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 3g96_1_C DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.024 176.300 -0.460 0.000 0.893 7 R CA 0.000 55.992 56.100 -0.180 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.430 nan 4.420 nan 0.000 0.274 8 P C -1.036 175.931 177.300 -0.556 0.000 1.246 8 P CA -0.312 62.130 63.100 -1.095 0.000 0.795 8 P CB 0.672 32.000 31.700 -0.621 0.000 1.006 9 N N -0.617 117.862 118.700 -0.369 0.000 2.504 9 N HA 0.089 4.829 4.740 -0.000 0.000 0.268 9 N C 0.354 175.912 175.510 0.081 0.000 1.184 9 N CA -0.306 52.736 53.050 -0.013 0.000 0.875 9 N CB 0.821 39.396 38.487 0.146 0.000 1.630 9 N HN 0.316 nan 8.380 nan 0.000 0.486 10 H N 0.210 119.352 119.070 0.120 0.000 2.387 10 H HA 0.036 4.592 4.556 -0.000 0.000 0.299 10 H C 0.210 175.680 175.328 0.236 0.000 1.090 10 H CA 1.473 57.619 56.048 0.163 0.000 1.332 10 H CB 0.238 30.072 29.762 0.120 0.000 1.386 10 H HN 0.316 nan 8.280 nan 0.000 0.516 11 T N 2.197 116.951 114.554 0.333 0.000 2.837 11 T HA 0.438 4.788 4.350 -0.000 0.000 0.285 11 T C 0.255 175.128 174.700 0.289 0.000 0.984 11 T CA -0.680 61.594 62.100 0.291 0.000 1.049 11 T CB 1.036 70.067 68.868 0.272 0.000 0.947 11 T HN 0.195 nan 8.240 nan 0.000 0.472 12 I N 0.630 121.325 120.570 0.207 0.000 2.377 12 I HA 0.520 4.690 4.170 -0.000 0.000 0.293 12 I C -0.705 175.404 176.117 -0.012 0.000 0.987 12 I CA -1.359 59.992 61.300 0.087 0.000 1.185 12 I CB 0.891 38.878 38.000 -0.021 0.000 1.341 12 I HN 0.519 nan 8.210 nan 0.000 0.455 13 Y N 7.409 127.613 120.300 -0.159 0.000 2.504 13 Y HA 0.587 5.137 4.550 -0.000 0.000 0.351 13 Y C -0.610 175.094 175.900 -0.327 0.000 0.988 13 Y CA -0.491 57.377 58.100 -0.387 0.000 1.239 13 Y CB 0.478 38.766 38.460 -0.285 0.000 1.128 13 Y HN 0.527 nan 8.280 nan 0.000 0.525 14 I N 8.396 128.484 120.570 -0.804 0.000 2.336 14 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 14 I C -0.214 175.428 176.117 -0.790 0.000 0.991 14 I CA -0.515 60.420 61.300 -0.608 0.000 1.227 14 I CB 0.809 38.576 38.000 -0.388 0.000 1.366 14 I HN 0.708 nan 8.210 nan 0.000 0.466 15 N N 4.776 123.142 118.700 -0.557 0.000 3.201 15 N HA 0.277 5.017 4.740 -0.000 0.000 0.344 15 N C -0.061 175.378 175.510 -0.118 0.000 1.465 15 N CA -0.706 52.129 53.050 -0.358 0.000 0.731 15 N CB 0.544 38.862 38.487 -0.281 0.000 1.677 15 N HN 0.500 nan 8.380 nan 0.000 0.631 16 N N -0.956 117.718 118.700 -0.044 0.000 2.738 16 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 16 N C -1.491 174.054 175.510 0.058 0.000 1.047 16 N CA 0.409 53.468 53.050 0.015 0.000 0.707 16 N CB -1.568 36.934 38.487 0.026 0.000 0.937 16 N HN 0.527 nan 8.380 nan 0.000 0.545 17 L N -0.183 121.075 121.223 0.058 0.000 2.334 17 L HA 0.447 4.787 4.340 -0.000 0.000 0.270 17 L C 0.946 177.863 176.870 0.077 0.000 1.018 17 L CA -1.084 53.836 54.840 0.132 0.000 0.811 17 L CB 0.907 43.057 42.059 0.151 0.000 1.271 17 L HN 0.112 nan 8.230 nan 0.000 0.443 18 N N 0.935 119.679 118.700 0.072 0.000 2.452 18 N HA -0.004 4.736 4.740 -0.000 0.000 0.266 18 N C 0.549 176.019 175.510 -0.067 0.000 1.175 18 N CA 0.349 53.390 53.050 -0.015 