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 2ebe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQAVRLFQGY MWHPRALALD LKALLPGEVA GARLLWDEVP PPTPFFEDGT DATA SEQUENCE PTHTQRFYQL TLLVLTEEPP EALKPLAEEA AEALGEVLEG LPPEVGWLLL DATA SEQUENCE EDLRPL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 Q N 1.696 121.498 119.800 0.003 0.000 2.230 2 Q HA 0.901 5.239 4.340 -0.004 0.000 0.253 2 Q C -0.280 175.722 176.000 0.005 0.000 0.919 2 Q CA -0.780 55.025 55.803 0.004 0.000 0.908 2 Q CB 2.161 30.902 28.738 0.005 0.000 1.245 2 Q HN 0.660 nan 8.270 nan 0.000 0.437 3 A N 2.881 125.704 122.820 0.004 0.000 2.276 3 A HA 0.510 4.828 4.320 -0.004 0.000 0.300 3 A C -0.528 177.062 177.584 0.009 0.000 1.235 3 A CA -0.678 51.362 52.037 0.005 0.000 0.867 3 A CB 0.652 19.653 19.000 0.002 0.000 1.137 3 A HN 0.565 nan 8.150 nan 0.000 0.527 4 V N 4.197 124.118 119.914 0.012 0.000 2.370 4 V HA 0.343 4.461 4.120 -0.004 0.000 0.283 4 V C 0.288 176.396 176.094 0.024 0.000 1.023 4 V CA -0.570 61.741 62.300 0.018 0.000 0.857 4 V CB 1.293 33.127 31.823 0.019 0.000 0.985 4 V HN 0.909 nan 8.190 nan 0.000 0.443 5 R N 5.151 125.670 120.500 0.031 0.000 2.196 5 R HA 0.535 4.872 4.340 -0.004 0.000 0.340 5 R C -0.988 175.349 176.300 0.063 0.000 1.043 5 R CA -0.288 55.837 56.100 0.042 0.000 0.883 5 R CB 0.657 30.984 30.300 0.045 0.000 1.078 5 R HN 0.597 nan 8.270 nan 0.000 0.462 6 L N 4.708 125.966 121.223 0.059 0.000 2.265 6 L HA 0.325 4.663 4.340 -0.004 0.000 0.289 6 L C -0.044 176.883 176.870 0.095 0.000 1.033 6 L CA -0.879 54.007 54.840 0.077 0.000 0.814 6 L CB 0.579 42.664 42.059 0.043 0.000 1.203 6 L HN 0.473 nan 8.230 nan 0.000 0.423 7 F N 3.605 123.555 119.950 0.001 0.000 2.578 7 F HA 0.017 4.541 4.527 -0.004 0.000 0.376 7 F C 1.160 176.950 175.800 -0.016 0.000 1.085 7 F CA 0.396 58.386 58.000 -0.018 0.000 1.260 7 F CB 0.630 39.614 39.000 -0.026 0.000 1.095 7 F HN 0.521 nan 8.300 nan 0.000 0.573 8 Q N 4.431 123.729 119.800 -0.836 0.000 2.402 8 Q HA 0.370 4.708 4.340 -0.004 0.000 0.231 8 Q C 0.940 176.432 176.000 -0.847 0.000 0.888 8 Q CA 0.676 56.097 55.803 -0.638 0.000 0.938 8 Q CB 0.823 29.379 28.738 -0.304 0.000 1.086 8 Q HN 1.005 nan 8.270 nan 0.000 0.543 9 G N -0.450 107.480 108.800 -1.449 0.000 2.302 9 G HA2 0.094 4.052 3.960 -0.004 0.000 0.264 9 G HA3 0.094 4.052 3.960 -0.004 0.000 0.264 9 G C -1.899 172.718 174.900 -0.471 0.000 1.335 9 G CA -0.921 43.716 45.100 -0.772 0.000 0.982 9 G HN -0.002 nan 8.290 nan 0.000 0.473 10 Y N -0.130 120.370 120.300 0.334 0.000 2.576 10 Y HA 0.814 5.361 4.550 -0.004 0.000 0.346 10 Y C 0.674 176.874 175.900 0.499 0.000 1.018 10 Y CA -0.614 57.795 58.100 0.516 0.000 1.050 10 Y CB 2.312 41.219 38.460 0.745 0.000 1.280 10 Y HN 0.895 nan 8.280 nan 0.000 0.474 11 M N 1.361 121.342 119.600 0.635 0.000 2.550 11 M HA 0.844 5.322 4.480 -0.004 0.000 0.292 11 M C -2.167 174.366 176.300 0.389 0.000 1.221 11 M CA -0.436 55.024 55.300 0.267 0.000 0.873 11 M CB 3.375 35.998 32.600 0.040 0.000 1.727 11 M HN 0.813 nan 8.290 nan 0.000 0.459 12 W N 0.313 121.645 121.300 0.053 0.000 3.066 12 W HA 0.824 5.479 4.660 -0.008 0.000 0.330 12 W C -2.102 174.388 176.519 -0.049 0.000 1.253 12 W CA -0.716 56.508 57.345 -0.202 0.000 1.187 12 W CB 0.322 29.214 29.460 -0.947 0.000 1.434 12 W HN 1.137 nan 8.180 nan 0.000 0.572 13 H N -3.108 116.082 119.070 0.199 0.000 3.014 13 H HA 0.703 5.256 4.556 -0.005 0.000 0.337 13 H C -3.107 172.318 175.328 0.161 0.000 1.320 13 H CA -2.621 53.500 56.048 0.122 0.000 1.128 13 H CB 1.261 31.054 29.762 0.051 