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 1x3g_1_A DATA FIRST_RESID 3 DATA SEQUENCE GDTTITVVGN LTADPELRFT PSGAAVANFT VASTPRMFDR XXXXWKDGEA DATA SEQUENCE LFLRCNIWRE AAENVAESLT RGSRVIVTGR LKQRSFETRE GEKRTVVEVE DATA SEQUENCE VDEIGPSLRY ATAKVNKA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.897 174.900 -0.005 0.000 0.946 3 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 4 D N 1.250 121.647 120.400 -0.006 0.000 2.255 4 D HA 0.376 5.016 4.640 -0.000 0.000 0.249 4 D C 0.216 176.514 176.300 -0.002 0.000 1.078 4 D CA 0.424 54.421 54.000 -0.005 0.000 0.896 4 D CB 1.685 42.481 40.800 -0.007 0.000 1.194 4 D HN 0.011 nan 8.370 nan 0.000 0.429 5 T N 1.623 116.176 114.554 -0.001 0.000 2.737 5 T HA 0.318 4.668 4.350 -0.000 0.000 0.296 5 T C 0.578 175.280 174.700 0.003 0.000 0.922 5 T CA -0.360 61.741 62.100 0.001 0.000 1.079 5 T CB 0.342 69.211 68.868 0.001 0.000 0.892 5 T HN 0.388 nan 8.240 nan 0.000 0.514 6 T N 1.350 115.906 114.554 0.004 0.000 2.940 6 T HA 0.830 5.180 4.350 -0.000 0.000 0.288 6 T C -0.253 174.452 174.700 0.008 0.000 1.033 6 T CA -1.039 61.065 62.100 0.007 0.000 1.033 6 T CB 1.013 69.885 68.868 0.007 0.000 1.079 6 T HN 0.645 nan 8.240 nan 0.000 0.496 7 I N -1.776 118.802 120.570 0.012 0.000 2.894 7 I HA 0.695 4.865 4.170 -0.000 0.000 0.302 7 I C -1.030 175.096 176.117 0.015 0.000 1.188 7 I CA -1.032 60.275 61.300 0.012 0.000 1.014 7 I CB 2.444 40.451 38.000 0.012 0.000 1.242 7 I HN 0.550 nan 8.210 nan 0.000 0.430 8 T N 3.545 118.107 114.554 0.012 0.000 2.859 8 T HA 0.694 5.044 4.350 -0.000 0.000 0.281 8 T C -0.571 174.136 174.700 0.012 0.000 1.005 8 T CA -0.489 61.619 62.100 0.013 0.000 1.025 8 T CB 1.914 70.786 68.868 0.007 0.000 0.977 8 T HN 0.449 nan 8.240 nan 0.000 0.458 9 V N 3.333 123.258 119.914 0.017 0.000 2.733 9 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 9 V C -0.580 175.520 176.094 0.010 0.000 1.084 9 V CA -0.796 61.511 62.300 0.012 0.000 0.905 9 V CB 2.174 34.009 31.823 0.020 0.000 1.010 9 V HN 0.703 nan 8.190 nan 0.000 0.424 10 V N 3.585 123.498 119.914 -0.002 0.000 2.513 10 V HA 1.039 5.159 4.120 -0.000 0.000 0.299 10 V C 0.593 176.679 176.094 -0.014 0.000 1.035 10 V CA 0.480 62.777 62.300 -0.006 0.000 0.889 10 V CB 1.322 33.139 31.823 -0.009 0.000 0.988 10 V HN 1.190 nan 8.190 nan 0.000 0.440 11 G N 3.909 112.703 108.800 -0.011 0.000 2.321 11 G HA2 0.318 4.278 3.960 -0.000 0.000 0.296 11 G HA3 0.318 4.278 3.960 -0.000 0.000 0.296 11 G C -1.830 173.062 174.900 -0.013 0.000 1.287 11 G CA -0.932 44.153 45.100 -0.025 0.000 0.846 11 G HN 0.605 nan 8.290 nan 0.000 0.508 12 N N -0.541 118.145 118.700 -0.023 0.000 2.417 12 N HA 0.639 5.379 4.740 -0.000 0.000 0.300 12 N C -0.060 175.455 175.510 0.009 0.000 1.102 12 N CA -0.714 52.332 53.050 -0.007 0.000 0.886 12 N CB 2.018 40.504 38.487 -0.002 0.000 1.203 12 N HN 0.446 nan 8.380 nan 0.000 0.496 13 L N 0.809 122.041 121.223 0.015 0.000 2.426 13 L HA 0.180 4.520 4.340 -0.000 0.000 0.271 13 L C 1.498 178.411 176.870 0.071 0.000 1.169 13 L CA -0.082 54.789 54.840 0.052 0.000 0.836 13 L CB 0.617 42.681 42.059 0.008 0.000 1.112 13 L HN 0.827 nan 8.230 nan 0.000 0.465 14 T N -1.565 113.059 114.554 0.118 0.000 3.081 14 T HA 0.426 4.776 4.350 -0.000 0.000 0.250 14 T C 0.346 175.106 174.700 0.099 0.000 1.100 14 T CA 0.262 62.441 62.100 0.131 0.000 1.038 14 T CB 0.285 69.282 68.868 0.214 0.000 0.962 14 T HN 0.683 nan 8.240 nan 0.000 0.516 15 A N 0.792 123.665 122.820 0.088 0.000 2.573 15 A HA 0.449 4.769 4.320 -0.000 0.000 0.299 15 A C -1.250 176.372 177.584 0.064 0.000 1.060 15 A CA -1.008 51.070 52.037 0.068 0.000 0.736 15 A CB 0.534 19.575 19.000 0.068 0.000 1.280 15 A HN 0.210 nan 8.150 nan 0.000 0.401 16 D N 2.388 122.812 120.400 0.040 0.000 2.667 16 D HA 0.091 4.731 4.640 -0.000 0.000 0.226 16 D C -2.055 174.275 176.300 0.050 0.000 1.137 16 D CA 0.787 54.804 54.000 0.029 0.000 0.855 16 