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 2vsd_1_A DATA FIRST_RESID 6 DATA SEQUENCE LPQPSLSLHP SQGVSLGDTV TLRcHLPRMA AWVQLWLNGT LRFDKEKDKE DATA SEQUENCE QDAAEFSFAV TNLEDAGTYQ cRYQVSEPLW TSNQSDPVEL VLT 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.840 176.870 -0.050 0.000 1.165 6 L CA 0.000 54.757 54.840 -0.139 0.000 0.813 6 L CB 0.000 41.905 42.059 -0.256 0.000 0.961 7 P HA 0.035 nan 4.420 nan 0.000 0.271 7 P C -0.717 176.689 177.300 0.177 0.000 1.226 7 P CA -0.059 63.109 63.100 0.113 0.000 0.765 7 P CB 0.999 32.784 31.700 0.141 0.000 0.835 8 Q N 4.657 124.511 119.800 0.091 0.000 2.283 8 Q HA 0.020 4.360 4.340 0.000 0.000 0.301 8 Q C -1.834 174.287 176.000 0.201 0.000 1.063 8 Q CA -0.986 54.879 55.803 0.103 0.000 0.952 8 Q CB 0.264 29.027 28.738 0.042 0.000 1.166 8 Q HN 0.356 nan 8.270 nan 0.000 0.381 9 P HA 0.101 nan 4.420 nan 0.000 0.276 9 P C -1.291 176.124 177.300 0.191 0.000 1.261 9 P CA -0.374 62.893 63.100 0.278 0.000 0.800 9 P CB 1.184 33.109 31.700 0.375 0.000 1.066 10 S N 0.045 115.867 115.700 0.202 0.000 2.568 10 S HA 0.682 5.152 4.470 0.000 0.000 0.293 10 S C -0.994 173.771 174.600 0.275 0.000 1.089 10 S CA -0.749 57.566 58.200 0.192 0.000 0.945 10 S CB 1.287 64.566 63.200 0.132 0.000 1.077 10 S HN 0.371 nan 8.310 nan 0.000 0.485 11 L N 2.290 123.647 121.223 0.223 0.000 2.365 11 L HA 0.810 5.150 4.340 0.000 0.000 0.273 11 L C -0.400 176.583 176.870 0.188 0.000 1.000 11 L CA 0.029 54.998 54.840 0.215 0.000 0.819 11 L CB 2.109 44.276 42.059 0.180 0.000 1.284 11 L HN 1.068 nan 8.230 nan 0.000 0.418 12 S N 4.227 120.044 115.700 0.196 0.000 2.566 12 S HA 0.848 5.318 4.470 0.000 0.000 0.298 12 S C -1.065 173.520 174.600 -0.025 0.000 1.083 12 S CA -0.804 57.453 58.200 0.096 0.000 0.978 12 S CB 1.872 65.221 63.200 0.249 0.000 1.073 12 S HN 0.745 nan 8.310 nan 0.000 0.491 13 L N 1.629 122.708 121.223 -0.242 0.000 2.356 13 L HA 0.729 5.070 4.340 0.000 0.000 0.277 13 L C -1.748 174.805 176.870 -0.529 0.000 0.996 13 L CA -0.130 54.554 54.840 -0.259 0.000 0.822 13 L CB 1.318 43.278 42.059 -0.165 0.000 1.256 13 L HN 0.963 nan 8.230 nan 0.000 0.413 14 H N 4.579 123.622 119.070 -0.046 0.000 2.877 14 H HA 0.554 5.110 4.556 -0.000 0.000 0.347 14 H C -2.549 172.734 175.328 -0.076 0.000 1.042 14 H CA -1.322 54.701 56.048 -0.043 0.000 1.276 14 H CB 1.700 31.447 29.762 -0.025 0.000 1.681 14 H HN 0.506 nan 8.280 nan 0.000 0.521 15 P HA 0.047 nan 4.420 nan 0.000 0.274 15 P C 0.182 177.456 177.300 -0.043 0.000 1.237 15 P CA -0.410 62.704 63.100 0.024 0.000 0.793 15 P CB 1.558 33.265 31.700 0.011 0.000 0.977 16 S N -0.958 114.715 115.700 -0.046 0.000 2.520 16 S HA 0.102 4.572 4.470 0.000 0.000 0.219 16 S C 0.600 175.189 174.600 -0.020 0.000 1.028 16 S CA -0.214 57.953 58.200 -0.055 0.000 0.921 16 S CB 0.063 63.213 63.200 -0.082 0.000 0.844 16 S HN 0.378 nan 8.310 nan 0.000 0.495 17 Q N 0.727 120.523 119.800 -0.007 0.000 2.309 17 Q HA 0.561 4.901 4.340 0.000 0.000 0.264 17 Q C 0.495 176.498 176.000 0.004 0.000 1.008 17 Q CA 0.152 55.956 55.803 0.002 0.000 0.853 17 Q CB 1.283 30.025 28.738 0.006 0.000 1.314 17 Q HN 0.495 nan 8.270 nan 0.000 0.448 18 G N 1.069 