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 1i8f_1_E DATA FIRST_RESID 11 DATA SEQUENCE TLGATLQDSI GKQVLVKLRD SHEIRGILRS FDQHVNLLLE DAEEIIDGNV DATA SEQUENCE YKRGTMVVRG ENVLFISPVP 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 11 T HA 0.000 nan 4.350 nan 0.000 0.000 11 T C 0.000 174.709 174.700 0.015 0.000 0.000 11 T CA 0.000 62.111 62.100 0.019 0.000 0.000 11 T CB 0.000 68.885 68.868 0.028 0.000 0.000 12 L N 2.202 123.433 121.223 0.014 0.000 2.072 12 L HA 0.147 4.487 4.340 -0.000 0.000 0.205 12 L C 2.990 179.862 176.870 0.002 0.000 1.079 12 L CA 1.821 56.660 54.840 -0.002 0.000 0.752 12 L CB -0.254 41.805 42.059 0.000 0.000 0.906 12 L HN 0.861 nan 8.230 nan 0.000 0.436 13 G N -0.353 108.476 108.800 0.049 0.000 2.418 13 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 13 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 13 G C 1.769 176.746 174.900 0.128 0.000 1.158 13 G CA 0.812 45.982 45.100 0.116 0.000 0.771 13 G HN 0.445 nan 8.290 nan 0.000 0.545 14 A N 0.181 123.049 122.820 0.079 0.000 1.873 14 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 14 A C 2.506 180.126 177.584 0.059 0.000 1.186 14 A CA 2.384 54.464 52.037 0.073 0.000 0.616 14 A CB -1.013 18.015 19.000 0.046 0.000 0.823 14 A HN 0.271 nan 8.150 nan 0.000 0.442 15 T N 0.432 115.001 114.554 0.025 0.000 2.759 15 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 15 T C 1.751 176.438 174.700 -0.021 0.000 1.042 15 T CA 1.476 63.576 62.100 0.001 0.000 1.140 15 T CB -0.337 68.521 68.868 -0.017 0.000 0.864 15 T HN 0.354 nan 8.240 nan 0.000 0.455 16 L N 0.559 121.738 121.223 -0.073 0.000 2.109 16 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 16 L C 3.480 180.381 176.870 0.053 0.000 1.086 16 L CA 1.463 56.176 54.840 -0.212 0.000 0.760 16 L CB -1.080 40.523 42.059 -0.761 0.000 0.910 16 L HN 0.343 nan 8.230 nan 0.000 0.437 17 Q N 0.451 120.398 119.800 0.245 0.000 2.096 17 Q HA -0.302 4.038 4.340 -0.000 0.000 0.204 17 Q C 1.888 177.986 176.000 0.164 0.000 0.982 17 Q CA 2.407 58.395 55.803 0.307 0.000 0.850 17 Q CB -1.923 nan 28.738 nan 0.000 0.901 17 Q HN 0.704 nan 8.270 nan 0.000 0.422 18 D N -0.276 120.182 120.400 0.097 0.000 2.351 18 D HA 0.012 4.652 4.640 -0.000 0.000 0.216 18 D C 1.911 178.244 176.300 0.054 0.000 0.968 18 D CA 1.351 55.388 54.000 0.061 0.000 0.899 18 D CB -0.315 nan 40.800 nan 0.000 0.907 18 D HN 0.576 nan 8.370 nan 0.000 0.514 19 S N -0.582 115.154 115.700 0.060 0.000 2.556 19 S HA 0.221 4.691 4.470 -0.000 0.000 0.216 19 S C 0.689 175.331 174.600 0.071 0.000 0.970 19 S CA -0.472 57.755 58.200 0.045 0.000 0.912 19 S CB 0.302 63.509 63.200 0.012 0.000 0.790 19 S HN 0.487 nan 8.310 nan 0.000 0.504 20 I N 2.398 123.035 120.570 0.112 0.000 2.683 20 I HA 0.116 4.286 4.170 -0.000 0.000 0.286 20 I