D CB 0.279 41.090 40.800 0.019 0.000 1.194 16 D HN 0.253 nan 8.370 nan 0.000 0.492 17 P HA 0.073 nan 4.420 nan 0.000 0.270 17 P C -0.399 176.935 177.300 0.057 0.000 1.223 17 P CA 0.110 63.261 63.100 0.085 0.000 0.785 17 P CB 0.561 32.282 31.700 0.036 0.000 0.923 18 E N 1.223 121.456 120.200 0.056 0.000 2.546 18 E HA 0.229 4.579 4.350 -0.000 0.000 0.227 18 E C -0.824 175.763 176.600 -0.022 0.000 1.009 18 E CA -0.760 55.649 56.400 0.014 0.000 0.813 18 E CB 0.009 29.711 29.700 0.003 0.000 1.269 18 E HN 0.233 nan 8.360 nan 0.000 0.432 19 L N 3.444 124.657 121.223 -0.018 0.000 2.456 19 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 19 L C -0.474 176.363 176.870 -0.055 0.000 1.189 19 L CA 0.727 55.528 54.840 -0.065 0.000 0.846 19 L CB 0.205 42.254 42.059 -0.016 0.000 1.111 19 L HN 0.402 nan 8.230 nan 0.000 0.475 20 R N 4.105 124.505 120.500 -0.166 0.000 2.739 20 R HA 0.439 4.779 4.340 -0.000 0.000 0.271 20 R C -1.636 174.511 176.300 -0.255 0.000 1.010 20 R CA -0.663 55.386 56.100 -0.085 0.000 0.897 20 R CB 1.283 31.529 30.300 -0.091 0.000 1.236 20 R HN 0.377 nan 8.270 nan 0.000 0.466 21 F N 0.655 120.573 119.950 -0.053 0.000 2.458 21 F HA 0.255 4.782 4.527 -0.000 0.000 0.336 21 F C 1.059 176.849 175.800 -0.017 0.000 1.114 21 F CA -0.470 57.510 58.000 -0.034 0.000 0.987 21 F CB 2.050 41.042 39.000 -0.015 0.000 1.130 21 F HN 0.468 nan 8.300 nan 0.000 0.458 22 T N 1.186 115.798 114.554 0.097 0.000 2.918 22 T HA 0.194 4.544 4.350 -0.000 0.000 0.302 22 T C -1.536 173.249 174.700 0.142 0.000 1.045 22 T CA -1.592 60.575 62.100 0.111 0.000 1.114 22 T CB 1.324 70.273 68.868 0.136 0.000 0.965 22 T HN 0.439 nan 8.240 nan 0.000 0.540 23 P HA -0.002 nan 4.420 nan 0.000 0.231 23 P C 0.811 178.161 177.300 0.083 0.000 1.158 23 P CA 0.395 63.546 63.100 0.085 0.000 0.763 23 P CB -0.076 31.661 31.700 0.062 0.000 0.805 24 S N -0.909 114.850 115.700 0.097 0.000 2.631 24 S HA 0.340 4.810 4.470 -0.000 0.000 0.217 24 S C 1.680 176.344 174.600 0.107 0.000 0.958 24 S CA 0.370 58.624 58.200 0.089 0.000 0.920 24 S CB -0.516 62.738 63.200 0.090 0.000 0.776 24 S HN 0.360 nan 8.310 nan 0.000 0.517 25 G N 1.208 110.091 108.800 0.139 0.000 2.184 25 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.264 25 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.264 25 G C 0.178 175.217 174.900 0.233 0.000 0.975 25 G CA -0.036 45.172 45.100 0.180 0.000 0.642 25 G HN 0.943 nan 8.290 nan 0.000 0.536 26 A N -0.195 122.734 122.820 0.180 0.000 2.316 26 A HA 0.935 5.255 4.320 -0.000 0.000 0.284 26 A C 0.567 178.124 177.584 -0.045 0.000 1.115 26 A CA 0.786 52.900 52.037 0.127 0.000 0.812 26 A CB 1.104 20.217 19.000 0.189 0.000 1.064 26 A HN 2.020 nan 8.150 nan 0.000 0.489 27 A N 1.173 123.858 122.820 -0.225 0.000 2.325 27 A HA 0.702 5.022 4.320 -0.000 0.000 0.333 27 A C -0.651 176.622 177.584 -0.518 0.000 1.155 27 A CA -0.455 51.166 52.037 -0.694 0.000 0.814 27 A CB 0.987 19.491 19.000 -0.827 0.000 1.206 27 A HN 1.211 nan 8.150 nan 0.000 0.482 28 V N 0.603 120.128 119.914 -0.648 0.000 2.760 28 V HA 0.734 4.854 4.120 -0.000 0.000 0.309 28 V C 0.060 175.871 176.094 -0.473 0.000 1.077 28 V CA -0.336 61.522 62.300 -0.736 0.000 0.910 28 V CB 1.703 32.896 31.823 -1.051 0.000 1.008 28 V HN 1.346 nan 8.190 nan 0.000 0.424 29 A N 3.539 126.144 122.820 -0.358 0.000 2.331 29 A HA 0.881 5.201 4.320 -0.000 0.000 0.320 29 A C -0.660 176.854 177.584 -0.117 0.000 1.138 29 A CA -0.604 51.361 52.037 -0.121 0.000 0.790 29 A CB 0.918 19.959 19.000 0.067 0.000 1.206 29 A HN 0.855 nan 8.150 nan 0.000 0.470 30 N N 0.613 119.277 118.700 -0.060 0.000 2.314 30 N HA 0.800 5.540 4.740 -0.000 0.000 0.294 30 N C -1.237 174.285 175.510 0.020 0.000 1.029 30 N CA -0.180 52.781 53.050 -0.149 0.000 0.845 30 N CB 1.660 40.070 38.487 -0.128 0.000 1.321 30 N HN 0.598 nan 8.380 nan 0.000 0.481 31 F N -1.528 118.410 119.950 -0.021 0.000 2.665 31 F HA 0.588 