109.874 108.800 0.007 0.000 2.249 18 G HA2 -0.247 3.713 3.960 0.000 0.000 0.273 18 G HA3 -0.247 3.713 3.960 0.000 0.000 0.273 18 G C 0.066 174.970 174.900 0.007 0.000 1.036 18 G CA 0.319 45.424 45.100 0.008 0.000 0.824 18 G HN 0.368 nan 8.290 nan 0.000 0.504 19 V N 0.506 120.424 119.914 0.006 0.000 2.555 19 V HA 0.559 4.679 4.120 0.000 0.000 0.286 19 V C 0.767 176.870 176.094 0.015 0.000 1.044 19 V CA 0.451 62.753 62.300 0.004 0.000 1.026 19 V CB 1.514 33.334 31.823 -0.005 0.000 0.981 19 V HN 0.454 nan 8.190 nan 0.000 0.480 20 S N 3.999 119.708 115.700 0.015 0.000 2.634 20 S HA 0.626 5.096 4.470 0.000 0.000 0.296 20 S C -0.494 174.124 174.600 0.029 0.000 1.104 20 S CA -0.800 57.414 58.200 0.023 0.000 0.920 20 S CB 1.595 64.805 63.200 0.018 0.000 1.111 20 S HN 0.525 nan 8.310 nan 0.000 0.493 21 L N 1.799 123.044 121.223 0.037 0.000 2.559 21 L HA 0.181 4.521 4.340 0.000 0.000 0.282 21 L C 1.590 178.481 176.870 0.035 0.000 1.232 21 L CA 1.157 56.023 54.840 0.044 0.000 0.885 21 L CB -0.557 41.528 42.059 0.042 0.000 1.131 21 L HN 1.184 nan 8.230 nan 0.000 0.498 22 G N 1.793 110.618 108.800 0.041 0.000 2.241 22 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 22 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 22 G C 0.109 175.022 174.900 0.021 0.000 0.998 22 G CA -0.122 44.998 45.100 0.033 0.000 0.621 22 G HN 0.613 nan 8.290 nan 0.000 0.519 23 D N 1.101 121.508 120.400 0.013 0.000 2.344 23 D HA 0.548 5.188 4.640 0.000 0.000 0.244 23 D C 0.427 176.710 176.300 -0.028 0.000 1.134 23 D CA 0.527 54.522 54.000 -0.008 0.000 0.930 23 D CB 1.009 41.800 40.800 -0.015 0.000 1.175 23 D HN 0.078 nan 8.370 nan 0.000 0.437 24 T N 0.598 115.122 114.554 -0.051 0.000 2.795 24 T HA 0.482 4.832 4.350 0.000 0.000 0.282 24 T C 0.078 174.680 174.700 -0.164 0.000 0.980 24 T CA -0.723 61.319 62.100 -0.097 0.000 1.012 24 T CB 0.941 69.773 68.868 -0.061 0.000 0.936 24 T HN 0.216 nan 8.240 nan 0.000 0.457 25 V N 1.225 120.943 119.914 -0.326 0.000 2.815 25 V HA 0.891 5.012 4.120 0.000 0.000 0.314 25 V C -0.274 175.581 176.094 -0.399 0.000 1.064 25 V CA -0.695 61.388 62.300 -0.363 0.000 0.952 25 V CB 2.039 33.592 31.823 -0.449 0.000 1.020 25 V HN 0.776 nan 8.190 nan 0.000 0.439 26 T N 5.375 119.801 114.554 -0.215 0.000 2.840 26 T HA 0.583 4.933 4.350 0.000 0.000 0.287 26 T C -0.843 173.836 174.700 -0.036 0.000 0.991 26 T CA -0.333 61.706 62.100 -0.101 0.000 0.964 26 T CB 1.150 70.008 68.868 -0.018 0.000 0.954 26 T HN 0.579 nan 8.240 nan 0.000 0.438 27 L N 3.693 124.942 121.223 0.043 0.000 2.276 27 L HA 0.520 4.860 4.340 0.000 0.000 0.286 27 L C 0.368 177.364 176.870 0.209 0.000 1.024 27 L CA -0.379 54.531 54.840 0.116 0.000 0.826 27 L CB 1.149 43.305 42.059 0.162 0.000 1.211 27 L HN 0.549 nan 8.230 nan 0.000 0.422 28 R N 2.817 123.391 120.500 0.122 0.000 2.295 28 R HA 0.365 4.706 4.340 0.000 0.000 0.324 28 R C -0.959 175.290 176.300 -0.085 0.000 0.968 28 R CA -0.312 55.782 56.100 -0.011 0.000 0.837 28 R CB 1.345 31.601 30.300 -0.073 0.000 1.133 28 R HN 0.661 nan 8.270 nan 0.000 0.450 29 c N 5.661 124.237 118.600 -0.041 0.000 2.255 29 c HA 0.459 5.029 4.570 0.000 0.000 0.326 29 c C -0.631 