C 1.626 177.785 176.117 0.069 0.000 1.175 20 I CA 1.143 62.513 61.300 0.115 0.000 1.429 20 I CB -0.576 37.500 38.000 0.128 0.000 1.371 20 I HN 0.472 nan 8.210 nan 0.000 0.569 21 G N 5.876 114.711 108.800 0.058 0.000 2.176 21 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 21 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 21 G C 0.405 175.326 174.900 0.035 0.000 0.979 21 G CA -0.037 45.087 45.100 0.040 0.000 0.641 21 G HN 0.570 nan 8.290 nan 0.000 0.530 22 K N -0.273 120.150 120.400 0.038 0.000 2.306 22 K HA 0.604 4.924 4.320 -0.000 0.000 0.236 22 K C -0.005 176.613 176.600 0.030 0.000 1.013 22 K CA -0.820 55.485 56.287 0.030 0.000 0.857 22 K CB 1.418 33.934 32.500 0.028 0.000 1.214 22 K HN 0.138 nan 8.250 nan 0.000 0.449 23 Q N 1.784 121.599 119.800 0.026 0.000 2.267 23 Q HA 0.316 4.656 4.340 -0.000 0.000 0.255 23 Q C -0.904 175.114 176.000 0.029 0.000 0.923 23 Q CA -0.579 55.240 55.803 0.026 0.000 0.925 23 Q CB 1.123 29.875 28.738 0.023 0.000 1.195 23 Q HN 0.488 nan 8.270 nan 0.000 0.417 24 V N 1.427 121.360 119.914 0.031 0.000 3.040 24 V HA 0.633 4.753 4.120 -0.000 0.000 0.312 24 V C -1.198 174.923 176.094 0.045 0.000 1.115 24 V CA -1.275 61.047 62.300 0.038 0.000 0.998 24 V CB 1.688 33.529 31.823 0.030 0.000 1.042 24 V HN 0.700 nan 8.190 nan 0.000 0.433 25 L N 2.885 124.152 121.223 0.072 0.000 2.295 25 L HA 0.846 5.186 4.340 -0.000 0.000 0.285 25 L C -0.610 176.295 176.870 0.059 0.000 1.035 25 L CA -0.068 54.821 54.840 0.083 0.000 0.806 25 L CB 1.444 43.595 42.059 0.154 0.000 1.214 25 L HN 0.655 nan 8.230 nan 0.000 0.426 26 V N 5.236 125.127 119.914 -0.039 0.000 2.577 26 V HA 0.506 4.626 4.120 -0.000 0.000 0.303 26 V C -0.306 175.619 176.094 -0.283 0.000 1.042 26 V CA -0.850 61.362 62.300 -0.147 0.000 0.872 26 V CB 1.712 33.487 31.823 -0.080 0.000 0.998 26 V HN 0.706 nan 8.190 nan 0.000 0.423 27 K N 4.839 124.867 120.400 -0.621 0.000 2.164 27 K HA 0.802 5.121 4.320 -0.000 0.000 0.258 27 K C -1.166 175.228 176.600 -0.343 0.000 0.951 27 K CA -0.610 55.362 56.287 -0.526 0.000 0.844 27 K CB 2.244 34.258 32.500 -0.809 0.000 1.099 27 K HN 0.470 nan 8.250 nan 0.000 0.435 28 L N 1.421 122.557 121.223 -0.145 0.000 2.256 28 L HA 0.555 4.895 4.340 -0.000 0.000 0.261 28 L C 0.365 177.235 176.870 -0.000 0.000 1.022 28 L CA -1.513 53.290 54.840 -0.062 0.000 0.828 28 L CB 0.919 42.966 42.059 -0.021 0.000 1.374 28 L HN 0.373 nan 8.230 nan 0.000 0.436 29 R N 0.649 121.160 120.500 0.018 0.000 2.811 29 R HA 0.023 4.363 4.340 -0.000 0.000 0.265 29 R C -0.460 175.914 176.300 0.124 0.000 1.026 29 R CA 0.165 56.289 56.100 0.042 0.000 1.142 29 R CB -0.288 30.029 30.300 0.028 0.000 1.027 29 R HN 0.683 nan 8.270 nan 0.000 0.465 30 D N -0.004 120.441 120.400 0.076 0.000 2.800 30 D HA -0.158 4.482 4.640 -0.000 0.000 