0.000 1.862 13 H HN 0.147 nan 8.280 nan 0.000 0.536 14 P HA -0.016 nan 4.420 nan 0.000 0.264 14 P C 0.563 178.007 177.300 0.240 0.000 1.183 14 P CA 0.034 63.255 63.100 0.203 0.000 0.763 14 P CB 0.700 32.498 31.700 0.162 0.000 0.807 15 R N 3.374 123.964 120.500 0.149 0.000 2.193 15 R HA -0.078 4.259 4.340 -0.004 0.000 0.229 15 R C 1.505 177.908 176.300 0.172 0.000 1.110 15 R CA 1.588 57.775 56.100 0.146 0.000 0.988 15 R CB -1.015 29.351 30.300 0.110 0.000 0.871 15 R HN 0.372 nan 8.270 nan 0.000 0.458 16 A N 1.265 124.175 122.820 0.149 0.000 2.167 16 A HA 0.098 4.416 4.320 -0.004 0.000 0.214 16 A C 0.801 178.456 177.584 0.118 0.000 1.151 16 A CA 0.071 52.178 52.037 0.118 0.000 0.735 16 A CB 0.013 19.068 19.000 0.091 0.000 0.802 16 A HN 0.279 nan 8.150 nan 0.000 0.467 17 L N 0.413 121.733 121.223 0.161 0.000 2.257 17 L HA 0.590 4.928 4.340 -0.004 0.000 0.290 17 L C 0.478 177.390 176.870 0.070 0.000 1.044 17 L CA -0.229 54.670 54.840 0.098 0.000 0.810 17 L CB 0.978 43.087 42.059 0.082 0.000 1.193 17 L HN 0.115 nan 8.230 nan 0.000 0.425 18 A N 7.126 129.962 122.820 0.026 0.000 3.091 18 A HA 0.377 4.695 4.320 -0.004 0.000 0.264 18 A C 0.082 177.624 177.584 -0.070 0.000 1.673 18 A CA -0.439 51.610 52.037 0.020 0.000 1.362 18 A CB -1.103 17.921 19.000 0.040 0.000 1.137 18 A HN 0.713 nan 8.150 nan 0.000 0.617 19 L N 0.327 121.415 121.223 -0.225 0.000 2.452 19 L HA 0.180 4.517 4.340 -0.004 0.000 0.267 19 L C 0.329 177.104 176.870 -0.158 0.000 1.188 19 L CA -0.405 54.276 54.840 -0.266 0.000 0.821 19 L CB 0.661 42.419 42.059 -0.502 0.000 1.102 19 L HN 0.425 nan 8.230 nan 0.000 0.470 20 D N 2.215 122.538 120.400 -0.128 0.000 2.493 20 D HA 0.207 4.845 4.640 -0.004 0.000 0.235 20 D C 0.943 177.173 176.300 -0.115 0.000 1.117 20 D CA -0.209 53.750 54.000 -0.067 0.000 0.930 20 D CB 0.692 41.471 40.800 -0.035 0.000 1.010 20 D HN 0.377 nan 8.370 nan 0.000 0.514 21 L N 2.429 123.554 121.223 -0.163 0.000 2.127 21 L HA -0.139 4.199 4.340 -0.004 0.000 0.211 21 L C 2.383 179.136 176.870 -0.194 0.000 1.089 21 L CA 0.900 55.525 54.840 -0.358 0.000 0.757 21 L CB -0.207 41.453 42.059 -0.666 0.000 0.899 21 L HN 0.335 nan 8.230 nan 0.000 0.434 22 K N 0.433 120.926 120.400 0.155 0.000 2.147 22 K HA -0.155 4.163 4.320 -0.004 0.000 0.205 22 K C 1.999 178.662 176.600 0.104 0.000 1.049 22 K CA 1.257 57.725 56.287 0.303 0.000 0.936 22 K CB 0.014 32.662 32.500 0.245 0.000 0.722 22 K HN 0.302 nan 8.250 nan 0.000 0.446 23 A N 0.253 123.080 122.820 0.012 0.000 2.081 23 A HA 0.087 4.405 4.320 -0.004 0.000 0.214 23 A C 1.795 179.336 177.584 -0.073 0.000 1.158 23 A CA 0.436 52.460 52.037 -0.022 0.000 0.724 23 A CB -0.046 18.937 19.000 -0.028 0.000 0.826 23 A HN 0.244 nan 8.150 nan 0.000 0.463 24 L N -0.818 120.322 121.223 -0.138 0.000 2.298 24 L HA 0.233 4.571 4.340 -0.004 0.000 0.209 24 L C 0.337 177.072 176.870 -0.225 0.000 1.084 24 L CA 0.185 54.911 54.840 -0.190 0.000 0.816 24 L CB -0.086 41.822 42.059 -0.252 0.000 0.967 24 L HN 0.215 nan 8.230 nan 0.000 0.460 25 L N 0.442 121.501 121.223 -0.274 0.000 2.344 25 L HA 0.406 4.744 4.340 -0.004 0.000 0.272 25 L C -2.042 174.786 176.870 -0.070 0.000 1.035 25 L CA -1.929 52.745 54.840 -0.275 0.000 0.807 25 L CB 1.105 42.796 42.059 -0.613 0.000 1.237 25 L HN -0.144 nan 8.230 nan 0.000 0.442 26 P HA 0.118 nan 4.420 nan 0.000 0.276 26 P C 0.277 177.639 177.300 0.104 0.000 1.244 26 P CA -0.408 62.700 63.100 0.014 0.000 0.801 26 P CB 1.202 32.888 31.700 -0.024 0.000 1.006 27 G N 0.587 109.436 108.800 0.082 0.000 2.572 27 G HA2 -0.009 