173.384 174.090 -0.125 0.000 1.258 29 c CA -0.558 55.799 56.329 0.047 0.000 1.676 29 c CB -0.612 42.060 42.510 0.271 0.000 2.314 29 c HN 0.899 nan 8.230 nan 0.000 0.509 30 H N 6.484 125.600 119.070 0.077 0.000 2.562 30 H HA 0.661 5.217 4.556 0.000 0.000 0.314 30 H C 0.252 175.564 175.328 -0.027 0.000 1.079 30 H CA -0.088 55.972 56.048 0.020 0.000 1.349 30 H CB 0.749 30.531 29.762 0.033 0.000 1.432 30 H HN 0.648 nan 8.280 nan 0.000 0.479 31 L N 0.866 122.079 121.223 -0.017 0.000 2.510 31 L HA 0.688 5.028 4.340 0.000 0.000 0.252 31 L C -2.949 173.833 176.870 -0.148 0.000 1.091 31 L CA -2.969 51.757 54.840 -0.189 0.000 0.888 31 L CB -0.071 41.573 42.059 -0.692 0.000 1.507 31 L HN 0.328 nan 8.230 nan 0.000 0.407 32 P HA 0.328 nan 4.420 nan 0.000 0.272 32 P C -0.462 176.797 177.300 -0.067 0.000 1.240 32 P CA -0.248 62.819 63.100 -0.056 0.000 0.791 32 P CB 0.342 32.053 31.700 0.017 0.000 0.978 33 R N 1.313 121.798 120.500 -0.025 0.000 4.576 33 R HA 0.194 4.534 4.340 0.000 0.000 0.185 33 R C 0.233 176.526 176.300 -0.011 0.000 1.837 33 R CA 0.105 56.190 56.100 -0.026 0.000 1.520 33 R CB -0.929 29.363 30.300 -0.014 0.000 1.403 33 R HN 0.544 nan 8.270 nan 0.000 0.831 34 M N -1.746 117.846 119.600 -0.014 0.000 2.602 34 M HA 0.607 5.087 4.480 0.000 0.000 0.312 34 M C -0.466 175.829 176.300 -0.009 0.000 1.181 34 M CA -1.084 54.225 55.300 0.014 0.000 0.910 34 M CB 1.890 34.534 32.600 0.073 0.000 1.723 34 M HN -0.006 nan 8.290 nan 0.000 0.459 35 A N 1.978 124.794 122.820 -0.007 0.000 2.520 35 A HA 0.687 5.007 4.320 0.000 0.000 0.245 35 A C -0.039 177.548 177.584 0.004 0.000 1.072 35 A CA 0.266 52.281 52.037 -0.037 0.000 0.761 35 A CB -0.469 18.505 19.000 -0.043 0.000 1.004 35 A HN 1.316 nan 8.150 nan 0.000 0.499 36 A N 1.867 124.662 122.820 -0.041 0.000 2.605 36 A HA 0.577 4.897 4.320 0.000 0.000 0.294 36 A C -1.425 176.151 177.584 -0.015 0.000 1.062 36 A CA -0.564 51.520 52.037 0.080 0.000 0.682 36 A CB 0.494 19.627 19.000 0.222 0.000 1.278 36 A HN 0.883 nan 8.150 nan 0.000 0.410 37 W N 1.386 122.792 121.300 0.177 0.000 2.322 37 W HA 0.524 5.184 4.660 0.000 0.000 0.307 37 W C -0.255 176.417 176.519 0.255 0.000 1.220 37 W CA 0.033 57.486 57.345 0.180 0.000 1.210 37 W CB 1.734 31.289 29.460 0.160 0.000 1.223 37 W HN 0.487 nan 8.180 nan 0.000 0.511 38 V N 4.276 124.486 119.914 0.494 0.000 2.513 38 V HA 0.378 4.498 4.120 0.000 0.000 0.299 38 V C -0.181 176.295 176.094 0.638 0.000 1.035 38 V CA -1.140 61.471 62.300 0.518 0.000 0.889 38 V CB 1.443 33.510 31.823 0.406 0.000 0.988 38 V HN 0.430 nan 8.190 nan 0.000 0.440 39 Q N 2.899 123.029 119.800 0.550 0.000 2.342 39 Q HA 0.660 5.000 4.340 0.000 0.000 0.267 39 Q C -1.336 174.813 176.000 0.249 0.000 1.038 39 Q CA -0.848 55.207 55.803 0.420 0.000 0.832 39 Q CB 2.932 31.976 28.738 0.510 0.000 1.323 39 Q HN 0.584 nan 8.270 nan 0.000 0.448 40 L N 2.155 123.276 121.223 -0.170 0.000 2.296 40 L HA 0.541 4.882 4.340 0.000 0.000 0.286 40 L C -1.887 174.928 176.870 -0.091 0.000 1.023 40 L CA -0.079 54.617 54.840 -0.239 0.000 0.812 40 L CB 0.713 42.295 42.059 -0.796 0.000 1.223 40 L HN 0.559 nan 8.230 nan 0.000 0.421 41 W N 5.759 127.005 121.300 -0.090 0.000 2.606 41 W HA 0.621 5.281 4.660 -0.000 0.000 0.332 41 W C -1.070 175.333 176.519 -0.192 0.000 1.052 41 W CA -0.550 56.722 57.345 -0.123 0.000 1.223 41 W CB 1.753 31.167 29.460 -0.077 0.000 1.383 41 W HN 0.308 nan 8.180 nan 0.000 0.524 42 L N 4.871 126.015 121.223 -0.130 0.000 2.376 42 L HA 0.484 4.824 4.340 0.000 0.000 0.275 42 L C -0.081 176.663 176.870 -0.211 0.000 0.987 42 L CA -0.636 53.960 54.840 -0.406 0.000 0.828 42 L CB 0.986 42.680 42.059 -0.608 0.000 1.249 42 L HN 0.597 nan 8.230 nan 0.000 0.409 43 N N 4.079 122.674 118.700 -0.175 0.000 2.721 43 N HA -0.197 4.543 4.740 0.000 0.000 0.249 43 N C 0.913 176.423 175.510 -0.000 0.000 1.072 43 N CA 1.509 54.508 53.050 -0.085 0.000 0.710 43 N CB -1.427 36.998 38.487 -0.102 0.000 0.993 43 N HN 1.341 nan 8.380 nan 0.000 0.547 44 G N -2.777 106.076 108.800 0.090 0.000 2.143 44 G HA2 -0.291 3.669 3.960 0.000 0.000 0.249 44 G HA3 -0.291 3.669 3.960 0.000 0.000 0.249 44 G C 0.043 175.181 174.900 0.398 0.000 0.981 44 G CA 0.682 45.902 45.100 0.201 0.000 0.665 44 G HN 0.593 nan 8.290 nan 0.000 0.528 45 T N 0.291 114.998 114.554 0.255 0.000 2.861 45 T HA 0.554 4.904 4.350 0.000 0.000 0.287 45 T C -0.068 174.333 174.700 -0.498 0.000 1.003 45 T CA -0.522 61.550 62.100 -0.047 0.000 0.977 45 T CB 2.222 71.015 68.868 -0.125 0.000 0.996 45 T HN 0.782 nan 8.240 nan 0.000 0.448 46 L N 3.560 124.036 121.223 -1.245 0.000 2.513 46 L HA 0.308 4.649 4.340 0.000 0.000 0.272 46 L C 1.367 177.784 176.870 -0.755 0.000 1.187 46 L CA 0.587 54.564 54.840 -1.440 0.000 0.895 46 L CB 0.258 41.532 42.059 -1.309 0.000 1.147 46 L HN 0.687 nan 8.230 nan 0.000 0.483 47 R N 3.264 123.356 120.500 -0.679 0.000 2.084 47 R HA 0.285 4.625 4.340 0.000 0.000 0.209 47 R C -0.400 175.435 176.300 -0.776 0.000 1.173 47 R CA 0.212 55.863 56.100 -0.748 0.000 1.053 47 R CB 0.264 30.060 30.300 -0.841 0.000 0.948 47 R HN 0.529 nan 8.270 nan 0.000 0.460 48 F N 0.707 120.510 119.950 -0.245 0.000 2.603 48 F HA 0.321 4.848 4.527 0.000 0.000 0.317 48 F C -0.785 175.035 175.800 0.033 0.000 1.066 48 F CA -1.501 56.457 58.000 -0.069 0.000 0.941 48 F CB 1.810 40.839 39.000 0.049 0.000 1.291 48 F HN 0.137 nan 8.300 nan 0.000 0.472 49 D N 0.095 120.766 120.400 0.452 0.000 2.552 49 D HA 0.645 5.285 4.640 0.000 0.000 0.239 49 D C -1.536 175.135 176.300 0.618 0.000 1.139 49 D CA -0.885 53.442 54.000 0.544 0.000 0.914 49 D CB 2.481 43.498 40.800 0.362 0.000 1.461 49 D HN 0.656 nan 8.370 nan 0.000 0.462 50 K N -0.706 120.064 120.400 0.616 0.000 2.607 50 K HA 0.521 4.841 4.320 0.000 0.000 0.287 50 K C -1.256 175.334 176.600 -0.016 0.000 0.996 50 K CA -0.920 55.561 56.287 0.324 0.000 0.876 50 K CB 1.186 33.702 32.500 0.025 0.000 1.496 50 K HN 0.183 nan 8.250 nan 0.000 0.415 51 E N 1.302 121.215 120.200 -0.479 0.000 2.354 51 E HA 0.173 4.523 4.350 0.000 0.000 0.269 51 E C -0.995 175.372 176.600 -0.388 0.000 1.036 51 E CA -0.381 55.551 56.400 -0.779 0.000 0.876 51 E CB 0.948 30.188 29.700 -0.767 0.000 1.009 51 E HN 0.372 nan 8.360 nan 0.000 0.416 52 K N 3.124 123.327 120.400 -0.328 0.000 2.507 52 K HA 0.125 4.445 4.320 0.000 0.000 0.253 52 K C -1.017 175.469 176.600 -0.191 