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 3f62_1_A DATA FIRST_RESID 18 DATA SEQUENCE GAMVETKCPN LDIVTSSGEF HcSGCVEHMP EFSYMYWLAK DMKSDEDTKF DATA SEQUENCE IEHLGDGINE DETVRTTDGG ITTLRKVLHV TDTNKFAHYR FTcVLTTLDG DATA SEQUENCE VSKKNIWL 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 18 G C 0.000 174.901 174.900 0.002 0.000 0.946 18 G CA 0.000 45.101 45.100 0.002 0.000 0.502 19 A N 1.118 123.939 122.820 0.002 0.000 2.492 19 A HA 0.607 4.928 4.320 0.002 0.000 0.254 19 A C 0.758 178.343 177.584 0.002 0.000 1.091 19 A CA 0.295 52.333 52.037 0.002 0.000 0.768 19 A CB -0.120 18.881 19.000 0.002 0.000 1.028 19 A HN 0.340 nan 8.150 nan 0.000 0.498 20 M N 3.946 123.547 119.600 0.001 0.000 3.654 20 M HA 0.264 4.745 4.480 0.002 0.000 0.212 20 M C -0.279 176.022 176.300 0.001 0.000 1.354 20 M CA -0.026 55.275 55.300 0.001 0.000 1.564 20 M CB -0.739 31.861 32.600 0.001 0.000 1.056 20 M HN 0.603 nan 8.290 nan 0.000 0.608 21 V N -3.246 116.668 119.914 0.001 0.000 3.159 21 V HA 0.568 4.690 4.120 0.002 0.000 0.308 21 V C -0.346 175.748 176.094 -0.000 0.000 1.190 21 V CA -1.261 61.039 62.300 -0.000 0.000 1.037 21 V CB 1.796 33.619 31.823 0.000 0.000 1.060 21 V HN 0.388 nan 8.190 nan 0.000 0.437 22 E N 0.700 120.899 120.200 -0.001 0.000 2.422 22 E HA 0.335 4.686 4.350 0.002 0.000 0.260 22 E C -0.435 176.165 176.600 -0.001 0.000 1.108 22 E CA 0.023 56.422 56.400 -0.002 0.000 0.943 22 E CB 0.651 30.349 29.700 -0.003 0.000 0.961 22 E HN 0.816 nan 8.360 nan 0.000 0.443 23 T N 2.814 117.367 114.554 -0.000 0.000 2.744 23 T HA 0.198 4.549 4.350 0.002 0.000 0.291 23 T C -0.209 174.490 174.700 -0.002 0.000 0.957 23 T CA -0.598 61.503 62.100 0.000 0.000 1.002 23 T CB 0.626 69.495 68.868 0.003 0.000 0.919 23 T HN 0.187 nan 8.240 nan 0.000 0.468 24 K N 2.230 122.628 120.400 -0.003 0.000 2.258 24 K HA 0.498 4.819 4.320 0.002 0.000 0.284 24 K C -0.766 175.830 176.600 -0.006 0.000 1.051 24 K CA -0.503 55.781 56.287 -0.005 0.000 0.923 24 K CB 0.624 33.121 32.500 -0.006 0.000 1.046 24 K HN 0.581 nan 8.250 nan 0.000 0.474 25 C N 3.726 123.022 119.300 -0.007 0.000 2.455 25 C HA 0.367 4.828 4.460 0.002 0.000 0.320 25 C C -0.812 174.168 174.990 -0.017 0.000 1.226 25 C CA -1.123 57.889 59.018 -0.010 0.000 1.569 25 C CB 1.179 28.918 27.740 -0.002 0.000 2.200 25 C HN 0.788 nan 8.230 nan 0.000 0.491 26 P HA 0.049 nan 4.420 nan 0.000 0.245 26 P C 0.160 177.444 177.300 -0.027 0.000 1.203 26 P CA 0.573 63.656 63.100 -0.030 0.000 0.792 26 P CB 0.040 31.711 31.700 -0.049 0.000 0.997 27 N N 0.126 118.812 118.700 -0.024 0.000 2.725 27 N HA -0.136 4.605 4.740 0.002 0.000 0.251 27 N C -0.379 175.117 175.510 -0.023 0.000 1.031 27 N CA 0.295 53.334 53.050 -0.018 0.000 0.720 27 N CB -1.751 36.730 38.487 -0.010 0.000 0.930 27 N HN 0.273 nan 8.380 nan 0.000 0.543 28 L N 0.170 121.370 121.223 -0.037 0.000 2.540 28 L HA 0.026 4.368 4.340 0.002 0.000 0.276 28 L C 0.635 177.487 176.870 -0.031 0.000 1.212 28 L CA 0.802 55.610 54.840 -0.053 0.000 0.893 28 L CB 0.352 42.360 42.059 -0.084 0.000 1.138 28 L HN 0.277 nan 8.230 nan 0.000 0.491 29 D N 3.850 124.239 120.400 -0.018 0.000 2.732 29 D HA 0.532 5.173 4.640 0.002 0.000 0.229 29 D C -1.030 175.297 176.300 0.044 0.000 1.152 29 D CA -0.373 53.636 54.000 0.016 0.000 0.854 29 D CB 1.702 42.517 40.800 0.026 0.000 1.590 29 D HN 0.234 nan 8.370 nan 0.000 0.468 30 I N 2.574 123.195 120.570 0.085 0.000 2.447 30 I HA 0.387 4.558 4.170 0.002 0.000 0.287 30 I C -0.580 175.660 176.117 0.205 0.000 1.023 30 I CA -1.023 60.382 61.300 0.175 0.000 1.083 30 I CB 2.003 40.119 38.000 0.194 0.000 1.245 30 I HN 0.107 nan 8.210 nan 0.000 0.434 31 V N 4.319 124.378 119.914 0.242 0.000 2.547 31 V HA 0.506 4.628 4.120 0.002 0.000 0.299 31 V C 0.259 176.517 