3.948 3.960 -0.004 0.000 0.216 27 G HA3 -0.009 3.948 3.960 -0.004 0.000 0.216 27 G C 0.378 175.311 174.900 0.055 0.000 1.133 27 G CA 0.151 45.302 45.100 0.085 0.000 0.791 27 G HN 0.745 nan 8.290 nan 0.000 0.538 28 E N -1.578 118.643 120.200 0.035 0.000 2.433 28 E HA 0.628 4.976 4.350 -0.004 0.000 0.278 28 E C -2.018 174.583 176.600 0.002 0.000 0.976 28 E CA -0.970 55.440 56.400 0.016 0.000 0.793 28 E CB 2.281 31.983 29.700 0.004 0.000 1.311 28 E HN -0.118 nan 8.360 nan 0.000 0.460 29 V N 0.891 120.801 119.914 -0.005 0.000 2.668 29 V HA 0.563 4.681 4.120 -0.004 0.000 0.304 29 V C 0.129 176.214 176.094 -0.016 0.000 1.071 29 V CA -0.089 62.199 62.300 -0.020 0.000 0.894 29 V CB 1.208 33.011 31.823 -0.032 0.000 1.008 29 V HN 1.203 nan 8.190 nan 0.000 0.425 30 A N 3.640 126.450 122.820 -0.017 0.000 2.832 30 A HA 0.060 4.378 4.320 -0.004 0.000 0.280 30 A C 1.811 179.390 177.584 -0.009 0.000 1.464 30 A CA 1.557 53.587 52.037 -0.013 0.000 0.804 30 A CB -1.556 17.437 19.000 -0.013 0.000 1.020 30 A HN 2.795 nan 8.150 nan 0.000 0.563 31 G N -3.259 105.536 108.800 -0.008 0.000 2.179 31 G HA2 0.187 4.145 3.960 -0.004 0.000 0.260 31 G HA3 0.187 4.145 3.960 -0.004 0.000 0.260 31 G C 0.730 175.627 174.900 -0.005 0.000 0.977 31 G CA 1.322 46.419 45.100 -0.006 0.000 0.641 31 G HN 2.591 nan 8.290 nan 0.000 0.533 32 A N -0.365 122.452 122.820 -0.005 0.000 2.324 32 A HA 0.850 5.168 4.320 -0.004 0.000 0.330 32 A C 0.408 177.991 177.584 -0.002 0.000 1.165 32 A CA -0.008 52.027 52.037 -0.003 0.000 0.813 32 A CB 0.878 19.876 19.000 -0.003 0.000 1.197 32 A HN 0.971 nan 8.150 nan 0.000 0.484 33 R N 1.133 121.630 120.500 -0.005 0.000 2.484 33 R HA 0.239 4.577 4.340 -0.004 0.000 0.293 33 R C -0.755 175.547 176.300 0.003 0.000 1.023 33 R CA -0.014 56.082 56.100 -0.008 0.000 1.037 33 R CB -0.187 30.099 30.300 -0.024 0.000 0.951 33 R HN 0.597 nan 8.270 nan 0.000 0.418 34 L N 6.129 127.369 121.223 0.029 0.000 2.264 34 L HA 0.454 4.791 4.340 -0.004 0.000 0.289 34 L C -1.313 175.596 176.870 0.064 0.000 1.044 34 L CA -0.076 54.814 54.840 0.083 0.000 0.807 34 L CB 0.843 42.993 42.059 0.151 0.000 1.192 34 L HN 0.664 nan 8.230 nan 0.000 0.425 35 L N 5.093 126.349 121.223 0.056 0.000 2.342 35 L HA 0.670 5.007 4.340 -0.004 0.000 0.271 35 L C -1.382 175.577 176.870 0.148 0.000 1.008 35 L CA -0.630 54.167 54.840 -0.071 0.000 0.818 35 L CB 1.802 43.818 42.059 -0.071 0.000 1.296 35 L HN 0.815 nan 8.230 nan 0.000 0.427 36 W N 0.741 122.074 121.300 0.056 0.000 3.274 36 W HA 0.682 5.342 4.660 -0.000 0.000 0.327 36 W C -1.726 174.908 176.519 0.191 0.000 1.172 36 W CA -0.661 56.754 57.345 0.117 0.000 1.217 36 W CB 0.956 30.456 29.460 0.066 0.000 1.376 36 W HN 0.208 nan 8.180 nan 0.000 0.507 37 D N 2.252 122.915 120.400 0.438 0.000 2.879 37 D HA 0.105 4.742 4.640 -0.004 0.000 0.236 37 D C -1.136 175.405 176.300 0.403 0.000 1.171 37 D CA -0.820 53.384 54.000 0.340 0.000 0.868 37 D CB 2.842 43.752 40.800 0.183 0.000 1.598 37 D HN 0.666 nan 8.370 nan 0.000 0.497 38 E N 1.415 121.797 120.200 0.303 0.000 2.376 38 E HA 0.292 4.639 4.350 -0.004 0.000 0.266 38 E C -0.583 176.047 176.600 0.051 0.000 1.009 38 E CA -0.346 56.046 56.400 -0.013 0.000 0.902 38 E CB 0.819 30.466 29.700 -0.090 0.000 0.972 38 E HN 0.307 nan 8.360 nan 0.000 0.439 39 V N 1.109 121.051 119.914 0.047 0.000 3.181 39 V HA 0.632 4.749 4.120 -0.004 0.000 0.308 39 V C -2.725 173.375 176.094 0.012 0.000 1.214 39 V CA -2.337 60.006 62.300 0.072 0.000 1.053 39 V CB 1.256 33.180 31.823 0.167 0.000 1.069 39 V HN 0.607 nan 8.190 