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 3d82_1_B DATA FIRST_RESID 2 DATA SEQUENCE QTKVINFNDK FSLFNQHWSP RVIAEXNDYQ FKLVKVEGEF VWHEHADTDE DATA SEQUENCE VFIVXEGTLQ IAFRDQNITL QAGEXYVIPK GVEHKPXAKE ECKIXIIEPR 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.983 176.000 -0.029 0.000 1.003 2 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 2 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 3 T N 1.509 116.047 114.554 -0.027 0.000 3.121 3 T HA 0.519 4.868 4.350 -0.000 0.000 0.256 3 T C 0.266 174.941 174.700 -0.041 0.000 0.942 3 T CA 0.803 62.883 62.100 -0.033 0.000 1.158 3 T CB -0.231 68.622 68.868 -0.026 0.000 0.963 3 T HN 0.757 nan 8.240 nan 0.000 0.660 4 K N 1.506 121.873 120.400 -0.055 0.000 2.579 4 K HA 0.586 4.906 4.320 -0.000 0.000 0.284 4 K C -1.165 175.383 176.600 -0.086 0.000 0.990 4 K CA -0.613 55.637 56.287 -0.061 0.000 0.880 4 K CB 1.341 33.810 32.500 -0.051 0.000 1.488 4 K HN 0.099 nan 8.250 nan 0.000 0.425 5 V N 3.568 123.429 119.914 -0.089 0.000 2.485 5 V HA 0.234 4.354 4.120 -0.000 0.000 0.287 5 V C 0.094 176.100 176.094 -0.145 0.000 1.022 5 V CA 0.166 62.395 62.300 -0.119 0.000 1.067 5 V CB 0.027 31.789 31.823 -0.102 0.000 0.967 5 V HN 0.481 nan 8.190 nan 0.000 0.479 6 I N 5.584 126.027 120.570 -0.212 0.000 2.330 6 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 6 I C 0.284 176.161 176.117 -0.400 0.000 1.001 6 I CA -0.093 61.053 61.300 -0.257 0.000 1.193 6 I CB 1.012 38.852 38.000 -0.267 0.000 1.345 6 I HN 0.554 nan 8.210 nan 0.000 0.461 7 N N 6.159 124.691 118.700 -0.280 0.000 2.437 7 N HA 0.191 4.931 4.740 -0.000 0.000 0.259 7 N C 0.534 175.946 175.510 -0.163 0.000 0.983 7 N CA -0.249 52.644 53.050 -0.262 0.000 0.937 7 N CB 0.937 39.354 38.487 -0.117 0.000 1.122 7 N HN 0.308 nan 8.380 nan 0.000 0.499 8 F N 2.670 122.625 119.950 0.008 0.000 2.102 8 F HA -0.112 4.414 4.527 -0.001 0.000 0.298 8 F C 2.116 177.988 175.800 0.121 0.000 1.105 8 F CA 0.846 58.849 58.000 0.006 0.000 1.239 8 F CB -0.566 38.496 39.000 0.105 0.000 0.991 8 F HN 0.483 nan 8.300 nan 0.000 0.474 9 N N 0.437 119.357 118.700 0.367 0.000 2.104 9 N HA -0.163 4.576 4.740 -0.000 0.000 0.190 9 N C 1.447 177.072 175.510 0.192 0.000 1.024 9 N CA 1.559 54.792 53.050 0.306 0.000 0.853 9 N CB -0.635 37.960 38.487 0.179 0.000 1.008 9 N HN 0.240 nan 8.380 nan 0.000 0.424 10 D N 0.834 121.299 120.400 0.107 0.000 2.117 10 D HA -0.099 4.540 4.640 -0.000 0.000 0.197 10 D C 1.842 178.185 176.300 0.071 0.000 0.987 10 D CA 0.965 55.002 54.000 0.062 0.000 0.829 10 D CB -0.010 40.803 40.800 0.021 0.000 0.961 10 D HN 0.142 nan 8.370 nan 0.000 0.460 11 K N 0.163 120.600 120.400 0.061 0.000 2.057 11 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 11 K C 2.160 178.827 176.600 0.112 0.000 1.050 11 K CA 0.444 56.768 56.287 0.063 0.000 0.935 11 K CB -0.821 31.681 32.500 0.004 0.000 0.715 11 K HN 0.203 nan 8.250 nan 0.000 0.439 12 F N 2.081 122.082 119.950 0.085 0.000 