0.000 0.969 52 K CA -0.710 55.448 56.287 -0.215 0.000 0.908 52 K CB 0.677 33.084 32.500 -0.155 0.000 1.127 52 K HN 0.476 nan 8.250 nan 0.000 0.437 53 D N 3.555 123.852 120.400 -0.170 0.000 2.515 53 D HA -0.122 4.519 4.640 0.000 0.000 0.232 53 D C 1.266 177.507 176.300 -0.097 0.000 1.157 53 D CA 0.550 54.473 54.000 -0.127 0.000 0.871 53 D CB 1.069 41.805 40.800 -0.107 0.000 1.200 53 D HN 0.607 nan 8.370 nan 0.000 0.466 54 K N 0.726 121.081 120.400 -0.074 0.000 2.152 54 K HA -0.219 4.101 4.320 0.000 0.000 0.206 54 K C 1.649 178.220 176.600 -0.048 0.000 1.048 54 K CA 1.832 58.088 56.287 -0.052 0.000 0.933 54 K CB -0.172 32.309 32.500 -0.033 0.000 0.721 54 K HN 0.386 nan 8.250 nan 0.000 0.447 55 E N 1.804 121.975 120.200 -0.048 0.000 2.358 55 E HA -0.031 4.319 4.350 0.000 0.000 0.195 55 E C 0.486 177.059 176.600 -0.045 0.000 1.010 55 E CA 0.499 56.875 56.400 -0.040 0.000 0.856 55 E CB -0.380 nan 29.700 nan 0.000 0.795 55 E HN 0.643 nan 8.360 nan 0.000 0.504 56 Q N 0.382 120.145 119.800 -0.061 0.000 2.352 56 Q HA 0.117 4.457 4.340 0.000 0.000 0.260 56 Q C -0.150 175.815 176.000 -0.059 0.000 0.976 56 Q CA -0.120 55.643 55.803 -0.067 0.000 0.881 56 Q CB 1.064 29.746 28.738 -0.093 0.000 1.235 56 Q HN 0.314 nan 8.270 nan 0.000 0.419 57 D N 0.359 120.735 120.400 -0.040 0.000 2.348 57 D HA 0.147 4.787 4.640 0.000 0.000 0.211 57 D C -0.345 175.940 176.300 -0.025 0.000 0.998 57 D CA 0.494 54.486 54.000 -0.012 0.000 0.873 57 D CB 0.570 41.390 40.800 0.034 0.000 0.925 57 D HN 0.518 nan 8.370 nan 0.000 0.524 58 A N -0.229 122.542 122.820 -0.082 0.000 2.612 58 A HA 0.692 5.013 4.320 0.000 0.000 0.293 58 A C -1.488 176.000 177.584 -0.160 0.000 1.075 58 A CA -0.456 51.492 52.037 -0.149 0.000 0.680 58 A CB 1.429 20.270 19.000 -0.265 0.000 1.279 58 A HN -0.002 nan 8.150 nan 0.000 0.411 59 A N 0.612 123.331 122.820 -0.167 0.000 2.317 59 A HA 0.741 5.061 4.320 0.000 0.000 0.327 59 A C -0.400 177.008 177.584 -0.294 0.000 1.178 59 A CA -0.365 51.520 52.037 -0.255 0.000 0.817 59 A CB 0.639 19.482 19.000 -0.262 0.000 1.189 59 A HN 0.712 nan 8.150 nan 0.000 0.489 60 E N 0.933 120.913 120.200 -0.367 0.000 2.187 60 E HA 0.480 4.830 4.350 0.000 0.000 0.268 60 E C -1.756 174.612 176.600 -0.388 0.000 0.896 60 E CA -0.205 56.050 56.400 -0.242 0.000 0.766 60 E CB 1.722 31.336 29.700 -0.143 0.000 1.142 60 E HN 0.543 nan 8.360 nan 0.000 0.408 61 F N 1.321 121.296 119.950 0.042 0.000 2.375 61 F HA 0.282 4.809 4.527 -0.000 0.000 0.361 61 F C 0.222 176.074 175.800 0.087 0.000 1.117 61 F CA -0.550 57.498 58.000 0.080 0.000 1.037 61 F CB 1.544 40.684 39.000 0.234 0.000 1.192 61 F HN 0.150 nan 8.300 nan 0.000 0.452 62 S N 4.723 120.505 115.700 0.136 0.000 2.454 62 S HA 0.808 5.278 4.470 0.000 0.000 0.306 62 S C -0.895 173.777 174.600 0.120 0.000 1.100 62 S CA -0.623 57.590 58.200 0.022 0.000 1.087 62 S CB 0.888 64.066 63.200 -0.037 0.000 1.019 62 S HN 0.494 nan 8.310 nan 0.000 0.480 63 F N -0.265 119.684 119.950 -0.001 0.000 2.668 63 F HA 0.875 5.402 4.527 0.001 0.000 0.309 63 F C -0.468 175.357 175.800 0.042 0.000 1.117 63 F CA -1.652 56.358 58.000 0.017 0.000 0.951 63 F CB 0.586 39.632 39.000 0.076 