nan 0.000 0.441 40 P HA 0.401 nan 4.420 nan 0.000 0.272 40 P C -2.787 174.333 177.300 -0.300 0.000 1.230 40 P CA -1.073 61.946 63.100 -0.135 0.000 0.788 40 P CB -0.354 31.270 31.700 -0.128 0.000 0.949 41 P HA 0.034 nan 4.420 nan 0.000 0.268 41 P C -1.555 175.253 177.300 -0.819 0.000 1.204 41 P CA -0.790 61.639 63.100 -1.119 0.000 0.768 41 P CB -0.327 30.689 31.700 -1.141 0.000 0.842 42 P HA -0.060 nan 4.420 nan 0.000 0.226 42 P C 0.189 177.200 177.300 -0.482 0.000 1.153 42 P CA 1.292 64.021 63.100 -0.619 0.000 0.777 42 P CB 0.570 31.773 31.700 -0.829 0.000 0.794 43 T N -0.617 113.577 114.554 -0.600 0.000 2.894 43 T HA 0.366 4.714 4.350 -0.004 0.000 0.309 43 T C -2.363 171.981 174.700 -0.592 0.000 1.208 43 T CA -1.786 60.038 62.100 -0.460 0.000 1.016 43 T CB 1.990 70.653 68.868 -0.342 0.000 1.192 43 T HN -0.253 nan 8.240 nan 0.000 0.491 44 P HA 0.150 nan 4.420 nan 0.000 0.225 44 P C -0.240 176.349 177.300 -1.185 0.000 1.156 44 P CA 0.651 63.231 63.100 -0.866 0.000 0.787 44 P CB 0.130 31.282 31.700 -0.914 0.000 0.802 45 F N -1.934 117.814 119.950 -0.337 0.000 2.603 45 F HA 0.435 4.958 4.527 -0.006 0.000 0.317 45 F C 0.575 176.158 175.800 -0.362 0.000 1.066 45 F CA -1.297 56.521 58.000 -0.304 0.000 0.941 45 F CB 0.588 39.507 39.000 -0.136 0.000 1.291 45 F HN -0.334 nan 8.300 nan 0.000 0.472 46 F N 0.677 120.682 119.950 0.092 0.000 2.380 46 F HA 0.250 4.779 4.527 0.003 0.000 0.319 46 F C 1.846 177.674 175.800 0.046 0.000 1.113 46 F CA -0.533 57.470 58.000 0.006 0.000 1.056 46 F CB 0.696 39.687 39.000 -0.015 0.000 1.289 46 F HN 0.684 nan 8.300 nan 0.000 0.515 47 E N 0.441 120.803 120.200 0.270 0.000 2.171 47 E HA -0.260 4.088 4.350 -0.004 0.000 0.197 47 E C 0.957 177.621 176.600 0.106 0.000 0.997 47 E CA 1.740 58.228 56.400 0.146 0.000 0.810 47 E CB -0.156 29.616 29.700 0.121 0.000 0.738 47 E HN 0.676 nan 8.360 nan 0.000 0.467 48 D N -1.287 119.189 120.400 0.128 0.000 2.319 48 D HA 0.058 4.695 4.640 -0.004 0.000 0.230 48 D C 1.211 177.548 176.300 0.062 0.000 1.094 48 D CA 0.694 54.738 54.000 0.074 0.000 0.856 48 D CB 0.134 40.968 40.800 0.056 0.000 0.915 48 D HN 0.328 nan 8.370 nan 0.000 0.517 49 G N 0.276 109.120 108.800 0.074 0.000 2.179 49 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.260 49 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.260 49 G C 0.525 175.479 174.900 0.090 0.000 0.977 49 G CA 0.646 45.733 45.100 -0.020 0.000 0.641 49 G HN 0.798 nan 8.290 nan 0.000 0.533 50 T N 0.347 115.028 114.554 0.212 0.000 2.910 50 T HA 0.604 4.951 4.350 -0.004 0.000 0.293 50 T C -1.887 173.013 174.700 0.332 0.000 1.015 50 T CA -1.119 61.129 62.100 0.247 0.000 1.094 50 T CB 2.322 71.316 68.868 0.210 0.000 0.968 50 T HN 0.235 nan 8.240 nan 0.000 0.521 51 P HA 0.120 nan 4.420 nan 0.000 0.271 51 P C 1.045 178.194 177.300 -0.253 0.000 1.216 51 P CA -0.291 62.766 63.100 -0.072 0.000 0.776 51 P CB 0.784 32.402 31.700 -0.136 0.000 0.881 52 T N -1.062 113.205 114.554 -0.478 0.000 3.085 52 T HA -0.123 4.225 4.350 -0.004 0.000 0.263 52 T C 1.448 176.063 174.700 -0.142 0.000 1.127 52 T CA 1.015 62.814 62.100 -0.501 0.000 1.103 52 T CB -1.261 67.075 68.868 -0.887 0.000 0.921 52 T HN 0.566 nan 8.240 nan 0.000 0.510 53 H N 1.609 120.610 119.070 -0.115 0.000 2.545 53 H HA 0.033 4.588 4.556 -0.002 0.000 0.282 53 H C 1.955 177.310 175.328 0.045 0.000 1.020 53 H CA 1.353 57.372 56.048 -0.048 0.000 1.243 53 H CB -1.183 28.528 29.762 -0.084 0.000 1.377 53 H HN 0.504 nan 8.280 nan 0.000 0.581 54 T N -2.935 111.529 114.554 -0.148 0.000 3.085 54 T