5.115 4.527 -0.000 0.000 0.308 31 F C -0.534 175.278 175.800 0.021 0.000 1.112 31 F CA -1.161 56.839 58.000 -0.000 0.000 0.972 31 F CB 1.052 40.050 39.000 -0.005 0.000 1.295 31 F HN 0.212 nan 8.300 nan 0.000 0.440 32 T N 0.834 115.510 114.554 0.204 0.000 2.823 32 T HA 0.730 5.080 4.350 -0.000 0.000 0.279 32 T C -1.099 173.740 174.700 0.232 0.000 0.998 32 T CA -0.607 61.592 62.100 0.165 0.000 0.994 32 T CB 1.401 70.358 68.868 0.148 0.000 0.960 32 T HN 0.710 nan 8.240 nan 0.000 0.448 33 V N 3.454 123.483 119.914 0.190 0.000 2.509 33 V HA 0.692 4.812 4.120 -0.000 0.000 0.284 33 V C 0.686 176.759 176.094 -0.035 0.000 1.047 33 V CA -0.729 61.636 62.300 0.109 0.000 0.952 33 V CB 0.987 32.875 31.823 0.108 0.000 0.988 33 V HN 1.198 nan 8.190 nan 0.000 0.469 34 A N 3.739 126.465 122.820 -0.158 0.000 2.271 34 A HA 0.715 5.035 4.320 -0.000 0.000 0.317 34 A C -0.041 177.345 177.584 -0.330 0.000 1.245 34 A CA -0.360 51.359 52.037 -0.529 0.000 0.857 34 A CB 1.212 19.882 19.000 -0.551 0.000 1.175 34 A HN 0.774 nan 8.150 nan 0.000 0.512 35 S N 1.812 117.309 115.700 -0.337 0.000 2.473 35 S HA 0.743 5.213 4.470 -0.000 0.000 0.307 35 S C -0.572 173.924 174.600 -0.174 0.000 1.094 35 S CA -0.245 57.848 58.200 -0.177 0.000 1.070 35 S CB 0.934 64.068 63.200 -0.110 0.000 1.019 35 S HN 0.686 nan 8.310 nan 0.000 0.480 36 T N 6.400 120.890 114.554 -0.106 0.000 2.965 36 T HA 0.475 4.825 4.350 -0.000 0.000 0.306 36 T C -2.658 172.022 174.700 -0.033 0.000 0.991 36 T CA -0.684 61.371 62.100 -0.074 0.000 1.001 36 T CB 1.457 70.283 68.868 -0.071 0.000 0.984 36 T HN 0.485 nan 8.240 nan 0.000 0.446 37 P HA 0.469 nan 4.420 nan 0.000 0.270 37 P C -0.244 177.056 177.300 -0.000 0.000 1.221 37 P CA -0.138 62.958 63.100 -0.006 0.000 0.788 37 P CB 0.400 32.097 31.700 -0.004 0.000 0.904 38 R N 0.388 120.892 120.500 0.007 0.000 3.189 38 R HA 0.385 4.725 4.340 -0.000 0.000 0.222 38 R C -0.826 175.481 176.300 0.012 0.000 1.735 38 R CA -0.589 55.516 56.100 0.008 0.000 1.129 38 R CB -0.869 29.437 30.300 0.009 0.000 1.549 38 R HN 0.322 nan 8.270 nan 0.000 0.525 39 M N 1.164 120.770 119.600 0.009 0.000 2.159 39 M HA 0.884 5.364 4.480 -0.000 0.000 0.293 39 M C 0.731 177.036 176.300 0.008 0.000 1.186 39 M CA -0.946 54.360 55.300 0.010 0.000 1.073 39 M CB 0.953 33.558 32.600 0.008 0.000 1.419 39 M HN 0.756 nan 8.290 nan 0.000 0.490 40 F N -1.427 118.528 119.950 0.008 0.000 2.639 40 F HA 0.729 5.256 4.527 -0.000 0.000 0.339 40 F C -0.273 175.529 175.800 0.005 0.000 1.071 40 F CA -1.506 56.498 58.000 0.006 0.000 0.994 40 F CB 0.023 39.028 39.000 0.007 0.000 1.341 40 F HN 0.742 nan 8.300 nan 0.000 0.498 41 D N 0.217 120.619 120.400 0.003 0.000 10.050 41 D HA 0.487 5.127 4.640 -0.000 0.000 0.307 41 D C -0.130 176.172 176.300 0.003 0.000 2.837 41 D CA 2.169 56.171 54.000 0.003 0.000 2.563 41 D CB -0.443 40.359 40.800 0.003 0.000 1.087 41 D HN 2.496 nan 8.370 nan 0.000 0.825 48 K N 2.430 122.831 120.400 0.002 0.000 2.675 48 K HA 0.860 5.180 4.320 -0.000 0.000 0.280 48 K C -0.309 176.292 176.600 0.002 0.000 0.993 48 K CA 0.543 56.831 56.287 0.001 0.000 0.863 48 K CB 0.856 33.354 32.500 -0.003 0.000 1.438 48 K HN 2.507 nan 8.250 nan 0.000 0.389 49 D N -1.657 118.744 120.400 0.001 0.000 4.658 49 D HA 0.366 5.006 4.640 -0.000 0.000 0.304 49 D C 0.244 176.547 176.300 0.005 0.000 2.363 49 D CA 3.048 57.050 54.000 0.003 0.000 1.179 49 D CB -0.301 40.502 40.800 0.004 0.000 1.091 49 D HN 2.229 nan 8.370 nan 0.000 1.274 50 G N -0.282 108.523 108.800 0.008 0.000 2.621 50 G HA2 0.702 4.662 3.960 -0.000 0.000 0.355 50 G HA3 0.702 4.662 3.960 -0.000 0.000 0.355 50 G C -0.007 174.899 174.900 0.011 0.000 1.509 50 G CA 0.866 45.972 45.100 0.010 0.000 1.000 50 G HN 1.738 nan 8.290 nan 0.000 0.646 51 E N -1.267 118.945 120.200 0.020 0.000 9.227 51 E HA 0.469 4.819 4.350 -0.000 0.000 0.395 51 E C 0.951 177.562 176.600 0.017 0.000 1.429 51 E CA 1.738 