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 3ilq_1_D DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHASMAEPK TVYWDRDM 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 0.000 176.134 176.000 0.223 0.000 1.003 2 Q CA 0.000 55.950 55.803 0.245 0.000 1.022 2 Q CB 0.000 28.849 28.738 0.185 0.000 1.108 3 K N 1.125 121.707 120.400 0.303 0.000 2.324 3 K HA 0.567 4.894 4.320 0.011 0.000 0.253 3 K C -0.850 175.885 176.600 0.225 0.000 0.932 3 K CA -0.610 55.812 56.287 0.225 0.000 0.799 3 K CB 2.086 34.703 32.500 0.195 0.000 1.154 3 K HN 0.365 nan 8.250 nan 0.000 0.425 4 T N 4.602 119.243 114.554 0.146 0.000 2.832 4 T HA 0.198 4.555 4.350 0.011 0.000 0.296 4 T C -2.315 172.406 174.700 0.035 0.000 0.968 4 T CA -1.293 60.861 62.100 0.091 0.000 1.107 4 T CB 0.583 69.500 68.868 0.082 0.000 0.916 4 T HN 0.325 nan 8.240 nan 0.000 0.517 5 P HA 0.153 nan 4.420 nan 0.000 0.271 5 P C -0.629 176.664 177.300 -0.011 0.000 1.216 5 P CA -0.505 62.558 63.100 -0.061 0.000 0.776 5 P CB 0.608 32.127 31.700 -0.301 0.000 0.881 6 Q N 2.217 122.032 119.800 0.025 0.000 2.230 6 Q HA 0.556 4.903 4.340 0.011 0.000 0.253 6 Q C -0.068 175.933 176.000 0.001 0.000 0.919 6 Q CA -0.455 55.358 55.803 0.016 0.000 0.908 6 Q CB 1.603 30.355 28.738 0.023 0.000 1.245 6 Q HN 0.454 nan 8.270 nan 0.000 0.437 7 I N 1.692 122.275 120.570 0.023 0.000 2.499 7 I HA 0.302 4.478 4.170 0.011 0.000 0.288 7 I C -0.484 175.698 176.117 0.108 0.000 1.048 7 I CA -0.557 60.770 61.300 0.044 0.000 1.062 7 I CB 1.853 39.865 38.000 0.020 0.000 1.238 7 I HN 0.312 nan 8.210 nan 0.000 0.426 8 Q N 5.136 125.050 119.800 0.190 0.000 2.337 8 Q HA 0.679 5.025 4.340 0.011 0.000 0.270 8 Q C -1.370 174.860 176.000 0.383 0.000 1.043 8 Q CA -0.802 55.172 55.803 0.284 0.000 0.794 8 Q CB 3.537 32.454 28.738 0.298 0.000 1.281 8 Q HN 0.404 nan 8.270 nan 0.000 0.446 9 V N 3.531 123.656 119.914 0.352 0.000 2.487 9 V HA 0.652 4.779 4.120 0.011 0.000 0.298 9 V C -1.152 175.197 176.094 0.425 0.000 1.028 9 V CA -0.752 61.697 62.300 0.249 0.000 0.860 9 V CB 0.461 32.392 31.823 0.180 0.000 0.991 9 V HN 0.748 nan 8.190 nan 0.000 0.427 10 Y N 1.627 121.973 120.300 0.077 0.000 2.641 10 Y HA 0.787 5.343 4.550 0.010 0.000 0.333 10 Y C -0.369 175.485 175.900 -0.077 0.000 1.174 10 Y CA -1.261 56.907 58.100 0.113 0.000 1.057 10 Y CB 1.147 39.667 38.460 0.100 0.000 1.322 10 Y HN 0.568 nan 8.280 nan 0.000 0.457 11 S N 0.829 116.592 115.700 0.105 0.000 2.593 11 S HA 0.524 5.001 4.470 0.011 0.000 0.297 11 S C 0.608 175.232 174.600 0.040 0.000 1.112 11 S CA -0.661 57.522 58.200 -0.028 0.000 1.043 11 S CB 2.253 65.539 63.200 0.143 0.000 1.054 11 S HN 0.960 nan 8.310 nan 0.000 0.516 12 R N 1.008 121.461 120.500 -0.079 0.000 2.075 12 R HA 0.059 4.405 4.340 0.011 0.000 0.232 12 R C 0.338 176.445 176.300 -0.322 0.000 1.126 12 R CA 1.576 57.531 56.100 -0.241 0.000 0.963 12 R CB -0.411 29.646 30.300 -0.405 0.000 0.858 12 R HN 0.837 nan 8.270 nan 0.000 0.435 13 H N -0.966 118.144 119.070 0.067 0.000 2.710 13 H HA 0.381 4.944 4.556 0.011 0.000 0.361 13 H C -2.317 173.063 175.328 0.087 0.000 1.175 13 H CA -2.787 53.294 56.048 0.055 0.000 1.206 13 H CB 1.045 30.819 29.762 0.021 0.000 1.750 13 H HN -0.053 nan 8.280 nan 0.000 0.553 14 P HA 0.010 nan 4.420 nan 0.000 0.261 14 P C -2.405 174.994 