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 1hcn_1_B DATA FIRST_RESID 2 DATA SEQUENCE KEPLRPRcRP INATLAVEKE GcPVcITVNT TIcAGYcPTM TRVLQGVLPA DATA SEQUENCE LPQVVcNYRD VRFESIRLPG cPRGVNPVVS YAVALScQcA LcRRSTTDcG DATA SEQUENCE GPKDHPLTcD 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.596 176.600 -0.007 0.000 0.988 2 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 2 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 3 E N 1.378 121.573 120.200 -0.008 0.000 2.183 3 E HA 0.450 4.800 4.350 -0.002 0.000 0.250 3 E C -1.930 174.661 176.600 -0.016 0.000 0.901 3 E CA -1.798 54.599 56.400 -0.006 0.000 0.741 3 E CB 1.367 31.068 29.700 0.002 0.000 1.182 3 E HN 0.348 nan 8.360 nan 0.000 0.425 4 P HA -0.269 nan 4.420 nan 0.000 0.230 4 P C 0.289 177.540 177.300 -0.082 0.000 1.153 4 P CA 1.236 64.307 63.100 -0.048 0.000 0.882 4 P CB 0.105 31.780 31.700 -0.043 0.000 0.760 5 L N -5.932 115.248 121.223 -0.072 0.000 2.370 5 L HA -0.257 4.082 4.340 -0.002 0.000 0.451 5 L C 0.456 177.201 176.870 -0.208 0.000 0.759 5 L CA 2.037 56.818 54.840 -0.098 0.000 3.328 5 L CB -1.229 40.763 42.059 -0.112 0.000 0.579 5 L HN 0.121 nan 8.230 nan 0.000 0.800 6 R N 0.720 121.003 120.500 -0.361 0.000 2.748 6 R HA 0.373 4.713 4.340 -0.002 0.000 0.283 6 R C -2.398 173.698 176.300 -0.340 0.000 1.507 6 R CA -1.382 54.173 56.100 -0.908 0.000 1.666 6 R CB 0.784 30.359 30.300 -1.209 0.000 1.237 6 R HN 0.225 nan 8.270 nan 0.000 0.633 7 P HA -0.030 nan 4.420 nan 0.000 0.263 7 P C -0.118 177.283 177.300 0.169 0.000 1.195 7 P CA 0.069 63.215 63.100 0.077 0.000 0.762 7 P CB 0.802 32.555 31.700 0.088 0.000 0.799 8 R N 3.136 123.691 120.500 0.092 0.000 2.694 8 R HA 0.075 4.414 4.340 -0.002 0.000 0.268 8 R C 0.041 176.383 176.300 0.070 0.000 1.061 8 R CA -0.382 55.779 56.100 0.102 0.000 1.133 8 R CB 0.123 30.455 30.300 0.052 0.000 1.020 8 R HN 0.588 nan 8.270 nan 0.000 0.475 9 c N 5.583 124.212 118.600 0.049 0.000 1.849 9 c HA -0.065 4.504 4.570 -0.002 0.000 0.424 9 c C 0.065 174.146 174.090 -0.016 0.000 1.528 9 c CA 0.453 56.781 56.329 -0.002 0.000 1.490 9 c CB -1.548 40.954 42.510 -0.014 0.000 2.760 9 c HN 0.780 nan 8.230 nan 0.000 0.603 10 R N 5.085 125.564 120.500 -0.034 0.000 2.734 10 R HA 0.590 4.929 4.340 -0.002 0.000 0.271 10 R C -3.612 172.646 176.300 -0.070 0.000 1.021 10 R CA -2.106 53.970 56.100 -0.041 0.000 0.893 10 R CB 0.178 30.468 30.300 -0.016 0.000 1.244 10 R HN 0.269 nan 8.270 nan 0.000 0.464 11 P HA 0.270 nan 4.420 nan 0.000 0.271 11 P C -0.586 176.680 177.300 -0.056 0.000 1.216 11 P CA -0.131 62.918 63.100 -0.084 0.000 0.771 11 P CB 0.397 32.065 31.700 -0.054 0.000 0.864 12 I N -0.545 119.988 120.570 -0.061 0.000 2.828 12 I HA 0.576 4.745 4.170 -0.002 0.000 0.302 12 I C -0.654 175.447 176.117 -0.027 0.000 1.101 12 I CA -1.136 60.143 61.300 -0.035 0.000 1.031 12 I CB 2.082 40.063 38.000 -0.031 0.000 1.231 12 I HN -0.026 nan 8.210 nan 0.000 0.427 13 N N 3.046 121.738 118.700 -0.012 0.000 2.529 13 N HA 0.759 5.498 4.740 -0.002 0.000 0.278 13 N C -0.558 174.948 175.510 -0.006 0.000 1.146 13 N CA -0.101 52.945 53.050 -0.007 0.000 0.980 13 N CB 1.727 40.213 38.487 -0.001 0.000 1.124 13 N HN 0.948 nan 8.380 nan 0.000 0.458 14 A N 0.189 123.003 122.820 -0.010 0.000 2.599 14 A HA 0.665 4.984 4.320 -0.002 0.000 0.290 14 A C -0.836 176.732 177.584 -0.026 0.000 1.101 14 A CA -0.775 51.257 52.037 -0.009 0.000 0.674 14 A CB 0.846 19.836 19.000 -0.017 0.000 1.277 14 A HN 0.543 nan 8.150 nan 0.000 0.419 15 T N -0.191 114.348 114.554 -0.025 0.000 2.770 15 T HA 0.654 5.003 4.350 -0.002 0.000 0.283 15 T C -0.512 174.150 174.700 -0.062 0.000 0.988 15 T CA -0.393 61.673 62.100 -0.055 0.000 0.957 15 T CB 0.376 69.220 68.868 -0.039 0.000 0.930 15 T HN 0.535 nan 8.240 nan 0.000 0.443 16 L N 3.152 124.308 121.223 -0.110 0.000 2.292 16 L HA 0.612 4.951 4.340 -0.002 0.000 0.284 16 L C 0.828 177.646 176.870 -0.087 0.000 1.065 16 L CA -0.997 53.790 54.840 -0.089 0.000 0.806 16 L CB 1.106 43.101 42.059 -0.107 0.000 1.175 16 L HN 0.937 nan 8.230 nan 0.000 0.431 17 A N 4.475 127.270 122.820 -0.041 0.000 2.366 17 A HA 0.558 4.877 4.320 -0.002 0.000 0.272 17 A C -0.388 177.185 177.584 -0.017 0.000 1.135 17 A CA -0.347 51.673 52.037 -0.028 0.000 0.804 17 A CB 0.547 19.541 19.000 -0.010 0.000 1.064 17 A HN 0.444 nan 8.150 nan 0.000 0.499 18 V N 3.240 123.145 119.914 -0.014 0.000 2.459 18 V HA 0.552 4.671 4.120 -0.002 0.000 0.295 18 V C -0.121 175.985 176.094 0.020 0.000 1.029 18 V CA -0.422 61.888 62.300 0.017 0.000 0.874 18 V CB 1.135 32.978 31.823 0.034 0.000 0.985 18 V HN 1.025 nan 8.190 nan 0.000 0.438 19 E N 3.108 123.324 120.200 0.027 0.000 2.413 19 E HA 0.681 5.031 4.350 -0.002 0.000 0.277 19 E C -1.308 175.306 176.600 0.023 0.000 0.958 19 E CA -1.130 55.283 56.400 0.021 0.000 0.779 19 E CB 3.391 33.100 29.700 0.015 0.000 1.278 19 E HN 0.589 nan 8.360 nan 0.000 0.456 20 K N 1.399 121.810 120.400 0.019 0.000 2.550 20 K HA 0.196 4.516 4.320 -0.002 0.000 0.252 20 K C -1.332 175.274 176.600 0.011 0.000 0.943 20 K CA -0.444 55.853 56.287 0.016 0.000 0.806 20 K CB 1.715 34.225 32.500 0.018 0.000 1.289 20 K HN 0.394 nan 8.250 nan 0.000 0.435 21 E N 1.733 121.938 120.200 0.009 0.000 2.324 21 E HA 0.206 4.555 4.350 -0.002 0.000 0.271 21 E C 0.501 177.104 176.600 0.006 0.000 1.028 21 E CA 1.072 57.476 56.400 0.007 0.000 0.890 21 E CB 1.099 30.802 29.700 0.005 0.000 1.004 21 E HN 0.926 nan 8.360 nan 0.000 0.431 22 G N 2.542 111.345 108.800 0.006 0.000 2.541 22 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.201 22 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.201 22 G C 0.181 175.084 174.900 0.006 0.000 1.026 22 G CA -0.367 44.736 45.100 0.005 0.000 0.687 22 G HN 0.594 nan 8.290 nan 0.000 0.492 23 c N 3.467 122.072 118.600 0.008 0.000 2.388 23 c HA 0.575 5.144 4.570 -0.002 0.000 0.362 23 c C 0.173 174.268 174.090 0.008 0.000 1.266 23 c CA -0.269 56.065 56.329 0.009 0.000 2.028 23 c CB 1.333 43.850 42.510 0.012 0.000 2.440 23 c HN 0.497 nan 8.230 nan 0.000 0.547 24 P HA 0.013 nan 4.420 nan 0.000 0.227 24 P C 0.031 177.335 177.300 0.007 0.000 1.161 24 P CA 1.003 64.107 63.100 0.006 0.000 0.788 24 P CB 0.406 32.109 31.700 0.006 0.000 0.822 25 V N 1.489 121.408 119.914 0.008 0.000 2.409 25 V HA 0.176 4.295 4.120 -0.002 0.000 0.291 25 V C 0.177 176.276 176.094 0.008 0.000 1.020 25 V CA -0.910 61.394 62.300 0.007 0.000 0.848 25 V CB 1.756 33.583 31.823 0.007 0.000 0.990 25 V HN 0.133 nan 8.190 nan 0.000 0.430 26 c N 7.820 126.424 118.600 0.006 0.000 2.442 26 c HA 0.461 5.030 4.570 -0.002 0.000 0.362 26 c C 0.086 174.176 174.090 0.000 0.000 1.242 26 c CA -0.672 55.660 56.329 0.005 0.000 1.741 26 c CB -1.450 41.062 42.510 0.003 0.000 2.378 26 c HN 0.631 nan 8.230 nan 0.000 0.549 27 I N 6.508 127.078 120.570 0.000 0.000 2.342 27 I HA 0.231 4.400 4.170 -0.002 0.000 0.291 27 I C 1.092 177.191 176.117 -0.029 0.000 1.010 27 I CA 0.375 61.670 61.300 -0.008 0.000 1.308 27 I CB 1.342 39.344 38.000 0.002 0.000 1.400 27 I HN 0.789 nan 8.210 nan 0.000 0.488 28 T N 5.815 120.347 114.554 -0.038 0.000 2.762 28 T HA 0.513 4.862 4.350 -0.002 0.000 0.303 28 T C 0.023 174.664 174.700 -0.098 0.000 0.977 28 T CA -0.636 61.428 62.100 -0.060 0.000 0.961 28 T CB 0.319 69.164 68.868 -0.038 0.000 0.944 28 T HN 0.408 nan 8.240 nan 0.000 0.481 29 V N 2.436 122.240 119.914 -0.183 0.000 3.295 29 V HA 0.606 4.725 4.120 -0.002 0.000 0.308 29 V C -0.019 175.918 