0.232 30 D C -0.638 175.609 176.300 -0.088 0.000 1.137 30 D CA 1.254 55.287 54.000 0.054 0.000 0.718 30 D CB -1.316 39.573 40.800 0.147 0.000 1.084 30 D HN 0.589 nan 8.370 nan 0.000 0.432 31 S N -1.434 114.221 115.700 -0.076 0.000 3.635 31 S HA -0.251 4.219 4.470 -0.000 0.000 0.328 31 S C 0.221 174.680 174.600 -0.236 0.000 1.135 31 S CA 0.702 58.819 58.200 -0.139 0.000 0.942 31 S CB -1.104 62.007 63.200 -0.149 0.000 0.930 31 S HN 0.569 nan 8.310 nan 0.000 0.512 32 H N 1.276 120.318 119.070 -0.046 0.000 2.487 32 H HA 0.521 5.077 4.556 -0.000 0.000 0.333 32 H C 0.409 175.696 175.328 -0.069 0.000 1.114 32 H CA -0.087 55.935 56.048 -0.044 0.000 1.310 32 H CB 1.070 30.806 29.762 -0.043 0.000 1.462 32 H HN 0.532 nan 8.280 nan 0.000 0.516 33 E N 3.677 123.909 120.200 0.053 0.000 2.241 33 E HA 0.449 4.799 4.350 -0.000 0.000 0.263 33 E C -1.322 175.296 176.600 0.030 0.000 0.882 33 E CA -0.500 55.900 56.400 0.001 0.000 0.769 33 E CB 1.209 30.906 29.700 -0.005 0.000 1.185 33 E HN 0.486 nan 8.360 nan 0.000 0.415 34 I N 3.004 123.577 120.570 0.004 0.000 2.828 34 I HA 0.547 4.717 4.170 -0.000 0.000 0.302 34 I C -0.466 175.658 176.117 0.012 0.000 1.101 34 I CA -0.878 60.433 61.300 0.019 0.000 1.031 34 I CB 2.389 40.395 38.000 0.011 0.000 1.231 34 I HN 0.442 nan 8.210 nan 0.000 0.427 35 R N 1.706 122.220 120.500 0.023 0.000 2.673 35 R HA 0.833 5.173 4.340 -0.000 0.000 0.281 35 R C -0.897 175.417 176.300 0.024 0.000 0.991 35 R CA -0.697 55.417 56.100 0.024 0.000 0.896 35 R CB 2.358 32.673 30.300 0.026 0.000 1.201 35 R HN 0.882 nan 8.270 nan 0.000 0.457 36 G N 1.863 110.678 108.800 0.025 0.000 2.451 36 G HA2 0.279 4.239 3.960 -0.000 0.000 0.292 36 G HA3 0.279 4.239 3.960 -0.000 0.000 0.292 36 G C -1.616 173.301 174.900 0.028 0.000 1.427 36 G CA -0.726 44.389 45.100 0.025 0.000 0.792 36 G HN 0.288 nan 8.290 nan 0.000 0.498 37 I N 1.398 121.985 120.570 0.028 0.000 2.363 37 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 37 I C 0.321 176.462 176.117 0.041 0.000 1.075 37 I CA -0.625 60.694 61.300 0.032 0.000 1.333 37 I CB 0.867 38.884 38.000 0.028 0.000 1.415 37 I HN 0.382 nan 8.210 nan 0.000 0.502 38 L N 9.295 130.548 121.223 0.049 0.000 2.597 38 L HA 0.068 4.408 4.340 -0.000 0.000 0.271 38 L C 1.262 178.185 176.870 0.087 0.000 1.157 38 L CA 0.761 55.646 54.840 0.074 0.000 0.928 38 L CB -0.029 42.078 42.059 0.079 0.000 1.216 38 L HN 0.443 nan 8.230 nan 0.000 0.481 39 R N 2.034 122.583 120.500 0.083 0.000 2.072 39 R HA 0.312 4.652 4.340 -0.000 0.000 0.214 39 R C 0.357 176.702 176.300 0.075 0.000 1.168 39 R CA 0.584 56.722 56.100 0.064 0.000 1.020 39 R CB -0.353 29.970 30.300 0.039 0.000 0.914 39 R HN 0.659 nan 8.270 nan 0.000 0.449 40 S N -0.494 115.259 115.700 0.088 0.000 2.627 40 S HA 0.730 5.200 4.470 -0.000 0.000 