177.300 0.165 0.000 1.183 14 P CA -0.767 62.432 63.100 0.166 0.000 0.761 14 P CB -0.270 31.500 31.700 0.116 0.000 0.785 15 P HA 0.229 nan 4.420 nan 0.000 0.276 15 P C -0.627 176.756 177.300 0.138 0.000 1.243 15 P CA 0.173 63.405 63.100 0.220 0.000 0.768 15 P CB 0.842 32.854 31.700 0.520 0.000 0.856 16 E N 2.231 122.463 120.200 0.053 0.000 2.260 16 E HA 0.219 4.575 4.350 0.011 0.000 0.266 16 E C -0.509 176.094 176.600 0.004 0.000 0.887 16 E CA -0.766 55.655 56.400 0.035 0.000 0.777 16 E CB 0.988 30.698 29.700 0.016 0.000 1.205 16 E HN 0.338 nan 8.360 nan 0.000 0.414 17 N N 1.650 120.368 118.700 0.031 0.000 2.357 17 N HA 0.019 4.765 4.740 0.011 0.000 0.257 17 N C 1.011 176.519 175.510 -0.004 0.000 1.250 17 N CA 1.620 54.687 53.050 0.028 0.000 0.862 17 N CB 1.090 39.606 38.487 0.049 0.000 1.066 17 N HN 0.914 nan 8.380 nan 0.000 0.468 18 G N 1.454 110.242 108.800 -0.020 0.000 2.234 18 G HA2 -0.272 3.695 3.960 0.011 0.000 0.260 18 G HA3 -0.272 3.695 3.960 0.011 0.000 0.260 18 G C -0.092 174.773 174.900 -0.059 0.000 0.987 18 G CA 0.138 45.220 45.100 -0.029 0.000 0.625 18 G HN 0.516 nan 8.290 nan 0.000 0.532 19 K N 1.511 121.860 120.400 -0.085 0.000 2.234 19 K HA 0.433 4.760 4.320 0.011 0.000 0.277 19 K C -2.600 173.903 176.600 -0.163 0.000 1.038 19 K CA -1.903 54.324 56.287 -0.100 0.000 0.888 19 K CB 1.688 34.138 32.500 -0.083 0.000 1.091 19 K HN 0.048 nan 8.250 nan 0.000 0.467 20 P HA -0.026 nan 4.420 nan 0.000 0.263 20 P C -0.223 176.987 177.300 -0.150 0.000 1.175 20 P CA 0.445 63.455 63.100 -0.150 0.000 0.761 20 P CB 0.482 32.135 31.700 -0.079 0.000 0.794 21 N N 2.039 120.630 118.700 -0.182 0.000 3.204 21 N HA 0.499 5.246 4.740 0.011 0.000 0.285 21 N C -1.572 174.030 175.510 0.154 0.000 1.536 21 N CA -0.587 52.441 53.050 -0.038 0.000 0.832 21 N CB 1.287 39.614 38.487 -0.266 0.000 1.645 21 N HN 0.095 nan 8.380 nan 0.000 0.586 22 I N 1.673 122.393 120.570 0.251 0.000 2.436 22 I HA 0.337 4.514 4.170 0.011 0.000 0.289 22 I C -0.736 175.365 176.117 -0.027 0.000 1.010 22 I CA -0.806 60.590 61.300 0.160 0.000 1.098 22 I CB 2.089 40.114 38.000 0.042 0.000 1.266 22 I HN 0.308 nan 8.210 nan 0.000 0.434 23 L N 7.538 128.524 121.223 -0.394 0.000 2.289 23 L HA 0.489 4.835 4.340 0.011 0.000 0.285 23 L C -0.522 176.021 176.870 -0.546 0.000 1.049 23 L CA -0.025 54.258 54.840 -0.928 0.000 0.804 23 L CB 0.693 41.734 42.059 -1.697 0.000 1.195 23 L HN 0.479 nan 8.230 nan 0.000 0.428 24 N N 3.448 121.771 118.700 -0.629 0.000 2.430 24 N HA 0.357 5.103 4.740 0.011 0.000 0.292 24 N C -1.242 173.952 175.510 -0.527 0.000 1.051 24 N CA -0.322 52.364 53.050 -0.607 0.000 0.917 24 N CB 1.792 39.666 38.487 -1.021 0.000 1.164 24 N HN 0.595 nan 8.380 nan 0.000 0.484 25 c N 3.753 122.212 118.600 -0.235 0.000 2.344 25 c HA 0.421 4.997 4.570 0.011 0.000 0.326 25 c C -1.109 173.061 174.090 0.134 0.000 1.201 25 c CA -0.742 55.552 56.329 -0.059 0.000 1.410 25 c CB -1.289 41.182 42.510 -0.064 0.000 2.070 25 c HN 0.662 nan 8.230 nan 0.000 0.445 26 Y N 5.921 126.285 120.300 0.106 0.000 2.342 26 Y HA 0.657 5.214 4.550 0.013 0.000 0.338 26 Y C -0.557 175.449 175.900 0.176 0.000 0.965 26 Y CA -0.664 57.552 58.100 0.195 0.000 1.159 26 Y CB 1.255 39.915 38.460 0.333 0.000 1.157 26 Y HN 0.542 nan 8.280 nan 0.000 0.486 27 V N 6.447 126.349 