176.094 -0.262 0.000 1.068 29 V CA -1.101 61.032 62.300 -0.278 0.000 1.062 29 V CB 0.832 32.292 31.823 -0.605 0.000 1.162 29 V HN 0.903 nan 8.190 nan 0.000 0.456 30 N N 0.545 119.107 118.700 -0.229 0.000 2.362 30 N HA 0.610 5.349 4.740 -0.002 0.000 0.298 30 N C -0.634 174.807 175.510 -0.114 0.000 1.048 30 N CA -0.251 52.721 53.050 -0.130 0.000 0.858 30 N CB 2.048 40.503 38.487 -0.053 0.000 1.218 30 N HN 0.980 nan 8.380 nan 0.000 0.488 31 T N -0.603 113.917 114.554 -0.057 0.000 2.648 31 T HA 0.370 4.719 4.350 -0.002 0.000 0.304 31 T C -1.478 173.242 174.700 0.032 0.000 1.312 31 T CA -0.434 61.689 62.100 0.039 0.000 1.023 31 T CB 1.109 70.031 68.868 0.088 0.000 1.612 31 T HN 0.490 nan 8.240 nan 0.000 0.487 32 T N 1.115 115.702 114.554 0.056 0.000 2.807 32 T HA 0.784 5.133 4.350 -0.002 0.000 0.279 32 T C -0.486 174.218 174.700 0.005 0.000 0.993 32 T CA -0.568 61.541 62.100 0.015 0.000 0.970 32 T CB 0.961 69.831 68.868 0.002 0.000 0.950 32 T HN 0.431 nan 8.240 nan 0.000 0.441 33 I N 0.973 121.508 120.570 -0.058 0.000 3.205 33 I HA 0.544 4.713 4.170 -0.002 0.000 0.310 33 I C -0.240 175.714 176.117 -0.273 0.000 1.089 33 I CA -0.702 60.515 61.300 -0.137 0.000 1.023 33 I CB 1.806 39.762 38.000 -0.074 0.000 1.269 33 I HN 0.802 nan 8.210 nan 0.000 0.512 34 c N 2.996 121.359 118.600 -0.394 0.000 2.322 34 c HA 0.905 5.474 4.570 -0.002 0.000 0.324 34 c C -0.160 173.811 174.090 -0.199 0.000 1.284 34 c CA -0.440 55.686 56.329 -0.338 0.000 1.606 34 c CB -0.294 41.926 42.510 -0.483 0.000 2.251 34 c HN 0.735 nan 8.230 nan 0.000 0.502 35 A N 2.948 125.686 122.820 -0.137 0.000 2.574 35 A HA 1.012 5.331 4.320 -0.002 0.000 0.297 35 A C -0.290 177.251 177.584 -0.071 0.000 1.062 35 A CA 0.327 52.300 52.037 -0.106 0.000 0.686 35 A CB 1.363 20.310 19.000 -0.087 0.000 1.285 35 A HN 1.847 nan 8.150 nan 0.000 0.403 36 G N -0.547 108.197 108.800 -0.094 0.000 2.356 36 G HA2 0.455 4.414 3.960 -0.002 0.000 0.266 36 G HA3 0.455 4.414 3.960 -0.002 0.000 0.266 36 G C -1.985 172.835 174.900 -0.134 0.000 1.312 36 G CA -0.542 44.548 45.100 -0.017 0.000 0.922 36 G HN 1.003 nan 8.290 nan 0.000 0.480 37 Y N -0.731 119.558 120.300 -0.018 0.000 2.429 37 Y HA 0.680 5.229 4.550 -0.002 0.000 0.342 37 Y C 0.428 176.321 175.900 -0.012 0.000 1.004 37 Y CA -0.601 57.491 58.100 -0.013 0.000 1.075 37 Y CB 2.329 40.784 38.460 -0.009 0.000 1.214 37 Y HN 0.660 nan 8.280 nan 0.000 0.455 38 c N 4.202 122.880 118.600 0.131 0.000 2.563 38 c HA 0.547 5.116 4.570 -0.002 0.000 0.314 38 c C -2.292 171.846 174.090 0.080 0.000 1.199 38 c CA -1.536 54.839 56.329 0.078 0.000 1.564 38 c CB 1.656 44.185 42.510 0.032 0.000 2.173 38 c HN 0.576 nan 8.230 nan 0.000 0.485 39 P HA 0.405 nan 4.420 nan 0.000 0.281 39 P C -0.633 176.688 177.300 0.034 0.000 1.252 39 P CA 0.407 63.533 63.100 0.045 0.000 0.778 39 P CB 1.062 32.780 31.700 0.030 0.000 0.895 40 T N 0.124 114.698 114.554 0.033 0.000 2.843 40 T HA 0.747 5.096 4.350 -0.002 0.000 0.302 40 T C -0.485 174.228 174.700 0.021 0.000 1.232 40 T CA -0.826 61.288 62.100 0.024 0.000 1.009 40 T CB 1.850 70.732 68.868 0.023 0.000 1.254 40 T HN 0.612 nan 8.240 nan 0.000 0.504 41 M N 1.537 121.146 119.600 0.016 0.000 2.342 41 M HA 0.319 4.798 4.480 -0.002 0.000 0.260 41 M C -1.345 174.962 176.300 0.011 0.000 1.023 41 M CA -0.340 54.968 55.300 0.014 0.000 0.919 41 M CB 1.036 33.644 32.600 0.013 0.000 2.048 41 M HN 0.932 nan 8.290 nan 0.000 0.479 42 T N 2.491 117.051 114.554 0.010 0.000 2.930 42 T HA 0.459 4.808 4.350 -0.002 0.000 0.306 42 T C 0.524 175.229 174.700 0.007 0.000 1.045 42 T CA -0.514 61.591 62.100 0.008 0.000 1.134 42 T CB 0.720 69.593 68.868 0.008 0.000 0.961 42 T HN 0.720 nan 8.240 nan 0.000 0.545 43 R N 1.485 121.989 