0.000 0.945 18 N CB 0.872 39.329 38.487 -0.051 0.000 1.063 18 N HN 0.567 nan 8.380 nan 0.000 0.472 19 E N 1.411 121.584 120.200 -0.045 0.000 2.285 19 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 19 E C 0.962 177.518 176.600 -0.072 0.000 0.997 19 E CA 0.613 56.986 56.400 -0.045 0.000 0.845 19 E CB 0.304 29.992 29.700 -0.020 0.000 0.782 19 E HN 0.386 nan 8.360 nan 0.000 0.491 20 K N 0.150 120.495 120.400 -0.092 0.000 2.515 20 K HA 0.012 4.332 4.320 -0.000 0.000 0.196 20 K C 0.492 177.004 176.600 -0.147 0.000 1.038 20 K CA 0.388 56.616 56.287 -0.098 0.000 0.967 20 K CB -0.369 32.081 32.500 -0.083 0.000 0.780 20 K HN 0.077 nan 8.250 nan 0.000 0.483 21 I N 2.206 122.640 120.570 -0.227 0.000 2.365 21 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 21 I C 0.517 176.534 176.117 -0.167 0.000 1.004 21 I CA -0.599 60.521 61.300 -0.300 0.000 1.311 21 I CB 1.205 38.805 38.000 -0.667 0.000 1.401 21 I HN 0.133 nan 8.210 nan 0.000 0.491 22 K N 5.884 126.214 120.400 -0.117 0.000 2.219 22 K HA 0.184 4.504 4.320 -0.000 0.000 0.258 22 K C 0.886 177.469 176.600 -0.030 0.000 1.008 22 K CA -0.785 55.468 56.287 -0.057 0.000 0.928 22 K CB 0.919 33.397 32.500 -0.037 0.000 0.983 22 K HN 0.412 nan 8.250 nan 0.000 0.484 23 K N 1.256 121.651 120.400 -0.008 0.000 2.034 23 K HA -0.280 4.040 4.320 -0.000 0.000 0.214 23 K C 1.319 177.937 176.600 0.029 0.000 1.051 23 K CA 2.307 58.602 56.287 0.014 0.000 0.931 23 K CB -0.267 32.242 32.500 0.015 0.000 0.715 23 K HN 0.768 nan 8.250 nan 0.000 0.446 24 D N 0.538 120.952 120.400 0.024 0.000 2.097 24 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 24 D C 1.897 178.230 176.300 0.056 0.000 0.984 24 D CA 1.067 55.088 54.000 0.034 0.000 0.826 24 D CB -0.022 40.792 40.800 0.023 0.000 0.973 24 D HN 0.369 nan 8.370 nan 0.000 0.460 25 E N -0.296 119.933 120.200 0.048 0.000 2.038 25 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 25 E C 2.285 178.972 176.600 0.145 0.000 1.000 25 E CA 0.805 57.252 56.400 0.078 0.000 0.803 25 E CB -0.206 29.513 29.700 0.032 0.000 0.750 25 E HN 0.159 nan 8.360 nan 0.000 0.448 26 L N 1.544 122.832 121.223 0.108 0.000 2.079 26 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 26 L C 2.355 179.376 176.870 0.252 0.000 1.081 26 L CA 1.914 56.878 54.840 0.207 0.000 0.752 26 L CB -0.393 41.732 42.059 0.110 0.000 0.896 26 L HN 0.028 nan 8.230 nan 0.000 0.433 27 K N -0.629 119.866 120.400 0.157 0.000 2.057 27 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 27 K C 2.100 178.801 176.600 0.167 0.000 1.049 27 K CA 1.592 57.960 56.287 0.135 0.000 0.931 27 K CB -0.013 32.536 32.500 0.082 0.000 0.714 27 K HN 0.303 nan 8.250 nan 0.000 0.440 28 K N -0.185 120.311 120.400 0.159 0.000 2.103 28 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 28 K C 2.101 178.839 176.600 0.229 0.000 1.052 28 K CA 1.358 57.739 56.287 0.156 0.000 0.945 28 K CB 0.101 32.666 32.500 0.108 0.000 0.722 28 K HN 0.028 nan 8.250 nan 0.000 0.443 29 S N 1.404 117.290 115.700 0.309 0.000 2.406 29 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 29 S C 1.868 176.730 174.600 0.437 0.000 1.020 29 S