119.914 -0.021 0.000 2.417 27 V HA 0.640 4.767 4.120 0.011 0.000 0.291 27 V C -0.095 176.002 176.094 0.006 0.000 1.024 27 V CA -0.392 61.881 62.300 -0.045 0.000 0.861 27 V CB 1.329 33.114 31.823 -0.064 0.000 0.985 27 V HN 0.875 nan 8.190 nan 0.000 0.436 28 T N 0.831 115.399 114.554 0.022 0.000 2.838 28 T HA 0.535 4.892 4.350 0.011 0.000 0.292 28 T C -0.339 174.491 174.700 0.217 0.000 1.113 28 T CA -0.621 61.519 62.100 0.067 0.000 1.008 28 T CB 1.935 70.682 68.868 -0.202 0.000 1.259 28 T HN 0.438 nan 8.240 nan 0.000 0.520 29 Q N -0.695 119.179 119.800 0.124 0.000 2.494 29 Q HA -0.149 4.197 4.340 0.011 0.000 0.266 29 Q C -0.507 175.597 176.000 0.174 0.000 1.053 29 Q CA 0.823 56.689 55.803 0.105 0.000 1.029 29 Q CB -2.598 26.187 28.738 0.079 0.000 1.423 29 Q HN 0.820 nan 8.270 nan 0.000 0.516 30 F N -1.159 118.830 119.950 0.066 0.000 2.458 30 F HA 0.807 5.339 4.527 0.008 0.000 0.330 30 F C 0.004 175.978 175.800 0.291 0.000 1.082 30 F CA -1.345 56.660 58.000 0.007 0.000 0.995 30 F CB 1.339 40.122 39.000 -0.362 0.000 1.170 30 F HN 0.064 nan 8.300 nan 0.000 0.478 31 H N 2.155 121.430 119.070 0.342 0.000 3.038 31 H HA 0.491 5.053 4.556 0.010 0.000 0.362 31 H C -3.052 172.543 175.328 0.445 0.000 1.167 31 H CA -1.925 54.354 56.048 0.385 0.000 1.197 31 H CB 2.884 32.807 29.762 0.269 0.000 1.840 31 H HN 0.498 nan 8.280 nan 0.000 0.540 32 P HA 0.117 nan 4.420 nan 0.000 0.277 32 P C -2.285 174.935 177.300 -0.133 0.000 1.276 32 P CA -1.270 61.522 63.100 -0.514 0.000 0.788 32 P CB 0.674 32.166 31.700 -0.346 0.000 1.114 33 P HA -0.063 nan 4.420 nan 0.000 0.227 33 P C 0.551 177.871 177.300 0.033 0.000 1.161 33 P CA 1.112 63.853 63.100 -0.598 0.000 0.788 33 P CB -0.307 30.642 31.700 -1.252 0.000 0.822 34 H N 1.104 120.122 119.070 -0.086 0.000 2.886 34 H HA 0.438 5.001 4.556 0.012 0.000 0.329 34 H C -0.310 175.048 175.328 0.051 0.000 1.044 34 H CA 0.071 56.096 56.048 -0.038 0.000 1.456 34 H CB -0.374 29.333 29.762 -0.091 0.000 1.464 34 H HN -0.025 nan 8.280 nan 0.000 0.573 35 I N 3.456 123.885 120.570 -0.235 0.000 2.800 35 I HA 0.191 4.368 4.170 0.011 0.000 0.294 35 I C -1.503 174.465 176.117 -0.249 0.000 1.538 35 I CA -0.553 60.581 61.300 -0.277 0.000 1.010 35 I CB 1.766 39.569 38.000 -0.329 0.000 1.381 35 I HN 0.714 nan 8.210 nan 0.000 0.462 36 E N 6.861 126.921 120.200 -0.235 0.000 2.191 36 E HA 0.614 4.971 4.350 0.011 0.000 0.263 36 E C -1.688 174.834 176.600 -0.130 0.000 0.881 36 E CA -0.604 55.712 56.400 -0.141 0.000 0.757 36 E CB 1.622 31.252 29.700 -0.116 0.000 1.147 36 E HN 0.467 nan 8.360 nan 0.000 0.414 37 I N 3.862 124.372 120.570 -0.101 0.000 2.418 37 I HA 0.268 4.444 4.170 0.011 0.000 0.287 37 I C -0.358 175.716 176.117 -0.072 0.000 1.008 37 I CA -0.521 60.721 61.300 -0.096 0.000 1.104 37 I CB 1.823 39.769 38.000 -0.090 0.000 1.264 37 I HN 0.428 nan 8.210 nan 0.000 0.438 38 Q N 6.247 126.002 119.800 -0.074 0.000 2.377 38 Q HA 0.681 5.027 4.340 0.011 0.000 0.271 38 Q C -1.164 174.790 176.000 -0.076 0.000 1.077 38 Q CA -0.893 54.870 55.803 -0.066 0.000 0.820 38 Q CB 3.304 32.007 28.738 -0.058 0.000 1.347 38 Q HN 0.541 nan 8.270 nan 0.000 0.444 39 M N 2.623 122.180 119.600 -0.070 0.000 2.364 39 M HA 0.510 4.996 4.480 0.011 0.000 0.334 39 M C -1.081 175.191 176.300 -0.047 0.000 1.107 39 M CA -0.547 