176.094 0.274 0.000 1.040 31 V CA -0.474 61.937 62.300 0.185 0.000 0.913 31 V CB 2.246 34.109 31.823 0.067 0.000 0.992 31 V HN 0.837 nan 8.190 nan 0.000 0.449 32 T N 0.998 115.673 114.554 0.201 0.000 2.859 32 T HA 0.790 5.142 4.350 0.002 0.000 0.281 32 T C -0.178 174.551 174.700 0.048 0.000 1.005 32 T CA -0.347 61.847 62.100 0.157 0.000 1.025 32 T CB 1.656 70.605 68.868 0.135 0.000 0.977 32 T HN 0.899 nan 8.240 nan 0.000 0.458 33 S N 1.346 117.061 115.700 0.026 0.000 2.732 33 S HA 0.648 5.120 4.470 0.002 0.000 0.293 33 S C -0.069 174.496 174.600 -0.058 0.000 1.159 33 S CA -0.925 57.271 58.200 -0.007 0.000 0.847 33 S CB 1.170 64.381 63.200 0.019 0.000 1.169 33 S HN 0.909 nan 8.310 nan 0.000 0.501 34 S N 0.153 115.828 115.700 -0.042 0.000 2.629 34 S HA 0.391 4.862 4.470 0.002 0.000 0.302 34 S C 1.517 176.060 174.600 -0.094 0.000 1.244 34 S CA 1.033 59.197 58.200 -0.061 0.000 1.098 34 S CB -1.306 61.875 63.200 -0.032 0.000 0.858 34 S HN 2.329 nan 8.310 nan 0.000 0.502 35 G N 3.800 112.505 108.800 -0.159 0.000 2.175 35 G HA2 -0.234 3.727 3.960 0.002 0.000 0.265 35 G HA3 -0.234 3.727 3.960 0.002 0.000 0.265 35 G C -0.204 174.495 174.900 -0.335 0.000 0.979 35 G CA 0.708 45.687 45.100 -0.203 0.000 0.663 35 G HN 0.703 nan 8.290 nan 0.000 0.533 36 E N -1.256 118.690 120.200 -0.422 0.000 2.314 36 E HA 0.638 4.989 4.350 0.002 0.000 0.272 36 E C -1.237 174.993 176.600 -0.617 0.000 0.884 36 E CA -0.921 55.158 56.400 -0.534 0.000 0.753 36 E CB 1.415 30.885 29.700 -0.383 0.000 1.213 36 E HN 0.052 nan 8.360 nan 0.000 0.432 37 F N 1.213 120.920 119.950 -0.405 0.000 2.444 37 F HA 0.342 4.874 4.527 0.009 0.000 0.342 37 F C -0.155 175.555 175.800 -0.148 0.000 1.121 37 F CA -0.684 57.190 58.000 -0.209 0.000 0.997 37 F CB 1.081 39.847 39.000 -0.391 0.000 1.130 37 F HN 0.396 nan 8.300 nan 0.000 0.454 38 H N 1.493 120.710 119.070 0.245 0.000 2.595 38 H HA 0.358 4.915 4.556 0.001 0.000 0.313 38 H C -0.589 174.898 175.328 0.265 0.000 1.023 38 H CA -0.629 55.541 56.048 0.202 0.000 1.218 38 H CB 1.192 31.009 29.762 0.092 0.000 1.403 38 H HN 0.731 nan 8.280 nan 0.000 0.477 39 c N 4.094 122.922 118.600 0.380 0.000 2.365 39 c HA 0.784 5.355 4.570 0.002 0.000 0.351 39 c C 0.033 174.168 174.090 0.076 0.000 1.240 39 c CA -0.236 56.183 56.329 0.151 0.000 2.062 39 c CB -0.754 41.671 42.510 -0.141 0.000 2.387 39 c HN 0.960 nan 8.230 nan 0.000 0.537 40 S N 3.809 119.524 115.700 0.025 0.000 2.546 40 S HA 0.954 5.426 4.470 0.002 0.000 0.274 40 S C -0.635 173.951 174.600 -0.025 0.000 1.121 40 S CA -0.152 58.056 58.200 0.013 0.000 0.887 40 S CB 1.639 64.861 63.200 0.038 0.000 1.094 40 S HN 1.690 nan 8.310 nan 0.000 0.474 41 G N -0.201 108.582 108.800 -0.028 0.000 2.632 41 G HA2 0.587 4.548 3.960 0.002 0.000 0.292 41 G HA3 0.587 4.548 3.960 0.002 0.000 0.292 41 G C -0.720 174.165 174.900 -0.025 0.000 1.465 41 G CA -0.201 44.876 45.100 -0.038 0.000 0.824 41 G HN 1.681 nan 8.290 nan 0.000 0.509 42 C N -0.829 118.459 119.300 -0.021 0.000 2.562 42 C HA 0.932 5.393 4.460 0.002 0.000 0.332 42 C C -0.104 174.881 174.990 -0.009 0.000 1.201 42 C CA -1.183 57.829 59.018 -0.009 0.000 1.803 42 C CB 1.070 28.809 27.740 -0.002 0.000 2.328 42 C HN 1.319 nan 8.230 nan 0.000 0.500 43 V N 1.192 121.107 119.914 0.002 0.000 2.888 43 V HA 0.561 4.682 4.120 0.002 0.000 0.309 43 V C 0.056 176.168 176.094 0.029 0.000 1.114 43 V CA 0.068 62.376 62.300 0.013 0.000 0.940 43 V CB 1.824 33.651 31.823 0.007 0.000 1.021 43 V HN 1.131 nan 8.190 nan 0.000 0.426 44 E N 3.802 124.033 120.200 0.052 0.000 2.364 44 E HA 0.069 4.420 4.350 0.002 0.000 0.203 44 E C -0.254 176.409 176.600 0.105 0.000 0.888 44 E CA 0.121 56.559 56.400 0.064 0.000 0.989 44 E CB 0.348 30.082 29.700 0.057 0.000 0.985 44 E HN 0.864 