2.161 12 F HA -0.221 4.306 4.527 0.000 0.000 0.300 12 F C 2.684 178.259 175.800 -0.376 0.000 1.089 12 F CA 1.677 59.551 58.000 -0.210 0.000 1.282 12 F CB -0.995 37.915 39.000 -0.150 0.000 1.010 12 F HN 0.103 nan 8.300 nan 0.000 0.485 13 S N 0.061 115.788 115.700 0.045 0.000 2.442 13 S HA -0.158 4.311 4.470 -0.000 0.000 0.236 13 S C 1.865 176.458 174.600 -0.012 0.000 1.007 13 S CA 0.963 59.156 58.200 -0.011 0.000 0.965 13 S CB -0.900 62.316 63.200 0.026 0.000 0.773 13 S HN 0.454 nan 8.310 nan 0.000 0.504 14 L N 0.529 121.787 121.223 0.058 0.000 2.465 14 L HA 0.272 4.612 4.340 -0.000 0.000 0.224 14 L C 0.274 177.288 176.870 0.240 0.000 1.145 14 L CA 0.103 55.029 54.840 0.143 0.000 0.834 14 L CB -0.428 41.740 42.059 0.182 0.000 0.944 14 L HN 0.562 nan 8.230 nan 0.000 0.451 15 F N -4.002 115.993 119.950 0.074 0.000 2.591 15 F HA 0.505 5.033 4.527 0.001 0.000 0.309 15 F C 0.253 176.103 175.800 0.082 0.000 1.098 15 F CA -1.145 56.897 58.000 0.069 0.000 0.937 15 F CB 0.623 39.664 39.000 0.069 0.000 1.250 15 F HN -0.302 nan 8.300 nan 0.000 0.447 16 N N 0.278 119.048 118.700 0.116 0.000 2.273 16 N HA 0.026 4.765 4.740 -0.000 0.000 0.192 16 N C -0.000 175.556 175.510 0.077 0.000 1.132 16 N CA 0.105 53.169 53.050 0.025 0.000 0.887 16 N CB 0.071 38.548 38.487 -0.016 0.000 1.048 16 N HN 0.715 nan 8.380 nan 0.000 0.490 17 Q N 1.457 121.370 119.800 0.188 0.000 2.330 17 Q HA 0.054 4.394 4.340 -0.000 0.000 0.279 17 Q C -0.578 175.584 176.000 0.271 0.000 1.024 17 Q CA 0.621 56.507 55.803 0.139 0.000 0.900 17 Q CB 0.151 28.980 28.738 0.152 0.000 1.221 17 Q HN 0.344 nan 8.270 nan 0.000 0.396 18 H N 2.245 121.393 119.070 0.129 0.000 2.508 18 H HA 0.102 4.658 4.556 -0.001 0.000 0.358 18 H C -0.373 175.047 175.328 0.153 0.000 1.212 18 H CA -0.372 55.678 56.048 0.002 0.000 1.356 18 H CB 0.497 30.163 29.762 -0.160 0.000 1.525 18 H HN 0.849 nan 8.280 nan 0.000 0.578 19 W N 0.295 121.739 121.300 0.239 0.000 5.271 19 W HA -0.228 4.432 4.660 -0.000 0.000 0.364 19 W C -0.469 176.110 176.519 0.100 0.000 1.342 19 W CA 0.145 57.568 57.345 0.131 0.000 0.899 19 W CB -1.916 27.666 29.460 0.204 0.000 2.450 19 W HN 0.215 nan 8.180 nan 0.000 1.508 20 S N -0.386 115.446 115.700 0.220 0.000 2.395 20 S HA 0.355 4.825 4.470 -0.000 0.000 0.207 20 S C -1.975 172.586 174.600 -0.065 0.000 1.454 20 S CA -1.014 57.243 58.200 0.096 0.000 1.211 20 S CB 1.195 64.451 63.200 0.094 0.000 1.093 20 S HN -0.214 nan 8.310 nan 0.000 0.472 21 P HA 0.199 nan 4.420 nan 0.000 0.268 21 P C -0.398 176.755 177.300 -0.245 0.000 1.205 21 P CA -0.172 62.845 63.100 -0.138 0.000 0.771 21 P CB 0.512 32.169 31.700 -0.072 0.000 0.858 22 R N 1.844 122.131 120.500 -0.356 0.000 2.393 22 R HA 0.381 4.720 4.340 -0.000 0.000 0.315 22 R C -0.908 175.294 176.300 -0.165 0.000 0.952 22 R CA -1.069 54.832 56.100 -0.331 0.000 0.842 22 R CB 1.461 31.415 30.300 -0.577 0.000 1.163 22 R HN 0.250 nan 8.270 nan 0.000 0.450 23 V N 5.719 125.576 119.914 -0.095 0.000 2.479 23 V HA 0.020 4.139 4.120 -0.000 0.000 0.281 23 V C 1.593 177.682 176.094 -0.009 0.000 1.031 23 V CA 0.406 62.691 62.300 -0.027 0.000 1.038 23 V CB 0.437 32.253 31.823 -0.010 0.000 0.981 23 V HN 0.761 nan 8.190 nan 0.000 0.478 24 I N 2.206 122.796 120.570 0.033 0.000 4.035 24 I HA 0.735 4.905 4.170 -0.000 0.000 0.321 24 I C 0.682 176.812 176.117 0.022 0.000 1.289 24 I CA 0.256 61.571 61.300 0.025 0.000 1.236 24 I CB 0.426 38.447 38.000 0.035 0.000 1.076 24 I HN 0.548 nan 8.210 nan 0.000 0.418 25 A N 0.649 123.514 122.820 0.075 0.000 2.608 25 A HA 0.747 5.067 4.320 -0.000 0.000 0.292 25 A C -1.193 176.499 177.584 0.181 0.000 1.066 25 A CA -0.594 51.468 52.037 0.042 0.000 0.676 25 A CB 1.425 20.332 19.000 -0.156 0.000 1.277 25 A HN 0.261 nan 8.150 nan 0.000 0.413 29 D N -0.026 120.493 120.400 0.198 0.000 2.491 29 D HA 0.159 4.799 4.640 -0.000 0.000 0.228 29 D C -0.524 175.784 176.300 0.013 0.000 1.183 29 D CA 0.157 54.214 54.000 0.094 0.000 0.827 29 D CB -0.355 40.465 40.800 0.033 0.000 0.989 29 D HN 0.251 nan 8.370 nan 0.000 0.494 30 Y N 0.471 120.777 120.300 0.009 0.000 2.509 30 Y HA 0.462 5.012 4.550 -0.001 0.000 0.341 30 Y C 0.429 176.335 175.900 0.010 0.000 1.038 30 Y CA -0.789 57.291 58.100 -0.032 0.000 1.089 30 Y CB 1.761 40.173 38.460 -0.080 0.000 1.241 30 Y HN -0.195 nan 8.280 nan 0.000 0.468 31 Q N 1.678 121.518 119.800 0.066 0.000 2.365 31 Q HA 0.479 4.819 4.340 -0.000 0.000 0.269 31 Q C -1.770 174.220 176.000 -0.017 0.000 1.061 31 Q CA -0.846 55.009 55.803 0.086 0.000 0.816 31 Q CB 2.240 30.984 28.738 0.009 0.000 1.325 31 Q HN 0.482 nan 8.270 nan 0.000 0.446 32 F N 1.693 121.656 119.950 0.021 0.000 2.415 32 F HA 0.436 4.963 4.527 -0.001 0.000 0.348 32 F C 0.038 175.821 175.800 -0.028 0.000 1.119 32 F CA -0.505 57.499 58.000 0.006 0.000 1.069 32 F CB 1.170 40.196 39.000 0.042 0.000 1.124 32 F HN 0.142 nan 8.300 nan 0.000 0.472 33 K N 4.495 124.932 120.400 0.062 0.000 2.378 33 K HA 0.611 4.931 4.320 -0.000 0.000 0.252 33 K C -1.225 175.356 176.600 -0.031 0.000 0.931 33 K CA -0.713 55.566 56.287 -0.013 0.000 0.794 33 K CB 2.548 35.008 32.500 -0.067 0.000 1.181 33 K HN 0.490 nan 8.250 nan 0.000 0.425 34 L N 3.003 124.190 121.223 -0.060 0.000 2.307 34 L HA 0.601 4.941 4.340 -0.000 0.000 0.282 34 L C -0.526 176.437 176.870 0.154 0.000 1.051 34 L CA -1.102 53.723 54.840 -0.024 0.000 0.804 34 L CB 1.443 43.312 42.059 -0.317 0.000 1.197 34 L HN 0.314 nan 8.230 nan 0.000 0.431 35 V N 1.998 122.131 119.914 0.366 0.000 2.925 35 V HA 0.442 4.562 4.120 -0.000 0.000 0.311 35 V C -0.626 175.690 176.094 0.369 0.000 1.104 35 V CA -1.062 61.433 62.300 0.325 0.000 0.954 35 V CB 2.287 34.161 31.823 0.086 0.000 1.022 35 V HN 0.631 nan 8.190 nan 0.000 0.427 36 K N 2.253 122.819 120.400 0.276 0.000 2.274 36 K HA 0.808 5.127 4.320 -0.000 0.000 0.262 36 K C -0.976 175.336 176.600 -0.481 0.000 0.961 36 K CA -0.638 55.614 56.287 -0.058 0.000 0.833 36 K CB 