58.153 56.400 0.025 0.000 2.482 51 E CB -1.444 28.266 29.700 0.017 0.000 1.056 51 E HN 2.935 nan 8.360 nan 0.000 0.417 52 A N -0.887 121.946 122.820 0.021 0.000 2.567 52 A HA 0.848 5.168 4.320 -0.000 0.000 0.291 52 A C -1.601 175.963 177.584 -0.034 0.000 1.048 52 A CA 0.133 52.146 52.037 -0.040 0.000 0.661 52 A CB 1.250 20.258 19.000 0.013 0.000 1.288 52 A HN 2.154 nan 8.150 nan 0.000 0.424 53 L N 0.491 121.578 121.223 -0.226 0.000 2.516 53 L HA 0.802 5.142 4.340 -0.000 0.000 0.267 53 L C -2.055 174.638 176.870 -0.294 0.000 0.957 53 L CA -0.121 54.656 54.840 -0.106 0.000 0.860 53 L CB 1.496 43.513 42.059 -0.071 0.000 1.265 53 L HN 0.571 nan 8.230 nan 0.000 0.403 54 F N 5.531 125.492 119.950 0.017 0.000 2.449 54 F HA 0.629 5.156 4.527 0.000 0.000 0.342 54 F C -0.455 175.353 175.800 0.013 0.000 1.127 54 F CA -0.548 57.464 58.000 0.019 0.000 0.975 54 F CB 1.491 40.500 39.000 0.016 0.000 1.146 54 F HN 0.127 nan 8.300 nan 0.000 0.444 55 L N 4.404 125.714 121.223 0.145 0.000 2.349 55 L HA 0.536 4.876 4.340 -0.000 0.000 0.278 55 L C -0.115 176.787 176.870 0.052 0.000 0.996 55 L CA -0.883 54.006 54.840 0.082 0.000 0.825 55 L CB 1.794 43.879 42.059 0.043 0.000 1.243 55 L HN 0.540 nan 8.230 nan 0.000 0.412 56 R N 1.852 122.366 120.500 0.023 0.000 2.401 56 R HA 0.324 4.664 4.340 -0.000 0.000 0.299 56 R C -0.850 175.376 176.300 -0.124 0.000 1.064 56 R CA -0.144 55.932 56.100 -0.041 0.000 1.000 56 R CB 0.578 30.861 30.300 -0.029 0.000 0.973 56 R HN 0.544 nan 8.270 nan 0.000 0.438 57 C N 3.228 122.348 119.300 -0.301 0.000 2.614 57 C HA 0.538 4.998 4.460 -0.000 0.000 0.320 57 C C -0.441 174.165 174.990 -0.641 0.000 1.200 57 C CA -0.886 57.841 59.018 -0.485 0.000 1.700 57 C CB 1.434 28.726 27.740 -0.747 0.000 2.275 57 C HN 0.968 nan 8.230 nan 0.000 0.492 58 N N 1.708 120.172 118.700 -0.393 0.000 2.324 58 N HA 0.652 5.392 4.740 -0.000 0.000 0.285 58 N C -1.838 173.648 175.510 -0.039 0.000 1.076 58 N CA -0.396 52.494 53.050 -0.267 0.000 0.864 58 N CB 2.080 40.511 38.487 -0.093 0.000 1.632 58 N HN 0.745 nan 8.380 nan 0.000 0.478 59 I N 0.868 121.423 120.570 -0.025 0.000 2.689 59 I HA 0.611 4.781 4.170 -0.000 0.000 0.299 59 I C -1.490 174.640 176.117 0.023 0.000 1.059 59 I CA -0.684 60.698 61.300 0.137 0.000 1.055 59 I CB 1.733 39.850 38.000 0.196 0.000 1.243 59 I HN 0.603 nan 8.210 nan 0.000 0.425 60 W N 6.046 127.343 121.300 -0.006 0.000 2.762 60 W HA 0.788 5.448 4.660 0.000 0.000 0.355 60 W C 0.430 176.933 176.519 -0.026 0.000 1.124 60 W CA -0.098 57.229 57.345 -0.030 0.000 1.141 60 W CB 0.846 30.287 29.460 -0.032 0.000 1.432 60 W HN 0.590 nan 8.180 nan 0.000 0.586 61 R N -0.149 120.445 120.500 0.157 0.000 4.014 61 R HA -0.309 4.031 4.340 -0.000 0.000 0.367 61 R C 1.381 177.700 176.300 0.033 0.000 0.241 61 R CA 1.475 57.630 56.100 0.091 0.000 1.193 61 R CB -1.068 29.301 30.300 0.116 0.000 1.065 61 R HN 0.527 nan 8.270 nan 0.000 0.531 62 E N 0.202 120.430 120.200 0.048 0.000 2.023 62 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 62 E C 1.968 178.584 176.600 0.026 0.000 1.003 62 E CA 2.138 58.561 56.400 0.038 0.000 0.809 62 E CB -0.312 29.413 29.700 0.041 0.000 0.755 62 E HN 0.518 nan 8.360 nan 0.000 0.449 63 A N 0.835 123.676 122.820 0.035 0.000 1.971 63 A HA -0.285 4.035 4.320 -0.000 0.000 0.222 63 A C 2.364 179.959 177.584 0.019 0.000 1.182 63 A CA 2.469 54.525 52.037 0.032 0.000 0.649 63 A CB -1.059 17.973 19.000 0.054 0.000 0.818 63 A HN 0.324 nan 8.150 nan 0.000 0.458 64 A N -0.547 122.275 122.820 0.004 0.000 1.902 64 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 64 A C 1.932 179.488 177.584 -0.046 0.000 1.181 64 A CA 1.674 53.690 52.037 -0.035 0.000 0.623 64 A CB -0.534 18.391 19.000 -0.124 0.000 0.818 64 A HN 0.666 nan 8.150 nan 0.000 0.443 65 E N 0.015 120.192 120.200 -0.039 0.000 2.051 65 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 65 E C 1.869 178.473 176.600 