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 3d1z_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFMKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.725 31.700 0.041 0.000 0.726 2 Q N 0.880 120.693 119.800 0.020 0.000 2.322 2 Q HA 0.671 5.010 4.340 -0.001 0.000 0.265 2 Q C -1.143 174.869 176.000 0.019 0.000 0.985 2 Q CA -0.659 55.153 55.803 0.015 0.000 0.849 2 Q CB 1.070 29.819 28.738 0.018 0.000 1.274 2 Q HN 0.403 nan 8.270 nan 0.000 0.449 3 I N 4.028 124.604 120.570 0.009 0.000 2.382 3 I HA 0.268 4.437 4.170 -0.001 0.000 0.286 3 I C 0.472 176.584 176.117 -0.008 0.000 1.002 3 I CA -0.714 60.593 61.300 0.011 0.000 1.135 3 I CB 1.788 39.791 38.000 0.005 0.000 1.288 3 I HN 0.697 nan 8.210 nan 0.000 0.448 4 T N 3.544 118.099 114.554 0.002 0.000 2.788 4 T HA 0.472 4.821 4.350 -0.001 0.000 0.280 4 T C 0.452 175.095 174.700 -0.095 0.000 0.984 4 T CA -0.538 61.520 62.100 -0.070 0.000 0.972 4 T CB 1.332 70.190 68.868 -0.015 0.000 1.039 4 T HN 0.492 nan 8.240 nan 0.000 0.530 5 L N -0.511 120.557 121.223 -0.258 0.000 3.122 5 L HA 0.329 4.668 4.340 -0.001 0.000 0.274 5 L C 1.138 177.915 176.870 -0.155 0.000 1.222 5 L CA -0.553 54.174 54.840 -0.188 0.000 1.028 5 L CB -0.124 41.810 42.059 -0.209 0.000 1.386 5 L HN 0.772 nan 8.230 nan 0.000 0.578 6 W N 0.862 122.157 121.300 -0.008 0.000 2.374 6 W HA -0.072 4.587 4.660 -0.001 0.000 0.288 6 W C 1.238 177.751 176.519 -0.009 0.000 1.218 6 W CA 0.434 57.774 57.345 -0.009 0.000 1.245 6 W CB 0.263 29.719 29.460 -0.006 0.000 1.126 6 W HN -0.060 nan 8.180 nan 0.000 0.545 7 K N 0.102 120.629 120.400 0.211 0.000 2.352 7 K HA 0.361 4.681 4.320 -0.001 0.000 0.240 7 K C -0.237 176.400 176.600 0.061 0.000 1.017 7 K CA -1.179 55.179 56.287 0.118 0.000 0.851 7 K CB 1.190 33.753 32.500 0.105 0.000 1.261 7 K HN -0.242 nan 8.250 nan 0.000 0.451 8 R N 2.226 122.750 120.500 0.040 0.000 2.538 8 R HA 0.023 4.362 4.340 -0.001 0.000 0.282 8 R C -1.891 174.420 176.300 0.019 0.000 1.009 8 R CA -0.929 55.183 56.100 0.020 0.000 1.063 8 R CB -0.020 30.289 30.300 0.015 0.000 0.945 8 R HN 0.243 nan 8.270 nan 0.000 0.414 9 P HA 0.089 nan 4.420 nan 0.000 0.247 9 P C -0.755 176.549 177.300 0.007 0.000 1.756 9 P CA 0.165 63.269 63.100 0.007 0.000 1.117 9 P CB 0.148 31.845 31.700 -0.005 0.000 1.869 10 L N 3.463 124.693 121.223 0.012 0.000 2.307 10 L HA 0.563 4.903 4.340 -0.001 0.000 0.282 10 L C 0.843 177.722 176.870 0.014 0.000 1.051 10 L CA -0.884 53.962 54.840 0.011 0.000 0.804 10 L CB 1.705 43.771 42.059 