2.228 34.768 32.500 0.066 0.000 1.102 36 K HN 0.713 nan 8.250 nan 0.000 0.436 37 V N -0.683 118.752 119.914 -0.798 0.000 2.876 37 V HA 0.659 4.779 4.120 -0.000 0.000 0.312 37 V C -0.992 174.475 176.094 -1.045 0.000 1.085 37 V CA -0.714 60.760 62.300 -1.377 0.000 0.945 37 V CB 1.931 32.898 31.823 -1.426 0.000 1.017 37 V HN 0.915 nan 8.190 nan 0.000 0.428 38 E N 1.721 121.414 120.200 -0.845 0.000 2.354 38 E HA 0.597 4.947 4.350 -0.000 0.000 0.283 38 E C -0.118 176.631 176.600 0.249 0.000 0.938 38 E CA 0.265 56.525 56.400 -0.233 0.000 0.777 38 E CB 1.858 31.428 29.700 -0.216 0.000 1.222 38 E HN 2.121 nan 8.360 nan 0.000 0.423 39 G N 2.716 111.652 108.800 0.226 0.000 2.660 39 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 39 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 39 G C -0.802 174.305 174.900 0.345 0.000 1.345 39 G CA -0.244 45.016 45.100 0.266 0.000 0.877 39 G HN 0.565 nan 8.290 nan 0.000 0.549 40 E N -0.614 119.695 120.200 0.181 0.000 2.231 40 E HA 0.588 4.938 4.350 -0.000 0.000 0.277 40 E C -0.137 176.386 176.600 -0.128 0.000 0.999 40 E CA -0.602 55.831 56.400 0.053 0.000 0.827 40 E CB 1.664 31.332 29.700 -0.053 0.000 1.101 40 E HN 0.370 nan 8.360 nan 0.000 0.393 41 F N 2.006 121.696 119.950 -0.433 0.000 2.266 41 F HA 0.352 4.878 4.527 -0.001 0.000 0.306 41 F C -0.126 175.411 175.800 -0.439 0.000 1.016 41 F CA -0.728 56.842 58.000 -0.718 0.000 1.127 41 F CB 0.480 39.106 39.000 -0.623 0.000 1.735 41 F HN 0.224 nan 8.300 nan 0.000 0.540 42 V N -1.500 117.909 119.914 -0.841 0.000 2.881 42 V HA 0.389 4.509 4.120 -0.000 0.000 0.316 42 V C -1.276 174.702 176.094 -0.194 0.000 1.070 42 V CA -1.323 60.667 62.300 -0.517 0.000 0.976 42 V CB 1.122 32.591 31.823 -0.590 0.000 1.038 42 V HN 0.685 nan 8.190 nan 0.000 0.446 43 W N 3.851 125.090 121.300 -0.101 0.000 2.253 43 W HA 0.586 5.247 4.660 0.001 0.000 0.322 43 W C 0.577 177.091 176.519 -0.008 0.000 1.342 43 W CA 0.832 58.145 57.345 -0.054 0.000 1.218 43 W CB 0.215 29.630 29.460 -0.075 0.000 1.205 43 W HN 1.053 nan 8.180 nan 0.000 0.551 44 H N 0.553 119.624 119.070 0.002 0.000 2.932 44 H HA 0.508 5.064 4.556 -0.000 0.000 0.307 44 H C -1.351 173.865 175.328 -0.186 0.000 1.391 44 H CA -1.258 54.727 56.048 -0.105 0.000 1.130 44 H CB 1.194 30.869 29.762 -0.145 0.000 1.836 44 H HN 0.524 nan 8.280 nan 0.000 0.522 45 E N 0.191 120.243 120.200 -0.246 0.000 2.446 45 E HA 0.406 4.756 4.350 -0.000 0.000 0.276 45 E C -1.402 175.011 176.600 -0.311 0.000 0.969 45 E CA -1.077 55.206 56.400 -0.194 0.000 0.800 45 E CB 2.518 32.227 29.700 0.015 0.000 1.341 45 E HN 0.589 nan 8.360 nan 0.000 0.460 46 H N 0.657 119.862 119.070 0.224 0.000 2.786 46 H HA 0.372 4.927 4.556 -0.001 0.000 0.284 46 H C 0.128 175.534 175.328 0.129 0.000 1.104 46 H CA -0.120 56.036 56.048 0.180 0.000 1.339 46 H CB 1.583 31.460 29.762 0.191 0.000 1.427 46 H HN 0.764 nan 8.280 nan 0.000 0.497 47 A N 2.158 125.074 122.820 0.161 0.000 1.978 47 A HA -0.153 4.166 4.320 -0.000 0.000 0.220 47 A C 1.225 178.872 177.584 0.106 0.000 1.170 47 A CA 1.494 53.599 52.037 0.113 0.000 0.636 47 A CB 0.112 19.160 19.000 0.079 0.000 0.810 47 A HN 0.456 nan 8.150 nan 0.000 0.448 48 D N -1.909 118.557 120.400 0.111 0.000 2.398 48 D HA 0.186 4.825 4.640 -0.000 0.000 0.210 48 D C 0.098 176.440 176.300 0.071 0.000 1.094 48 D CA 0.612 54.658 54.000 0.077 0.000 0.839 48 D CB 0.700 41.532 40.800 0.054 0.000 0.963 48 D HN 0.286 nan 8.370 nan 0.000 0.506 49 T N -0.142 114.471 114.554 0.099 0.000 2.932 49 T HA 0.190 4.540 4.350 -0.000 0.000 0.318 49 T C -1.558 173.197 174.700 0.092 0.000 1.265 49 T CA -0.732 61.410 62.100 0.071 0.000 1.036 49 T CB 1.681 70.555 68.868 0.009 0.000 1.209 49 T HN -0.335 nan 8.240 nan 0.000 0.484 50 D N 2.341 122.785 120.400 0.073 0.000 2.382 50 D HA 0.319 4.959 4.640 -0.000 0.000 0.240 50 D C 0.042 176.365 176.300 0.038 0.000 1.146 50 D CA 0.294 54.334 54.000 0.066 0.000 0.897 50 D CB 0.817 41.642 40.800 0.043 0.000 1.197 50 D HN 0.549 nan 8.370 nan 0.000 0.432 51 E N 0.398 120.624 120.200 0.043 0.000 2.256 51 E HA 0.410 4.760 4.350 -0.000 0.000 0.268 51 E C -1.563 175.057 176.600 0.033 0.000 0.877 51 E CA -0.726 55.661 56.400 -0.021 0.000 0.757 51 E CB 1.757 31.435 29.700 -0.037 0.000 1.183 51 E HN 0.053 nan 8.360 nan 0.000 0.418 52 V N 4.738 124.614 119.914 -0.063 0.000 2.435 52 V HA 0.440 4.560 4.120 -0.000 0.000 0.290 52 V C -0.752 175.283 176.094 -0.099 0.000 1.030 52 V CA -0.450 61.848 62.300 -0.004 0.000 0.881 52 V CB 0.964 32.754 31.823 -0.056 0.000 0.983 52 V HN 0.546 nan 8.190 nan 0.000 0.445 53 F N 4.826 124.810 119.950 0.056 0.000 2.444 53 F HA 0.646 5.172 4.527 -0.001 0.000 0.342 53 F C 0.098 175.927 175.800 0.048 0.000 1.121 53 F CA -0.522 57.511 58.000 0.056 0.000 0.997 53 F CB 1.580 40.630 39.000 0.084 0.000 1.130 53 F HN 0.215 nan 8.300 nan 0.000 0.454 54 I N 4.404 125.068 120.570 0.157 0.000 2.418 54 I HA 0.383 4.553 4.170 -0.000 0.000 0.287 54 I C -0.449 175.721 176.117 0.088 0.000 1.008 54 I CA -0.813 60.545 61.300 0.097 0.000 1.104 54 I CB 1.565 39.578 38.000 0.022 0.000 1.264 54 I HN 0.249 nan 8.210 nan 0.000 0.438 58 G N 1.374 110.110 108.800 -0.108 0.000 2.568 58 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.222 58 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.222 58 G C -0.809 174.046 174.900 -0.076 0.000 1.321 58 G CA -0.258 44.783 45.100 -0.098 0.000 0.893 58 G HN 0.615 nan 8.290 nan 0.000 0.569 59 T N 0.398 114.907 114.554 -0.076 0.000 2.879 59 T HA 0.586 4.935 4.350 -0.000 0.000 0.290 59 T C -0.672 173.985 174.700 -0.072 0.000 0.993 59 T CA -0.234 61.829 62.100 -0.061 0.000 0.975 59 T CB 1.773 70.611 68.868 -0.050 0.000 0.981 59 T HN 1.060 nan 8.240 nan 0.000 0.439 60 L N 3.162 124.343 121.223 -0.070 0.000 2.334 60 L HA 0.581 4.920 4.340 -0.000 0.000 0.276 60 L C -0.640 176.168 176.870 -0.104 0.000 1.014 60 L CA -0.253 54.534 54.840 -0.088 0.000 0.815 60 L