54.708 55.300 -0.074 0.000 0.988 39 M CB 1.397 33.943 32.600 -0.090 0.000 1.673 39 M HN 0.326 nan 8.290 nan 0.000 0.441 40 L N 2.595 123.788 121.223 -0.050 0.000 2.346 40 L HA 0.582 4.928 4.340 0.011 0.000 0.276 40 L C -0.474 176.388 176.870 -0.014 0.000 1.006 40 L CA -0.724 54.090 54.840 -0.045 0.000 0.817 40 L CB 2.061 44.059 42.059 -0.102 0.000 1.272 40 L HN 0.633 nan 8.230 nan 0.000 0.421 41 K N 3.599 123.981 120.400 -0.031 0.000 2.307 41 K HA 0.292 4.619 4.320 0.011 0.000 0.263 41 K C -0.300 176.222 176.600 -0.130 0.000 0.973 41 K CA -0.478 55.712 56.287 -0.161 0.000 0.846 41 K CB 0.686 33.147 32.500 -0.064 0.000 1.100 41 K HN 0.612 nan 8.250 nan 0.000 0.438 42 N N 3.463 122.071 118.700 -0.152 0.000 2.714 42 N HA -0.227 4.520 4.740 0.011 0.000 0.252 42 N C 0.571 176.089 175.510 0.013 0.000 1.014 42 N CA 1.430 54.456 53.050 -0.039 0.000 0.735 42 N CB -1.404 37.055 38.487 -0.047 0.000 0.924 42 N HN 1.110 nan 8.380 nan 0.000 0.540 43 G N -1.874 106.948 108.800 0.037 0.000 2.189 43 G HA2 -0.383 3.583 3.960 0.011 0.000 0.267 43 G HA3 -0.383 3.583 3.960 0.011 0.000 0.267 43 G C 0.092 174.995 174.900 0.006 0.000 0.975 43 G CA 1.062 46.186 45.100 0.041 0.000 0.644 43 G HN 0.422 nan 8.290 nan 0.000 0.537 44 K N 0.575 120.971 120.400 -0.007 0.000 2.130 44 K HA 0.433 4.759 4.320 0.011 0.000 0.268 44 K C 0.397 176.990 176.600 -0.012 0.000 0.983 44 K CA -0.923 55.360 56.287 -0.007 0.000 0.893 44 K CB 1.531 34.029 32.500 -0.004 0.000 1.066 44 K HN 0.348 nan 8.250 nan 0.000 0.450 45 K N 3.351 123.744 120.400 -0.011 0.000 2.416 45 K HA 0.102 4.429 4.320 0.011 0.000 0.283 45 K C -0.265 176.332 176.600 -0.005 0.000 1.037 45 K CA -0.126 56.152 56.287 -0.015 0.000 0.995 45 K CB 0.217 32.706 32.500 -0.017 0.000 0.938 45 K HN 0.507 nan 8.250 nan 0.000 0.475 46 I N 8.470 129.038 120.570 -0.003 0.000 2.396 46 I HA 0.073 4.250 4.170 0.011 0.000 0.289 46 I C -1.077 175.034 176.117 -0.009 0.000 1.056 46 I CA -1.754 59.552 61.300 0.009 0.000 1.365 46 I CB 1.257 39.272 38.000 0.026 0.000 1.407 46 I HN 0.656 nan 8.210 nan 0.000 0.509 47 P HA -0.081 nan 4.420 nan 0.000 0.224 47 P C 0.927 178.212 177.300 -0.025 0.000 1.157 47 P CA 0.880 63.972 63.100 -0.014 0.000 0.799 47 P CB 0.176 31.872 31.700 -0.006 0.000 0.809 48 K N 0.654 121.038 120.400 -0.027 0.000 2.546 48 K HA 0.249 4.575 4.320 0.011 0.000 0.198 48 K C 0.736 177.287 176.600 -0.082 0.000 1.028 48 K CA 0.080 56.342 56.287 -0.041 0.000 1.150 48 K CB -1.249 31.235 32.500 -0.027 0.000 0.876 48 K HN 0.041 nan 8.250 nan 0.000 0.508 49 V N 2.110 121.970 119.914 -0.089 0.000 2.529 49 V HA 0.169 4.296 4.120 0.011 0.000 0.292 49 V C 0.064 176.052 176.094 -0.176 0.000 1.028 49 V CA -0.457 61.759 62.300 -0.141 0.000 1.074 49 V CB 1.110 32.867 31.823 -0.109 0.000 0.958 49 V HN 0.627 nan 8.190 nan 0.000 0.481 50 E N 5.115 125.119 120.200 -0.326 0.000 2.175 50 E HA 0.506 4.862 4.350 0.011 0.000 0.278 50 E C -0.658 175.809 176.600 -0.223 0.000 0.969 50 E CA -0.450 55.750 56.400 -0.332 0.000 0.796 50 E CB 0.995 30.331 29.700 -0.608 0.000 1.104 50 E HN 0.489 nan 8.360 nan 0.000 0.395 51 M N 2.209 121.772 119.600 -0.062 0.000 2.436 51 M HA 0.340 4.826 4.480 0.011 0.000 0.331 51 M C 0.148 176.499 176.300 0.085 0.000 1.135 51 M CA -0.897 54.420 55.300 0.029 0.000 0.987 51 M CB 