nan 8.360 nan 0.000 0.499 45 H N 1.508 120.586 119.070 0.012 0.000 2.552 45 H HA 0.209 4.765 4.556 0.000 0.000 0.311 45 H C 0.180 175.531 175.328 0.039 0.000 1.071 45 H CA -0.053 56.006 56.048 0.018 0.000 1.307 45 H CB 0.237 30.003 29.762 0.007 0.000 1.416 45 H HN -0.058 nan 8.280 nan 0.000 0.464 46 M N 5.655 125.039 119.600 -0.360 0.000 2.303 46 M HA -0.157 4.325 4.480 0.002 0.000 0.189 46 M C -1.860 174.425 176.300 -0.024 0.000 0.688 46 M CA 0.202 55.370 55.300 -0.220 0.000 0.479 46 M CB -1.560 30.834 32.600 -0.344 0.000 1.094 46 M HN 0.622 nan 8.290 nan 0.000 0.907 47 P HA -0.181 nan 4.420 nan 0.000 0.222 47 P C 1.287 178.596 177.300 0.014 0.000 1.147 47 P CA 1.670 64.778 63.100 0.013 0.000 0.790 47 P CB -0.138 31.567 31.700 0.008 0.000 0.780 48 E N 0.205 120.403 120.200 -0.003 0.000 2.204 48 E HA -0.156 4.195 4.350 0.002 0.000 0.195 48 E C 0.385 176.871 176.600 -0.190 0.000 0.990 48 E CA 0.723 57.066 56.400 -0.095 0.000 0.821 48 E CB -1.179 28.434 29.700 -0.145 0.000 0.750 48 E HN 0.308 nan 8.360 nan 0.000 0.477 49 F N 2.503 122.455 119.950 0.003 0.000 2.573 49 F HA 0.255 4.783 4.527 0.001 0.000 0.349 49 F C 0.263 176.079 175.800 0.026 0.000 1.213 49 F CA -0.293 57.730 58.000 0.037 0.000 1.300 49 F CB 0.276 39.283 39.000 0.011 0.000 1.661 49 F HN -0.067 nan 8.300 nan 0.000 0.616 50 S N 1.129 116.924 115.700 0.159 0.000 2.547 50 S HA 0.829 5.301 4.470 0.002 0.000 0.270 50 S C -1.346 173.341 174.600 0.146 0.000 1.150 50 S CA -0.843 57.375 58.200 0.030 0.000 0.850 50 S CB 1.979 65.180 63.200 0.001 0.000 1.118 50 S HN 0.377 nan 8.310 nan 0.000 0.461 51 Y N -1.082 119.256 120.300 0.063 0.000 2.656 51 Y HA 0.794 5.346 4.550 0.004 0.000 0.334 51 Y C -1.013 174.943 175.900 0.093 0.000 1.179 51 Y CA -1.347 56.796 58.100 0.071 0.000 1.050 51 Y CB 1.354 39.860 38.460 0.077 0.000 1.308 51 Y HN 0.936 nan 8.280 nan 0.000 0.456 52 M N 3.281 123.039 119.600 0.263 0.000 2.457 52 M HA 0.726 5.208 4.480 0.002 0.000 0.300 52 M C -2.106 174.343 176.300 0.249 0.000 1.141 52 M CA -0.613 54.747 55.300 0.100 0.000 0.901 52 M CB 2.518 35.106 32.600 -0.020 0.000 1.687 52 M HN 0.871 nan 8.290 nan 0.000 0.449 53 Y N 0.532 120.820 120.300 -0.019 0.000 2.656 53 Y HA 0.736 5.287 4.550 0.001 0.000 0.334 53 Y C -2.294 173.590 175.900 -0.027 0.000 1.179 53 Y CA -1.487 56.641 58.100 0.046 0.000 1.050 53 Y CB 0.728 39.257 38.460 0.114 0.000 1.308 53 Y HN 0.720 nan 8.280 nan 0.000 0.456 54 W N 2.181 123.597 121.300 0.193 0.000 2.516 54 W HA 0.813 5.478 4.660 0.008 0.000 0.343 54 W C -1.065 175.608 176.519 0.257 0.000 1.094 54 W CA -0.689 56.722 57.345 0.110 0.000 1.250 54 W CB 1.727 31.229 29.460 0.069 0.000 1.308 54 W HN 0.462 nan 8.180 nan 0.000 0.588 55 L N 2.041 123.554 121.223 0.482 0.000 2.350 55 L HA 0.937 5.278 4.340 0.002 0.000 0.260 55 L C -0.368 176.702 176.870 0.333 0.000 1.015 55 L CA -1.366 53.696 54.840 0.371 0.000 0.821 55 L CB 1.892 44.091 42.059 0.234 0.000 1.370 55 L HN 0.485 nan 8.230 nan 0.000 0.416 56 A N 1.621 124.573 122.820 0.221 0.000 2.520 56 A HA 0.737 5.059 4.320 0.002 0.000 0.298 56 A C -1.458 176.148 177.584 0.037 0.000 1.051 56 A CA -0.589 51.512 52.037 0.108 0.000 0.690 56 A CB 2.162 21.297 19.000 0.225 0.000 1.281 56 A HN 0.614 nan 8.150 nan 0.000 0.402 57 K N 1.597 121.908 120.400 -0.148 0.000 2.541 57 K HA 0.282 4.603 4.320 0.002 0.000 0.250 57 K C -1.505 174.765 176.600 -0.550 0.000 0.950 57 K CA -0.592 55.553 56.287 -0.238 0.000 0.805 57 K CB 1.479 33.857 32.500 -0.204 0.000 1.166 57 K HN 0.745 nan 8.250 nan 0.000 0.430 58 D N 4.948 124.875 120.400 -0.789 0.000 2.368 58 D HA -0.012 4.629 4.640 0.002 0.000 0.268 58 D C 0.795 176.837 176.300 -0.430 0.000 1.298 58 D CA 0.135 53.547 54.000 -0.981 0.000 0.938 58 D CB 0.781 41.111 40.800 -0.784 0.000 1.101 58 D HN 0.481 nan 8.370 nan 0.000 0.509 59 M N 3.087 122.508 119.600 -0.299 0.000 2.541 59 M HA -0.020 4.461 4.480 0.002 0.000 0.252 59 M C 1.606 177.886 176.300 -0.033 0.000 1.125 59 M CA 0.531 55.789 55.300 -0.069 0.000 1.091 59 M CB -0.427 32.276 32.600 0.173 0.000 1.420 59 M HN 0.346 nan 8.290 nan 0.000 0.486 60 K N 0.921 121.265 120.400 -0.092 0.000 2.444 60 K HA 0.027 4.349 4.320 0.002 0.000 0.193 60 K C 0.325 176.859 176.600 -0.110 0.000 1.024 60 K CA 0.128 56.345 56.287 -0.117 0.000 1.077 60 K CB 0.484 32.856 32.500 -0.213 0.000 0.833 60 K HN 0.276 nan 8.250 nan 0.000 0.517 61 S N -0.666 114.962 115.700 -0.120 0.000 2.806 61 S HA 0.158 4.629 4.470 0.002 0.000 0.306 61 S C -0.264 174.289 174.600 -0.079 0.000 1.167 61 S CA -0.664 57.482 58.200 -0.090 0.000 0.847 61 S CB 1.210 64.359 63.200 -0.086 0.000 1.216 61 S HN 0.229 nan 8.310 nan 0.000 0.532 62 D N -0.403 119.963 120.400 -0.057 0.000 2.525 62 D HA 0.175 4.816 4.640 0.002 0.000 0.229 62 D C 0.016 176.289 176.300 -0.046 0.000 1.202 62 D CA -0.225 53.745 54.000 -0.049 0.000 0.828 62 D CB 0.044 40.823 40.800 -0.034 0.000 1.008 62 D HN 0.401 nan 8.370 nan 0.000 0.493 63 E N 1.293 121.461 120.200 -0.055 0.000 2.398 63 E HA 0.074 4.425 4.350 0.002 0.000 0.263 63 E C -0.066 176.504 176.600 -0.049 0.000 1.046 63 E CA -0.280 56.096 56.400 -0.041 0.000 0.908 63 E CB 0.607 30.290 29.700 -0.027 0.000 0.963 63 E HN 0.067 nan 8.360 nan 0.000 0.431 64 D N 1.534 121.911 120.400 -0.038 0.000 2.362 64 D HA 0.020 4.661 4.640 0.002 0.000 0.238 64 D C -0.256 176.016 176.300 -0.048 0.000 1.212 64 D CA 0.354 54.327 54.000 -0.045 0.000 0.902 64 D CB 0.363 41.135 40.800 -0.047 0.000 1.180 64 D HN 0.379 nan 8.370 nan 0.000 0.445 65 T N 1.868 116.388 114.554 -0.056 0.000 2.928 65 T HA 0.124 4.476 4.350 0.002 0.000 0.305 65 T C 0.505 175.160 174.700 -0.074 0.000 1.035 65 T CA 0.198 62.267 62.100 -0.051 0.000 1.145 65 T CB 0.482 69.321 68.868 -0.049 0.000 0.963 65 T HN 0.121 nan 8.240 nan 0.000 0.545 66 K N 1.443 121.835 120.400 -0.013 0.000 2.385 66 K HA 0.509 4.830 4.320 0.002 0.000 0.248 66 K C -0.743 175.895 176.600 0.064 0.000 0.955 66 K CA -0.855 55.426 56.287 -0.010 0.000 0.816 66 K CB 1.340 33.922 32.500 0.137 0.000 1.250 66 K HN 0.302 nan 8.250 nan 0.000 0.434 67 F N 1.836 121.937 119.950 0.251 0.000 2.450 67 F HA 0.029 4.556 4.527 0.001 0.000 0.339 67 F C 1.907 177.773 175.800 0.111 0.000 1.146 67 F CA -0.561 57.549 58.000 0.183 0.000 1.267 67 F CB 0.088 39.150 39.000 0.104 0.000 1.178 67 F HN 0.401 nan 8.300 nan 0.000 0.585 68 I N 1.278 122.024 120.570 0.293 0.000 2.264 68 I HA -0.225 3.947 4.170 0.002 0.000 0.248 68 I C 2.254 178.397 176.117 0.043 0.000 1.111 68 I CA 1.315 62.697 61.300 0.136 0.000 1.382 68 I CB -1.050 37.001 38.000 0.084 0.000 1.060 68 I HN 0.633 nan 8.210 nan 0.000 0.418 69 E N 0.808 120.974 120.200 -0.056 0.000 2.478 69 E HA -0.202 4.150 4.350 0.002 0.000 0.198 69 E C 0.708 177.220 176.600 -0.148 0.000 1.046 69 E CA 1.016 57.320 56.400 -0.160 0.000 0.870 69 E CB -0.690 28.843 29.700 -0.277 0.000 0.818 69 E HN 0.639 nan 8.360 nan 0.000 0.527 70 H N -0.013 119.154 119.070 0.162 0.000 2.528 70 H HA 0.333 4.889 4.556 0.000 0.000 0.282 70 H C 1.211 176.630 175.328 0.153 0.000 1.097 70 H CA -0.267 55.868 56.048 0.145 0.000 1.121 70 H CB 0.470 30.323 29.762 0.151 0.000 1.590 70 H HN 0.014 nan 8.280 nan 0.000 0.553 71 L N -0.312 121.055 121.223 0.240 0.000 2.585 71 L HA 0.280 4.621 4.340 0.002 0.000 0.226 71 L C 1.271 178.296 176.870 0.259 0.000 1.113 71 L CA 0.224 55.230 54.840 0.277 0.000 0.876 71 L CB 0.168 42.389 42.059 0.270 0.000 1.072 71 L HN 0.487 nan 8.230 nan 0.000 0.468 72 G N 0.594 109.505 108.800 0.186 0.000 2.593 72 G HA2 -0.243 3.718 3.960 