0.006 0.000 0.991 65 E CA 1.425 57.824 56.400 -0.002 0.000 0.799 65 E CB -0.289 29.437 29.700 0.044 0.000 0.748 65 E HN 0.693 nan 8.360 nan 0.000 0.449 66 N N 0.466 119.168 118.700 0.004 0.000 2.104 66 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 66 N C 1.824 177.319 175.510 -0.025 0.000 1.024 66 N CA 0.899 53.947 53.050 -0.004 0.000 0.853 66 N CB -0.495 37.991 38.487 -0.002 0.000 1.008 66 N HN -0.041 nan 8.380 nan 0.000 0.424 67 V N 1.153 121.046 119.914 -0.035 0.000 2.233 67 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 67 V C 2.297 178.347 176.094 -0.074 0.000 1.050 67 V CA 1.998 64.250 62.300 -0.080 0.000 1.010 67 V CB -1.099 30.671 31.823 -0.087 0.000 0.637 67 V HN 0.416 nan 8.190 nan 0.000 0.444 68 A N -0.872 121.924 122.820 -0.040 0.000 2.070 68 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 68 A C 2.214 179.789 177.584 -0.014 0.000 1.159 68 A CA 1.981 54.004 52.037 -0.022 0.000 0.656 68 A CB -0.456 18.542 19.000 -0.003 0.000 0.800 68 A HN 0.691 nan 8.150 nan 0.000 0.453 69 E N -0.852 119.341 120.200 -0.013 0.000 2.318 69 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 69 E C 1.604 178.193 176.600 -0.019 0.000 0.998 69 E CA 0.891 57.287 56.400 -0.007 0.000 0.859 69 E CB 0.180 29.882 29.700 0.004 0.000 0.812 69 E HN 0.538 nan 8.360 nan 0.000 0.492 70 S N -0.146 115.533 115.700 -0.035 0.000 2.499 70 S HA 0.241 4.711 4.470 -0.000 0.000 0.225 70 S C 0.487 175.055 174.600 -0.053 0.000 1.050 70 S CA -0.100 58.076 58.200 -0.040 0.000 0.928 70 S CB 0.495 63.667 63.200 -0.046 0.000 0.803 70 S HN 0.104 nan 8.310 nan 0.000 0.506 71 L N 1.633 122.811 121.223 -0.075 0.000 2.330 71 L HA 0.633 4.973 4.340 -0.000 0.000 0.271 71 L C 0.309 177.137 176.870 -0.070 0.000 1.013 71 L CA -0.563 54.222 54.840 -0.093 0.000 0.816 71 L CB 2.035 43.992 42.059 -0.169 0.000 1.287 71 L HN 0.148 nan 8.230 nan 0.000 0.435 72 T N -1.825 112.695 114.554 -0.055 0.000 2.669 72 T HA 0.400 4.750 4.350 -0.000 0.000 0.283 72 T C -0.333 174.354 174.700 -0.022 0.000 1.019 72 T CA -0.970 61.112 62.100 -0.030 0.000 1.039 72 T CB 1.477 70.335 68.868 -0.016 0.000 1.374 72 T HN 0.567 nan 8.240 nan 0.000 0.523 73 R N -0.266 120.233 120.500 -0.001 0.000 2.522 73 R HA 0.394 4.734 4.340 -0.000 0.000 0.284 73 R C 1.459 177.764 176.300 0.008 0.000 1.032 73 R CA 1.634 57.742 56.100 0.013 0.000 1.049 73 R CB -0.538 29.775 30.300 0.022 0.000 0.956 73 R HN 1.317 nan 8.270 nan 0.000 0.422 74 G N 2.267 111.075 108.800 0.013 0.000 2.225 74 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 74 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 74 G C -0.098 174.802 174.900 0.002 0.000 0.988 74 G CA 0.259 45.365 45.100 0.010 0.000 0.625 74 G HN 0.642 nan 8.290 nan 0.000 0.527 75 S N 0.871 116.565 115.700 -0.012 0.000 2.546 75 S HA 0.308 4.778 4.470 -0.000 0.000 0.290 75 S C 0.721 175.312 174.600 -0.016 0.000 1.290 75 S CA -0.088 58.100 58.200 -0.020 0.000 1.069 75 S CB 1.139 64.310 63.200 -0.048 0.000 0.846 75 S HN 0.585 nan 8.310 nan 0.000 0.495 76 R N 2.962 123.464 120.500 0.003 0.000 2.242 76 R HA 0.323 4.663 4.340 -0.000 0.000 0.334 76 R C -0.377 175.913 176.300 -0.017 0.000 1.071 76 R CA -0.320 55.786 56.100 0.009 0.000 0.922 76 R CB -0.081 30.250 30.300 0.052 0.000 1.023 76 R HN 0.543 nan 8.270 nan 0.000 0.458 77 V N 2.643 122.540 119.914 -0.029 0.000 2.815 77 V HA 0.600 4.720 4.120 -0.000 0.000 0.314 77 V C -0.032 176.049 176.094 -0.021 0.000 1.064 77 V CA -1.087 61.186 62.300 -0.044 0.000 0.952 77 V CB 2.025 33.795 31.823 -0.088 0.000 1.020 77 V HN 0.584 nan 8.190 nan 0.000 0.439 78 I N 2.618 123.176 120.570 -0.019 0.000 2.339 78 I HA 0.572 4.742 4.170 -0.000 0.000 0.290 78 I C -0.731 175.394 176.117 0.013 0.000 0.994 78 I CA -0.757 60.540 61.300 -0.005 0.000 1.191 78 I CB 1.841 39.834 38.000 -0.012 0.000 1.343 78 I HN 0.408 nan 8.210 nan 0.000 0.458 79 V N 4.719 124.655 119.914 0.037 