CA 0.833 59.284 58.200 0.419 0.000 0.965 29 S CB -0.092 63.463 63.200 0.593 0.000 0.798 29 S HN 0.169 nan 8.310 nan 0.000 0.488 30 L N 0.437 121.878 121.223 0.362 0.000 2.156 30 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 30 L C 2.518 179.523 176.870 0.225 0.000 1.095 30 L CA 1.044 55.987 54.840 0.172 0.000 0.770 30 L CB -0.415 41.694 42.059 0.084 0.000 0.914 30 L HN 0.392 nan 8.230 nan 0.000 0.439 31 H N 0.006 119.155 119.070 0.131 0.000 2.495 31 H HA -0.004 4.552 4.556 -0.000 0.000 0.287 31 H C 2.034 177.425 175.328 0.105 0.000 1.033 31 H CA 1.045 57.155 56.048 0.104 0.000 1.307 31 H CB 0.485 30.282 29.762 0.058 0.000 1.401 31 H HN 0.318 nan 8.280 nan 0.000 0.555 32 A N 0.566 123.519 122.820 0.222 0.000 1.933 32 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 32 A C 2.458 180.063 177.584 0.034 0.000 1.175 32 A CA 1.379 53.499 52.037 0.137 0.000 0.628 32 A CB -0.365 18.717 19.000 0.137 0.000 0.814 32 A HN 0.407 nan 8.150 nan 0.000 0.444 33 I N -3.368 117.193 120.570 -0.016 0.000 3.172 33 I HA 0.083 4.253 4.170 -0.000 0.000 0.278 33 I C 1.192 177.164 176.117 -0.240 0.000 1.174 33 I CA 0.378 61.552 61.300 -0.211 0.000 1.445 33 I CB -0.039 37.714 38.000 -0.412 0.000 1.175 33 I HN 0.162 nan 8.210 nan 0.000 0.447 34 F N 1.531 121.472 119.950 -0.016 0.000 2.769 34 F HA -0.003 4.524 4.527 -0.000 0.000 0.304 34 F C 2.501 178.374 175.800 0.121 0.000 1.158 34 F CA 0.391 58.510 58.000 0.198 0.000 1.398 34 F CB -0.367 38.713 39.000 0.134 0.000 1.094 34 F HN 0.072 nan 8.300 nan 0.000 0.553 35 S N 0.510 116.233 115.700 0.039 0.000 2.436 35 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 35 S C 2.085 176.682 174.600 -0.005 0.000 1.014 35 S CA 0.586 58.779 58.200 -0.011 0.000 0.950 35 S CB -0.364 62.832 63.200 -0.006 0.000 0.784 35 S HN 0.559 nan 8.310 nan 0.000 0.504 36 R N 0.233 120.630 120.500 -0.172 0.000 2.090 36 R HA 0.145 4.485 4.340 -0.000 0.000 0.228 36 R C 1.572 177.709 176.300 -0.272 0.000 1.110 36 R CA 1.263 57.174 56.100 -0.316 0.000 0.973 36 R CB -0.990 28.975 30.300 -0.558 0.000 0.869 36 R HN 0.426 nan 8.270 nan 0.000 0.440 37 F N 0.975 120.946 119.950 0.034 0.000 2.186 37 F HA 0.234 4.761 4.527 -0.000 0.000 0.299 37 F C 1.556 177.359 175.800 0.005 0.000 1.090 37 F CA 1.223 59.202 58.000 -0.035 0.000 1.307 37 F CB -0.282 38.621 39.000 -0.163 0.000 1.019 37 F HN 0.372 nan 8.300 nan 0.000 0.489 38 G N -1.083 107.926 108.800 0.349 0.000 2.428 38 G HA2 0.386 4.346 3.960 -0.000 0.000 0.305 38 G HA3 0.386 4.346 3.960 -0.000 0.000 0.305 38 G C -1.718 173.376 174.900 0.323 0.000 1.260 38 G CA -0.881 44.403 45.100 0.307 0.000 0.853 38 G HN 0.095 nan 8.290 nan 0.000 0.480 39 Q N -0.108 119.851 119.800 0.266 0.000 2.278 39 Q HA 0.674 5.014 4.340 -0.000 0.000 0.257 39 Q C -0.765 175.308 176.000 0.121 0.000 0.928 39 Q CA -0.588 55.318 55.803 0.171 0.000 0.932 39 Q CB 1.723 30.537 28.738 0.127 0.000 1.221 39 Q HN 0.435 nan 8.270 nan 0.000 0.434 40 I N 4.177 124.737 120.570 -0.016 0.000 2.342 40 I HA 0.045 4.215 4.170 -0.000 0.000 0.291 40 I C 0.885 176.994 176.117 -0.014 0.000 1.010 40 I CA -0.476 60.714 61.300 -0.183 0.000 1.308 40 I CB 0.906 38.678 38.000 -0.380 0.000 1.400 40 I HN 0.756 nan 8.210 nan 0.000 0.488 41 L N 3.754 124.957 121.223 -0.033 0.000 2.023 41 L HA 0.084 4.424 4.340 -0.000 0.000 0.205 41 L C 0.620 177.493 176.870 0.005 0.000 1.073 41 L CA 1.371 56.213 54.840 0.004 0.000 0.745 41 L CB -0.097 41.964 42.059 0.003 0.000 0.900 41 L HN 0.685 nan 8.230 nan 0.000 0.435 42 D N -1.901 118.488 120.400 -0.017 0.000 2.648 42 D HA 0.412 5.052 4.640 -0.000 0.000 0.244 42 D C -1.463 174.825 176.300 -0.019 0.000 1.244 42 D CA -0.471 53.528 54.000 -0.001 0.000 0.772 42 D CB 2.351 43.150 40.800 -0.002 0.000 1.379 42 D HN -0.173 nan 8.370 nan 0.000 0.428 43 I N 2.020 122.594 120.570 0.007 0.000 2.389 43 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 43 I C -0.507 175.632 176.117 0.037 0.000 0.999 43 I CA -0.759 60.541 61.300 0.001 0.000 1.129 43 I CB 1.739 39.742 38.000 0.004 0.000 1.288 43 I HN 0.138 nan 8.210 nan 0.000 0.444 44 L N 7.511 128.780 121.223 0.077 0.000 2.265 44 L HA 0.491 4.831 4.340 -0.000 0.000 0.288 44 L C -0.403 176.545 176.870 0.129 0.000 1.058 44 L CA -0.169 54.735 54.840 0.107 0.000 0.809 44 L CB 1.392 43.531 42.059 0.133 0.000 1.179 44 L HN 0.290 nan 8.230 nan 0.000 0.429 45 V N 2.592 122.560 119.914 0.090 0.000 2.569 45 V HA 0.612 4.731 4.120 -0.000 0.000 0.301 45 V C -0.476 175.659 176.094 0.069 0.000 1.044 45 V CA -0.408 61.941 62.300 0.081 0.000 0.874 45 V CB 2.039 33.900 31.823 0.063 0.000 1.002 45 V HN 0.728 nan 8.190 nan 0.000 0.424 46 S N 3.558 119.304 115.700 0.076 0.000 2.548 46 S HA 0.678 5.148 4.470 -0.000 0.000 0.286 46 S C 0.032 174.661 174.600 0.048 0.000 1.098 46 S CA -0.634 57.602 58.200 0.060 0.000 0.930 46 S CB 1.990 65.233 63.200 0.072 0.000 1.070 46 S HN 0.724 nan 8.310 nan 0.000 0.480 47 R N 1.655 122.175 120.500 0.033 0.000 2.509 47 R HA 0.297 4.637 4.340 -0.000 0.000 0.300 47 R C 0.425 176.739 176.300 0.024 0.000 0.985 47 R CA 0.060 56.173 56.100 0.023 0.000 1.092 47 R CB 0.111 30.417 30.300 0.010 0.000 1.237 47 R HN 0.706 nan 8.270 nan 0.000 0.546 48 S N -0.857 114.862 115.700 0.032 0.000 2.608 48 S HA -0.011 4.459 4.470 -0.000 0.000 0.261 48 S C 1.257 175.877 174.600 0.034 0.000 1.314 48 S CA -0.652 57.566 58.200 0.030 0.000 0.992 48 S CB 0.811 64.031 63.200 0.033 0.000 0.935 48 S HN 0.196 nan 8.310 nan 0.000 0.564 49 L N 0.569 121.810 121.223 0.029 0.000 2.013 49 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 49 L C 2.049 178.943 176.870 0.040 0.000 1.073 49 L CA 1.952 56.810 54.840 0.029 0.000 0.753 49 L CB -0.655 41.419 42.059 0.024 0.000 0.890 49 L HN 0.726 nan 8.230 nan 0.000 0.432 50 K N -1.596 118.833 120.400 0.048 0.000 2.444 50 K HA 0.165 4.485 4.320 -0.000 0.000 0.193 50 K C 1.006 177.661 176.600 0.092 0.000 1.024 50 K CA 0.516 56.841 56.287 0.063 0.000 1.077 50 K CB 0.281 32.815 32.500 0.057 0.000 0.833 50 K HN 0.210 nan 8.250 nan 0.000 0.517 51 M N 0.420 120.073 119.600 0.088 0.000 2.289 51 M HA 0.143 4.623 4.480 -0.000 0.000 0.335 51 M C -0.382 175.971 176.300 0.088 0.000 0.961 51 M CA 0.008 55.380 55.300 0.119 0.000 1.018 51 M CB 0.452 33.130 32.600 0.131 