913 71 D HN 0.144 nan 8.370 nan 0.000 0.523 72 A N 1.776 124.593 122.820 -0.005 0.000 2.409 72 A HA 0.309 4.631 4.320 0.002 0.000 0.267 72 A C -1.416 176.164 177.584 -0.008 0.000 1.127 72 A CA -1.041 50.992 52.037 -0.007 0.000 0.795 72 A CB 0.788 19.784 19.000 -0.007 0.000 1.061 72 A HN -0.131 nan 8.150 nan 0.000 0.502 73 P HA -0.224 nan 4.420 nan 0.000 0.216 73 P C 1.712 179.004 177.300 -0.013 0.000 1.153 73 P CA 1.475 64.569 63.100 -0.010 0.000 0.858 73 P CB 0.103 31.798 31.700 -0.009 0.000 0.789 74 R N -0.242 120.249 120.500 -0.015 0.000 2.105 74 R HA -0.134 4.207 4.340 0.002 0.000 0.239 74 R C 1.903 178.189 176.300 -0.023 0.000 1.135 74 R CA 1.515 57.602 56.100 -0.022 0.000 0.967 74 R CB -0.609 29.677 30.300 -0.024 0.000 0.861 74 R HN 0.072 nan 8.270 nan 0.000 0.442 75 I N 1.230 121.790 120.570 -0.017 0.000 2.353 75 I HA -0.182 3.990 4.170 0.002 0.000 0.248 75 I C 1.880 177.990 176.117 -0.012 0.000 1.119 75 I CA 1.400 62.692 61.300 -0.014 0.000 1.417 75 I CB -0.897 37.098 38.000 -0.009 0.000 1.078 75 I HN 0.201 nan 8.210 nan 0.000 0.421 76 K N 1.384 121.778 120.400 -0.011 0.000 2.097 76 K HA -0.207 4.115 4.320 0.002 0.000 0.206 76 K C 2.021 178.614 176.600 -0.011 0.000 1.049 76 K CA 1.633 57.914 56.287 -0.009 0.000 0.933 76 K CB -0.150 32.345 32.500 -0.007 0.000 0.717 76 K HN 0.345 nan 8.250 nan 0.000 0.442 77 K N 1.282 121.673 120.400 -0.015 0.000 2.062 77 K HA -0.064 4.258 4.320 0.002 0.000 0.205 77 K C 1.800 178.387 176.600 -0.021 0.000 1.051 77 K CA 1.323 57.599 56.287 -0.018 0.000 0.941 77 K CB -0.499 31.988 32.500 -0.021 0.000 0.719 77 K HN 0.018 nan 8.250 nan 0.000 0.440 78 I N 1.165 121.719 120.570 -0.026 0.000 2.208 78 I HA -0.276 3.895 4.170 0.002 0.000 0.245 78 I C 2.087 178.195 176.117 -0.016 0.000 1.097 78 I CA 1.107 62.390 61.300 -0.028 0.000 1.363 78 I CB -0.197 37.784 38.000 -0.032 0.000 1.051 78 I HN 0.014 nan 8.210 nan 0.000 0.413 79 V N 0.116 120.023 119.914 -0.012 0.000 2.343 79 V HA -0.267 3.855 4.120 0.002 0.000 0.247 79 V C 2.464 178.554 176.094 -0.006 0.000 1.051 79 V CA 1.592 63.888 62.300 -0.006 0.000 1.036 79 V CB -0.633 31.188 31.823 -0.004 0.000 0.654 79 V HN 0.447 nan 8.190 nan 0.000 0.451 80 Q N 0.072 119.867 119.800 -0.007 0.000 2.079 80 Q HA -0.148 4.194 4.340 0.002 0.000 0.200 80 Q C 2.298 178.294 176.000 -0.006 0.000 0.974 80 Q CA 1.319 57.118 55.803 -0.006 0.000 0.840 80 Q CB -0.310 28.424 28.738 -0.007 0.000 0.898 80 Q HN 0.625 nan 8.270 nan 0.000 0.430 81 K N 0.470 120.865 120.400 -0.009 0.000 2.097 81 K HA -0.101 4.221 4.320 0.002 0.000 0.206 81 K C 2.030 178.628 176.600 -0.004 0.000 1.049 81 K CA 0.683 56.965 56.287 -0.008 0.000 0.933 81 K CB 0.051 32.543 32.500 -0.013 0.000 0.717 81 K HN -0.004 nan 8.250 nan 0.000 0.442 82 K N 0.969 121.368 120.400 -0.003 0.000 2.026 82 K HA -0.123 4.199 4.320 0.002 0.000 0.208 82 K C 2.121 178.722 176.600 0.001 0.000 1.048 82 K CA 0.905 57.192 56.287 0.001 0.000 0.929 82 K CB -0.485 32.015 32.500 0.001 0.000 0.713 82 K HN 0.043 nan 8.250 nan 0.000 0.439 83 L N 1.094 122.317 121.223 -0.000 0.000 2.043 83 L HA -0.147 4.194 4.340 0.002 0.000 0.212 83 L C 2.216 179.087 176.870 0.001 0.000 1.075 83 L CA 1.866 56.706 54.840 0.000 0.000 0.752 83 L CB -1.080 40.978 42.059 -0.001 0.000 0.891 83 L HN 0.159 nan 8.230 nan 0.000 0.432 84 A N -1.550 121.270 122.820 -0.000 0.000 2.119 84 A HA 0.298 4.619 4.320 0.002 0.000 0.217 84 A C 1.663 179.248 177.584 0.002 0.000 1.153 84 A CA 0.931 52.968 52.037 0.000 0.000 0.692 84 A CB -0.686 18.313 19.000 -0.001 0.000 0.799 84 A HN 0.692 nan 8.150 nan 0.000 0.458 85 G N -0.824 107.977 108.800 0.003 0.000 2.142 85 G HA2 -0.155 3.807 3.960 0.002 0.000 0.225 85 G HA3 -0.155 3.807 3.960 0.002 0.000 0.225 85 G C -0.382 174.521 174.900 0.006 0.000 1.015 85 G CA 0.269 45.372 45.100 0.004 0.000 0.716 85 G HN 0.464 nan 8.290 nan 0.000 0.508 86 D N 0.000 120.403 120.400 0.005 0.000 0.000 86 D HA 0.000 4.641 4.640 0.002 0.000 0.000 86 D CA 0.000 54.004 54.000 0.006 0.000 0.000 86 D CB 0.000 40.801 40.800 0.001 0.000 0.000 86 D HN 0.000 nan 8.370 nan 0.000 0.000