0.000 2.540 79 V HA 0.473 4.593 4.120 -0.000 0.000 0.302 79 V C -0.069 176.057 176.094 0.053 0.000 1.035 79 V CA -0.431 61.911 62.300 0.070 0.000 0.873 79 V CB 2.054 33.953 31.823 0.127 0.000 0.992 79 V HN 0.761 nan 8.190 nan 0.000 0.428 80 T N 2.971 117.557 114.554 0.053 0.000 2.841 80 T HA 0.867 5.217 4.350 -0.000 0.000 0.283 80 T C 0.005 174.732 174.700 0.046 0.000 1.000 80 T CA 0.471 62.595 62.100 0.040 0.000 0.977 80 T CB 1.440 70.325 68.868 0.027 0.000 0.979 80 T HN 1.193 nan 8.240 nan 0.000 0.446 81 G N 3.328 112.149 108.800 0.036 0.000 2.450 81 G HA2 0.503 4.463 3.960 -0.000 0.000 0.273 81 G HA3 0.503 4.463 3.960 -0.000 0.000 0.273 81 G C -1.793 173.119 174.900 0.022 0.000 1.221 81 G CA -0.833 44.287 45.100 0.034 0.000 0.900 81 G HN 0.752 nan 8.290 nan 0.000 0.483 82 R N -0.194 120.317 120.500 0.018 0.000 2.599 82 R HA 0.552 4.892 4.340 -0.000 0.000 0.295 82 R C -0.782 175.523 176.300 0.007 0.000 0.963 82 R CA -0.807 55.299 56.100 0.009 0.000 0.883 82 R CB 2.292 32.594 30.300 0.003 0.000 1.171 82 R HN 0.269 nan 8.270 nan 0.000 0.450 83 L N 3.534 124.760 121.223 0.005 0.000 2.295 83 L HA 0.281 4.621 4.340 -0.000 0.000 0.288 83 L C -0.416 176.455 176.870 0.002 0.000 1.079 83 L CA -0.181 54.662 54.840 0.005 0.000 0.830 83 L CB 0.608 42.671 42.059 0.006 0.000 1.200 83 L HN 0.432 nan 8.230 nan 0.000 0.438 84 K N 3.482 123.883 120.400 0.002 0.000 2.138 84 K HA 0.421 4.741 4.320 -0.000 0.000 0.263 84 K C -0.648 175.953 176.600 0.002 0.000 0.965 84 K CA -0.378 55.909 56.287 -0.001 0.000 0.868 84 K CB 1.430 33.930 32.500 -0.001 0.000 1.083 84 K HN 0.566 nan 8.250 nan 0.000 0.443 85 Q N 2.884 122.684 119.800 0.000 0.000 2.315 85 Q HA 0.452 4.792 4.340 -0.000 0.000 0.273 85 Q C -1.270 174.730 176.000 0.001 0.000 1.053 85 Q CA -0.785 55.019 55.803 0.002 0.000 0.817 85 Q CB 1.480 30.220 28.738 0.003 0.000 1.326 85 Q HN 0.507 nan 8.270 nan 0.000 0.423 86 R N 1.533 122.034 120.500 0.002 0.000 2.599 86 R HA 0.472 4.812 4.340 -0.000 0.000 0.295 86 R C -1.066 175.235 176.300 0.001 0.000 0.963 86 R CA -0.670 55.431 56.100 0.001 0.000 0.883 86 R CB 2.330 32.631 30.300 0.002 0.000 1.171 86 R HN 0.576 nan 8.270 nan 0.000 0.450 87 S N 2.853 118.553 115.700 0.001 0.000 2.835 87 S HA 0.300 4.770 4.470 -0.000 0.000 0.286 87 S C 0.113 174.713 174.600 0.000 0.000 1.194 87 S CA -0.487 57.713 58.200 0.001 0.000 1.031 87 S CB -0.140 63.060 63.200 0.000 0.000 1.216 87 S HN 0.460 nan 8.310 nan 0.000 0.502 88 F N 0.968 120.918 119.950 0.001 0.000 2.378 88 F HA 0.730 5.257 4.527 -0.000 0.000 0.319 88 F C 0.732 176.532 175.800 -0.000 0.000 1.155 88 F CA -0.777 57.223 58.000 0.000 0.000 1.157 88 F CB -1.038 37.962 39.000 0.000 0.000 1.252 88 F HN 0.930 nan 8.300 nan 0.000 0.550 89 E N -0.903 119.297 120.200 -0.000 0.000 8.653 89 E HA 0.138 4.488 4.350 -0.000 0.000 0.467 89 E C 0.282 176.881 176.600 -0.001 0.000 1.129 89 E CA 1.382 57.781 56.400 -0.001 0.000 1.961 89 E CB -1.949 27.751 29.700 -0.001 0.000 1.007 89 E HN 2.268 nan 8.360 nan 0.000 0.363 90 T N -1.618 112.935 114.554 -0.001 0.000 3.470 90 T HA 0.313 4.663 4.350 -0.000 0.000 0.279 90 T C 1.978 176.677 174.700 -0.001 0.000 0.871 90 T CA 1.308 63.407 62.100 -0.001 0.000 0.841 90 T CB -0.389 68.478 68.868 -0.001 0.000 1.175 90 T HN 1.681 nan 8.240 nan 0.000 0.765 91 R N 1.412 121.912 120.500 -0.001 0.000 2.357 91 R HA 0.481 4.821 4.340 -0.000 0.000 0.202 91 R C 1.660 177.960 176.300 -0.001 0.000 1.047 91 R CA 1.952 58.051 56.100 -0.001 0.000 1.034 91 R CB -1.516 28.784 30.300 -0.000 0.000 0.875 91 R HN 0.712 nan 8.270 nan 0.000 0.473 92 E N -1.302 118.897 120.200 -0.001 0.000 2.481 92 E HA 0.423 4.773 4.350 -0.000 0.000 0.198 92 E C 1.734 178.333 176.600 -0.001 0.000 1.027 92 E CA 0.951 57.350 56.400 -0.001 0.000 0.900 92 E CB -0.313 29.386 29.700 -0.002 0.000 0.993 92 E HN 1.238 nan 8.360 nan 0.000 0.482 93 G N -0.848 107.951 108.800 -0.001 0.000 