0.012 0.000 1.197 10 L HN 0.134 nan 8.230 nan 0.000 0.431 11 V N -1.050 118.871 119.914 0.012 0.000 3.130 11 V HA 0.597 4.717 4.120 -0.001 0.000 0.310 11 V C -0.135 175.968 176.094 0.014 0.000 1.158 11 V CA -0.693 61.617 62.300 0.017 0.000 1.029 11 V CB 1.857 33.692 31.823 0.020 0.000 1.057 11 V HN 0.640 nan 8.190 nan 0.000 0.436 12 T N 3.911 118.475 114.554 0.017 0.000 2.869 12 T HA 0.672 5.021 4.350 -0.001 0.000 0.295 12 T C -0.005 174.704 174.700 0.016 0.000 0.987 12 T CA 0.205 62.313 62.100 0.013 0.000 1.109 12 T CB 0.435 69.310 68.868 0.012 0.000 0.932 12 T HN 0.962 nan 8.240 nan 0.000 0.518 13 I N -0.405 120.170 120.570 0.010 0.000 2.892 13 I HA 0.772 4.942 4.170 -0.001 0.000 0.306 13 I C -0.757 175.362 176.117 0.003 0.000 1.078 13 I CA -1.269 60.037 61.300 0.010 0.000 1.032 13 I CB 2.312 40.316 38.000 0.006 0.000 1.229 13 I HN 0.345 nan 8.210 nan 0.000 0.435 14 K N 4.910 125.312 120.400 0.002 0.000 2.463 14 K HA 0.677 4.996 4.320 -0.001 0.000 0.255 14 K C -1.857 174.738 176.600 -0.009 0.000 0.942 14 K CA -0.695 55.590 56.287 -0.005 0.000 0.814 14 K CB 2.177 34.675 32.500 -0.003 0.000 1.122 14 K HN 0.816 nan 8.250 nan 0.000 0.425 15 I N 2.548 123.107 120.570 -0.019 0.000 2.607 15 I HA 0.335 4.505 4.170 -0.001 0.000 0.290 15 I C 0.319 176.411 176.117 -0.041 0.000 1.129 15 I CA 0.042 61.325 61.300 -0.030 0.000 1.042 15 I CB 1.753 39.732 38.000 -0.036 0.000 1.242 15 I HN 0.878 nan 8.210 nan 0.000 0.421 16 G N 4.683 113.455 108.800 -0.046 0.000 2.283 16 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.280 16 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.280 16 G C 1.044 175.922 174.900 -0.036 0.000 1.029 16 G CA 0.571 45.640 45.100 -0.052 0.000 0.840 16 G HN 2.086 nan 8.290 nan 0.000 0.505 17 G N -2.142 106.642 108.800 -0.026 0.000 2.179 17 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 17 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 17 G C 0.218 175.107 174.900 -0.018 0.000 0.977 17 G CA 1.119 46.207 45.100 -0.019 0.000 0.641 17 G HN 1.216 nan 8.290 nan 0.000 0.533 18 Q N -0.405 119.382 119.800 -0.022 0.000 2.309 18 Q HA 0.711 5.051 4.340 -0.001 0.000 0.264 18 Q C -0.032 175.958 176.000 -0.017 0.000 1.008 18 Q CA -0.763 55.028 55.803 -0.020 0.000 0.853 18 Q CB 2.031 30.753 28.738 -0.027 0.000 1.314 18 Q HN 0.324 nan 8.270 nan 0.000 0.448 19 L N 2.376 123.591 121.223 -0.012 0.000 2.312 19 L HA 0.506 4.845 4.340 -0.001 0.000 0.281 19 L C -0.130 176.735 176.870 -0.009 0.000 1.070 19 L CA -0.183 