0.283 40 S C -1.478 173.230 174.600 0.180 0.000 1.127 40 S CA -0.765 57.469 58.200 0.056 0.000 0.863 40 S CB 1.140 64.332 63.200 -0.012 0.000 1.121 40 S HN 0.131 nan 8.310 nan 0.000 0.479 41 F N 0.795 120.745 119.950 -0.000 0.000 2.693 41 F HA 0.779 5.306 4.527 -0.000 0.000 0.309 41 F C -1.141 174.656 175.800 -0.006 0.000 1.129 41 F CA -0.968 57.033 58.000 0.002 0.000 0.948 41 F CB 0.659 39.666 39.000 0.012 0.000 1.315 41 F HN 0.590 nan 8.300 nan 0.000 0.447 42 D N 0.695 121.219 120.400 0.207 0.000 2.654 42 D HA 0.467 5.107 4.640 -0.000 0.000 0.255 42 D C 0.953 177.367 176.300 0.190 0.000 1.101 42 D CA 0.113 54.151 54.000 0.064 0.000 1.116 42 D CB 0.536 41.308 40.800 -0.047 0.000 1.348 42 D HN 0.818 nan 8.370 nan 0.000 0.609 43 Q N -1.108 118.737 119.800 0.075 0.000 2.226 43 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 43 Q C 1.515 177.685 176.000 0.284 0.000 0.975 43 Q CA 1.896 57.795 55.803 0.160 0.000 0.866 43 Q CB -1.401 nan 28.738 nan 0.000 0.915 43 Q HN 0.734 nan 8.270 nan 0.000 0.440 44 H N -0.941 118.176 119.070 0.077 0.000 2.524 44 H HA 0.351 4.907 4.556 -0.000 0.000 0.280 44 H C 0.364 175.728 175.328 0.060 0.000 1.018 44 H CA -0.218 55.863 56.048 0.055 0.000 1.165 44 H CB 0.517 30.302 29.762 0.038 0.000 1.411 44 H HN 0.239 nan 8.280 nan 0.000 0.569 45 V N 1.037 121.075 119.914 0.208 0.000 4.654 45 V HA -0.313 3.807 4.120 -0.000 0.000 0.261 45 V C 0.127 176.293 176.094 0.120 0.000 0.471 45 V CA 0.594 62.979 62.300 0.141 0.000 0.802 45 V CB -2.063 29.800 31.823 0.068 0.000 0.768 45 V HN 0.623 nan 8.190 nan 0.000 1.286 46 N N 0.652 119.434 118.700 0.137 0.000 2.482 46 N HA 0.691 5.431 4.740 -0.000 0.000 0.260 46 N C -0.224 175.354 175.510 0.113 0.000 1.236 46 N CA 0.029 53.136 53.050 0.095 0.000 0.938 46 N CB 1.445 39.976 38.487 0.074 0.000 1.128 46 N HN 0.520 nan 8.380 nan 0.000 0.448 47 L N 1.199 122.470 121.223 0.081 0.000 2.388 47 L HA 0.486 4.826 4.340 -0.000 0.000 0.264 47 L C -0.926 175.982 176.870 0.064 0.000 0.998 47 L CA -0.985 53.910 54.840 0.093 0.000 0.817 47 L CB 2.133 44.231 42.059 0.066 0.000 1.338 47 L HN 0.228 nan 8.230 nan 0.000 0.414 48 L N 3.401 124.668 121.223 0.073 0.000 2.325 48 L HA 0.645 4.985 4.340 -0.000 0.000 0.281 48 L C -1.273 175.626 176.870 0.049 0.000 1.004 48 L CA -0.007 54.861 54.840 0.047 0.000 0.823 48 L CB 1.258 43.339 42.059 0.037 0.000 1.236 48 L HN 0.422 nan 8.230 nan 0.000 0.415 49 L N 4.342 125.586 121.223 0.035 0.000 2.346 49 L HA 0.610 4.950 4.340 -0.000 0.000 0.274 49 L C -0.252 176.633 176.870 0.026 0.000 1.007 49 L CA -0.646 54.214 54.840 0.033 0.000 0.818 49 L CB 2.119 44.194 42.059 0.027 0.000 1.284 49 L HN 0.586 nan 8.230 nan 0.000 0.424 50 E N 0.631 120.847 120.200 0.027 0.000 2.227 50 E HA 0.159 4.509 4.350 -0.000 0.000 0.268 50 E C -0.757 175.856 176.600 0.022 0.000 0.907 50 E CA -0.548 55.865 56.400 0.022 0.000 0.786 50 E CB 1.724 31.437 29.700 0.021 0.000 1.191 50 E HN 0.650 nan 8.360 nan 0.000 0.411 51 D N 1.047 121.459 120.400 0.020 0.000 2.751 51 D HA -0.221 4.419 4.640 -0.000 0.000 0.233 51 D C -0.872 175.441 176.300 0.023 0.000 1.149 51 D CA 0.851 54.863 54.000 0.020 0.000 0.682 51 D CB -0.713 40.098 40.800 0.018 0.000 1.068 51 D HN 0.512 nan 8.370 nan 0.000 0.429 52 A N 0.784 123.618 122.820 0.025 0.000 2.366 52 A HA 0.557 4.877 4.320 -0.000 0.000 0.249 52 A C 0.546 178.152 177.584 0.036 0.000 1.084 52 A CA 0.539 52.592 52.037 0.027 0.000 0.794 52 A CB 0.552 19.567 19.000 0.025 0.000 1.034 52 A HN 0.486 nan 8.150 nan 0.000 0.491 53 E N 0.435 120.659 120.200 0.041 0.000 2.392 53 E HA 0.510 4.860 4.350 -0.000 0.000 0.279 53 E C -1.578 175.065 176.600 0.072 0.000 0.964 53 E CA -0.814 55.622 56.400 0.059 0.000 0.777 53 E CB 1.327 31.052 29.700 0.041 0.000 1.249 53 E HN 0.605 nan 8.360 nan 0.000 0.449 54 E N 1.435 121.706 120.200 0.119 0.000 2.191 54 E HA 0.388 4.738 4.350 -0.000 0.000 0.278 54 E C -0.838 175.850 176.600 0.147 0.000 0.972 54 E CA -0.917 55.569 56.400 0.144 0.000 0.804 54 E CB 1.646 31.463 29.700 0.195 0.000 1.110 54 E HN 0.311 nan 8.360 nan 0.000 0.394 55 I N 3.994 124.624 120.570 0.100 0.000 2.330 55 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 55 I C -0.439 175.727 176.117 0.082 0.000 1.001 55 I CA -0.032 61.303 61.300 0.059 0.000 1.193 55 I CB 0.681 38.697 38.000 0.025 0.000 1.345 55 I HN 0.358 nan 8.210 nan 0.000 0.461 56 I N 5.391 126.027 120.570 0.110 0.000 2.468 56 I HA 0.300 4.470 4.170 -0.000 0.000 0.284 56 I C -0.587 175.578 176.117 0.081 0.000 1.038 56 I CA -0.622 60.751 61.300 0.122 0.000 1.083 56 I CB 1.553 39.698 38.000 0.242 0.000 1.223 56 I HN 0.487 nan 8.210 nan 0.000 0.443 57 D N 5.291 125.713 120.400 0.036 0.000 2.708 57 D HA -0.201 4.439 4.640 -0.000 0.000 0.236 57 D C 1.224 177.528 176.300 0.006 0.000 1.146 57 D CA 1.738 55.750 54.000 0.020 0.000 0.662 57 D CB -0.754 40.066 40.800 0.032 0.000 1.059 57 D HN 1.175 nan 8.370 nan 0.000 0.428 58 G N -0.539 108.258 108.800 -0.005 0.000 2.267 58 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.257 58 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.257 58 G C 0.310 175.169 174.900 -0.068 0.000 0.998 58 G CA 0.399 45.483 45.100 -0.026 0.000 0.620 58 G HN 0.554 nan 8.290 nan 0.000 0.529 59 N N -0.228 118.414 118.700 -0.097 0.000 2.503 59 N HA 0.439 5.179 4.740 -0.000 0.000 0.267 59 N C -0.417 174.887 175.510 -0.343 0.000 1.214 59 N CA 0.026 52.918 53.050 -0.262 0.000 0.959 59 N CB 1.469 39.718 38.487 -0.396 0.000 1.142 59 N HN 0.072 nan 8.380 nan 0.000 0.455 60 V N 2.886 122.550 119.914 -0.417 0.000 2.409 60 V HA 0.256 4.376 4.120 -0.000 0.000 0.291 60 V C -1.176 174.670 176.094 -0.414 0.000 1.020 60 V CA -0.606 61.517 62.300 -0.295 0.000 0.848 60 V CB 0.426 32.167 31.823 -0.137 0.000 0.990 60 V HN 0.529 nan 8.190 nan 0.000 0.430 61 Y N 3.390 123.696 120.300 0.010 0.000 2.356 61 Y HA 0.431 4.981 4.550 0.000 0.000 0.334 61 Y C 0.693 176.599 175.900 0.010 0.000 0.958 61 Y CA -0.892 57.215 58.100 0.010 0.000 1.196 61 Y CB 1.266 39.734 38.460 0.013 0.000 1.137 61 Y HN 0.462 nan 8.280 nan 0.000 0.485 62 K N 3.432 123.906 120.400 0.124 0.000 2.368 62 K HA 0.193 4.513 4.320 -0.000 0.000 0.282 62 K C 0.508 177.158 176.600 0.083 0.000 1.035 62 K CA -0.283 56.051 56.287 0.079 0.000 0.973 62 K CB 0.973 33.502 32.500 0.048 0.000 0.957 62 K HN 0.622 nan 8.250 nan 0.000 0.474 63 R N 1.482 122.020 120.500 0.062 0.000 2.394 63 R HA 0.147 4.487 4.340 -0.000 0.000 0.220 63 R C 1.110 177.428 176.300 0.029 0.000 0.887 63 R CA 0.565 56.692 56.100 0.045 0.000 1.034 63 R CB 0.315 30.639 30.300 0.040 0.000 1.179 63 R HN 1.052 nan 8.270 nan 0.000 0.561 64 G N 0.658 109.475 108.800 0.028 0.000 2.527 64 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.262 64 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.262 64 G C -0.345 174.566 174.900 0.018 0.000 1.153 64 G CA 0.125 45.237 45.100 0.021 0.000 0.954 64 G HN 0.197 nan 8.290 nan 0.000 0.552 65 T N 1.961 116.524 114.554 0.014 0.000 2.851 65 T HA 0.533 4.883 4.350 -0.000 0.000 0.298 65 T C 0.315 175.022 174.700 0.011 0.000 0.977 65 T CA 1.011 63.118 62.100 0.013 0.000 1.126 65 T CB 0.910 69.784 68.868 0.010 0.000 0.916 65 T HN 0.695 nan 8.240 nan 0.000 0.529 66 M N 4.084 123.691 119.600 0.012 0.000 2.326 66 M HA 0.573 5.053 4.480 -0.000 0.000 0.292 66 M C -1.681 174.623 176.300 0.008 0.000 1.081 66 M CA -0.844 54.460 55.300 0.007 0.000 0.919 66 M CB 1.815 34.419 32.600 0.006 0.000 1.634 66 M HN 0.434 nan 8.290 nan 0.000 0.451 67 V N 5.881 125.796 119.914 0.002 0.000 2.435 67 V HA 0.614 4.734 4.120 -0.000 0.000 0.290 67 V C -1.084 175.009 176.094 -0.001 0.000 1.030 67 V CA -0.344 61.959 62.300 0.006 0.000 0.881 67 V CB 1.917 33.743 31.823 0.005 0.000 0.983 67 V HN 0.703 nan 8.190 nan 0.000 0.445 68 V N 7.928 127.845 119.914 0.006 0.000 2.357 68 V HA 0.509 4.629 4.120 -0.000 0.000 0.284 68 V C 0.320 176.419 176.094 0.008 0.000 1.018 68 V CA -0.815 61.483 62.300 -0.003 0.000 0.841 68 V CB 1.482 33.302 31.823 -0.005 0.000 0.991 68 V HN 0.822 nan 8.190 nan 0.000 0.437 69 R N 3.081 123.580 120.500 -0.002 0.000 2.401 69 R HA 0.189 4.529 4.340 -0.000 0.000 0.299 69 R C 1.502 177.813 176.300 0.018 0.000 1.064 69 R CA 0.362 56.471 56.100 0.014 0.000 1.000 69 R CB 0.754 31.056 30.300 0.004 0.000 0.973 69 R HN 0.944 nan 8.270 nan 0.000 0.438 70 G N 2.241 111.069 108.800 0.046 0.000 2.471 70 