1.451 34.069 32.600 0.030 0.000 1.687 51 M HN 0.600 nan 8.290 nan 0.000 0.445 52 S N 0.811 116.591 115.700 0.135 0.000 2.608 52 S HA 0.238 4.714 4.470 0.011 0.000 0.261 52 S C -0.233 174.429 174.600 0.103 0.000 1.314 52 S CA -0.733 57.545 58.200 0.130 0.000 0.992 52 S CB 0.523 63.823 63.200 0.167 0.000 0.935 52 S HN 0.601 nan 8.310 nan 0.000 0.564 53 D N 1.138 121.587 120.400 0.082 0.000 2.455 53 D HA 0.094 4.741 4.640 0.011 0.000 0.241 53 D C 0.240 176.575 176.300 0.058 0.000 1.138 53 D CA 0.149 54.186 54.000 0.062 0.000 0.877 53 D CB 0.200 41.025 40.800 0.042 0.000 1.187 53 D HN 0.640 nan 8.370 nan 0.000 0.451 54 M N 2.157 121.797 119.600 0.067 0.000 2.260 54 M HA 0.019 4.505 4.480 0.011 0.000 0.348 54 M C -0.020 176.274 176.300 -0.009 0.000 1.342 54 M CA 0.782 56.125 55.300 0.070 0.000 1.040 54 M CB 0.324 32.994 32.600 0.118 0.000 1.810 54 M HN 0.240 nan 8.290 nan 0.000 0.453 55 S N 3.691 119.256 115.700 -0.225 0.000 2.840 55 S HA 0.946 5.423 4.470 0.011 0.000 0.307 55 S C -1.522 172.780 174.600 -0.498 0.000 1.180 55 S CA -0.727 57.222 58.200 -0.419 0.000 0.846 55 S CB 0.800 63.619 63.200 -0.635 0.000 1.233 55 S HN 0.769 nan 8.310 nan 0.000 0.548 56 F N -0.772 118.864 119.950 -0.523 0.000 2.662 56 F HA 0.846 5.379 4.527 0.011 0.000 0.312 56 F C -0.361 175.431 175.800 -0.014 0.000 1.113 56 F CA -0.896 56.859 58.000 -0.408 0.000 0.951 56 F CB 0.941 39.514 39.000 -0.712 0.000 1.344 56 F HN 0.393 nan 8.300 nan 0.000 0.462 57 S N 0.351 116.224 115.700 0.289 0.000 2.738 57 S HA 0.311 4.788 4.470 0.011 0.000 0.284 57 S C 0.956 175.519 174.600 -0.062 0.000 1.146 57 S CA -0.742 57.536 58.200 0.130 0.000 0.997 57 S CB 1.562 64.815 63.200 0.088 0.000 1.081 57 S HN 0.800 nan 8.310 nan 0.000 0.553 58 K N 1.066 121.376 120.400 -0.150 0.000 2.089 58 K HA -0.200 4.127 4.320 0.011 0.000 0.210 58 K C 1.013 177.383 176.600 -0.384 0.000 1.048 58 K CA 1.995 58.117 56.287 -0.276 0.000 0.926 58 K CB -0.223 32.178 32.500 -0.165 0.000 0.714 58 K HN 0.681 nan 8.250 nan 0.000 0.448 59 D N -2.026 118.266 120.400 -0.179 0.000 2.324 59 D HA -0.121 4.525 4.640 0.011 0.000 0.235 59 D C -0.237 176.111 176.300 0.080 0.000 1.095 59 D CA 0.181 54.154 54.000 -0.046 0.000 0.871 59 D CB -0.476 40.342 40.800 0.029 0.000 0.906 59 D HN 0.503 nan 8.370 nan 0.000 0.522 60 W N -0.104 121.167 121.300 -0.049 0.000 1.440 60 W HA -0.280 4.385 4.660 0.008 0.000 0.242 60 W C 0.366 176.630 176.519 -0.426 0.000 0.991 60 W CA 0.560 57.744 57.345 -0.268 0.000 0.407 60 W CB -2.432 26.838 29.460 -0.316 0.000 1.999 60 W HN 0.206 nan 8.180 nan 0.000 1.219 61 S N 0.915 116.581 115.700 -0.057 0.000 2.565 61 S HA 0.563 5.040 4.470 0.011 0.000 0.276 61 S C -0.063 174.391 174.600 -0.244 0.000 1.326 61 S CA -0.690 57.450 58.200 -0.100 0.000 1.045 61 S CB 0.717 63.925 63.200 0.013 0.000 0.918 61 S HN 0.065 nan 8.310 nan 0.000 0.505 62 F N 1.960 121.722 119.950 -0.312 0.000 2.444 62 F HA 0.481 5.014 4.527 0.009 0.000 0.331 62 F C 0.426 175.949 175.800 -0.463 0.000 1.167 62 F CA -0.171 57.499 58.000 -0.551 0.000 1.262 62 F CB 0.441 38.850 39.000 -0.985 0.000 1.196 62 F HN 0.779 nan 8.300 nan 0.000 0.583 63 Y N 0.167 120.453 120.300 -0.024 0.000 2.609 63 Y HA 0.804 5.360 4.550 0.010 0.000 0.336 63 Y C -1.590 174.486 175.900 0.292 0.000 1.129 63 Y CA -1.938 