0.002 0.000 0.237 72 G HA3 -0.243 3.718 3.960 0.002 0.000 0.237 72 G C -0.656 174.334 174.900 0.149 0.000 1.312 72 G CA -0.484 44.702 45.100 0.143 0.000 0.896 72 G HN 0.170 nan 8.290 nan 0.000 0.574 73 D N 0.988 121.456 120.400 0.114 0.000 2.357 73 D HA 0.491 5.133 4.640 0.002 0.000 0.242 73 D C 1.367 177.775 176.300 0.181 0.000 1.153 73 D CA 1.893 55.953 54.000 0.100 0.000 0.918 73 D CB 0.646 41.478 40.800 0.054 0.000 1.181 73 D HN 1.954 nan 8.370 nan 0.000 0.435 74 G N 0.003 108.889 108.800 0.144 0.000 2.179 74 G HA2 -0.196 3.765 3.960 0.002 0.000 0.220 74 G HA3 -0.196 3.765 3.960 0.002 0.000 0.220 74 G C 0.165 175.158 174.900 0.156 0.000 0.990 74 G CA 0.005 45.220 45.100 0.192 0.000 0.646 74 G HN 0.520 nan 8.290 nan 0.000 0.517 75 I N 0.943 121.528 120.570 0.025 0.000 2.775 75 I HA 0.561 4.732 4.170 0.002 0.000 0.295 75 I C -1.872 174.163 176.117 -0.137 0.000 1.287 75 I CA -0.854 60.330 61.300 -0.193 0.000 1.029 75 I CB 1.951 39.585 38.000 -0.609 0.000 1.282 75 I HN 0.335 nan 8.210 nan 0.000 0.426 76 N N 5.241 123.853 118.700 -0.146 0.000 2.745 76 N HA 0.268 5.009 4.740 0.002 0.000 0.256 76 N C -2.128 173.345 175.510 -0.061 0.000 1.268 76 N CA -0.838 52.162 53.050 -0.083 0.000 0.887 76 N CB 1.941 40.397 38.487 -0.053 0.000 1.575 76 N HN 0.622 nan 8.380 nan 0.000 0.496 77 E N 0.800 120.979 120.200 -0.035 0.000 2.195 77 E HA 0.437 4.788 4.350 0.002 0.000 0.271 77 E C -1.239 175.396 176.600 0.058 0.000 0.923 77 E CA -0.647 55.744 56.400 -0.014 0.000 0.790 77 E CB 1.410 31.145 29.700 0.058 0.000 1.155 77 E HN 0.364 nan 8.360 nan 0.000 0.402 78 D N 1.932 122.378 120.400 0.076 0.000 2.354 78 D HA 0.093 4.734 4.640 0.002 0.000 0.247 78 D C -0.007 176.338 176.300 0.075 0.000 1.138 78 D CA -0.293 53.758 54.000 0.085 0.000 0.958 78 D CB 0.750 41.615 40.800 0.108 0.000 1.144 78 D HN 0.367 nan 8.370 nan 0.000 0.458 79 E N 0.200 120.432 120.200 0.054 0.000 2.413 79 E HA 0.048 4.399 4.350 0.002 0.000 0.263 79 E C -0.059 176.578 176.600 0.062 0.000 1.015 79 E CA 0.299 56.727 56.400 0.048 0.000 0.916 79 E CB 0.179 29.894 29.700 0.025 0.000 0.947 79 E HN 0.244 nan 8.360 nan 0.000 0.440 80 T N 1.474 116.069 114.554 0.068 0.000 2.940 80 T HA 0.137 4.488 4.350 0.002 0.000 0.309 80 T C 0.230 174.961 174.700 0.051 0.000 1.056 80 T CA -0.264 61.878 62.100 0.070 0.000 1.137 80 T CB 0.475 69.388 68.868 0.076 0.000 0.976 80 T HN 0.114 nan 8.240 nan 0.000 0.547 81 V N 4.093 124.037 119.914 0.051 0.000 2.398 81 V HA 0.458 4.579 4.120 0.002 0.000 0.286 81 V C 0.318 176.432 176.094 0.034 0.000 1.026 81 V CA -0.794 61.530 62.300 0.040 0.000 0.868 81 V CB 1.361 33.210 31.823 0.044 0.000 0.982 81 V HN 0.705 nan 8.190 nan 0.000 0.443 82 R N 3.381 123.896 120.500 0.025 0.000 2.343 82 R HA 0.675 5.016 4.340 0.002 0.000 0.320 82 R C -0.399 175.910 176.300 0.015 0.000 0.956 82 R CA -0.167 55.945 56.100 0.019 0.000 0.836 82 R CB 1.391 31.700 30.300 0.014 0.000 1.151 82 R HN 0.917 nan 8.270 nan 0.000 0.450 83 T N 0.063 114.626 114.554 0.015 0.000 2.906 83 T HA 0.566 4.918 4.350 0.002 0.000 0.295 83 T C -0.591 174.115 174.700 0.010 0.000 1.075 83 T CA -0.745 61.362 62.100 0.012 0.000 1.005 83 T CB 2.100 70.977 68.868 0.015 0.000 1.136 83 T HN 0.401 nan 8.240 nan 0.000 0.498 84 T N 1.476 116.035 114.554 0.009 0.000 2.886 84 T HA 0.720 5.072 4.350 0.002 0.000 0.292 84 T C -1.477 173.228 174.700 0.008 0.000 1.012 84 T CA -0.615 61.490 62.100 0.009 0.000 0.982 84 T CB 1.710 70.583 68.868 0.007 0.000 1.018 84 T HN 0.899 nan 8.240 nan 0.000 0.451 85 D N 0.150 120.556 120.400 0.009 0.000 2.927 85 D HA 0.505 5.147 4.640 0.002 0.000 0.219 85 D C 0.757 177.063 176.300 0.009 0.000 1.248 85 D CA 0.400 54.405 54.000 0.008 0.000 0.861 85 D CB 1.052 41.857 40.800 0.008 0.000 1.677 