120.500 0.006 0.000 2.623 43 R HA 0.168 4.507 4.340 -0.002 0.000 0.271 43 R C 0.875 177.178 176.300 0.005 0.000 1.043 43 R CA -0.353 55.750 56.100 0.006 0.000 1.083 43 R CB 0.515 30.818 30.300 0.005 0.000 0.974 43 R HN 0.517 nan 8.270 nan 0.000 0.436 44 V N 3.536 123.453 119.914 0.005 0.000 3.125 44 V HA 0.017 4.136 4.120 -0.002 0.000 0.249 44 V C 0.694 176.791 176.094 0.004 0.000 1.113 44 V CA 0.392 62.694 62.300 0.004 0.000 1.106 44 V CB 0.198 32.024 31.823 0.004 0.000 0.768 44 V HN 0.478 nan 8.190 nan 0.000 0.468 45 L N 2.418 123.643 121.223 0.004 0.000 2.418 45 L HA 0.298 4.637 4.340 -0.002 0.000 0.274 45 L C -0.219 176.653 176.870 0.003 0.000 1.135 45 L CA 0.566 55.408 54.840 0.003 0.000 0.870 45 L CB 0.681 42.742 42.059 0.003 0.000 1.154 45 L HN 0.326 nan 8.230 nan 0.000 0.462 46 Q N 4.184 123.986 119.800 0.003 0.000 2.267 46 Q HA 0.428 4.767 4.340 -0.002 0.000 0.255 46 Q C 0.853 176.854 176.000 0.003 0.000 0.923 46 Q CA 0.400 56.205 55.803 0.003 0.000 0.925 46 Q CB 1.442 30.181 28.738 0.003 0.000 1.195 46 Q HN 0.929 nan 8.270 nan 0.000 0.417 47 G N 1.027 109.828 108.800 0.003 0.000 2.138 47 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.193 47 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.193 47 G C -0.046 174.855 174.900 0.003 0.000 0.998 47 G CA 0.038 45.140 45.100 0.003 0.000 0.668 47 G HN 0.431 nan 8.290 nan 0.000 0.516 48 V N -0.627 119.289 119.914 0.003 0.000 2.716 48 V HA 0.915 5.034 4.120 -0.002 0.000 0.304 48 V C 0.378 176.474 176.094 0.003 0.000 1.053 48 V CA -0.969 61.333 62.300 0.003 0.000 0.984 48 V CB 1.695 33.520 31.823 0.003 0.000 1.021 48 V HN 0.386 nan 8.190 nan 0.000 0.467 49 L N 2.728 123.953 121.223 0.003 0.000 2.466 49 L HA 0.699 5.038 4.340 -0.002 0.000 0.258 49 L C -2.260 174.612 176.870 0.004 0.000 0.973 49 L CA -1.147 53.695 54.840 0.003 0.000 0.826 49 L CB 1.374 43.435 42.059 0.003 0.000 1.372 49 L HN 0.542 nan 8.230 nan 0.000 0.409 50 P HA 0.538 nan 4.420 nan 0.000 0.286 50 P C -1.011 176.291 177.300 0.004 0.000 1.293 50 P CA -0.731 62.371 63.100 0.004 0.000 0.770 50 P CB 0.416 32.118 31.700 0.004 0.000 1.206 51 A N 0.477 123.299 122.820 0.004 0.000 2.454 51 A HA 0.274 4.593 4.320 -0.002 0.000 0.260 51 A C -0.115 177.472 177.584 0.005 0.000 1.106 51 A CA -0.324 51.716 52.037 0.005 0.000 0.780 51 A CB -0.747 18.255 19.000 0.004 0.000 1.044 51 A HN 0.578 nan 8.150 nan 0.000 0.498 52 L N 6.421 127.648 121.223 0.006 0.000 2.597 52 L HA 0.284 4.623 4.340 -0.002 0.000 0.271 52 L C -1.735 175.139 176.870 0.007 0.000 1.157 52 L CA -1.028 53.815 54.840 0.006 0.000 0.928 52 L CB -0.170 41.893 42.059 0.006 0.000 1.216 52 L HN 0.520 nan 8.230 nan 0.000 0.481 53 P HA 0.150 nan 4.420 nan 0.000 0.279 53 P C -1.296 176.009 177.300 0.008 0.000 1.239 53 P CA -0.493 62.611 63.100 0.007 0.000 0.789 53 P CB 0.844 32.548 31.700 0.007 0.000 0.933 54 Q N 1.333 121.138 119.800 0.007 0.000 2.296 54 Q HA 0.215 4.554 4.340 -0.002 0.000 0.262 54 Q C 0.279 176.283 176.000 0.008 0.000 0.981 54 Q CA -0.405 55.403 55.803 0.008 0.000 0.905 54 Q CB 0.903 29.645 28.738 0.006 0.000 1.186 54 Q HN 0.267 nan 8.270 nan 0.000 0.399 55 V N 3.020 122.939 119.914 0.009 0.000 3.096 55 V HA 0.231 4.350 4.120 -0.002 0.000 0.306 55 V C 0.311 176.408 176.094 0.005 0.000 1.088 55 V CA 0.002 62.307 62.300 0.009 0.000 1.129 55 V CB 1.572 33.402 31.823 0.012 0.000 1.014 55 V HN 0.587 nan 8.190 nan 0.000 0.486 56 V N 2.438 122.353 119.914 0.003 0.000 3.147 56 V HA 0.309 4.428 4.120 -0.002 0.000 0.306 56 V C -0.555 175.532 176.094 -0.013 0.000 1.209 56 V CA -0.861 61.434 62.300 -0.008 0.000 1.023 56 V CB 2.228 34.047 31.823 -0.007 0.000 1.059 56 V HN 1.038 nan 8.190 nan 0.000 0.435 57 c N 3.869 122.450 