CB 1.742 43.749 42.059 -0.086 0.000 1.268 60 L HN 0.599 nan 8.230 nan 0.000 0.428 61 Q N 4.855 124.585 119.800 -0.117 0.000 2.309 61 Q HA 0.627 4.966 4.340 -0.000 0.000 0.264 61 Q C -1.334 174.531 176.000 -0.224 0.000 1.008 61 Q CA -0.519 55.201 55.803 -0.138 0.000 0.853 61 Q CB 2.693 31.369 28.738 -0.103 0.000 1.314 61 Q HN 0.568 nan 8.270 nan 0.000 0.448 62 I N 1.700 122.097 120.570 -0.289 0.000 2.439 62 I HA 0.432 4.602 4.170 -0.000 0.000 0.283 62 I C -0.535 175.274 176.117 -0.513 0.000 1.023 62 I CA -0.807 60.202 61.300 -0.485 0.000 1.100 62 I CB 1.723 39.334 38.000 -0.649 0.000 1.238 62 I HN 0.568 nan 8.210 nan 0.000 0.445 63 A N 6.888 129.389 122.820 -0.531 0.000 2.366 63 A HA 0.765 5.085 4.320 -0.000 0.000 0.272 63 A C -0.895 176.437 177.584 -0.419 0.000 1.135 63 A CA 0.128 51.946 52.037 -0.364 0.000 0.804 63 A CB 0.105 18.869 19.000 -0.394 0.000 1.064 63 A HN 0.558 nan 8.150 nan 0.000 0.499 64 F N 0.372 120.451 119.950 0.214 0.000 2.594 64 F HA 0.499 5.026 4.527 0.000 0.000 0.335 64 F C 1.485 177.510 175.800 0.376 0.000 1.058 64 F CA -0.858 57.355 58.000 0.354 0.000 0.981 64 F CB 1.691 40.791 39.000 0.167 0.000 1.289 64 F HN 0.612 nan 8.300 nan 0.000 0.490 65 R N 0.128 120.874 120.500 0.410 0.000 2.236 65 R HA -0.056 4.284 4.340 -0.000 0.000 0.208 65 R C 0.324 176.698 176.300 0.125 0.000 1.036 65 R CA 1.336 57.512 56.100 0.126 0.000 1.001 65 R CB -0.262 29.987 30.300 -0.085 0.000 0.896 65 R HN 0.669 nan 8.270 nan 0.000 0.464 66 D N -0.700 119.800 120.400 0.167 0.000 2.449 66 D HA -0.037 4.603 4.640 -0.000 0.000 0.210 66 D C 0.398 176.761 176.300 0.106 0.000 1.094 66 D CA 0.053 54.113 54.000 0.100 0.000 0.846 66 D CB 0.298 41.131 40.800 0.055 0.000 1.003 66 D HN 0.295 nan 8.370 nan 0.000 0.504 67 Q N -1.388 118.518 119.800 0.177 0.000 2.804 67 Q HA 0.507 4.847 4.340 -0.000 0.000 0.302 67 Q C -1.949 174.204 176.000 0.256 0.000 0.885 67 Q CA -1.042 54.853 55.803 0.154 0.000 0.759 67 Q CB 0.547 29.328 28.738 0.072 0.000 1.465 67 Q HN -0.178 nan 8.270 nan 0.000 0.432 68 N N 0.446 119.246 118.700 0.168 0.000 2.296 68 N HA 0.667 5.407 4.740 -0.000 0.000 0.294 68 N C -1.176 174.383 175.510 0.083 0.000 1.033 68 N CA -0.620 52.512 53.050 0.136 0.000 0.839 68 N CB 2.100 40.622 38.487 0.059 0.000 1.395 68 N HN 0.677 nan 8.380 nan 0.000 0.479 69 I N -2.076 118.528 120.570 0.056 0.000 2.797 69 I HA 0.751 4.920 4.170 -0.000 0.000 0.307 69 I C -0.849 175.225 176.117 -0.072 0.000 1.033 69 I CA -0.531 60.750 61.300 -0.031 0.000 1.071 69 I CB 2.367 40.285 38.000 -0.137 0.000 1.255 69 I HN 0.181 nan 8.210 nan 0.000 0.445 70 T N 5.671 120.190 114.554 -0.059 0.000 2.841 70 T HA 0.638 4.987 4.350 -0.000 0.000 0.285 70 T C -0.639 174.036 174.700 -0.042 0.000 0.991 70 T CA -0.350 61.716 62.100 -0.057 0.000 0.966 70 T CB 1.504 70.351 68.868 -0.035 0.000 0.962 70 T HN 0.338 nan 8.240 nan 0.000 0.438 71 L N 3.768 124.963 121.223 -0.047 0.000 2.322 71 L HA 0.529 4.869 4.340 -0.000 