0.000 1.323 63 F HN 0.543 nan 8.300 nan 0.000 0.451 64 A N 1.355 124.321 122.820 0.243 0.000 2.354 64 A HA 0.614 4.934 4.320 0.000 0.000 0.269 64 A C -0.576 177.159 177.584 0.253 0.000 1.109 64 A CA -0.675 51.450 52.037 0.146 0.000 0.800 64 A CB 0.597 19.667 19.000 0.117 0.000 1.045 64 A HN 0.777 nan 8.150 nan 0.000 0.489 65 V N 3.128 123.129 119.914 0.144 0.000 2.415 65 V HA 0.217 4.337 4.120 0.000 0.000 0.267 65 V C 1.411 177.590 176.094 0.140 0.000 1.042 65 V CA 1.017 63.424 62.300 0.178 0.000 1.000 65 V CB 0.250 32.134 31.823 0.102 0.000 1.015 65 V HN 1.119 nan 8.190 nan 0.000 0.478 66 T N 0.358 115.004 114.554 0.154 0.000 3.003 66 T HA 0.215 4.565 4.350 0.000 0.000 0.261 66 T C 0.404 175.154 174.700 0.084 0.000 1.003 66 T CA -0.049 62.114 62.100 0.106 0.000 0.917 66 T CB 0.019 68.950 68.868 0.105 0.000 1.084 66 T HN 0.713 nan 8.240 nan 0.000 0.522 67 N N -0.008 118.748 118.700 0.092 0.000 3.046 67 N HA 0.205 4.945 4.740 0.000 0.000 0.243 67 N C 0.181 175.733 175.510 0.070 0.000 1.452 67 N CA -0.766 52.323 53.050 0.066 0.000 0.882 67 N CB 0.971 39.488 38.487 0.050 0.000 1.425 67 N HN -0.006 nan 8.380 nan 0.000 0.517 68 L N 0.269 121.523 121.223 0.051 0.000 2.265 68 L HA -0.051 4.289 4.340 0.000 0.000 0.215 68 L C 1.810 178.710 176.870 0.051 0.000 1.117 68 L CA 1.287 56.157 54.840 0.049 0.000 0.782 68 L CB -0.381 41.698 42.059 0.033 0.000 0.914 68 L HN 0.611 nan 8.230 nan 0.000 0.441 69 E N -0.201 120.023 120.200 0.040 0.000 2.516 69 E HA -0.144 4.206 4.350 0.000 0.000 0.199 69 E C 1.058 177.684 176.600 0.044 0.000 1.069 69 E CA 0.198 56.612 56.400 0.023 0.000 0.876 69 E CB 0.028 29.725 29.700 -0.004 0.000 0.843 69 E HN 0.450 nan 8.360 nan 0.000 0.530 70 D N 1.097 121.561 120.400 0.106 0.000 2.269 70 D HA -0.025 4.615 4.640 0.000 0.000 0.208 70 D C 0.729 177.189 176.300 0.268 0.000 0.963 70 D CA 0.319 54.449 54.000 0.216 0.000 0.864 70 D CB 0.023 41.000 40.800 0.295 0.000 0.936 70 D HN 0.099 nan 8.370 nan 0.000 0.505 71 A N 0.101 123.021 122.820 0.167 0.000 2.425 71 A HA 0.510 4.830 4.320 0.000 0.000 0.242 71 A C 1.033 178.678 177.584 0.101 0.000 1.077 71 A CA 0.784 52.916 52.037 0.158 0.000 0.781 71 A CB 0.396 19.451 19.000 0.092 0.000 1.020 71 A HN 0.319 nan 8.150 nan 0.000 0.494 72 G N -0.622 108.245 108.800 0.111 0.000 2.278 72 G HA2 0.343 4.304 3.960 0.000 0.000 0.265 72 G HA3 0.343 4.304 3.960 0.000 0.000 0.265 72 G C -0.555 174.342 174.900 -0.005 0.000 1.329 72 G CA -0.171 44.926 45.100 -0.005 0.000 1.017 72 G HN 1.140 nan 8.290 nan 0.000 0.472 73 T N 1.418 115.907 114.554 -0.109 0.000 2.753 73 T HA 0.581 4.932 4.350 0.000 0.000 0.297 73 T C -0.900 173.724 174.700 -0.127 0.000 0.981 73 T CA 0.161 62.239 62.100 -0.038 0.000 0.956 73 T CB 0.457 69.312 68.868 -0.021 0.000 0.936 73 T HN 0.391 nan 8.240 nan 0.000 0.463 74 Y N 2.361 122.703 120.300 0.070 0.000 2.323 74 Y HA 0.493 5.043 4.550 0.001 0.000 0.331 74 Y C 0.925 176.877 175.900 0.088 0.000 1.092 74 Y CA -0.550 57.604 58.100 0.090 0.000 1.150 74 Y CB 1.164 39.691 38.460 0.112 0.000 1.200 74 Y HN 0.535 nan 8.280 nan 0.000 0.472 75 Q N 1.867 121.817 119.800 0.250 0.000 2.456 75 Q HA 0.690 5.030 4.340 0.000 