118.600 -0.033 0.000 2.629 57 c HA 0.540 5.109 4.570 -0.002 0.000 0.410 57 c C 0.106 174.169 174.090 -0.046 0.000 1.339 57 c CA 0.296 56.597 56.329 -0.047 0.000 1.810 57 c CB -1.310 41.153 42.510 -0.077 0.000 2.549 57 c HN 0.865 nan 8.230 nan 0.000 0.589 58 N N 2.559 121.235 118.700 -0.040 0.000 2.610 58 N HA 0.401 5.140 4.740 -0.002 0.000 0.264 58 N C -1.495 174.010 175.510 -0.009 0.000 1.348 58 N CA -0.473 52.576 53.050 -0.001 0.000 0.819 58 N CB 1.081 39.598 38.487 0.050 0.000 1.521 58 N HN 0.641 nan 8.380 nan 0.000 0.497 59 Y N 0.723 121.018 120.300 -0.007 0.000 2.457 59 Y HA 0.275 4.824 4.550 -0.002 0.000 0.341 59 Y C 0.905 176.801 175.900 -0.007 0.000 1.240 59 Y CA 0.474 58.568 58.100 -0.011 0.000 1.437 59 Y CB 0.650 39.104 38.460 -0.011 0.000 1.328 59 Y HN 0.385 nan 8.280 nan 0.000 0.588 60 R N 2.401 123.006 120.500 0.175 0.000 2.542 60 R HA 0.247 4.586 4.340 -0.002 0.000 0.284 60 R C -2.356 173.996 176.300 0.086 0.000 1.167 60 R CA -0.468 55.689 56.100 0.095 0.000 1.000 60 R CB 0.524 30.854 30.300 0.051 0.000 1.229 60 R HN 0.716 nan 8.270 nan 0.000 0.416 61 D N 2.575 123.015 120.400 0.066 0.000 4.669 61 D HA -0.109 4.530 4.640 -0.002 0.000 0.240 61 D C -1.075 175.239 176.300 0.024 0.000 1.111 61 D CA 0.947 54.968 54.000 0.035 0.000 1.179 61 D CB -0.422 40.392 40.800 0.024 0.000 0.750 61 D HN 0.235 nan 8.370 nan 0.000 0.360 62 V N 2.888 122.771 119.914 -0.052 0.000 2.495 62 V HA 0.628 4.747 4.120 -0.002 0.000 0.298 62 V C 0.758 176.611 176.094 -0.401 0.000 1.031 62 V CA -0.665 61.489 62.300 -0.244 0.000 0.871 62 V CB 2.204 33.784 31.823 -0.404 0.000 0.988 62 V HN 0.472 nan 8.190 nan 0.000 0.432 63 R N 3.207 123.410 120.500 -0.496 0.000 2.740 63 R HA 0.747 5.086 4.340 -0.002 0.000 0.282 63 R C -1.849 174.031 176.300 -0.699 0.000 0.969 63 R CA -0.575 55.281 56.100 -0.407 0.000 0.918 63 R CB 1.701 31.911 30.300 -0.151 0.000 1.175 63 R HN 0.389 nan 8.270 nan 0.000 0.464 64 F N 0.599 120.494 119.950 -0.091 0.000 2.458 64 F HA 0.503 5.029 4.527 -0.002 0.000 0.330 64 F C 0.393 176.054 175.800 -0.232 0.000 1.082 64 F CA -0.677 57.224 58.000 -0.166 0.000 0.995 64 F CB 1.963 40.873 39.000 -0.149 0.000 1.170 64 F HN 0.496 nan 8.300 nan 0.000 0.478 65 E N 0.175 120.195 120.200 -0.300 0.000 2.410 65 E HA 0.744 5.093 4.350 -0.002 0.000 0.269 65 E C -1.315 174.921 176.600 -0.608 0.000 0.937 65 E CA -0.954 55.181 56.400 -0.442 0.000 0.793 65 E CB 2.604 31.981 29.700 -0.539 0.000 1.314 65 E HN 0.647 nan 8.360 nan 0.000 0.447 66 S N 0.069 115.578 115.700 -0.318 0.000 2.638 66 S HA 0.804 5.273 4.470 -0.002 0.000 0.274 66 S C -0.788 173.861 174.600 0.081 0.000 1.157 66 S CA -0.892 57.242 58.200 -0.111 0.000 0.826 66 S CB 1.132 64.302 63.200 -0.050 0.000 1.139 66 S HN 0.555 nan 8.310 nan 0.000 0.474 67 I N -1.966 118.693 120.570 0.148 0.000 3.191 67 I HA 0.721 4.890 4.170 -0.002 0.000 0.313 67 I C -0.837 175.331 176.117 0.085 0.000 1.193 67 I CA -1.254 60.128 61.300 0.137 0.000 0.968 67 I CB 2.136 40.242 38.000 0.178 0.000 1.262 67 I HN 0.790 nan 8.210 nan 0.000 0.456 68 R N 3.309 123.846 120.500 0.062 0.000 2.295 68 R HA 0.633 4.972 4.340 -0.002 0.000 0.324 68 R C -1.638 174.685 176.300 0.040 0.000 0.968 68 R CA -0.636 55.489 56.100 0.042 0.000 0.837 68 R CB 1.117 31.435 30.300 0.031 0.000 1.133 68 R HN 0.801 nan 8.270 nan 0.000 0.450 69 L N 6.545 127.789 121.223 0.035 0.000 2.397 69 L HA 0.355 4.694 4.340 -0.002 0.000 0.271 69 L C -1.632 175.251 176.870 0.021 0.000 1.148 69 L CA -1.762 53.095 54.840 0.029 0.000 0.825 69 L CB 0.800 42.876 42.059 0.027 0.000 1.117 69 L HN 0.515 nan 8.230 nan 0.000 0.456 70 P HA 0.078 nan 4.420 nan 0.000 0.274 70 P C 0.659 177.966 177.300 0.011 0.000 1.237 70 P CA 0.072 63.181 