0.000 1.678 51 M HN -0.013 nan 8.290 nan 0.000 0.589 52 R N 0.244 120.779 120.500 0.059 0.000 2.594 52 R HA 0.488 4.828 4.340 -0.000 0.000 0.272 52 R C 0.846 177.162 176.300 0.026 0.000 1.074 52 R CA 0.787 56.909 56.100 0.036 0.000 1.105 52 R CB -0.064 30.250 30.300 0.024 0.000 1.008 52 R HN 0.286 nan 8.270 nan 0.000 0.472 53 G N 1.047 109.854 108.800 0.012 0.000 2.176 53 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 53 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 53 G C -0.416 174.458 174.900 -0.043 0.000 1.024 53 G CA 0.474 45.575 45.100 0.001 0.000 0.755 53 G HN 0.675 nan 8.290 nan 0.000 0.507 54 Q N -1.174 118.590 119.800 -0.060 0.000 2.389 54 Q HA 0.775 5.114 4.340 -0.000 0.000 0.277 54 Q C -0.388 175.509 176.000 -0.171 0.000 1.082 54 Q CA -0.217 55.468 55.803 -0.198 0.000 0.810 54 Q CB 2.483 31.137 28.738 -0.140 0.000 1.374 54 Q HN 1.098 nan 8.270 nan 0.000 0.422 55 A N 1.588 124.194 122.820 -0.356 0.000 2.488 55 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 55 A C -1.802 175.544 177.584 -0.397 0.000 1.044 55 A CA -0.524 51.380 52.037 -0.223 0.000 0.693 55 A CB 0.837 19.749 19.000 -0.147 0.000 1.272 55 A HN 0.578 nan 8.150 nan 0.000 0.402 56 F N 1.882 121.777 119.950 -0.090 0.000 2.361 56 F HA 0.479 5.006 4.527 -0.000 0.000 0.364 56 F C 0.141 175.863 175.800 -0.129 0.000 1.117 56 F CA -0.508 57.455 58.000 -0.063 0.000 1.071 56 F CB 2.044 41.055 39.000 0.017 0.000 1.188 56 F HN 0.255 nan 8.300 nan 0.000 0.464 57 V N 5.810 125.672 119.914 -0.086 0.000 2.333 57 V HA 0.309 4.429 4.120 -0.000 0.000 0.274 57 V C 0.175 176.158 176.094 -0.184 0.000 1.028 57 V CA -0.646 61.495 62.300 -0.264 0.000 0.851 57 V CB 0.938 32.402 31.823 -0.597 0.000 1.000 57 V HN 0.500 nan 8.190 nan 0.000 0.456 58 I N 5.898 126.372 120.570 -0.160 0.000 2.291 58 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 58 I C -0.247 175.796 176.117 -0.124 0.000 1.064 58 I CA 0.066 61.344 61.300 -0.037 0.000 1.269 58 I CB 0.145 38.151 38.000 0.010 0.000 1.418 58 I HN 0.356 nan 8.210 nan 0.000 0.485 59 F N 5.313 125.314 119.950 0.086 0.000 2.375 59 F HA 0.265 4.792 4.527 -0.000 0.000 0.333 59 F C 1.606 177.499 175.800 0.156 0.000 1.104 59 F CA -0.271 57.791 58.000 0.103 0.000 1.149 59 F CB 0.996 40.053 39.000 0.095 0.000 1.190 59 F HN 0.416 nan 8.300 nan 0.000 0.533 60 K N 0.383 120.976 120.400 0.322 0.000 2.217 60 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 60 K C -0.110 176.688 176.600 0.330 0.000 1.051 60 K CA 1.031 57.466 56.287 0.245 0.000 0.952 60 K CB 0.278 32.873 32.500 0.160 0.000 0.736 60 K HN 0.524 nan 8.250 nan 0.000 0.453 61 E N 0.256 120.638 120.200 0.303 0.000 2.227 61 E HA 0.077 4.427 4.350 -0.000 0.000 0.268 61 E C 0.942 177.580 176.600 0.062 0.000 0.907 61 E CA -0.302 56.211 56.400 0.189 0.000 0.786 61 E CB 2.188 31.956 29.700 0.112 0.000 1.191 61 E HN -0.233 nan 8.360 nan 0.000 0.411 62 V N 1.427 121.265 119.914 -0.128 0.000 2.358 62 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 62 V C 2.293 178.312 176.094 -0.124 0.000 1.047 62 V CA 2.186 64.346 62.300 -0.233 0.000 1.035 62 V CB -0.381 31.244 