54.652 54.840 -0.009 0.000 0.805 19 L CB 0.714 42.770 42.059 -0.006 0.000 1.174 19 L HN 0.446 nan 8.230 nan 0.000 0.434 20 K N 2.143 122.539 120.400 -0.008 0.000 2.512 20 K HA 0.454 4.773 4.320 -0.001 0.000 0.263 20 K C -1.337 175.261 176.600 -0.003 0.000 0.966 20 K CA -1.046 55.237 56.287 -0.008 0.000 0.851 20 K CB 2.513 35.006 32.500 -0.013 0.000 1.395 20 K HN 0.343 nan 8.250 nan 0.000 0.440 21 E N 0.770 120.968 120.200 -0.003 0.000 2.231 21 E HA 0.599 4.948 4.350 -0.001 0.000 0.277 21 E C -1.015 175.584 176.600 -0.001 0.000 0.999 21 E CA -0.545 55.856 56.400 0.000 0.000 0.827 21 E CB 1.956 31.657 29.700 0.002 0.000 1.101 21 E HN 0.666 nan 8.360 nan 0.000 0.393 22 A N 2.195 125.016 122.820 0.001 0.000 2.539 22 A HA 0.538 4.858 4.320 -0.001 0.000 0.296 22 A C -1.428 176.156 177.584 0.000 0.000 1.073 22 A CA -0.732 51.304 52.037 -0.001 0.000 0.700 22 A CB 1.210 20.209 19.000 -0.001 0.000 1.296 22 A HN 0.428 nan 8.150 nan 0.000 0.405 23 L N 1.545 122.767 121.223 -0.002 0.000 2.276 23 L HA 0.505 4.845 4.340 -0.001 0.000 0.286 23 L C -0.646 176.221 176.870 -0.006 0.000 1.061 23 L CA -0.162 54.675 54.840 -0.003 0.000 0.807 23 L CB 0.508 42.564 42.059 -0.006 0.000 1.177 23 L HN 0.571 nan 8.230 nan 0.000 0.429 24 L N 5.168 126.387 121.223 -0.007 0.000 2.385 24 L HA 0.254 4.594 4.340 -0.001 0.000 0.281 24 L C -0.429 176.433 176.870 -0.013 0.000 1.106 24 L CA 0.002 54.836 54.840 -0.010 0.000 0.856 24 L CB 0.204 42.256 42.059 -0.012 0.000 1.186 24 L HN 0.592 nan 8.230 nan 0.000 0.453 25 D N 1.867 122.259 120.400 -0.013 0.000 2.420 25 D HA 0.102 4.742 4.640 -0.001 0.000 0.255 25 D C 1.182 177.473 176.300 -0.015 0.000 1.185 25 D CA -0.412 53.579 54.000 -0.016 0.000 0.904 25 D CB 1.412 42.203 40.800 -0.015 0.000 1.102 25 D HN 0.558 nan 8.370 nan 0.000 0.534 26 T N -0.247 114.298 114.554 -0.016 0.000 3.007 26 T HA 0.004 4.353 4.350 -0.001 0.000 0.270 26 T C 1.698 176.390 174.700 -0.013 0.000 1.107 26 T CA 0.768 62.861 62.100 -0.012 0.000 1.118 26 T CB 0.033 68.896 68.868 -0.008 0.000 0.889 26 T HN 0.300 nan 8.240 nan 0.000 0.506 27 G N 0.610 109.399 108.800 -0.018 0.000 2.985 27 G HA2 0.491 4.450 3.960 -0.001 0.000 0.209 27 G HA3 0.491 4.450 3.960 -0.001 0.000 0.209 27 G C 0.458 175.346 174.900 -0.021 0.000 1.165 27 G CA 0.021 45.109 45.100 -0.021 0.000 0.776 27 G HN 0.813 nan 8.290 nan 0.000 0.541 28 A N 0.517 123.327 122.820 -0.017 0.000 2.260 28 A HA 0.514 4.833 4.320 -0.001 0.000 0.314 28 A C 0.762 178.342 177.584 -0.007 0.000 1.257 