2.729 93 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 93 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 93 G C 1.525 176.424 174.900 -0.001 0.000 1.252 93 G CA 1.143 46.242 45.100 -0.001 0.000 0.751 93 G HN 1.477 nan 8.290 nan 0.000 0.527 94 E N -0.200 119.999 120.200 -0.001 0.000 4.484 94 E HA 0.403 4.753 4.350 -0.000 0.000 0.580 94 E C 1.391 177.991 176.600 -0.001 0.000 0.861 94 E CA 3.369 59.768 56.400 -0.002 0.000 3.967 94 E CB -0.888 28.811 29.700 -0.002 0.000 1.247 94 E HN 2.600 nan 8.360 nan 0.000 0.294 95 K N -0.356 120.043 120.400 -0.001 0.000 2.126 95 K HA 0.384 4.704 4.320 -0.000 0.000 0.256 95 K C -0.296 176.304 176.600 -0.000 0.000 1.822 95 K CA 0.541 56.828 56.287 -0.000 0.000 0.766 95 K CB -1.075 31.425 32.500 -0.000 0.000 1.394 95 K HN 0.752 nan 8.250 nan 0.000 0.363 96 R N 0.673 121.172 120.500 -0.001 0.000 2.560 96 R HA 0.787 5.127 4.340 -0.000 0.000 0.270 96 R C -0.029 176.271 176.300 0.000 0.000 1.074 96 R CA 0.610 56.709 56.100 -0.001 0.000 1.140 96 R CB 1.262 31.561 30.300 -0.002 0.000 1.073 96 R HN 0.666 nan 8.270 nan 0.000 0.527 97 T N 1.459 116.014 114.554 0.001 0.000 2.982 97 T HA 0.506 4.856 4.350 -0.000 0.000 0.321 97 T C -1.574 173.128 174.700 0.004 0.000 1.229 97 T CA -0.619 61.483 62.100 0.003 0.000 1.044 97 T CB 1.354 70.224 68.868 0.004 0.000 1.184 97 T HN 0.257 nan 8.240 nan 0.000 0.477 98 V N 3.656 123.573 119.914 0.005 0.000 3.078 98 V HA 0.827 4.947 4.120 -0.000 0.000 0.311 98 V C -0.658 175.441 176.094 0.008 0.000 1.138 98 V CA -0.746 61.557 62.300 0.006 0.000 1.007 98 V CB 2.358 34.183 31.823 0.004 0.000 1.045 98 V HN 0.852 nan 8.190 nan 0.000 0.432 99 V N 2.362 122.283 119.914 0.011 0.000 2.735 99 V HA 0.660 4.780 4.120 -0.000 0.000 0.310 99 V C -0.516 175.583 176.094 0.008 0.000 1.061 99 V CA -0.360 61.947 62.300 0.011 0.000 0.913 99 V CB 2.090 33.922 31.823 0.016 0.000 1.005 99 V HN 1.104 nan 8.190 nan 0.000 0.428 100 E N 3.140 123.342 120.200 0.003 0.000 2.450 100 E HA 0.814 5.164 4.350 -0.000 0.000 0.272 100 E C -1.910 174.686 176.600 -0.008 0.000 0.967 100 E CA -0.951 55.445 56.400 -0.008 0.000 0.818 100 E CB 2.603 32.296 29.700 -0.012 0.000 1.401 100 E HN 0.225 nan 8.360 nan 0.000 0.450 101 V N 1.265 121.165 119.914 -0.023 0.000 2.447 101 V HA 0.176 4.296 4.120 -0.000 0.000 0.292 101 V C -0.835 175.255 176.094 -0.007 0.000 1.021 101 V CA -0.741 61.553 62.300 -0.011 0.000 0.850 101 V CB 1.356 33.174 31.823 -0.008 0.000 1.005 101 V HN 0.594 nan 8.190 nan 0.000 0.426 102 E N 3.808 124.018 120.200 0.016 0.000 2.003 102 E HA 0.233 4.583 4.350 -0.000 0.000 0.279 102 E C -0.354 176.277 176.600 0.052 0.000 1.132 102 E CA -0.330 56.096 56.400 0.043 0.000 0.888 102 E CB 1.370 31.086 29.700 0.026 0.000 1.056 102 E HN 0.488 nan 8.360 nan 0.000 0.399 103 V N 4.106 124.065 119.914 0.074 0.000 2.673 103 V HA -0.104 4.016 4.120 -0.000 0.000 0.303 103 V C 0.889 177.038 176.094 0.091 0.000 1.046 103 V CA 0.481 62.840 62.300 0.097 0.000 1.126 103 V CB 0.603 32.522 31.823 0.160 0.000 0.934 103 V HN 0.685 nan 8.190 nan 0.000 0.487 104 D N 1.528 121.971 120.400 0.071 0.000 2.566 104 D HA 0.139 4.779 4.640 -0.000 0.000 0.253 104 D C 0.553 176.888 176.300 0.058 0.000 0.992 104 D CA 0.563 54.596 54.000 0.056 0.000 0.940 104 D CB 0.565 41.387 40.800 0.037 0.000 1.095 104 D HN 0.576 nan 8.370 nan 0.000 0.480 105 E N 0.103 120.336 120.200 0.055 0.000 2.343 105 E HA 0.612 4.962 4.350 -0.000 0.000 0.270 105 E C -0.744 175.887 176.600 0.052 0.000 0.895 105 E CA -0.629 55.798 56.400 0.045 0.000 0.767 105 E CB 3.398 33.115 29.700 0.028 0.000 1.248 105 E HN 0.046 nan 8.360 nan 0.000 0.440 106 I N -0.090 120.502 120.570 0.036 0.000 2.787 106 I HA 0.644 4.814 4.170 -0.000 0.000 0.294 106 I C -1.312 174.796 176.117 -0.014 0.000 1.365 106 I CA -0.302 61.011 61.300 0.020 0.000 1.029 106 I CB 2.050 40.069 38.000 0.031 0.000 1.313 106 I HN 0.597 nan 8.210 