31.823 -0.331 0.000 0.658 62 V HN 0.685 nan 8.190 nan 0.000 0.452 63 S N -0.094 115.554 115.700 -0.087 0.000 2.383 63 S HA -0.220 4.249 4.470 -0.000 0.000 0.229 63 S C 2.233 176.762 174.600 -0.119 0.000 1.030 63 S CA 2.051 60.208 58.200 -0.072 0.000 1.002 63 S CB -0.305 62.875 63.200 -0.035 0.000 0.829 63 S HN 0.663 nan 8.310 nan 0.000 0.467 64 S N 1.378 116.986 115.700 -0.154 0.000 2.356 64 S HA -0.021 4.449 4.470 -0.000 0.000 0.223 64 S C 2.200 176.316 174.600 -0.807 0.000 1.032 64 S CA 1.167 59.164 58.200 -0.338 0.000 1.005 64 S CB -0.680 62.387 63.200 -0.222 0.000 0.867 64 S HN 0.717 nan 8.310 nan 0.000 0.449 65 A N 1.123 123.533 122.820 -0.683 0.000 2.066 65 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 65 A C 2.226 179.660 177.584 -0.250 0.000 1.157 65 A CA 1.620 53.343 52.037 -0.523 0.000 0.670 65 A CB -0.945 18.047 19.000 -0.013 0.000 0.804 65 A HN 0.488 nan 8.150 nan 0.000 0.453 66 T N 0.765 115.237 114.554 -0.136 0.000 2.770 66 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 66 T C 1.778 176.380 174.700 -0.163 0.000 1.039 66 T CA 1.353 63.440 62.100 -0.022 0.000 1.142 66 T CB -0.319 68.556 68.868 0.012 0.000 0.868 66 T HN 0.491 nan 8.240 nan 0.000 0.435 67 N N 1.510 120.074 118.700 -0.225 0.000 2.216 67 N HA 0.060 4.800 4.740 -0.000 0.000 0.183 67 N C 2.199 177.340 175.510 -0.615 0.000 1.017 67 N CA 1.143 54.062 53.050 -0.218 0.000 0.861 67 N CB -0.495 38.001 38.487 0.015 0.000 0.986 67 N HN 0.398 nan 8.380 nan 0.000 0.428 68 A N 1.859 124.008 122.820 -1.118 0.000 1.883 68 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 68 A C 2.340 179.530 177.584 -0.656 0.000 1.186 68 A CA 1.071 52.158 52.037 -1.583 0.000 0.624 68 A CB -0.915 17.531 19.000 -0.923 0.000 0.822 68 A HN 0.291 nan 8.150 nan 0.000 0.444 69 L N -0.602 120.364 121.223 -0.429 0.000 1.989 69 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 69 L C 2.714 179.442 176.870 -0.237 0.000 1.071 69 L CA 1.972 56.624 54.840 -0.314 0.000 0.749 69 L CB -0.326 41.457 42.059 -0.460 0.000 0.890 69 L HN 0.346 nan 8.230 nan 0.000 0.431 70 R N -0.719 119.650 120.500 -0.219 0.000 2.081 70 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 70 R C 2.265 178.512 176.300 -0.089 0.000 1.131 70 R CA 1.782 57.809 56.100 -0.122 0.000 0.960 70 R CB -0.398 29.852 30.300 -0.082 0.000 0.856 70 R HN 0.458 nan 8.270 nan 0.000 0.436 71 S N 0.277 115.903 115.700 -0.122 0.000 2.388 71 S HA 0.045 4.515 4.470 -0.000 0.000 0.223 71 S C 1.635 176.214 174.600 -0.035 0.000 1.034 71 S CA 0.791 58.975 58.200 -0.026 0.000 0.963 71 S CB 0.166 63.443 63.200 0.129 0.000 0.827 71 S HN 0.162 nan 8.310 nan 0.000 0.481 72 M N 1.326 120.850 119.600 -0.127 0.000 2.563 72 M HA 0.272 4.752 4.480 -0.000 0.000 0.231 72 M C 0.403 176.720 176.300 0.029 0.000 1.136 72 M CA 0.133 55.370 55.300 -0.105 0.000 1.026 72 M CB -1.325 31.107 32.600 -0.281 0.000 1.597 72 M HN 0.165 nan 8.290 nan 0.000 0.495 73 Q N 1.543 121.347 119.800 0.006 0.000 2.276 73 Q HA 0.375 4.715 4.340 -0.000 0.000 0.267 73 Q C 1.021 177.059 176.000 0.064 0.000 1.135 73 Q CA 1.262 57.077 55.803 0.019 0.000 0.910 73 