28 A CA -0.472 51.556 52.037 -0.015 0.000 0.871 28 A CB 0.771 19.764 19.000 -0.013 0.000 1.166 28 A HN 0.057 nan 8.150 nan 0.000 0.522 29 D N 1.033 121.430 120.400 -0.005 0.000 2.117 29 D HA -0.056 4.584 4.640 -0.001 0.000 0.197 29 D C 0.016 176.321 176.300 0.008 0.000 0.987 29 D CA 1.613 55.614 54.000 0.003 0.000 0.829 29 D CB 0.272 41.077 40.800 0.007 0.000 0.961 29 D HN 0.637 nan 8.370 nan 0.000 0.460 30 D N -0.663 119.743 120.400 0.010 0.000 2.547 30 D HA 0.202 4.841 4.640 -0.001 0.000 0.231 30 D C -0.497 175.811 176.300 0.015 0.000 1.099 30 D CA -0.352 53.659 54.000 0.018 0.000 0.901 30 D CB 2.056 42.873 40.800 0.028 0.000 1.478 30 D HN -0.239 nan 8.370 nan 0.000 0.471 31 T N 0.720 115.285 114.554 0.019 0.000 2.851 31 T HA 0.343 4.693 4.350 -0.001 0.000 0.298 31 T C 0.025 174.737 174.700 0.021 0.000 0.977 31 T CA -0.230 61.880 62.100 0.016 0.000 1.126 31 T CB 0.615 69.493 68.868 0.018 0.000 0.916 31 T HN 0.048 nan 8.240 nan 0.000 0.529 32 V N 5.406 125.327 119.914 0.012 0.000 2.525 32 V HA 0.472 4.592 4.120 -0.001 0.000 0.299 32 V C -0.613 175.482 176.094 0.002 0.000 1.034 32 V CA -0.960 61.347 62.300 0.012 0.000 0.863 32 V CB 1.627 33.454 31.823 0.007 0.000 0.999 32 V HN 0.689 nan 8.190 nan 0.000 0.423 33 I N 3.427 123.997 120.570 -0.000 0.000 2.603 33 I HA 0.429 4.599 4.170 -0.001 0.000 0.300 33 I C 0.654 176.760 176.117 -0.018 0.000 1.017 33 I CA -0.771 60.521 61.300 -0.013 0.000 1.098 33 I CB 2.084 40.069 38.000 -0.024 0.000 1.279 33 I HN 0.892 nan 8.210 nan 0.000 0.437 34 E N 4.834 125.021 120.200 -0.022 0.000 2.438 34 E HA 0.003 4.353 4.350 -0.001 0.000 0.261 34 E C -0.614 175.965 176.600 -0.035 0.000 1.103 34 E CA -0.444 55.941 56.400 -0.024 0.000 0.959 34 E CB 0.559 30.246 29.700 -0.022 0.000 0.958 34 E HN 0.345 nan 8.360 nan 0.000 0.447 35 E N 1.863 122.041 120.200 -0.036 0.000 2.558 35 E HA -0.014 4.335 4.350 -0.001 0.000 0.255 35 E C 0.186 176.754 176.600 -0.053 0.000 0.968 35 E CA 0.851 57.223 56.400 -0.047 0.000 0.939 35 E CB 0.021 29.696 29.700 -0.042 0.000 0.921 35 E HN 0.489 nan 8.360 nan 0.000 0.477 36 M N -0.840 118.716 119.600 -0.074 0.000 2.732 36 M HA 0.388 4.868 4.480 -0.001 0.000 0.272 36 M C -0.920 175.311 176.300 -0.115 0.000 1.203 36 M CA -0.893 54.358 55.300 -0.082 0.000 0.841 36 M CB 1.728 34.276 32.600 -0.086 0.000 1.685 36 M HN -0.039 nan 8.290 nan 0.000 0.492 37 S N 1.574 117.214 115.700 -0.102 0.000 2.565 37 S HA 0.765 5.235 4.470 -0.001 0.000 0.274 37 S C -0.650 173.828 174.600 -0.203 