56.239 58.100 0.127 0.000 1.040 63 Y CB 1.389 39.866 38.460 0.028 0.000 1.310 63 Y HN 0.619 nan 8.280 nan 0.000 0.460 64 I N 2.587 123.469 120.570 0.519 0.000 2.842 64 I HA 0.509 4.686 4.170 0.011 0.000 0.297 64 I C -2.309 174.075 176.117 0.445 0.000 1.380 64 I CA -1.089 60.464 61.300 0.422 0.000 1.018 64 I CB 2.209 40.401 38.000 0.321 0.000 1.311 64 I HN 0.830 nan 8.210 nan 0.000 0.439 65 L N 7.193 128.657 121.223 0.401 0.000 2.305 65 L HA 0.892 5.238 4.340 0.011 0.000 0.284 65 L C -0.680 176.316 176.870 0.210 0.000 1.013 65 L CA 0.003 55.056 54.840 0.354 0.000 0.819 65 L CB 1.323 43.565 42.059 0.305 0.000 1.227 65 L HN 0.631 nan 8.230 nan 0.000 0.417 66 A N 3.761 126.662 122.820 0.135 0.000 2.325 66 A HA 0.812 5.139 4.320 0.011 0.000 0.333 66 A C -1.224 176.383 177.584 0.039 0.000 1.155 66 A CA -0.253 51.811 52.037 0.044 0.000 0.814 66 A CB 0.527 19.517 19.000 -0.018 0.000 1.206 66 A HN 1.029 nan 8.150 nan 0.000 0.482 67 H N -1.527 117.488 119.070 -0.091 0.000 3.012 67 H HA 0.834 5.396 4.556 0.011 0.000 0.367 67 H C -0.858 174.399 175.328 -0.118 0.000 1.211 67 H CA -0.245 55.716 56.048 -0.145 0.000 1.139 67 H CB 1.749 31.427 29.762 -0.139 0.000 1.838 67 H HN 0.610 nan 8.280 nan 0.000 0.550 68 T N 0.946 115.432 114.554 -0.113 0.000 2.923 68 T HA 0.243 4.600 4.350 0.011 0.000 0.311 68 T C -1.076 173.621 174.700 -0.005 0.000 1.183 68 T CA -0.853 61.186 62.100 -0.103 0.000 1.020 68 T CB 1.379 70.178 68.868 -0.115 0.000 1.165 68 T HN 0.771 nan 8.240 nan 0.000 0.482 69 E N 2.252 122.479 120.200 0.044 0.000 2.413 69 E HA 0.425 4.782 4.350 0.011 0.000 0.263 69 E C -0.634 176.051 176.600 0.142 0.000 1.015 69 E CA 0.167 56.622 56.400 0.092 0.000 0.916 69 E CB 0.346 30.082 29.700 0.059 0.000 0.947 69 E HN 0.437 nan 8.360 nan 0.000 0.440 70 F N -1.079 118.765 119.950 -0.178 0.000 2.668 70 F HA 0.484 5.018 4.527 0.012 0.000 0.309 70 F C -1.265 174.408 175.800 -0.211 0.000 1.117 70 F CA -1.293 56.550 58.000 -0.261 0.000 0.951 70 F CB 1.152 39.769 39.000 -0.639 0.000 1.323 70 F HN 0.201 nan 8.300 nan 0.000 0.451 71 T N 1.675 115.983 114.554 -0.410 0.000 2.892 71 T HA 0.588 4.944 4.350 0.011 0.000 0.311 71 T C -3.071 171.413 174.700 -0.360 0.000 1.033 71 T CA -1.787 60.058 62.100 -0.425 0.000 0.991 71 T CB 1.202 69.990 68.868 -0.133 0.000 0.981 71 T HN 0.552 nan 8.240 nan 0.000 0.457 72 P HA 0.328 nan 4.420 nan 0.000 0.271 72 P C 0.024 177.378 177.300 0.090 0.000 1.218 72 P CA 0.071 63.133 63.100 -0.063 0.000 0.780 72 P CB 0.894 32.605 31.700 0.019 0.000 0.901 73 T N -2.494 112.195 114.554 0.226 0.000 2.812 73 T HA 0.264 4.620 4.350 0.011 0.000 0.294 73 T C 0.989 175.786 174.700 0.161 0.000 1.159 73 T CA -0.721 61.468 62.100 0.148 0.000 1.008 73 T CB 1.198 70.137 68.868 0.119 0.000 1.289 73 T HN 0.354 nan 8.240 nan 0.000 0.514 74 E N 0.400 120.662 120.200 0.103 0.000 2.472 74 E HA -0.043 4.314 4.350 0.011 0.000 0.200 74 E C 1.219 177.866 176.600 0.078 0.000 1.046 74 E CA 1.362 57.812 56.400 0.082 0.000 0.871 74 E CB -0.623 29.108 29.700 0.053 0.000 0.806 74 E HN 0.880 nan 8.360 nan 0.000 0.533 75 T N -2.843 111.764 114.554 0.089 0.000 3.058 75 T HA 0.155 4.511 4.350 0.011 0.000 0.278 75 T C -0.004 174.732 174.700 0.060 0.000 0.974 75 T CA -0.573 61.565 62.100 0.063 0.000 0.893 75 T CB 0.413 69.308 68.868 