0.000 0.284 75 Q C -1.433 174.699 176.000 0.219 0.000 1.061 75 Q CA -1.048 54.860 55.803 0.175 0.000 0.799 75 Q CB 2.693 31.466 28.738 0.059 0.000 1.445 75 Q HN 0.837 nan 8.270 nan 0.000 0.411 76 c N -0.529 118.181 118.600 0.183 0.000 2.889 76 c HA 0.949 5.519 4.570 0.000 0.000 0.307 76 c C -0.855 173.353 174.090 0.197 0.000 1.251 76 c CA -0.702 55.775 56.329 0.246 0.000 1.593 76 c CB 1.983 44.666 42.510 0.288 0.000 2.104 76 c HN 1.019 nan 8.230 nan 0.000 0.476 77 R N 1.000 121.664 120.500 0.273 0.000 2.698 77 R HA 0.709 5.049 4.340 0.000 0.000 0.275 77 R C -1.872 174.649 176.300 0.369 0.000 1.001 77 R CA -0.378 55.839 56.100 0.195 0.000 0.896 77 R CB 1.965 32.306 30.300 0.068 0.000 1.218 77 R HN 1.008 nan 8.270 nan 0.000 0.462 78 Y N -0.364 120.045 120.300 0.182 0.000 2.581 78 Y HA 0.589 5.140 4.550 0.000 0.000 0.345 78 Y C -1.459 174.567 175.900 0.210 0.000 1.036 78 Y CA -0.955 57.278 58.100 0.221 0.000 1.042 78 Y CB 1.877 40.454 38.460 0.196 0.000 1.289 78 Y HN 0.474 nan 8.280 nan 0.000 0.471 79 Q N 1.925 121.936 119.800 0.350 0.000 2.345 79 Q HA 0.696 5.036 4.340 0.000 0.000 0.275 79 Q C -1.490 174.711 176.000 0.335 0.000 1.063 79 Q CA -1.338 54.620 55.803 0.260 0.000 0.819 79 Q CB 3.588 32.471 28.738 0.243 0.000 1.356 79 Q HN 0.839 nan 8.270 nan 0.000 0.418 80 V N -1.707 118.370 119.914 0.270 0.000 3.040 80 V HA 0.679 4.799 4.120 0.000 0.000 0.312 80 V C 0.340 176.530 176.094 0.160 0.000 1.115 80 V CA -0.450 61.990 62.300 0.232 0.000 0.998 80 V CB 1.910 33.858 31.823 0.208 0.000 1.042 80 V HN 0.929 nan 8.190 nan 0.000 0.433 81 S N -0.336 115.436 115.700 0.121 0.000 2.539 81 S HA 0.364 4.834 4.470 0.000 0.000 0.221 81 S C 0.165 174.761 174.600 -0.007 0.000 0.987 81 S CA -0.203 58.036 58.200 0.066 0.000 0.929 81 S CB -0.216 63.036 63.200 0.086 0.000 0.832 81 S HN 0.864 nan 8.310 nan 0.000 0.492 82 E N 2.987 123.165 120.200 -0.036 0.000 2.621 82 E HA 0.338 4.688 4.350 0.000 0.000 0.263 82 E C -2.712 173.777 176.600 -0.185 0.000 1.033 82 E CA -1.210 55.129 56.400 -0.103 0.000 0.778 82 E CB 1.505 31.174 29.700 -0.053 0.000 1.426 82 E HN 0.365 nan 8.360 nan 0.000 0.394 83 P HA 0.247 nan 4.420 nan 0.000 0.277 83 P C 0.008 177.085 177.300 -0.370 0.000 1.276 83 P CA -0.630 62.158 63.100 -0.520 0.000 0.788 83 P CB 1.205 32.253 31.700 -1.087 0.000 1.114 84 L N 0.446 121.513 121.223 -0.259 0.000 2.375 84 L HA 0.209 4.549 4.340 0.000 0.000 0.276 84 L C -0.548 176.451 176.870 0.214 0.000 1.162 84 L CA -0.150 54.687 54.840 -0.005 0.000 0.991 84 L CB -0.422 41.654 42.059 0.029 0.000 1.315 84 L HN 0.266 nan 8.230 nan 0.000 0.431 85 W N 1.320 122.634 121.300 0.023 0.000 2.915 85 W HA 0.489 5.149 4.660 0.000 0.000 0.337 85 W C 0.086 176.588 176.519 -0.029 0.000 1.102 85 W CA -1.018 56.324 57.345 -0.006 0.000 1.224 85 W CB 2.047 31.505 29.460 -0.004 0.000 1.416 85 W HN 0.030 nan 8.180 nan 0.000 0.503 86 T N 1.371 115.993 114.554 0.113 0.000 2.893 86 T HA 0.557 4.907 4.350 0.000 0.000 0.291 86 T C 0.062 174.640 174.700 -0.204 0.000 1.028 86 T CA -0.292 61.785 62.100 -0.040 0.000 0.995 86 T CB 0.873 69.737 68.868 -0.007 0.000 1.051 86 T HN 0.401 nan 8.240 nan 0.000 0.470 87 S N 