0.000 1.309 37 S CA -0.607 57.526 58.200 -0.113 0.000 1.043 37 S CB 0.462 63.634 63.200 -0.047 0.000 0.939 37 S HN 0.488 nan 8.310 nan 0.000 0.504 38 L N 3.480 124.508 121.223 -0.325 0.000 2.388 38 L HA 0.532 4.871 4.340 -0.001 0.000 0.264 38 L C -2.344 174.432 176.870 -0.157 0.000 0.998 38 L CA -2.286 52.311 54.840 -0.404 0.000 0.817 38 L CB 2.002 43.526 42.059 -0.892 0.000 1.338 38 L HN 0.407 nan 8.230 nan 0.000 0.414 39 P HA 0.442 nan 4.420 nan 0.000 0.274 39 P C 0.084 177.498 177.300 0.189 0.000 1.231 39 P CA 0.205 63.349 63.100 0.074 0.000 0.790 39 P CB 1.033 32.757 31.700 0.041 0.000 0.951 40 G N 0.820 109.745 108.800 0.208 0.000 2.627 40 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.214 40 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.214 40 G C -0.744 174.320 174.900 0.273 0.000 1.331 40 G CA -0.863 44.360 45.100 0.205 0.000 0.891 40 G HN 0.657 nan 8.290 nan 0.000 0.539 41 R N -0.116 120.479 120.500 0.158 0.000 2.615 41 R HA 0.535 4.875 4.340 -0.001 0.000 0.270 41 R C 0.247 176.565 176.300 0.031 0.000 1.081 41 R CA 0.478 56.595 56.100 0.027 0.000 1.154 41 R CB 0.816 31.088 30.300 -0.047 0.000 1.063 41 R HN 0.791 nan 8.270 nan 0.000 0.519 42 W N 0.623 121.776 121.300 -0.245 0.000 3.075 42 W HA 0.508 5.169 4.660 0.001 0.000 0.334 42 W C -1.564 174.803 176.519 -0.254 0.000 1.243 42 W CA -1.055 56.018 57.345 -0.453 0.000 1.170 42 W CB 0.912 29.739 29.460 -1.055 0.000 1.452 42 W HN 0.517 nan 8.180 nan 0.000 0.572 43 K N 1.211 121.677 120.400 0.109 0.000 2.477 43 K HA 0.619 4.939 4.320 -0.001 0.000 0.255 43 K C -2.954 173.819 176.600 0.288 0.000 0.952 43 K CA -1.836 54.490 56.287 0.066 0.000 0.826 43 K CB 2.658 35.134 32.500 -0.039 0.000 1.331 43 K HN -0.000 nan 8.250 nan 0.000 0.437 44 P HA 0.147 nan 4.420 nan 0.000 0.274 44 P C -1.309 176.061 177.300 0.116 0.000 1.231 44 P CA -0.249 62.988 63.100 0.229 0.000 0.790 44 P CB 0.928 32.756 31.700 0.213 0.000 0.951 45 K N 1.452 121.909 120.400 0.095 0.000 2.551 45 K HA 0.531 4.851 4.320 -0.001 0.000 0.269 45 K C -1.170 175.481 176.600 0.085 0.000 0.949 45 K CA -0.740 55.594 56.287 0.078 0.000 0.849 45 K CB 1.581 34.126 32.500 0.076 0.000 1.411 45 K HN 0.327 nan 8.250 nan 0.000 0.432 46 M N 4.901 124.562 119.600 0.102 0.000 2.311 46 M HA 0.423 4.903 4.480 -0.001 0.000 0.325 46 M C -0.360 176.101 176.300 0.268 0.000 1.061 46 M CA -0.767 54.636 55.300 0.172 0.000 0.957 46 M CB 1.065 33.731 32.600 0.110 0.000 1.646 46 M HN 0.579 nan 8.290 nan 0.000 0.434 47 I N -0.293 120.430 120.570 0.255 0.000 2.569 47 I HA 0.977 5.146 4.170 -0.001 0.000 0.296 47 I C -0.069 176.007 176.117 -0.068 0.000 1.028 47 I CA -0.736 60.642 61.300 0.130 0.000 1.082 47 I CB 2.169 40.195 38.000 0.043 0.000 1.264 47 I HN 0.643 nan 8.210 nan 0.000 0.429 48 G N 2.540 111.087 108.800 -0.422 0.000 2.453 48 G HA2 0.818 4.777 3.960 -0.001 0.000 0.323 48 G HA3 0.818 4.777 3.960 -0.001 0.000 0.323 48 G C -0.609 173.977 174.900 -0.522 0.000 1.198 48 G CA -0.502 43.934 45.100 -1.106 0.000 0.959 48 G HN 1.151 nan 8.290 nan 0.000 0.482 49 G N -0.312 108.218 108.800 -0.450 0.000 2.510 49 G HA2 0.376 4.336 3.960 -0.001 0.000 0.277 49 G HA3 0.376 4.336 3.960 -0.001 0.000 0.277 49 G C 0.615 175.409 174.900 -0.177 0.000 1.223 49 G CA -0.349 44.611 45.100 -0.233 0.000 0.887 49 G HN 0.400 nan 8.290 nan 0.000 0.485 50 I N 1.444 121.948 120.570 -0.110 0.000 2.044 50 I HA -0.105 4.065 4.170 -0.001 0.000 0.234 50 I C 2.659 178.738 176.117 -0.063 0.000 1.031 50 I CA 2.513 63.769 61.300 -0.074 0.000 1.305 50 I CB -1.306 36.663 38.000 -0.051 0.000 1.026 50 I HN 0.591 nan 8.210 nan 0.000 0.392 51 G N -0.392 108.379 108.800 -0.049 0.000 3.424 51 G HA2 0.449 4.409 3.960 -0.001 0.000 0.263 51 G HA3 0.449 4.409 3.960 -0.001 0.000 0.263 51 G C 0.707 175.600 174.900 -0.013 0.000 1.310 51 G CA 0.600 45.686 45.100 -0.023 0.000 1.089 51 G HN 0.875 nan 8.290 nan 0.000 0.534 52 G N -0.429 108.339 108.800 -0.053 0.000 2.358 52 G HA2 0.001 3.961 3.960 -0.001 0.000 0.198 52 G HA3 0.001 3.961 3.960 -0.001 0.000 0.198 52 G C -0.751 174.060 174.900 -0.148 0.000 1.220 52 G CA -0.940 44.156 45.100 -0.006 0.000 1.187 52 G HN 0.235 nan 8.290 nan 0.000 0.544 53 F N 0.500 120.451 119.950 0.003 0.000 2.523 53 F HA 0.861 5.388 4.527 -0.001 0.000 0.329 53 F C 0.779 176.581 175.800 0.003 0.000 1.061 53 F CA -0.557 57.445 58.000 0.004 0.000 0.967 53 F CB 2.136 41.139 39.000 0.005 0.000 1.218 53 F HN 0.562 nan 8.300 nan 0.000 0.480 54 M N 2.566 122.274 119.600 0.180 0.000 2.395 54 M HA 0.368 4.848 4.480 -0.001 0.000 0.307 54 M C -1.122 175.248 176.300 0.116 0.000 1.091 54 M CA -0.748 54.617 55.300 0.110 0.000 0.919 54 M CB 1.839 34.469 32.600 0.049 0.000 1.662 54 M HN 0.597 nan 8.290 nan 0.000 0.440 55 K N 3.759 124.207 120.400 0.080 0.000 2.276 55 K HA 0.544 4.863 4.320 -0.001 0.000 0.283 55 K C -1.071 175.549 176.600 0.033 0.000 1.044 55 K CA -0.467 55.856 56.287 0.060 0.000 0.944 55 K CB 0.734 33.260 32.500 0.044 0.000 1.012 55 K HN 0.567 nan 8.250 nan 0.000 0.472 