0.044 0.000 1.138 75 T HN -0.144 nan 8.240 nan 0.000 0.529 76 D N 3.110 123.571 120.400 0.102 0.000 2.375 76 D HA 0.407 5.053 4.640 0.011 0.000 0.247 76 D C -0.127 176.202 176.300 0.048 0.000 1.061 76 D CA -0.082 53.926 54.000 0.014 0.000 0.834 76 D CB 2.260 43.049 40.800 -0.018 0.000 1.247 76 D HN 0.411 nan 8.370 nan 0.000 0.489 77 T N -0.487 114.040 114.554 -0.045 0.000 2.907 77 T HA 0.602 4.958 4.350 0.011 0.000 0.284 77 T C -0.626 174.012 174.700 -0.104 0.000 1.004 77 T CA -0.434 61.740 62.100 0.122 0.000 1.063 77 T CB 0.857 69.859 68.868 0.222 0.000 0.992 77 T HN 0.212 nan 8.240 nan 0.000 0.483 78 Y N 0.233 120.771 120.300 0.397 0.000 2.462 78 Y HA 0.711 5.267 4.550 0.010 0.000 0.346 78 Y C 0.248 176.185 175.900 0.061 0.000 0.976 78 Y CA -0.936 57.282 58.100 0.195 0.000 1.044 78 Y CB 2.451 40.979 38.460 0.113 0.000 1.230 78 Y HN 1.182 nan 8.280 nan 0.000 0.455 79 A N 0.807 123.600 122.820 -0.044 0.000 2.594 79 A HA 0.713 5.040 4.320 0.011 0.000 0.291 79 A C -1.863 175.604 177.584 -0.196 0.000 1.105 79 A CA -0.733 51.104 52.037 -0.334 0.000 0.694 79 A CB 1.303 19.692 19.000 -1.019 0.000 1.291 79 A HN 0.824 nan 8.150 nan 0.000 0.410 80 c N 0.865 119.358 118.600 -0.179 0.000 2.369 80 c HA 0.828 5.404 4.570 0.011 0.000 0.322 80 c C 0.012 174.026 174.090 -0.126 0.000 1.258 80 c CA -0.425 55.830 56.329 -0.125 0.000 1.487 80 c CB 0.257 42.720 42.510 -0.078 0.000 2.165 80 c HN 0.908 nan 8.230 nan 0.000 0.483 81 R N 4.304 124.737 120.500 -0.113 0.000 2.445 81 R HA 0.817 5.164 4.340 0.011 0.000 0.308 81 R C -1.688 174.559 176.300 -0.088 0.000 0.961 81 R CA -0.362 55.682 56.100 -0.094 0.000 0.862 81 R CB 1.505 31.754 30.300 -0.086 0.000 1.144 81 R HN 0.614 nan 8.270 nan 0.000 0.447 82 V N 4.704 124.567 119.914 -0.085 0.000 2.531 82 V HA 0.378 4.505 4.120 0.011 0.000 0.301 82 V C -0.658 175.384 176.094 -0.087 0.000 1.034 82 V CA -0.864 61.370 62.300 -0.110 0.000 0.865 82 V CB 1.946 33.682 31.823 -0.145 0.000 0.995 82 V HN 0.732 nan 8.190 nan 0.000 0.424 83 K N 4.391 124.731 120.400 -0.099 0.000 2.235 83 K HA 0.581 4.908 4.320 0.011 0.000 0.266 83 K C -0.967 175.583 176.600 -0.083 0.000 0.980 83 K CA -0.638 55.599 56.287 -0.084 0.000 0.849 83 K CB 1.468 33.909 32.500 -0.098 0.000 1.098 83 K HN 0.792 nan 8.250 nan 0.000 0.445 84 H N 0.660 119.629 119.070 -0.168 0.000 3.046 84 H HA 0.188 4.750 4.556 0.009 0.000 0.363 84 H C 0.020 175.291 175.328 -0.096 0.000 1.203 84 H CA -0.152 55.791 56.048 -0.175 0.000 1.169 84 H CB 2.191 31.846 29.762 -0.178 0.000 1.851 84 H HN 0.650 nan 8.280 nan 0.000 0.546 85 A N 2.540 124.960 122.820 -0.667 0.000 2.024 85 A HA -0.186 4.141 4.320 0.011 0.000 0.220 85 A C 2.106 179.597 177.584 -0.154 0.000 1.164 85 A CA 2.072 53.896 52.037 -0.354 0.000 0.643 85 A CB -0.654 18.145 19.000 -0.335 0.000 0.806 85 A HN 0.689 nan 8.150 nan 0.000 0.451 86 S N -1.412 114.285 115.700 -0.004 0.000 2.515 86 S HA 0.185 4.662 4.470 0.011 0.000 0.231 86 S C 0.661 175.329 174.600 0.114 0.000 0.987 86 S CA 0.444 58.746 58.200 0.171 0.000 0.936 86 S CB -0.357 63.059 63.200 0.361 0.000 0.766 86 S HN 0.485 nan 8.310 nan 0.000 0.528 87 M N 0.229 119.881 119.600 0.086 0.000 2.465 87 M HA 0.617 5.103 4.480 0.011 0.000 0.316 87 M C 0.874 177.185 176.300 0.019 0.000 1.121 87 M CA -0.387 54.944 55.300 