4.382 119.853 115.700 -0.380 0.000 2.624 87 S HA 0.416 4.886 4.470 0.000 0.000 0.263 87 S C 0.390 174.852 174.600 -0.231 0.000 1.287 87 S CA -0.708 57.250 58.200 -0.403 0.000 0.990 87 S CB 0.262 63.080 63.200 -0.637 0.000 0.950 87 S HN 0.743 nan 8.310 nan 0.000 0.561 88 N N 1.207 119.798 118.700 -0.181 0.000 2.424 88 N HA 0.135 4.875 4.740 0.000 0.000 0.257 88 N C -0.118 175.313 175.510 -0.132 0.000 1.250 88 N CA -0.276 52.684 53.050 -0.151 0.000 0.946 88 N CB 0.175 38.592 38.487 -0.118 0.000 1.175 88 N HN 0.627 nan 8.380 nan 0.000 0.477 89 Q N 0.413 120.111 119.800 -0.170 0.000 2.349 89 Q HA -0.001 4.339 4.340 0.000 0.000 0.287 89 Q C 0.420 176.392 176.000 -0.047 0.000 1.044 89 Q CA 0.140 55.853 55.803 -0.150 0.000 0.918 89 Q CB 0.215 28.822 28.738 -0.219 0.000 1.242 89 Q HN 0.698 nan 8.270 nan 0.000 0.405 90 S N 1.955 117.667 115.700 0.021 0.000 2.572 90 S HA 0.006 4.476 4.470 0.000 0.000 0.267 90 S C 0.017 174.637 174.600 0.033 0.000 1.361 90 S CA -0.702 57.535 58.200 0.061 0.000 1.009 90 S CB 0.542 63.813 63.200 0.118 0.000 0.888 90 S HN 0.404 nan 8.310 nan 0.000 0.553 91 D N 2.948 123.373 120.400 0.041 0.000 2.449 91 D HA 0.253 4.893 4.640 0.000 0.000 0.236 91 D C -1.826 174.504 176.300 0.051 0.000 1.149 91 D CA -0.796 53.224 54.000 0.032 0.000 0.878 91 D CB 0.132 40.952 40.800 0.033 0.000 1.198 91 D HN 0.476 nan 8.370 nan 0.000 0.446 92 P HA 0.146 nan 4.420 nan 0.000 0.277 92 P C -0.765 176.585 177.300 0.082 0.000 1.240 92 P CA -0.403 62.737 63.100 0.066 0.000 0.798 92 P CB 0.989 32.715 31.700 0.044 0.000 0.979 93 V N 1.535 121.523 119.914 0.123 0.000 2.588 93 V HA 0.311 4.431 4.120 0.000 0.000 0.304 93 V C 0.017 176.210 176.094 0.164 0.000 1.042 93 V CA -0.611 61.757 62.300 0.113 0.000 0.877 93 V CB 1.650 33.529 31.823 0.093 0.000 0.996 93 V HN 0.507 nan 8.190 nan 0.000 0.425 94 E N 2.980 123.252 120.200 0.120 0.000 2.174 94 E HA 0.509 4.859 4.350 0.000 0.000 0.282 94 E C -1.009 175.678 176.600 0.145 0.000 0.992 94 E CA -0.525 55.959 56.400 0.141 0.000 0.803 94 E CB 1.539 31.288 29.700 0.082 0.000 1.090 94 E HN 0.565 nan 8.360 nan 0.000 0.396 95 L N 5.900 127.265 121.223 0.237 0.000 2.278 95 L HA 0.385 4.725 4.340 0.000 0.000 0.287 95 L C -1.390 175.561 176.870 0.135 0.000 1.072 95 L CA -0.365 54.581 54.840 0.177 0.000 0.819 95 L CB 0.958 43.180 42.059 0.272 0.000 1.176 95 L HN 0.396 nan 8.230 nan 0.000 0.435 96 V N 6.778 126.741 119.914 0.080 0.000 2.448 96 V HA 0.406 4.526 4.120 0.000 0.000 0.295 96 V C 0.050 176.175 176.094 0.052 0.000 1.025 96 V CA -0.667 61.670 62.300 0.061 0.000 0.859 96 V CB 1.609 33.458 31.823 0.042 0.000 0.988 96 V HN 0.570 nan 8.190 nan 0.000 0.431 97 L N 4.595 125.850 121.223 0.053 0.000 2.275 97 L HA 0.675 5.015 4.340 0.000 0.000 0.288 97 L C 0.481 177.372 176.870 0.034 0.000 1.046 97 L CA 0.337 55.205 54.840 0.046 0.000 0.805 97 L CB 1.466 43.558 42.059 0.056 0.000 1.193 97 L HN 0.908 nan 8.230 nan 0.000 0.426 98 T N 0.000 114.570 114.554 0.027 0.000 3.816 98 T HA 0.000 4.350 4.350 0.000 0.000 0.228 98 T CA 0.000 62.113 62.100 0.022 0.000 1.349 98 T CB 0.000 68.882 68.868 0.023 0.000 0.612 98 T HN 0.000 nan 8.240 nan 0.000 0.658