Q CB -0.293 28.434 28.738 -0.019 0.000 1.271 73 Q HN 0.684 nan 8.270 nan 0.000 0.417 74 G N 3.668 112.519 108.800 0.085 0.000 2.157 74 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.239 74 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.239 74 G C -0.215 174.753 174.900 0.114 0.000 0.982 74 G CA -0.164 44.984 45.100 0.081 0.000 0.650 74 G HN 0.604 nan 8.290 nan 0.000 0.527 75 F N 2.795 122.755 119.950 0.017 0.000 2.543 75 F HA 0.517 5.044 4.527 -0.000 0.000 0.375 75 F C -1.706 174.140 175.800 0.077 0.000 1.075 75 F CA -1.890 56.127 58.000 0.028 0.000 1.225 75 F CB 0.958 39.957 39.000 -0.003 0.000 1.099 75 F HN -0.055 nan 8.300 nan 0.000 0.561 76 P HA 0.043 nan 4.420 nan 0.000 0.269 76 P C -1.277 176.005 177.300 -0.029 0.000 1.252 76 P CA 0.379 63.352 63.100 -0.211 0.000 0.780 76 P CB 0.029 31.544 31.700 -0.309 0.000 0.829 77 F N 5.529 125.498 119.950 0.032 0.000 2.577 77 F HA 0.359 4.886 4.527 -0.000 0.000 0.344 77 F C -0.718 175.169 175.800 0.145 0.000 1.145 77 F CA -0.837 57.228 58.000 0.108 0.000 0.996 77 F CB 0.548 39.697 39.000 0.248 0.000 1.248 77 F HN 0.233 nan 8.300 nan 0.000 0.447 78 Y N 5.753 125.831 120.300 -0.370 0.000 3.018 78 Y HA -0.250 4.300 4.550 -0.000 0.000 0.181 78 Y C 0.763 176.584 175.900 -0.131 0.000 1.542 78 Y CA 1.101 59.017 58.100 -0.306 0.000 0.975 78 Y CB -1.797 36.414 38.460 -0.415 0.000 1.379 78 Y HN 0.811 nan 8.280 nan 0.000 0.423 79 D N -2.225 118.182 120.400 0.012 0.000 2.837 79 D HA -0.235 4.405 4.640 -0.000 0.000 0.195 79 D C 0.118 176.427 176.300 0.016 0.000 1.033 79 D CA 1.956 55.961 54.000 0.008 0.000 1.021 79 D CB -0.505 40.306 40.800 0.019 0.000 1.101 79 D HN 0.628 nan 8.370 nan 0.000 0.431 80 K N 0.126 120.555 120.400 0.049 0.000 2.427 80 K HA 0.426 4.746 4.320 -0.000 0.000 0.252 80 K C -2.732 173.924 176.600 0.092 0.000 0.931 80 K CA -1.854 54.469 56.287 0.060 0.000 0.793 80 K CB 3.036 35.578 32.500 0.069 0.000 1.211 80 K HN -0.137 nan 8.250 nan 0.000 0.426 81 P HA 0.076 nan 4.420 nan 0.000 0.271 81 P C -0.756 176.608 177.300 0.107 0.000 1.218 81 P CA -0.071 63.073 63.100 0.073 0.000 0.780 81 P CB 0.626 32.346 31.700 0.033 0.000 0.901 82 M N 2.082 121.765 119.600 0.139 0.000 2.314 82 M HA 0.361 4.840 4.480 -0.000 0.000 0.342 82 M C 0.836 177.169 176.300 0.055 0.000 1.171 82 M CA -0.065 55.304 55.300 0.114 0.000 1.098 82 M CB 1.249 33.938 32.600 0.148 0.000 1.559 82 M HN 0.185 nan 8.290 nan 0.000 0.459 83 R N 3.110 123.616 120.500 0.010 0.000 2.360 83 R HA 0.633 4.973 4.340 -0.000 0.000 0.318 83 R C -1.706 174.563 176.300 -0.052 0.000 0.950 83 R CA -0.346 55.750 56.100 -0.007 0.000 0.837 83 R CB 0.777 31.082 30.300 0.007 0.000 1.165 83 R HN 0.733 nan 8.270 nan 0.000 0.458 84 I N 4.000 124.541 120.570 -0.048 0.000 2.389 84 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 84 I C -0.226 175.838 176.117 -0.088 0.000 0.999 84 I CA -0.663 60.582 61.300 -0.092 0.000 1.129 84 I CB 2.064 40.000 38.000 -0.106 0.000 1.288 84 I HN 0.458 nan 8.210 nan 0.000 0.444 85 Q N 3.829 123.611 119.800 -0.030 0.000 2.445 85 Q HA 0.523 4.863 4.340 -0.000 0.000 0.281 85 Q C -1.452 174.514 