63.100 0.014 0.000 0.793 70 P CB 0.942 32.649 31.700 0.012 0.000 0.977 71 G N 0.392 109.197 108.800 0.010 0.000 2.180 71 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.263 71 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.263 71 G C 0.378 175.283 174.900 0.008 0.000 0.989 71 G CA 0.150 45.255 45.100 0.008 0.000 0.692 71 G HN 0.692 nan 8.290 nan 0.000 0.526 72 c N 0.751 119.356 118.600 0.009 0.000 2.703 72 c HA 0.430 4.999 4.570 -0.002 0.000 0.411 72 c C 0.091 174.185 174.090 0.006 0.000 1.290 72 c CA -0.556 55.778 56.329 0.008 0.000 2.054 72 c CB 0.489 43.005 42.510 0.009 0.000 2.732 72 c HN 0.510 nan 8.230 nan 0.000 0.650 73 P HA 0.159 nan 4.420 nan 0.000 0.335 73 P C 1.059 178.361 177.300 0.003 0.000 1.379 73 P CA -0.217 62.886 63.100 0.004 0.000 0.794 73 P CB 0.259 31.961 31.700 0.003 0.000 1.849 74 R N -0.387 120.115 120.500 0.003 0.000 1.860 74 R HA 0.015 4.354 4.340 -0.002 0.000 0.139 74 R C 2.024 178.325 176.300 0.002 0.000 0.745 74 R CA 1.747 57.848 56.100 0.002 0.000 1.556 74 R CB -1.935 28.366 30.300 0.001 0.000 0.584 74 R HN 0.560 nan 8.270 nan 0.000 0.653 75 G N 1.263 110.064 108.800 0.001 0.000 3.295 75 G HA2 0.160 4.119 3.960 -0.002 0.000 0.231 75 G HA3 0.160 4.119 3.960 -0.002 0.000 0.231 75 G C 0.133 175.034 174.900 0.000 0.000 1.277 75 G CA -0.219 44.881 45.100 0.000 0.000 1.013 75 G HN 0.016 nan 8.290 nan 0.000 0.509 76 V N 0.874 120.789 119.914 0.001 0.000 2.775 76 V HA 0.144 4.263 4.120 -0.002 0.000 0.299 76 V C 0.201 176.296 176.094 0.002 0.000 1.062 76 V CA -0.872 61.429 62.300 0.002 0.000 1.063 76 V CB 1.514 33.340 31.823 0.004 0.000 0.994 76 V HN 0.355 nan 8.190 nan 0.000 0.483 77 N N 6.276 124.977 118.700 0.002 0.000 2.472 77 N HA 0.341 5.080 4.740 -0.002 0.000 0.277 77 N C -1.773 173.740 175.510 0.006 0.000 1.081 77 N CA -1.913 51.139 53.050 0.002 0.000 0.973 77 N CB 1.830 40.316 38.487 -0.002 0.000 1.105 77 N HN 0.340 nan 8.380 nan 0.000 0.470 78 P HA 0.064 nan 4.420 nan 0.000 0.267 78 P C -0.238 177.075 177.300 0.022 0.000 1.289 78 P CA 0.110 63.219 63.100 0.015 0.000 0.866 78 P CB 0.264 31.972 31.700 0.014 0.000 1.309 79 V N -1.214 118.711 119.914 0.018 0.000 2.320 79 V HA 0.411 4.530 4.120 -0.002 0.000 0.265 79 V C -0.114 175.995 176.094 0.025 0.000 1.048 79 V CA -0.846 61.468 62.300 0.023 0.000 0.865 79 V CB 0.822 32.652 31.823 0.012 0.000 1.043 79 V HN -0.282 nan 8.190 nan 0.000 0.474 80 V N 5.432 125.375 119.914 0.049 0.000 2.439 80 V HA 0.587 4.706 4.120 -0.002 0.000 0.282 80 V C 0.609 176.754 176.094 0.085 0.000 1.039 80 V CA 0.018 62.355 62.300 0.061 0.000 0.913 80 V CB 1.855 33.727 31.823 0.081 0.000 0.983 80 V HN 1.099 nan 8.190 nan 0.000 0.460 81 S N 4.533 120.264 115.700 0.052 0.000 2.475 81 S HA 0.793 5.263 4.470 -0.002 0.000 0.298 81 S C -0.855 173.810 174.600 0.108 0.000 1.119 81 S CA -0.732 57.477 58.200 0.015 0.000 1.085 81 S CB 1.185 64.357 63.200 -0.046 0.000 1.028 81 S HN 0.667 nan 8.310 nan 0.000 0.489 82 Y N 0.160 120.534 120.300 0.123 0.000 2.567 82 Y HA 0.892 5.442 4.550 -0.000 0.000 0.333 82 Y C -0.014 175.990 175.900 0.174 0.000 1.106 82 Y CA -1.685 56.493 58.100 0.129 0.000 1.157 82 Y CB 0.411 38.916 38.460 0.075 0.000 1.277 82 Y HN 0.845 nan 8.280 nan 0.000 0.490 83 A N 1.183 124.164 122.820 0.268 0.000 2.286 83 A HA 0.721 5.040 4.320 -0.002 0.000 0.286 83 A C -1.115 176.496 177.584 0.046 0.000 1.097 83 A CA -0.701 51.307 52.037 -0.049 0.000 0.821 83 A CB 0.678 19.598 19.000 -0.135 0.000 1.076 83 A HN 0.704 nan 8.150 nan 0.000 0.490 84 V N 1.038 120.865 119.914 -0.144 0.000 2.525 84 V HA 0.531 4.650 4.120 -0.002 0.000 0.299 84 V C 0.375 176.487 176.094 0.029 0.000 1.034 84 V CA -0.381 61.928 62.300 0.016 0.000 0.863 84 V CB 