nan 0.000 0.431 107 G N 5.821 114.604 108.800 -0.029 0.000 2.677 107 G HA2 0.643 4.603 3.960 -0.000 0.000 0.291 107 G HA3 0.643 4.603 3.960 -0.000 0.000 0.291 107 G C -3.348 171.522 174.900 -0.049 0.000 1.435 107 G CA -1.000 44.076 45.100 -0.039 0.000 0.826 107 G HN 0.330 nan 8.290 nan 0.000 0.491 108 P HA 0.298 nan 4.420 nan 0.000 0.275 108 P C -0.101 177.176 177.300 -0.038 0.000 1.228 108 P CA -0.100 62.972 63.100 -0.047 0.000 0.786 108 P CB 1.777 33.452 31.700 -0.042 0.000 0.927 109 S N 1.374 117.053 115.700 -0.035 0.000 2.537 109 S HA 0.291 4.761 4.470 -0.000 0.000 0.275 109 S C 0.882 175.451 174.600 -0.051 0.000 1.272 109 S CA -0.696 57.476 58.200 -0.047 0.000 1.050 109 S CB -0.345 62.823 63.200 -0.055 0.000 0.961 109 S HN 0.317 nan 8.310 nan 0.000 0.496 110 L N 5.172 126.355 121.223 -0.067 0.000 2.783 110 L HA 0.332 4.672 4.340 -0.000 0.000 0.236 110 L C 2.128 178.929 176.870 -0.115 0.000 1.225 110 L CA -0.108 54.693 54.840 -0.065 0.000 1.026 110 L CB -0.252 41.777 42.059 -0.050 0.000 1.314 110 L HN 0.689 nan 8.230 nan 0.000 0.489 111 R N 0.262 120.642 120.500 -0.200 0.000 2.073 111 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 111 R C 0.792 176.783 176.300 -0.514 0.000 1.120 111 R CA 1.586 57.435 56.100 -0.419 0.000 0.967 111 R CB 0.154 30.073 30.300 -0.635 0.000 0.862 111 R HN 0.370 nan 8.270 nan 0.000 0.436 112 Y N -1.296 118.996 120.300 -0.012 0.000 2.707 112 Y HA 0.508 5.058 4.550 -0.000 0.000 0.249 112 Y C -0.169 175.724 175.900 -0.012 0.000 1.166 112 Y CA -0.570 57.523 58.100 -0.011 0.000 1.184 112 Y CB 1.518 39.971 38.460 -0.012 0.000 1.240 112 Y HN 0.101 nan 8.280 nan 0.000 0.547 113 A N 0.301 123.162 122.820 0.069 0.000 2.606 113 A HA 0.746 5.066 4.320 -0.000 0.000 0.293 113 A C -0.543 177.048 177.584 0.011 0.000 1.082 113 A CA -0.582 51.481 52.037 0.043 0.000 0.685 113 A CB 0.999 20.021 19.000 0.037 0.000 1.284 113 A HN 0.054 nan 8.150 nan 0.000 0.408 114 T N -1.267 113.292 114.554 0.010 0.000 2.908 114 T HA 0.891 5.241 4.350 -0.000 0.000 0.290 114 T C -0.341 174.358 174.700 -0.002 0.000 1.034 114 T CA -0.082 62.018 62.100 -0.000 0.000 1.010 114 T CB 1.754 70.623 68.868 0.001 0.000 1.068 114 T HN 2.215 nan 8.240 nan 0.000 0.481 115 A N 1.993 124.809 122.820 -0.007 0.000 2.486 115 A HA 0.711 5.031 4.320 -0.000 0.000 0.300 115 A C -0.706 176.874 177.584 -0.008 0.000 1.048 115 A CA -1.121 50.912 52.037 -0.008 0.000 0.696 115 A CB 1.356 20.349 19.000 -0.012 0.000 1.278 115 A HN 0.816 nan 8.150 nan 0.000 0.405 116 K N 1.773 122.169 120.400 -0.007 0.000 2.263 116 K HA 0.384 4.704 4.320 -0.000 0.000 0.282 116 K C -0.812 175.784 176.600 -0.007 0.000 1.089 116 K CA -0.394 55.890 56.287 -0.006 0.000 0.907 116 K CB 1.443 33.941 32.500 -0.004 0.000 1.148 116 K HN 0.378 nan 8.250 nan 0.000 0.470 117 V N 2.685 122.595 119.914 -0.007 0.000 2.287 117 V HA -0.028 4.092 4.120 -0.000 0.000 0.246 117 V C 0.854 176.945 176.094 -0.004 0.000 1.165 117 V CA -0.313 61.983 62.300 -0.007 0.000 1.088 117 V CB -0.713 31.106 31.823 -0.008 0.000 1.242 117 V HN 0.807 nan 8.190 nan 0.000 0.497 118 N N 4.218 122.915 118.700 -0.004 0.000 2.394 118 N HA 0.003 4.743 4.740 -0.000 0.000 0.288 118 N C 1.439 176.949 175.510 -0.000 0.000 1.272 118 N CA 0.323 53.373 53.050 -0.002 0.000 1.004 118 N CB -0.238 38.248 38.487 -0.001 0.000 1.393 118 N HN 0.856 nan 8.380 nan 0.000 0.488 119 K N 1.725 122.125 120.400 -0.000 0.000 2.206 119 K HA -0.169 4.151 4.320 -0.000 0.000 0.211 119 K C 1.344 177.946 176.600 0.003 0.000 1.047 119 K CA 1.449 57.736 56.287 0.001 0.000 0.933 119 K CB -1.343 31.157 32.500 0.001 0.000 0.721 119 K HN 1.797 nan 8.250 nan 0.000 0.471 120 A N 0.000 122.823 122.820 0.004 0.000 2.254 120 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 120 A CA 0.000 52.041 52.037 0.007 0.000 0.836 120 A CB 0.000 19.005 19.000 0.008 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486