0.052 0.000 0.934 87 M CB 2.109 34.741 32.600 0.054 0.000 1.692 87 M HN 0.066 nan 8.290 nan 0.000 0.444 88 A N 1.435 124.264 122.820 0.016 0.000 2.016 88 A HA 0.098 4.425 4.320 0.011 0.000 0.217 88 A C 0.472 178.057 177.584 0.001 0.000 1.162 88 A CA 1.330 53.370 52.037 0.006 0.000 0.662 88 A CB 0.032 19.037 19.000 0.008 0.000 0.812 88 A HN 0.812 nan 8.150 nan 0.000 0.450 89 E N -1.133 119.070 120.200 0.005 0.000 2.369 89 E HA 0.508 4.865 4.350 0.011 0.000 0.270 89 E C -2.871 173.729 176.600 -0.001 0.000 0.909 89 E CA -2.278 54.124 56.400 0.002 0.000 0.775 89 E CB 1.576 31.280 29.700 0.008 0.000 1.270 89 E HN -0.042 nan 8.360 nan 0.000 0.445 90 P HA -0.001 nan 4.420 nan 0.000 0.266 90 P C -1.211 176.085 177.300 -0.006 0.000 1.195 90 P CA 0.161 63.251 63.100 -0.016 0.000 0.768 90 P CB 0.365 32.053 31.700 -0.020 0.000 0.838 91 K N 1.909 122.300 120.400 -0.014 0.000 2.307 91 K HA 0.404 4.731 4.320 0.011 0.000 0.263 91 K C -1.038 175.554 176.600 -0.014 0.000 0.973 91 K CA -0.341 55.944 56.287 -0.003 0.000 0.846 91 K CB 0.646 33.144 32.500 -0.004 0.000 1.100 91 K HN 0.321 nan 8.250 nan 0.000 0.438 92 T N 3.325 117.883 114.554 0.007 0.000 2.779 92 T HA 0.261 4.617 4.350 0.011 0.000 0.280 92 T C -0.978 173.735 174.700 0.023 0.000 0.987 92 T CA -0.720 61.368 62.100 -0.021 0.000 0.966 92 T CB 1.300 70.162 68.868 -0.009 0.000 0.933 92 T HN 0.468 nan 8.240 nan 0.000 0.442 93 V N 4.003 123.907 119.914 -0.018 0.000 2.495 93 V HA 0.661 4.787 4.120 0.011 0.000 0.298 93 V C -1.576 174.521 176.094 0.005 0.000 1.031 93 V CA -0.821 61.516 62.300 0.062 0.000 0.871 93 V CB 1.016 32.891 31.823 0.085 0.000 0.988 93 V HN 0.795 nan 8.190 nan 0.000 0.432 94 Y N 4.516 124.874 120.300 0.097 0.000 2.310 94 Y HA 0.381 4.937 4.550 0.009 0.000 0.326 94 Y C 0.047 176.071 175.900 0.206 0.000 1.151 94 Y CA 0.105 58.289 58.100 0.141 0.000 1.195 94 Y CB 1.195 39.713 38.460 0.098 0.000 1.210 94 Y HN 0.915 nan 8.280 nan 0.000 0.483 95 W N 6.164 127.570 121.300 0.176 0.000 2.397 95 W HA 0.023 4.689 4.660 0.010 0.000 0.327 95 W C 0.984 177.619 176.519 0.192 0.000 1.421 95 W CA -0.818 56.617 57.345 0.150 0.000 1.288 95 W CB 0.348 29.878 29.460 0.116 0.000 1.312 95 W HN 0.659 nan 8.180 nan 0.000 0.559 96 D N 4.696 124.954 120.400 -0.236 0.000 2.378 96 D HA -0.164 4.482 4.640 0.011 0.000 0.227 96 D C 0.961 176.908 176.300 -0.590 0.000 1.012 96 D CA 0.508 54.340 54.000 -0.280 0.000 0.905 96 D CB -0.165 40.558 40.800 -0.128 0.000 0.895 96 D HN 0.755 nan 8.370 nan 0.000 0.532 97 R N -1.313 118.321 120.500 -1.443 0.000 3.922 97 R HA -0.160 4.187 4.340 0.011 0.000 0.447 97 R C -0.022 175.782 176.300 -0.826 0.000 1.035 97 R CA 1.498 56.566 56.100 -1.720 0.000 1.289 97 R CB -1.752 28.096 30.300 -0.752 0.000 1.906 97 R HN 0.243 nan 8.270 nan 0.000 0.540 98 D N -0.348 119.775 120.400 -0.462 0.000 2.525 98 D HA 0.151 4.798 4.640 0.011 0.000 0.248 98 D C 1.220 177.604 176.300 0.139 0.000 1.000 98 D CA 0.471 54.422 54.000 -0.082 0.000 0.923 98 D CB 0.076 40.840 40.800 -0.060 0.000 1.101 98 D HN 0.046 nan 8.370 nan 0.000 0.493 99 M N 0.000 119.714 119.600 0.190 0.000 2.572 99 M HA 0.000 4.487 4.480 0.011 0.000 0.227 99 M CA 0.000 55.546 55.300 0.411 0.000 0.988 99 M CB 0.000 32.845 32.600 0.409 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411