1.354 33.166 31.823 -0.019 0.000 0.999 84 V HN 1.194 nan 8.190 nan 0.000 0.423 85 A N 5.425 128.336 122.820 0.151 0.000 2.457 85 A HA 0.474 4.793 4.320 -0.002 0.000 0.298 85 A C 1.038 178.643 177.584 0.034 0.000 1.288 85 A CA -0.130 51.992 52.037 0.143 0.000 0.956 85 A CB -0.062 18.891 19.000 -0.078 0.000 1.135 85 A HN 0.910 nan 8.150 nan 0.000 0.535 86 L N 1.946 123.185 121.223 0.027 0.000 2.109 86 L HA -0.009 4.330 4.340 -0.002 0.000 0.207 86 L C 1.118 177.989 176.870 0.003 0.000 1.086 86 L CA 1.361 56.203 54.840 0.003 0.000 0.760 86 L CB -0.467 41.588 42.059 -0.006 0.000 0.910 86 L HN 0.849 nan 8.230 nan 0.000 0.437 87 S N -2.710 112.998 115.700 0.013 0.000 2.570 87 S HA 0.566 5.035 4.470 -0.002 0.000 0.270 87 S C -0.852 173.738 174.600 -0.017 0.000 1.149 87 S CA -1.142 57.056 58.200 -0.004 0.000 0.837 87 S CB 2.079 65.282 63.200 0.006 0.000 1.124 87 S HN 0.039 nan 8.310 nan 0.000 0.465 88 c N 0.879 119.454 118.600 -0.041 0.000 2.822 88 c HA 1.017 5.586 4.570 -0.002 0.000 0.341 88 c C -0.829 173.246 174.090 -0.025 0.000 1.301 88 c CA -0.499 55.791 56.329 -0.064 0.000 1.706 88 c CB 1.443 43.881 42.510 -0.121 0.000 2.178 88 c HN 1.142 nan 8.230 nan 0.000 0.481 89 Q N -0.524 119.264 119.800 -0.021 0.000 2.594 89 Q HA 0.444 4.783 4.340 -0.002 0.000 0.278 89 Q C -1.921 174.078 176.000 -0.001 0.000 0.961 89 Q CA -0.516 55.286 55.803 -0.003 0.000 0.844 89 Q CB 0.441 29.186 28.738 0.011 0.000 1.475 89 Q HN 0.686 nan 8.270 nan 0.000 0.389 90 c N 1.894 120.497 118.600 0.005 0.000 2.482 90 c HA 0.949 5.519 4.570 -0.002 0.000 0.378 90 c C 0.236 174.333 174.090 0.012 0.000 1.284 90 c CA 0.787 57.120 56.329 0.007 0.000 1.826 90 c CB -0.658 41.860 42.510 0.013 0.000 2.473 90 c HN 0.785 nan 8.230 nan 0.000 0.562 91 A N 3.161 125.989 122.820 0.013 0.000 2.564 91 A HA 0.694 5.013 4.320 -0.002 0.000 0.291 91 A C -1.218 176.376 177.584 0.017 0.000 1.102 91 A CA -0.722 51.325 52.037 0.017 0.000 0.660 91 A CB 0.248 19.262 19.000 0.022 0.000 1.283 91 A HN 0.660 nan 8.150 nan 0.000 0.430 92 L N 0.632 121.865 121.223 0.017 0.000 2.559 92 L HA 0.118 4.457 4.340 -0.002 0.000 0.274 92 L C 0.641 177.522 176.870 0.019 0.000 1.205 92 L CA 0.062 54.911 54.840 0.015 0.000 0.907 92 L CB 0.360 42.428 42.059 0.014 0.000 1.153 92 L HN 0.685 nan 8.230 nan 0.000 0.490 93 c N 5.768 124.378 118.600 0.016 0.000 2.610 93 c HA 0.147 4.716 4.570 -0.002 0.000 0.382 93 c C 1.137 175.238 174.090 0.019 0.000 1.287 93 c CA -0.762 55.579 56.329 0.020 0.000 1.640 93 c CB -0.922 41.596 42.510 0.014 0.000 2.335 93 c HN 0.804 nan 8.230 nan 0.000 0.577 94 R N 5.214 125.728 120.500 0.023 0.000 2.387 94 R HA 0.145 4.484 4.340 -0.002 0.000 0.321 94 R C 1.530 177.841 176.300 0.017 0.000 1.174 94 R CA 0.284 56.395 56.100 0.019 0.000 1.002 94 R CB 0.027 30.341 30.300 0.022 0.000 1.028 94 R HN 0.828 nan 8.270 nan 0.000 0.482 95 R N 1.225 121.733 120.500 0.013 0.000 2.127 95 R HA -0.170 4.169 4.340 -0.002 0.000 0.238 95 R C 1.952 178.257 176.300 0.009 0.000 1.134 95 R CA 1.887 57.993 56.100 0.010 0.000 0.975 95 R CB -0.119 30.185 30.300 0.008 0.000 0.865 95 R HN 0.734 nan 8.270 nan 0.000 0.447 96 S N -0.250 115.455 115.700 0.008 0.000 2.402 96 S HA -0.125 4.344 4.470 -0.002 0.000 0.229 96 S C 1.945 176.548 174.600 0.005 0.000 1.021 96 S CA 1.551 59.754 58.200 0.005 0.000 0.974 96 S CB -0.216 62.987 63.200 0.005 0.000 0.800 96 S HN 0.462 nan 8.310 nan 0.000 0.484 97 T N -2.425 112.134 114.554 0.009 0.000 2.971 97 T HA 0.287 4.636 4.350 -0.002 0.000 0.252 97 T C 0.471 175.179 174.700 0.014 0.000 1.022 97 T CA 0.097 62.202 62.100 0.008 0.000 0.980 97 T CB 0.092 68.965 68.868 0.009 0.000 1.044 97 T HN 0.332 nan 8.240 nan 0.000 0.501 98 T N 2.206 116.772 114.554 