85 D HN 0.819 nan 8.370 nan 0.000 0.511 86 G N 2.054 110.859 108.800 0.008 0.000 2.283 86 G HA2 0.048 4.009 3.960 0.002 0.000 0.280 86 G HA3 0.048 4.009 3.960 0.002 0.000 0.280 86 G C 1.106 176.012 174.900 0.011 0.000 1.029 86 G CA 0.967 46.072 45.100 0.009 0.000 0.840 86 G HN 1.719 nan 8.290 nan 0.000 0.505 87 G N -1.983 106.824 108.800 0.012 0.000 2.159 87 G HA2 -0.181 3.780 3.960 0.002 0.000 0.256 87 G HA3 -0.181 3.780 3.960 0.002 0.000 0.256 87 G C 0.161 175.073 174.900 0.019 0.000 0.977 87 G CA 0.455 45.565 45.100 0.016 0.000 0.652 87 G HN 1.233 nan 8.290 nan 0.000 0.531 88 I N 1.517 122.097 120.570 0.015 0.000 2.406 88 I HA 0.408 4.579 4.170 0.002 0.000 0.290 88 I C 0.358 176.483 176.117 0.013 0.000 0.999 88 I CA -0.463 60.847 61.300 0.016 0.000 1.124 88 I CB 1.408 39.416 38.000 0.013 0.000 1.289 88 I HN -0.040 nan 8.210 nan 0.000 0.441 89 T N 4.915 119.477 114.554 0.013 0.000 2.806 89 T HA 0.390 4.742 4.350 0.002 0.000 0.290 89 T C 0.339 175.044 174.700 0.009 0.000 0.966 89 T CA -0.140 61.966 62.100 0.011 0.000 1.060 89 T CB 0.937 69.811 68.868 0.010 0.000 0.927 89 T HN 0.515 nan 8.240 nan 0.000 0.485 90 T N 4.120 118.680 114.554 0.009 0.000 2.823 90 T HA 0.559 4.910 4.350 0.002 0.000 0.279 90 T C -0.281 174.425 174.700 0.011 0.000 0.998 90 T CA -0.610 61.495 62.100 0.008 0.000 0.994 90 T CB 0.560 69.434 68.868 0.011 0.000 0.960 90 T HN 0.321 nan 8.240 nan 0.000 0.448 91 L N 3.773 124.999 121.223 0.006 0.000 2.307 91 L HA 0.646 4.987 4.340 0.002 0.000 0.284 91 L C 0.317 177.197 176.870 0.015 0.000 1.023 91 L CA -0.851 53.996 54.840 0.012 0.000 0.810 91 L CB 1.411 43.473 42.059 0.004 0.000 1.231 91 L HN 0.386 nan 8.230 nan 0.000 0.423 92 R N 2.723 123.245 120.500 0.037 0.000 2.686 92 R HA 0.602 4.943 4.340 0.002 0.000 0.283 92 R C -1.135 175.214 176.300 0.081 0.000 0.978 92 R CA -0.988 55.148 56.100 0.060 0.000 0.897 92 R CB 3.054 33.402 30.300 0.079 0.000 1.192 92 R HN 0.433 nan 8.270 nan 0.000 0.457 93 K N 2.126 122.598 120.400 0.120 0.000 2.581 93 K HA 0.287 4.608 4.320 0.002 0.000 0.249 93 K C -1.416 175.352 176.600 0.279 0.000 0.966 93 K CA -0.541 55.855 56.287 0.181 0.000 0.811 93 K CB 2.209 34.821 32.500 0.185 0.000 1.223 93 K HN 0.295 nan 8.250 nan 0.000 0.438 94 V N 4.951 124.904 119.914 0.065 0.000 2.439 94 V HA 0.352 4.474 4.120 0.002 0.000 0.282 94 V C -0.422 175.446 176.094 -0.378 0.000 1.039 94 V CA -0.828 61.316 62.300 -0.258 0.000 0.913 94 V CB 1.205 32.725 31.823 -0.505 0.000 0.983 94 V HN 0.603 nan 8.190 nan 0.000 0.460 95 L N 5.525 126.355 121.223 -0.655 0.000 2.305 95 L HA 0.566 4.907 4.340 0.002 0.000 0.284 95 L C -0.477 175.919 176.870 -0.789 0.000 1.013 95 L CA -0.002 54.311 54.840 -0.879 0.000 0.819 95 L CB 1.092 42.158 42.059 -1.654 0.000 1.227 95 L HN 0.658 nan 8.230 nan 0.000 0.417 96 H N 3.850 122.648 119.070 -0.454 0.000 2.594 96 H HA 0.510 5.068 4.556 0.003 0.000 0.304 96 H C -0.679 174.403 175.328 -0.411 0.000 1.068 96 H CA -0.465 55.352 56.048 -0.384 0.000 1.308 96 H CB 1.211 30.818 29.762 -0.258 0.000 1.409 96 H HN 0.383 nan 8.280 nan 0.000 0.460 97 V N 3.824 123.530 119.914 -0.346 0.000 2.293 97 V HA 0.090 4.211 4.120 0.002 0.000 0.275 97 V C 1.136 177.148 176.094 -0.137 0.000 1.021 97 V CA -0.250 61.866 62.300 -0.307 0.000 0.815 97 V CB 0.837 32.419 31.823 -0.403 0.000 1.025 97 V HN 1.030 nan 8.190 nan 0.000 0.448 98 T N -0.991 113.532 114.554 -0.052 0.000 3.040 98 T HA 0.055 4.406 4.350 0.002 0.000 0.252 98 T C 0.652 175.372 174.700 0.033 0.000 1.064 98 T CA 0.341 62.430 62.100 -0.019 0.000 1.110 98 T CB 0.195 69.046 68.868 -0.028 0.000 0.921 98 T HN 0.452 nan 8.240 nan 0.000 0.480 99 D N 2.669 123.138 120.400 0.116 0.000 2.518 99 D HA 0.228 4.869 4.640 0.002 0.000 0.230 99 D C 1.413 177.825 