HA 0.010 4.358 4.350 -0.004 0.000 0.263 54 T C 0.638 175.410 174.700 0.119 0.000 1.127 54 T CA -0.057 62.057 62.100 0.023 0.000 1.103 54 T CB 0.026 68.870 68.868 -0.039 0.000 0.921 54 T HN 0.301 nan 8.240 nan 0.000 0.510 55 Q N 0.928 120.824 119.800 0.162 0.000 2.351 55 Q HA 0.489 4.826 4.340 -0.004 0.000 0.273 55 Q C -0.883 175.171 176.000 0.090 0.000 1.077 55 Q CA -0.787 55.089 55.803 0.121 0.000 0.843 55 Q CB 2.458 31.254 28.738 0.097 0.000 1.367 55 Q HN 0.351 nan 8.270 nan 0.000 0.449 56 R N 1.080 121.518 120.500 -0.104 0.000 2.265 56 R HA 0.468 4.806 4.340 -0.004 0.000 0.319 56 R C -1.157 175.004 176.300 -0.232 0.000 1.006 56 R CA -0.163 55.839 56.100 -0.163 0.000 0.880 56 R CB 0.448 30.581 30.300 -0.279 0.000 1.077 56 R HN 0.339 nan 8.270 nan 0.000 0.454 57 F N 3.604 123.427 119.950 -0.212 0.000 2.425 57 F HA 0.435 4.961 4.527 -0.002 0.000 0.331 57 F C -0.673 174.996 175.800 -0.218 0.000 1.085 57 F CA -0.269 57.727 58.000 -0.007 0.000 1.028 57 F CB 1.310 40.317 39.000 0.012 0.000 1.177 57 F HN 0.407 nan 8.300 nan 0.000 0.487 58 Y N 0.587 121.185 120.300 0.496 0.000 2.442 58 Y HA 0.338 4.885 4.550 -0.005 0.000 0.344 58 Y C -0.381 175.840 175.900 0.535 0.000 0.976 58 Y CA -1.152 57.216 58.100 0.446 0.000 1.040 58 Y CB 1.685 40.351 38.460 0.343 0.000 1.228 58 Y HN 0.445 nan 8.280 nan 0.000 0.451 59 Q N 3.595 123.752 119.800 0.594 0.000 2.274 59 Q HA 0.519 4.856 4.340 -0.004 0.000 0.256 59 Q C -1.544 174.635 176.000 0.298 0.000 0.927 59 Q CA -0.459 55.594 55.803 0.417 0.000 0.939 59 Q CB 0.771 29.743 28.738 0.390 0.000 1.201 59 Q HN 0.749 nan 8.270 nan 0.000 0.426 60 L N 3.658 124.945 121.223 0.107 0.000 2.289 60 L HA 0.499 4.836 4.340 -0.004 0.000 0.285 60 L C -0.375 176.477 176.870 -0.030 0.000 1.049 60 L CA -0.367 54.510 54.840 0.061 0.000 0.804 60 L CB 1.758 43.794 42.059 -0.038 0.000 1.195 60 L HN 0.671 nan 8.230 nan 0.000 0.428 61 T N 3.923 118.507 114.554 0.050 0.000 2.912 61 T HA 0.546 4.894 4.350 -0.004 0.000 0.299 61 T C -0.526 174.189 174.700 0.025 0.000 1.052 61 T CA -0.528 61.593 62.100 0.035 0.000 0.996 61 T CB 1.936 70.853 68.868 0.081 0.000 1.070 61 T HN 0.290 nan 8.240 nan 0.000 0.465 62 L N 2.942 124.170 121.223 0.009 0.000 2.313 62 L HA 0.542 4.880 4.340 -0.004 0.000 0.283 62 L C -0.821 176.056 176.870 0.012 0.000 1.013 62 L CA -1.088 53.756 54.840 0.007 0.000 0.816 62 L CB 1.558 43.613 42.059 -0.006 0.000 1.236 62 L HN 0.401 nan 8.230 nan 0.000 0.419 63 L N 5.667 126.894 121.223 0.007 0.000 2.268 63 L HA 0.383 4.721 4.340 -0.004 0.000 0.289 63 L C -0.538 176.334 176.870 0.003 0.000 1.064 63 L CA -0.004 54.839 54.840 0.005 0.000 0.824 63 L CB 1.098 43.154 42.059 -0.004 0.000 1.202 63 L HN 0.225 nan 8.230 nan 0.000 0.433 64 V N 6.518 126.436 119.914 0.007 0.000 2.394 64 V HA 0.376 4.494 4.120 -0.004 0.000 0.282 64 V C 0.252 176.349 176.094 0.005 0.000 1.031 64 V CA -0.672 61.632 62.300 0.006 0.000 0.881 64 V CB 1.538 33.365 31.823 0.008 0.000 0.982 64 V HN 0.543 nan 8.190 nan 0.000 0.451 65 L N 4.378 125.603 121.223 0.003 0.000 2.292 65 L HA 0.667 5.004 4.340 -0.004 0.000 0.284 65 L C 0.205 177.077 176.870 0.003 0.000 1.065 65 L CA 0.220 55.061 54.840 0.002 0.000 0.806 65 L CB 1.643 43.702 42.059 -0.000 0.000 1.175 65 L HN 0.750 nan 8.230 nan 0.000 0.431 66 T N 0.830 115.386 114.554 0.004 0.000 2.956 66 T HA 0.139 4.487 4.350 -0.004 0.000 0.312 66 T C 0.168 174.871 174.700 0.004 0.000 1.151 66 T CA -0.509 61.594 62.100 0.005 0.000 1.024 66 T CB 1.880 70.752 68.868 0.006 0.000 1.140 66 T HN 0.789 nan 8.240 nan 