0.000 0.281 71 L C 0.269 177.131 176.870 -0.013 0.000 1.014 71 L CA -0.519 54.314 54.840 -0.012 0.000 0.815 71 L CB 1.619 43.682 42.059 0.006 0.000 1.247 71 L HN 0.469 nan 8.230 nan 0.000 0.421 72 Q N 1.370 121.169 119.800 -0.001 0.000 2.252 72 Q HA 0.691 5.031 4.340 -0.000 0.000 0.256 72 Q C -0.288 175.711 176.000 -0.003 0.000 1.020 72 Q CA -0.971 54.826 55.803 -0.009 0.000 0.913 72 Q CB 1.440 30.175 28.738 -0.005 0.000 1.286 72 Q HN 0.685 nan 8.270 nan 0.000 0.480 73 A N -0.220 122.592 122.820 -0.013 0.000 2.540 73 A HA 0.399 4.718 4.320 -0.000 0.000 0.239 73 A C 1.003 178.591 177.584 0.007 0.000 1.061 73 A CA 0.981 53.012 52.037 -0.011 0.000 0.758 73 A CB -0.761 18.227 19.000 -0.021 0.000 0.991 73 A HN 1.013 nan 8.150 nan 0.000 0.502 74 G N 1.533 110.341 108.800 0.014 0.000 2.176 74 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.252 74 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.252 74 G C -0.140 174.780 174.900 0.033 0.000 1.024 74 G CA 0.689 45.804 45.100 0.025 0.000 0.755 74 G HN 0.965 nan 8.290 nan 0.000 0.507 78 V N 6.859 126.603 119.914 -0.283 0.000 2.350 78 V HA 0.353 4.473 4.120 -0.000 0.000 0.276 78 V C -0.145 175.918 176.094 -0.052 0.000 1.028 78 V CA -0.700 61.532 62.300 -0.114 0.000 0.860 78 V CB 0.992 32.711 31.823 -0.174 0.000 0.990 78 V HN 0.447 nan 8.190 nan 0.000 0.453 79 I N 7.596 128.294 120.570 0.213 0.000 2.363 79 I HA 0.292 4.461 4.170 -0.000 0.000 0.292 79 I C -2.147 174.048 176.117 0.130 0.000 1.075 79 I CA -2.364 59.084 61.300 0.247 0.000 1.333 79 I CB 0.864 38.926 38.000 0.104 0.000 1.415 79 I HN 0.359 nan 8.210 nan 0.000 0.502 80 P HA 0.067 nan 4.420 nan 0.000 0.269 80 P C -0.506 176.864 177.300 0.118 0.000 1.215 80 P CA -0.520 62.624 63.100 0.074 0.000 0.780 80 P CB 0.412 32.137 31.700 0.042 0.000 0.898 81 K N 1.337 121.800 120.400 0.104 0.000 2.484 81 K HA 0.272 4.592 4.320 -0.000 0.000 0.280 81 K C 0.959 177.635 176.600 0.128 0.000 1.013 81 K CA 0.230 56.594 56.287 0.130 0.000 1.029 81 K CB -0.907 31.654 32.500 0.102 0.000 0.902 81 K HN 0.733 nan 8.250 nan 0.000 0.481 82 G N 1.399 110.292 108.800 0.154 0.000 2.179 82 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 82 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 82 G C -0.018 174.972 174.900 0.150 0.000 0.977 82 G CA 0.066 45.244 45.100 0.130 0.000 0.641 82 G HN 0.534 nan 8.290 nan 0.000 0.533 83 V N 1.664 121.697 119.914 0.199 0.000 2.427 83 V HA 0.344 4.463 4.120 -0.000 0.000 0.268 83 V C 0.893 177.218 176.094 0.385 0.000 1.046 83 V CA -0.236 62.220 62.300 0.260 0.000 0.970 83 V CB 1.429 33.412 31.823 0.268 0.000 1.001 83 V HN 0.461 nan 8.190 nan 0.000 0.476 84 E N 6.100 126.489 120.200 0.316 0.000 2.384 84 E HA 0.168 4.517 4.350 -0.000 0.000 0.266 84 E C -0.439 176.451 176.600 0.483 0.000 1.012 84 E CA -0.124 56.457 56.400 0.301 0.000 0.901 84 E CB 0.397 30.200 29.700 0.172 0.000 0.967 84 E HN 0.907 nan 8.360 nan 0.000 0.435 85 H N 2.110 