176.000 -0.057 0.000 1.101 85 Q CA -0.980 54.808 55.803 -0.025 0.000 0.833 85 Q CB 2.400 31.205 28.738 0.111 0.000 1.416 85 Q HN 0.362 nan 8.270 nan 0.000 0.451 86 Y N 0.415 120.750 120.300 0.057 0.000 2.326 86 Y HA 0.325 4.875 4.550 -0.000 0.000 0.333 86 Y C 0.436 176.391 175.900 0.091 0.000 1.240 86 Y CA -0.388 57.749 58.100 0.061 0.000 1.365 86 Y CB 0.625 39.102 38.460 0.028 0.000 1.289 86 Y HN 0.618 nan 8.280 nan 0.000 0.548 87 A N 2.075 125.085 122.820 0.317 0.000 2.450 87 A HA 0.447 4.767 4.320 -0.000 0.000 0.255 87 A C 1.398 179.082 177.584 0.167 0.000 1.096 87 A CA -0.014 52.181 52.037 0.264 0.000 0.778 87 A CB 0.040 19.227 19.000 0.312 0.000 1.031 87 A HN 0.974 nan 8.150 nan 0.000 0.494 88 K N 1.620 122.082 120.400 0.104 0.000 2.063 88 K HA 0.033 4.353 4.320 -0.000 0.000 0.208 88 K C 1.015 177.644 176.600 0.048 0.000 1.048 88 K CA 2.176 58.495 56.287 0.053 0.000 0.928 88 K CB -1.020 31.488 32.500 0.013 0.000 0.713 88 K HN 1.372 nan 8.250 nan 0.000 0.442 89 T N -1.547 113.041 114.554 0.056 0.000 2.916 89 T HA 0.512 4.862 4.350 -0.000 0.000 0.292 89 T C -1.205 173.530 174.700 0.059 0.000 1.055 89 T CA -0.880 61.245 62.100 0.041 0.000 1.009 89 T CB 1.655 70.531 68.868 0.014 0.000 1.118 89 T HN 0.190 nan 8.240 nan 0.000 0.497 90 D N 1.539 121.970 120.400 0.051 0.000 2.382 90 D HA 0.355 4.995 4.640 -0.000 0.000 0.240 90 D C 0.411 176.722 176.300 0.018 0.000 1.146 90 D CA 0.065 54.101 54.000 0.060 0.000 0.897 90 D CB 0.583 41.412 40.800 0.048 0.000 1.197 90 D HN 0.530 nan 8.370 nan 0.000 0.432 91 S N 0.598 116.308 115.700 0.017 0.000 2.600 91 S HA 0.010 4.480 4.470 -0.000 0.000 0.265 91 S C 0.928 175.503 174.600 -0.041 0.000 1.325 91 S CA -0.704 57.478 58.200 -0.031 0.000 1.002 91 S CB 0.683 63.871 63.200 -0.019 0.000 0.921 91 S HN 0.356 nan 8.310 nan 0.000 0.554 92 D N 0.810 121.177 120.400 -0.056 0.000 2.221 92 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 92 D C 1.562 177.836 176.300 -0.043 0.000 0.982 92 D CA 0.852 54.823 54.000 -0.048 0.000 0.857 92 D CB -0.087 40.682 40.800 -0.051 0.000 0.934 92 D HN 0.454 nan 8.370 nan 0.000 0.475 93 I N 0.167 120.710 120.570 -0.044 0.000 2.500 93 I HA -0.180 3.990 4.170 -0.000 0.000 0.252 93 I C 1.757 177.837 176.117 -0.062 0.000 1.142 93 I CA 0.468 61.742 61.300 -0.044 0.000 1.451 93 I CB 0.288 38.267 38.000 -0.035 0.000 1.093 93 I HN -0.131 nan 8.210 nan 0.000 0.430 94 I N 0.927 121.449 120.570 -0.080 0.000 2.206 94 I HA -0.139 4.031 4.170 -0.000 0.000 0.239 94 I C 2.794 178.846 176.117 -0.107 0.000 1.078 94 I CA 1.593 62.807 61.300 -0.145 0.000 1.367 94 I CB -1.891 35.989 38.000 -0.200 0.000 1.078 94 I HN 0.193 nan 8.210 nan 0.000 0.413 95 A N 1.072 123.852 122.820 -0.065 0.000 1.845 95 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 95 A C 1.842 179.403 177.584 -0.037 0.000 1.195 95 A CA 2.186 54.198 52.037 -0.041 0.000 0.616 95 A CB -0.939 18.046 19.000 -0.025 0.000 0.832 95 A HN 0.415 nan 8.150 nan 0.000 0.443 96 K N 0.000 120.379 120.400 -0.035 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 96 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543