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.219 70 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.219 70 G C 1.511 176.424 174.900 0.021 0.000 1.125 70 G CA 0.922 46.048 45.100 0.044 0.000 0.775 70 G HN 0.771 nan 8.290 nan 0.000 0.548 71 E N 1.444 121.653 120.200 0.015 0.000 2.160 71 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 71 E C 2.002 178.597 176.600 -0.008 0.000 0.991 71 E CA 1.479 57.877 56.400 -0.004 0.000 0.810 71 E CB -0.558 29.138 29.700 -0.007 0.000 0.742 71 E HN 0.514 nan 8.360 nan 0.000 0.466 72 N N -0.347 118.346 118.700 -0.012 0.000 2.236 72 N HA 0.111 4.851 4.740 -0.000 0.000 0.196 72 N C -0.193 175.301 175.510 -0.026 0.000 1.114 72 N CA 0.032 53.071 53.050 -0.018 0.000 0.859 72 N CB 1.200 39.670 38.487 -0.028 0.000 0.982 72 N HN 0.273 nan 8.380 nan 0.000 0.493 73 V N 1.875 121.774 119.914 -0.025 0.000 2.555 73 V HA 0.103 4.223 4.120 -0.000 0.000 0.286 73 V C 1.649 177.721 176.094 -0.036 0.000 1.044 73 V CA 0.034 62.309 62.300 -0.042 0.000 1.026 73 V CB 1.472 33.279 31.823 -0.027 0.000 0.981 73 V HN 0.092 nan 8.190 nan 0.000 0.480 74 L N 4.643 125.817 121.223 -0.082 0.000 2.185 74 L HA 0.310 4.650 4.340 -0.000 0.000 0.198 74 L C 0.334 177.255 176.870 0.086 0.000 1.079 74 L CA 0.949 55.771 54.840 -0.029 0.000 0.780 74 L CB 0.116 42.126 42.059 -0.080 0.000 0.955 74 L HN 0.740 nan 8.230 nan 0.000 0.462 75 F N -1.774 118.173 119.950 -0.005 0.000 2.713 75 F HA 0.695 5.222 4.527 0.000 0.000 0.311 75 F C -1.295 174.493 175.800 -0.020 0.000 1.141 75 F CA -1.778 56.212 58.000 -0.016 0.000 0.939 75 F CB 0.957 39.949 39.000 -0.013 0.000 1.325 75 F HN -0.280 nan 8.300 nan 0.000 0.453 76 I N 2.084 122.873 120.570 0.365 0.000 2.533 76 I HA 0.631 4.801 4.170 -0.000 0.000 0.290 76 I C -1.102 175.151 176.117 0.226 0.000 1.056 76 I CA -0.680 60.747 61.300 0.213 0.000 1.057 76 I CB 2.474 40.496 38.000 0.037 0.000 1.240 76 I HN 0.839 nan 8.210 nan 0.000 0.423 77 S N 4.859 120.684 115.700 0.208 0.000 2.575 77 S HA 0.663 5.133 4.470 -0.000 0.000 0.278 77 S C -3.058 171.582 174.600 0.067 0.000 1.139 77 S CA -1.627 56.634 58.200 0.101 0.000 0.954 77 S CB 2.033 65.270 63.200 0.062 0.000 1.054 77 S HN 0.163 nan 8.310 nan 0.000 0.483 78 P HA 0.216 nan 4.420 nan 0.000 0.271 78 P C -0.475 176.841 177.300 0.027 0.000 1.216 78 P CA -0.489 62.626 63.100 0.025 0.000 0.776 78 P CB 0.726 32.433 31.700 0.012 0.000 0.881 79 V N 5.278 125.209 119.914 0.029 0.000 2.385 79 V HA 0.363 4.483 4.120 -0.000 0.000 0.269 79 V C -2.037 174.067 176.094 0.017 0.000 1.043 79 V CA -1.570 60.746 62.300 0.027 0.000 0.906 79 V CB 0.105 31.947 31.823 0.031 0.000 0.995 79 V HN 0.529 nan 8.190 nan 0.000 0.467 80 P HA 0.000 nan 4.420 nan 0.000 0.216 80 P CA 0.000 63.104 63.100 0.007 0.000 0.800 80 P CB 0.000 31.701 31.700 0.002 0.000 0.726