0.000 0.473 67 E N 1.518 121.720 120.200 0.004 0.000 2.472 67 E HA 0.133 4.481 4.350 -0.004 0.000 0.196 67 E C 0.177 176.780 176.600 0.004 0.000 1.033 67 E CA 0.053 56.455 56.400 0.003 0.000 0.886 67 E CB 0.363 30.065 29.700 0.003 0.000 0.944 67 E HN 0.507 nan 8.360 nan 0.000 0.492 68 E N 1.339 121.542 120.200 0.005 0.000 2.239 68 E HA 0.286 4.633 4.350 -0.004 0.000 0.261 68 E C -2.393 174.211 176.600 0.007 0.000 1.016 68 E CA -2.451 53.952 56.400 0.006 0.000 0.882 68 E CB 0.673 30.377 29.700 0.006 0.000 1.190 68 E HN 0.080 nan 8.360 nan 0.000 0.415 69 P HA 0.067 nan 4.420 nan 0.000 0.268 69 P C -2.175 175.131 177.300 0.011 0.000 1.204 69 P CA -1.019 62.086 63.100 0.009 0.000 0.768 69 P CB 0.222 31.927 31.700 0.009 0.000 0.842 70 P HA -0.205 nan 4.420 nan 0.000 0.217 70 P C 1.413 178.723 177.300 0.017 0.000 1.151 70 P CA 1.605 64.714 63.100 0.015 0.000 0.849 70 P CB -0.170 31.540 31.700 0.017 0.000 0.787 71 E N -0.325 119.885 120.200 0.016 0.000 2.515 71 E HA -0.064 4.284 4.350 -0.004 0.000 0.201 71 E C 1.158 177.767 176.600 0.016 0.000 1.071 71 E CA 1.047 57.458 56.400 0.017 0.000 0.880 71 E CB -0.688 29.022 29.700 0.016 0.000 0.828 71 E HN 0.192 nan 8.360 nan 0.000 0.540 72 A N 0.871 123.699 122.820 0.014 0.000 2.387 72 A HA 0.295 4.613 4.320 -0.004 0.000 0.234 72 A C 1.759 179.351 177.584 0.013 0.000 1.253 72 A CA -0.401 51.644 52.037 0.013 0.000 0.894 72 A CB -0.213 18.793 19.000 0.011 0.000 0.963 72 A HN 0.191 nan 8.150 nan 0.000 0.508 73 L N -0.922 120.310 121.223 0.015 0.000 2.599 73 L HA 0.000 4.338 4.340 -0.004 0.000 0.230 73 L C 2.167 179.047 176.870 0.016 0.000 1.141 73 L CA 0.257 55.105 54.840 0.015 0.000 0.877 73 L CB -0.158 41.911 42.059 0.016 0.000 1.009 73 L HN 0.226 nan 8.230 nan 0.000 0.447 74 K N 1.391 121.801 120.400 0.017 0.000 2.074 74 K HA -0.160 4.158 4.320 -0.004 0.000 0.209 74 K C -0.620 175.989 176.600 0.015 0.000 1.048 74 K CA 1.761 58.059 56.287 0.019 0.000 0.926 74 K CB -1.088 31.424 32.500 0.020 0.000 0.713 74 K HN 0.128 nan 8.250 nan 0.000 0.444 75 P HA -0.154 nan 4.420 nan 0.000 0.215 75 P C 1.226 178.532 177.300 0.008 0.000 1.157 75 P CA 0.937 64.043 63.100 0.010 0.000 0.868 75 P CB -0.002 31.704 31.700 0.009 0.000 0.788 76 L N -0.428 120.800 121.223 0.008 0.000 2.093 76 L HA -0.022 4.315 4.340 -0.004 0.000 0.208 76 L C 2.174 179.046 176.870 0.005 0.000 1.085 76 L CA 1.897 56.740 54.840 0.005 0.000 0.755 76 L CB -1.607 40.455 42.059 0.005 0.000 0.904 76 L HN -0.132 nan 8.230 nan 0.000 0.435 77 A N -0.730 122.096 122.820 0.009 0.000 1.902 77 A HA -0.277 4.041 4.320 -0.004 0.000 0.217 77 A C 2.335 179.924 177.584 0.008 0.000 1.181 77 A CA 1.861 53.904 52.037 0.010 0.000 0.623 77 A CB -0.704 18.307 19.000 0.018 0.000 0.818 77 A HN 0.614 nan 8.150 nan 0.000 0.443 78 E N -0.185 120.022 120.200 0.012 0.000 2.072 78 E HA -0.193 4.154 4.350 -0.004 0.000 0.191 78 E C 1.903 178.508 176.600 0.008 0.000 0.985 78 E CA 1.277 57.685 56.400 0.013 0.000 0.801 78 E CB -0.107 29.602 29.700 0.016 0.000 0.750 78 E HN 0.756 nan 8.360 nan 0.000 0.452 79 E N 0.177 120.379 120.200 0.004 0.000 2.072 79 E HA -0.174 4.174 4.350 -0.004 0.000 0.191 79 E C 2.068 178.664 176.600 -0.008 0.000 0.985 79 E CA 0.886 57.286 56.400 -0.001 0.000 0.801 79 E CB -0.136 29.563 29.700 -0.001 0.000 0.750 79 E HN 0.328 nan 8.360 nan 0.000 0.452 80 A N 1.580 124.394 122.820 -0.010 0.000 1.930 80 A HA -0.067 4.251 4.320 -0.004 0.000 0.217 80 A C 2.398 179.965 177.584 -0.027 0.000 1.175 80 A CA 1.538 53.563 52.037 -0.019 0.000 0.627 80 A CB -0.562 