0.019 0.000 2.908 98 T HA 0.518 4.867 4.350 -0.002 0.000 0.290 98 T C -1.383 173.329 174.700 0.021 0.000 1.034 98 T CA -0.726 61.391 62.100 0.027 0.000 1.010 98 T CB 2.078 70.969 68.868 0.039 0.000 1.068 98 T HN 0.203 nan 8.240 nan 0.000 0.481 99 D N 1.161 121.574 120.400 0.021 0.000 2.441 99 D HA 0.276 4.915 4.640 -0.002 0.000 0.221 99 D C -0.461 175.847 176.300 0.014 0.000 1.156 99 D CA -0.472 53.537 54.000 0.015 0.000 0.896 99 D CB -0.122 40.686 40.800 0.013 0.000 1.028 99 D HN 0.489 nan 8.370 nan 0.000 0.509 100 c N 4.302 122.909 118.600 0.011 0.000 2.416 100 c HA 0.756 5.326 4.570 -0.002 0.000 0.355 100 c C 1.120 175.212 174.090 0.003 0.000 1.211 100 c CA -0.425 55.909 56.329 0.008 0.000 1.699 100 c CB -0.629 41.886 42.510 0.008 0.000 2.310 100 c HN 0.748 nan 8.230 nan 0.000 0.539 101 G N 2.058 110.858 108.800 -0.000 0.000 2.976 101 G HA2 0.841 4.801 3.960 -0.002 0.000 0.276 101 G HA3 0.841 4.801 3.960 -0.002 0.000 0.276 101 G C -0.488 174.407 174.900 -0.009 0.000 1.207 101 G CA 0.125 45.223 45.100 -0.003 0.000 0.803 101 G HN 0.899 nan 8.290 nan 0.000 0.572 102 G N -1.210 107.583 108.800 -0.010 0.000 3.105 102 G HA2 0.670 4.629 3.960 -0.002 0.000 0.277 102 G HA3 0.670 4.629 3.960 -0.002 0.000 0.277 102 G C -2.803 172.086 174.900 -0.018 0.000 1.375 102 G CA -1.066 44.025 45.100 -0.016 0.000 0.962 102 G HN 0.560 nan 8.290 nan 0.000 0.541 103 P HA 0.106 nan 4.420 nan 0.000 0.264 103 P C -0.690 176.604 177.300 -0.010 0.000 1.156 103 P CA 0.750 63.839 63.100 -0.018 0.000 0.756 103 P CB 0.292 31.986 31.700 -0.011 0.000 0.764 104 K N 1.511 121.905 120.400 -0.011 0.000 2.469 104 K HA 0.279 4.598 4.320 -0.002 0.000 0.254 104 K C -1.100 175.510 176.600 0.017 0.000 0.939 104 K CA -0.937 55.349 56.287 -0.002 0.000 0.812 104 K CB 1.737 34.230 32.500 -0.012 0.000 1.301 104 K HN 0.273 nan 8.250 nan 0.000 0.433 105 D N 1.622 122.043 120.400 0.035 0.000 2.342 105 D HA 0.036 4.675 4.640 -0.002 0.000 0.260 105 D C -0.674 175.689 176.300 0.105 0.000 1.278 105 D CA 0.426 54.470 54.000 0.073 0.000 0.910 105 D CB -0.100 40.730 40.800 0.050 0.000 1.079 105 D HN 0.391 nan 8.370 nan 0.000 0.496 106 H N 3.005 122.069 119.070 -0.009 0.000 1.768 106 H HA -0.154 4.401 4.556 -0.000 0.000 0.305 106 H C -1.345 173.979 175.328 -0.006 0.000 0.768 106 H CA 0.233 56.275 56.048 -0.009 0.000 1.023 106 H CB 0.037 29.794 29.762 -0.010 0.000 1.484 106 H HN 0.492 nan 8.280 nan 0.000 0.250 107 P HA -0.050 nan 4.420 nan 0.000 0.236 107 P C 0.768 178.048 177.300 -0.034 0.000 1.177 107 P CA 0.797 63.873 63.100 -0.041 0.000 0.773 107 P CB 0.546 32.211 31.700 -0.059 0.000 0.878 108 L N 0.497 121.691 121.223 -0.048 0.000 2.728 108 L HA 0.163 4.502 4.340 -0.002 0.000 0.235 108 L C 1.065 177.935 176.870 -0.002 0.000 1.197 108 L CA -0.148 54.676 54.840 -0.025 0.000 0.992 108 L CB -0.498 41.535 42.059 -0.042 0.000 1.263 108 L HN 0.022 nan 8.230 nan 0.000 0.484 109 T N -3.739 110.823 114.554 0.014 0.000 2.902 109 T HA 0.292 4.641 4.350 -0.002 0.000 0.280 109 T C 0.335 175.040 174.700 0.010 0.000 0.992 109 T CA -0.691 61.421 62.100 0.019 0.000 1.015 109 T CB 1.441 70.329 68.868 0.034 0.000 1.044 109 T HN -0.020 nan 8.240 nan 0.000 0.520 110 c N 2.281 120.885 118.600 0.007 0.000 2.642 110 c HA 0.636 5.206 4.570 -0.002 0.000 0.420 110 c C 1.125 175.220 174.090 0.007 0.000 1.349 110 c CA 1.312 57.643 56.329 0.005 0.000 1.821 110 c CB -1.927 40.584 42.510 0.002 0.000 2.637 110 c HN 1.313 nan 8.230 nan 0.000 0.605 111 D N 0.000 120.404 120.400 0.007 0.000 6.856 111 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 111 D CA 0.000 54.004 54.000 0.007 0.000 0.868 111 D CB 0.000 40.805 40.800 0.009 0.000 0.688 111 D HN 0.000 nan 8.370 nan 0.000 0.683