176.300 0.187 0.000 1.138 99 D CA -0.017 54.058 54.000 0.125 0.000 0.964 99 D CB 1.125 41.985 40.800 0.099 0.000 1.011 99 D HN 0.413 nan 8.370 nan 0.000 0.517 100 T N 0.058 114.683 114.554 0.119 0.000 2.951 100 T HA -0.117 4.234 4.350 0.002 0.000 0.268 100 T C 1.644 176.413 174.700 0.115 0.000 1.073 100 T CA 0.388 62.573 62.100 0.141 0.000 1.134 100 T CB 0.077 68.992 68.868 0.077 0.000 0.884 100 T HN 0.203 nan 8.240 nan 0.000 0.479 101 N N 1.744 120.478 118.700 0.057 0.000 2.043 101 N HA -0.166 4.575 4.740 0.002 0.000 0.193 101 N C 1.947 177.448 175.510 -0.015 0.000 1.037 101 N CA 1.616 54.680 53.050 0.024 0.000 0.851 101 N CB -0.274 38.219 38.487 0.010 0.000 1.027 101 N HN 0.541 nan 8.380 nan 0.000 0.422 102 K N -0.369 119.956 120.400 -0.124 0.000 2.103 102 K HA -0.128 4.194 4.320 0.002 0.000 0.207 102 K C 0.617 176.943 176.600 -0.456 0.000 1.048 102 K CA 1.269 57.325 56.287 -0.385 0.000 0.930 102 K CB -0.080 31.999 32.500 -0.701 0.000 0.716 102 K HN 0.105 nan 8.250 nan 0.000 0.444 103 F N -0.252 119.720 119.950 0.036 0.000 2.684 103 F HA 0.335 4.863 4.527 0.002 0.000 0.298 103 F C 1.461 177.422 175.800 0.267 0.000 1.120 103 F CA -0.175 57.854 58.000 0.048 0.000 1.332 103 F CB 0.353 39.383 39.000 0.050 0.000 0.986 103 F HN 0.010 nan 8.300 nan 0.000 0.524 104 A N -0.707 122.270 122.820 0.261 0.000 1.972 104 A HA -0.193 4.129 4.320 0.002 0.000 0.219 104 A C 1.236 178.858 177.584 0.063 0.000 1.169 104 A CA 1.599 53.693 52.037 0.095 0.000 0.635 104 A CB -0.827 18.086 19.000 -0.144 0.000 0.810 104 A HN 0.548 nan 8.150 nan 0.000 0.446 105 H N -3.222 116.064 119.070 0.359 0.000 2.487 105 H HA 0.313 4.870 4.556 0.001 0.000 0.290 105 H C -0.989 174.411 175.328 0.121 0.000 1.081 105 H CA -0.369 55.854 56.048 0.292 0.000 1.116 105 H CB 0.090 29.954 29.762 0.169 0.000 1.560 105 H HN 0.467 nan 8.280 nan 0.000 0.548 106 Y N 1.161 121.445 120.300 -0.026 0.000 2.323 106 Y HA 0.244 4.795 4.550 0.002 0.000 0.331 106 Y C 0.600 175.857 175.900 -1.072 0.000 1.092 106 Y CA -0.866 56.947 58.100 -0.478 0.000 1.150 106 Y CB 0.783 38.908 38.460 -0.558 0.000 1.200 106 Y HN 0.094 nan 8.280 nan 0.000 0.472 107 R N 3.936 123.711 120.500 -1.208 0.000 2.229 107 R HA 0.411 4.752 4.340 0.002 0.000 0.328 107 R C -1.735 174.009 176.300 -0.926 0.000 1.009 107 R CA -0.372 54.822 56.100 -1.510 0.000 0.864 107 R CB 0.224 29.721 30.300 -1.338 0.000 1.085 107 R HN 0.501 nan 8.270 nan 0.000 0.453 108 F N 1.717 121.440 119.950 -0.377 0.000 2.422 108 F HA 0.373 4.901 4.527 0.001 0.000 0.333 108 F C 0.353 176.148 175.800 -0.008 0.000 1.095 108 F CA -0.398 57.539 58.000 -0.104 0.000 1.038 108 F CB 2.304 41.209 39.000 -0.157 0.000 1.156 108 F HN 0.320 nan 8.300 nan 0.000 0.483 109 T N 1.767 116.500 114.554 0.298 0.000 2.879 109 T HA 0.273 4.624 4.350 0.002 0.000 0.290 109 T C -1.183 173.409 174.700 -0.178 0.000 0.993 109 T CA -0.563 61.562 62.100 0.041 0.000 0.975 109 T CB 1.249 70.100 68.868 -0.030 0.000 0.981 109 T HN 0.800 nan 8.240 nan 0.000 0.439 110 c N 4.604 122.831 118.600 -0.622 0.000 2.369 110 c HA 0.789 5.360 4.570 0.002 0.000 0.358 110 c C -0.173 173.524 174.090 -0.655 0.000 1.274 110 c CA -0.136 55.535 56.329 -1.097 0.000 1.935 110 c CB -1.037 40.630 42.510 -1.405 0.000 2.431 110 c HN 0.724 nan 8.230 nan 0.000 0.545 111 V N 7.337 126.816 119.914 -0.725 0.000 2.495 111 V HA 0.531 4.652 4.120 0.002 0.000 0.298 111 V C -0.413 175.372 176.094 -0.515 0.000 1.031 111 V CA -0.564 61.349 62.300 -0.644 0.000 0.871 111 V CB 1.397 32.598 31.823 -1.037 0.000 0.988 111 V HN 0.780 nan 8.190 nan 0.000 0.432 112 L N 4.694 125.720 121.223 -0.328 0.000 2.325 112 L HA 0.770 5.111 4.340 0.002 0.000 0.281 112 L C -0.126 176.612 176.870 -0.221 0.000 1.004 112 L CA 0.351 55.050 54.840 -0.235 0.000 0.823 112 L CB 1.748 43.700 42.059 -0.178 0.000 1.236 112 L HN 0.688 nan 8.230 nan 0.000 0.415 113 T N 3.873 118.242 114.554 -0.309 0.000 2.794 113 T HA 0.760 5.111 4.350 0.002 0.000 0.280 113 T C 0.000 174.483 174.700 -0.363 0.000 0.987 113 T CA -0.154 61.718 62.100 -0.380 0.000 0.993 113 T CB 1.310 69.790 68.868 -0.648 0.000 0.939 113 T HN 0.870 nan 8.240 nan 0.000 0.449 114 T N -0.160 114.285 114.554 -0.182 0.000 2.716 114 T HA 0.523 4.874 4.350 0.002 0.000 0.286 114 T C 1.028 175.713 174.700 -0.026 0.000 1.052 114 T CA -0.977 61.074 62.100 -0.082 0.000 1.024 114 T CB 0.617 69.467 68.868 -0.030 0.000 1.349 114 T HN 0.313 nan 8.240 nan 0.000 0.525 115 L N 0.142 121.377 121.223 0.020 0.000 2.551 115 L HA 0.109 4.451 4.340 0.002 0.000 0.228 115 L C 1.322 178.221 176.870 0.048 0.000 1.153 115 L CA 0.923 55.775 54.840 0.020 0.000 0.851 115 L CB -0.380 41.672 42.059 -0.012 0.000 0.959 115 L HN 0.648 nan 8.230 nan 0.000 0.451 116 D N -0.566 119.866 120.400 0.054 0.000 2.367 116 D HA 0.249 4.890 4.640 0.002 0.000 0.207 116 D C 0.982 177.285 176.300 0.005 0.000 1.034 116 D CA 0.885 54.907 54.000 0.036 0.000 0.861 116 D CB 1.010 41.831 40.800 0.035 0.000 0.943 116 D HN 0.312 nan 8.370 nan 0.000 0.515 117 G N -0.797 107.999 108.800 -0.007 0.000 2.302 117 G HA2 0.136 4.097 3.960 0.002 0.000 0.264 117 G HA3 0.136 4.097 3.960 0.002 0.000 0.264 117 G C -1.801 173.075 174.900 -0.040 0.000 1.335 117 G CA -0.221 44.868 45.100 -0.017 0.000 0.982 117 G HN 0.191 nan 8.290 nan 0.000 0.473 118 V N -0.116 119.775 119.914 -0.038 0.000 2.680 118 V HA 0.872 4.994 4.120 0.002 0.000 0.309 118 V C -0.394 175.660 176.094 -0.067 0.000 1.052 118 V CA 0.141 62.405 62.300 -0.060 0.000 0.908 118 V CB 1.913 33.716 31.823 -0.033 0.000 1.001 118 V HN 1.411 nan 8.190 nan 0.000 0.431 119 S N 5.521 121.162 115.700 -0.099 0.000 2.521 119 S HA 0.717 5.189 4.470 0.002 0.000 0.295 119 S C -1.132 173.382 174.600 -0.144 0.000 1.098 119 S CA -0.881 57.259 58.200 -0.101 0.000 0.999 119 S CB 1.700 64.844 63.200 -0.093 0.000 1.034 119 S HN 0.786 nan 8.310 nan 0.000 0.483 120 K N 1.353 121.677 120.400 -0.127 0.000 2.469 120 K HA 0.663 4.984 4.320 0.002 0.000 0.254 120 K C -1.159 175.364 176.600 -0.128 0.000 0.939 120 K CA -1.019 55.173 56.287 -0.159 0.000 0.812 120 K CB 2.151 34.577 32.500 -0.122 0.000 1.301 120 K HN 0.376 nan 8.250 nan 0.000 0.433 121 K N 1.401 121.707 120.400 -0.157 0.000 2.482 121 K HA 0.300 4.621 4.320 0.002 0.000 0.251 121 K C -1.477 175.076 176.600 -0.080 0.000 0.936 121 K CA -0.399 55.829 56.287 -0.099 0.000 0.791 121 K CB 1.336 33.773 32.500 -0.104 0.000 1.213 121 K HN 0.609 nan 8.250 nan 0.000 0.428 122 N N 2.914 121.612 118.700 -0.005 0.000 2.508 122 N HA 0.575 5.316 4.740 0.002 0.000 0.285 122 N C -1.022 174.534 175.510 0.076 0.000 1.144 122 N CA -0.671 52.398 53.050 0.031 0.000 0.978 122 N CB 1.311 39.853 38.487 0.092 0.000 1.180 122 N HN 0.435 nan 8.380 nan 0.000 0.484 123 I N 0.239 120.833 120.570 0.041 0.000 2.913 123 I HA 0.480 4.651 4.170 0.002 0.000 0.302 123 I C -1.758 174.394 176.117 0.058 0.000 1.246 123 I CA -0.579 60.760 61.300 0.065 0.000 1.010 123 I CB 1.474 39.368 38.000 -0.177 0.000 1.259 123 I HN 0.557 nan 8.210 nan 0.000 0.434 124 W N 5.267 126.610 121.300 0.072 0.000 2.882 124 W HA 0.640 5.296 4.660 -0.006 0.000 0.345 124 W C -0.593 176.127 176.519 0.336 0.000 1.125 124 W CA -0.431 57.034 57.345 0.200 0.000 1.167 124 W CB 0.891 30.431 29.460 0.133 0.000 1.431 124 W HN 0.231 nan 8.180 nan 0.000 0.543 125 L N 0.000 121.628 121.223 0.675 0.000 2.949 125 L HA 0.000 4.341 4.340 0.002 0.000 0.249 125 L CA 0.000 55.170 54.840 0.550 0.000 0.813 125 L CB 0.000 42.322 42.059 0.438 0.000 0.961 125 L HN 0.000 nan 8.230 nan 0.000 0.502