18.427 19.000 -0.018 0.000 0.815 80 A HN 0.282 nan 8.150 nan 0.000 0.443 81 A N -0.333 122.477 122.820 -0.016 0.000 1.902 81 A HA -0.179 4.139 4.320 -0.004 0.000 0.217 81 A C 2.035 179.615 177.584 -0.006 0.000 1.181 81 A CA 1.786 53.815 52.037 -0.013 0.000 0.623 81 A CB -0.506 18.498 19.000 0.007 0.000 0.818 81 A HN 0.667 nan 8.150 nan 0.000 0.443 82 E N -0.202 119.998 120.200 -0.001 0.000 2.047 82 E HA -0.105 4.243 4.350 -0.004 0.000 0.191 82 E C 2.160 178.749 176.600 -0.018 0.000 0.987 82 E CA 0.987 57.389 56.400 0.004 0.000 0.799 82 E CB -0.248 29.456 29.700 0.006 0.000 0.752 82 E HN 0.526 nan 8.360 nan 0.000 0.449 83 A N 1.036 123.837 122.820 -0.031 0.000 1.902 83 A HA -0.163 4.155 4.320 -0.004 0.000 0.217 83 A C 2.127 179.659 177.584 -0.087 0.000 1.181 83 A CA 1.253 53.261 52.037 -0.049 0.000 0.623 83 A CB -0.635 18.341 19.000 -0.041 0.000 0.818 83 A HN 0.384 nan 8.150 nan 0.000 0.443 84 L N 0.188 121.352 121.223 -0.099 0.000 2.083 84 L HA 0.002 4.340 4.340 -0.004 0.000 0.209 84 L C 2.357 179.071 176.870 -0.260 0.000 1.083 84 L CA 2.210 56.950 54.840 -0.166 0.000 0.752 84 L CB -1.094 40.878 42.059 -0.145 0.000 0.899 84 L HN 0.296 nan 8.230 nan 0.000 0.433 85 G N -1.099 107.601 108.800 -0.167 0.000 2.440 85 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.218 85 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.218 85 G C 1.455 176.248 174.900 -0.178 0.000 1.154 85 G CA 0.628 45.635 45.100 -0.156 0.000 0.767 85 G HN 0.409 nan 8.290 nan 0.000 0.552 86 E N 0.288 120.424 120.200 -0.106 0.000 2.110 86 E HA -0.076 4.271 4.350 -0.004 0.000 0.193 86 E C 2.873 179.383 176.600 -0.151 0.000 0.988 86 E CA 0.655 57.004 56.400 -0.084 0.000 0.804 86 E CB -0.474 29.193 29.700 -0.055 0.000 0.745 86 E HN 0.310 nan 8.360 nan 0.000 0.458 87 V N 1.583 121.373 119.914 -0.206 0.000 2.295 87 V HA -0.244 3.874 4.120 -0.004 0.000 0.246 87 V C 2.525 178.407 176.094 -0.353 0.000 1.049 87 V CA 1.426 63.582 62.300 -0.239 0.000 1.024 87 V CB -0.488 31.194 31.823 -0.234 0.000 0.648 87 V HN 0.220 nan 8.190 nan 0.000 0.447 88 L N -0.341 120.529 121.223 -0.589 0.000 2.191 88 L HA -0.168 4.169 4.340 -0.004 0.000 0.212 88 L C 2.461 179.003 176.870 -0.547 0.000 1.103 88 L CA 1.388 55.667 54.840 -0.936 0.000 0.769 88 L CB -0.669 40.148 42.059 -2.071 0.000 0.908 88 L HN 0.428 nan 8.230 nan 0.000 0.438 89 E N 0.113 120.172 120.200 -0.235 0.000 2.265 89 E HA -0.135 4.212 4.350 -0.004 0.000 0.196 89 E C 2.066 178.659 176.600 -0.012 0.000 0.996 89 E CA 0.846 57.290 56.400 0.074 0.000 0.832 89 E CB -0.165 29.596 29.700 0.101 0.000 0.756 89 E HN 0.551 nan 8.360 nan 0.000 0.491 90 G N 0.665 109.404 108.800 -0.103 0.000 2.920 90 G HA2 0.061 4.019 3.960 -0.004 0.000 0.208 90 G HA3 0.061 4.019 3.960 -0.004 0.000 0.208 90 G C 0.647 175.482 174.900 -0.109 0.000 1.159 90 G CA -0.196 44.848 45.100 -0.093 0.000 0.784 90 G HN -0.010 nan 8.290 nan 0.000 0.535 91 L N 0.548 121.688 121.223 -0.138 0.000 2.456 91 L HA 0.302 4.640 4.340 -0.004 0.000 0.257 91 L C -1.872 174.947 176.870 -0.086 0.000 1.162 91 L CA -1.905 52.847 54.840 -0.146 0.000 0.808 91 L CB 0.648 42.579 42.059 -0.214 0.000 1.136 91 L HN -0.103 nan 8.230 nan 0.000 0.466 92 P HA 0.020 nan 4.420 nan 0.000 0.267 92 P C -1.964 175.306 177.300 -0.049 0.000 1.200 92 P CA -0.880 62.179 63.100 -0.069 0.000 0.772 92 P CB 0.010 31.659 31.700 -0.085 0.000 0.855 93 P HA -0.155 nan 4.420 nan 0.000 0.223 93 P C 0.702 177.976 177.300 -0.043 0.000 1.144 93 P CA 1.290 64.372 63.100 -0.030 0.000 0.783 93 P CB 0.256 31.940 31.700 -0.028 0.000 0.771 94 E N -0.378 119.797 120.200 -0.042 0.000 2.347 94 E HA -0.012 4.335 4.350 -0.004 0.000 0.196 94 E C 0.527 177.104 176.600 -0.039 0.000 1.008 94 E CA 0.336 56.719 56.400 -0.028 0.000 0.852 94 E CB -0.419 29.270 29.700 -0.018 0.000 0.783 94 E HN 0.124 nan 8.360 nan 0.000 0.505 95 V N 1.092 120.962 119.914 -0.074 0.000 2.406 95 V HA 0.444 4.561 4.120 -0.004 0.000 0.272 95 V C 0.712 176.661 176.094 -0.242 0.000 1.043 95 V CA -0.344 61.880 62.300 -0.126 0.000 0.915 95 V CB 1.066 32.818 31.823 -0.120 0.000 0.988 95 V HN 0.148 nan 8.190 nan 0.000 0.466 96 G N 5.138 113.517 108.800 -0.702 0.000 2.437 96 G HA2 0.739 4.697 3.960 -0.004 0.000 0.319 96 G HA3 0.739 4.697 3.960 -0.004 0.000 0.319 96 G C -0.975 173.027 174.900 -1.498 0.000 1.158 96 G CA -0.473 43.886 45.100 -1.233 0.000 0.899 96 G HN 0.886 nan 8.290 nan 0.000 0.502 97 W N -0.224 120.273 121.300 -1.339 0.000 3.298 97 W HA 0.604 5.261 4.660 -0.004 0.000 0.302 97 W C -2.887 173.540 176.519 -0.153 0.000 1.255 97 W CA -1.289 55.613 57.345 -0.738 0.000 1.196 97 W CB 1.081 30.314 29.460 -0.378 0.000 1.364 97 W HN 0.634 nan 8.180 nan 0.000 0.566 98 L N 2.751 124.231 121.223 0.429 0.000 2.562 98 L HA 0.557 4.895 4.340 -0.004 0.000 0.266 98 L C -0.969 176.145 176.870 0.407 0.000 0.949 98 L CA -0.607 54.460 54.840 0.379 0.000 0.879 98 L CB 1.780 44.131 42.059 0.486 0.000 1.278 98 L HN 0.500 nan 8.230 nan 0.000 0.404 99 L N 3.630 125.048 121.223 0.325 0.000 2.431 99 L HA 0.307 4.645 4.340 -0.004 0.000 0.260 99 L C 1.270 178.230 176.870 0.150 0.000 1.098 99 L CA -0.857 54.098 54.840 0.190 0.000 0.800 99 L CB 0.796 42.964 42.059 0.182 0.000 1.210 99 L HN 0.684 nan 8.230 nan 0.000 0.465 100 L N 1.356 122.612 121.223 0.054 0.000 2.021 100 L HA -0.272 4.066 4.340 -0.004 0.000 0.215 100 L C 2.504 179.460 176.870 0.144 0.000 1.074 100 L CA 2.186 57.107 54.840 0.134 0.000 0.760 100 L CB -0.791 41.319 42.059 0.085 0.000 0.889 100 L HN 0.830 nan 8.230 nan 0.000 0.433 101 E N -1.996 118.269 120.200 0.107 0.000 2.267 101 E HA -0.236 4.112 4.350 -0.004 0.000 0.197 101 E C 0.722 177.382 176.600 0.101 0.000 0.998 101 E CA 1.473 57.931 56.400 0.096 0.000 0.830 101 E CB -0.427 29.321 29.700 0.080 0.000 0.751 101 E HN 0.588 nan 8.360 nan 0.000 0.491 102 D N 0.558 121.031 120.400 0.122 0.000 2.398 102 D HA 0.188 4.826 4.640 -0.004 0.000 0.210 102 D C 0.393 176.775 176.300 0.136 0.000 1.094 102 D CA -0.039 54.029 54.000 0.113 0.000 0.839 102 D CB 0.409 41.267 40.800 0.097 0.000 0.963 102 D HN 0.181 nan 8.370 nan 0.000 0.506 103 L N 1.254 122.577 121.223 0.168 0.000 2.439 103 L HA 0.266 4.604 4.340 -0.004 0.000 0.269 103 L C 0.643 177.591 176.870 0.130 0.000 1.179 103 L CA 0.052 55.002 54.840 0.182 0.000 0.828 103 L CB 0.633 42.835 42.059 0.239 0.000 1.106 103 L HN -0.305 nan 8.230 nan 0.000 0.467 104 R N 1.842 122.408 120.500 0.110 0.000 2.673 104 R HA 0.541 4.879 4.340 -0.004 0.000 0.281 104 R C -2.435 173.904 176.300 0.065 0.000 0.991 104 R CA -1.733 54.414 56.100 0.080 0.000 0.896 104 R CB 1.391 31.732 30.300 0.068 0.000 1.201 104 R HN 0.398 nan 8.270 nan 0.000 0.457 105 P HA 0.269 nan 4.420 nan 0.000 0.282 105 P C 0.020 177.338 177.300 0.031 0.000 1.249 105 P CA -0.870 62.252 63.100 0.038 0.000 0.806 105 P CB 0.578 32.298 31.700 0.033 0.000 0.984 106 L N 0.000 121.237 121.223 0.023 0.000 2.949 106 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 106 L CA 0.000 54.851 54.840 0.019 0.000 0.813 106 L CB 0.000 42.067 42.059 0.014 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502