121.263 119.070 0.138 0.000 3.014 85 H HA 0.424 4.980 4.556 -0.001 0.000 0.337 85 H C -1.548 173.584 175.328 -0.327 0.000 1.320 85 H CA -1.267 54.680 56.048 -0.170 0.000 1.128 85 H CB 1.037 30.538 29.762 -0.436 0.000 1.862 85 H HN 0.433 nan 8.280 nan 0.000 0.536 86 K N 2.170 122.168 120.400 -0.669 0.000 2.705 86 K HA 0.350 4.669 4.320 -0.000 0.000 0.238 86 K C -3.030 173.328 176.600 -0.404 0.000 0.996 86 K CA -1.548 54.348 56.287 -0.650 0.000 1.007 86 K CB 1.700 33.353 32.500 -1.412 0.000 1.206 86 K HN 0.259 nan 8.250 nan 0.000 0.488 90 K N 0.820 121.206 120.400 -0.022 0.000 2.057 90 K HA -0.001 4.318 4.320 -0.000 0.000 0.207 90 K C 0.787 177.377 176.600 -0.016 0.000 1.049 90 K CA 2.136 58.417 56.287 -0.010 0.000 0.931 90 K CB -0.119 32.372 32.500 -0.014 0.000 0.714 90 K HN 0.834 nan 8.250 nan 0.000 0.440 91 E N -0.691 119.483 120.200 -0.043 0.000 2.355 91 E HA 0.271 4.620 4.350 -0.000 0.000 0.261 91 E C -0.776 175.757 176.600 -0.111 0.000 0.943 91 E CA -0.719 55.648 56.400 -0.055 0.000 0.806 91 E CB 1.392 31.062 29.700 -0.049 0.000 1.286 91 E HN 0.227 nan 8.360 nan 0.000 0.424 92 E N 0.685 120.810 120.200 -0.125 0.000 2.465 92 E HA 0.000 4.350 4.350 -0.000 0.000 0.260 92 E C -1.361 175.099 176.600 -0.233 0.000 0.980 92 E CA 0.086 56.353 56.400 -0.222 0.000 0.927 92 E CB 0.516 30.127 29.700 -0.147 0.000 0.934 92 E HN 0.313 nan 8.360 nan 0.000 0.459 93 C N 5.452 124.569 119.300 -0.305 0.000 2.441 93 C HA 0.437 4.896 4.460 -0.000 0.000 0.318 93 C C -0.864 173.948 174.990 -0.296 0.000 1.222 93 C CA -0.776 58.087 59.018 -0.258 0.000 1.474 93 C CB 0.469 28.084 27.740 -0.207 0.000 2.125 93 C HN 0.731 nan 8.230 nan 0.000 0.479 94 K N 6.407 126.609 120.400 -0.330 0.000 2.263 94 K HA 0.638 4.958 4.320 -0.000 0.000 0.272 94 K C -0.195 176.302 176.600 -0.170 0.000 1.033 94 K CA -0.078 55.918 56.287 -0.485 0.000 0.884 94 K CB 1.026 32.882 32.500 -1.073 0.000 1.107 94 K HN 0.796 nan 8.250 nan 0.000 0.460 98 I N 5.006 125.390 120.570 -0.311 0.000 2.447 98 I HA 0.524 4.694 4.170 -0.000 0.000 0.287 98 I C -0.684 175.302 176.117 -0.218 0.000 1.023 98 I CA -0.264 60.807 61.300 -0.382 0.000 1.083 98 I CB 2.004 39.676 38.000 -0.546 0.000 1.245 98 I HN 0.624 nan 8.210 nan 0.000 0.434 99 E N 5.968 126.078 120.200 -0.151 0.000 2.416 99 E HA 0.524 4.874 4.350 -0.000 0.000 0.280 99 E C -3.118 173.292 176.600 -0.318 0.000 1.055 99 E CA -2.131 54.189 56.400 -0.133 0.000 0.825 99 E CB 1.853 31.420 29.700 -0.222 0.000 1.312 99 E HN 0.072 nan 8.360 nan 0.000 0.452 100 P HA 0.008 nan 4.420 nan 0.000 0.270 100 P C -0.343 176.727 177.300 -0.383 0.000 1.223 100 P CA -0.270 62.316 63.100 -0.856 0.000 0.785 100 P CB 0.425 31.697 31.700 -0.714 0.000 0.923 101 R N 0.000 120.326 120.500 -0.291 0.000 2.786 101 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 101 R CA 0.000 56.013 56.100 -0.145 0.000 0.921 101 R CB 0.000 30.247 30.300 -0.089 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535