56 V N 0.718 120.651 119.914 0.032 0.000 3.160 56 V HA 0.612 4.732 4.120 -0.001 0.000 0.310 56 V C -1.005 175.076 176.094 -0.021 0.000 1.181 56 V CA -1.292 61.010 62.300 0.002 0.000 1.047 56 V CB 1.817 33.656 31.823 0.026 0.000 1.068 56 V HN 0.749 nan 8.190 nan 0.000 0.441 57 R N 1.322 121.767 120.500 -0.091 0.000 2.346 57 R HA 0.514 4.853 4.340 -0.001 0.000 0.311 57 R C -0.723 175.559 176.300 -0.030 0.000 0.983 57 R CA -0.465 55.532 56.100 -0.172 0.000 0.880 57 R CB 1.809 31.725 30.300 -0.640 0.000 1.100 57 R HN 0.887 nan 8.270 nan 0.000 0.453 58 Q N 3.331 123.142 119.800 0.018 0.000 2.340 58 Q HA 0.220 4.560 4.340 -0.001 0.000 0.259 58 Q C -1.485 174.515 176.000 -0.001 0.000 0.964 58 Q CA -0.496 55.343 55.803 0.060 0.000 0.900 58 Q CB 0.779 29.561 28.738 0.074 0.000 1.228 58 Q HN 0.514 nan 8.270 nan 0.000 0.449 59 Y N 2.353 122.723 120.300 0.117 0.000 2.341 59 Y HA 0.324 4.874 4.550 -0.001 0.000 0.337 59 Y C -0.112 175.835 175.900 0.079 0.000 1.014 59 Y CA -0.679 57.493 58.100 0.120 0.000 1.111 59 Y CB 1.452 39.967 38.460 0.090 0.000 1.194 59 Y HN 0.583 nan 8.280 nan 0.000 0.462 60 D N 1.942 122.462 120.400 0.200 0.000 2.326 60 D HA 0.211 4.851 4.640 -0.001 0.000 0.251 60 D C -0.453 175.917 176.300 0.116 0.000 1.023 60 D CA -0.439 53.637 54.000 0.127 0.000 0.966 60 D CB 1.301 42.151 40.800 0.083 0.000 1.156 60 D HN 0.577 nan 8.370 nan 0.000 0.494 61 Q N -0.187 119.661 119.800 0.081 0.000 2.460 61 Q HA -0.159 4.181 4.340 -0.001 0.000 0.311 61 Q C -0.660 175.377 176.000 0.061 0.000 1.396 61 Q CA 0.397 56.237 55.803 0.062 0.000 0.838 61 Q CB -0.886 27.885 28.738 0.056 0.000 1.140 61 Q HN 0.337 nan 8.270 nan 0.000 0.415 62 I N 1.165 121.770 120.570 0.059 0.000 2.377 62 I HA 0.379 4.549 4.170 -0.001 0.000 0.293 62 I C 0.805 176.936 176.117 0.024 0.000 0.987 62 I CA -0.742 60.581 61.300 0.037 0.000 1.185 62 I CB 1.296 39.313 38.000 0.029 0.000 1.341 62 I HN 0.183 nan 8.210 nan 0.000 0.455 63 I N 6.763 127.342 120.570 0.015 0.000 2.395 63 I HA 0.345 4.514 4.170 -0.001 0.000 0.289 63 I C 0.052 176.173 176.117 0.006 0.000 1.023 63 I CA -0.159 61.149 61.300 0.013 0.000 1.350 63 I CB 0.883 38.890 38.000 0.012 0.000 1.409 63 I HN 0.313 nan 8.210 nan 0.000 0.507 64 I N 5.748 126.325 120.570 0.012 0.000 2.608 64 I HA 0.298 4.468 4.170 -0.001 0.000 0.295 64 I C -0.566 175.563 176.117 0.020 0.000 1.049 64 I CA -0.742 60.564 61.300 0.010 0.000 1.063 64 I CB 2.247 40.252 38.000 0.009 0.000 1.248 64 I HN 0.560 nan 8.210 nan 0.000 0.424 65 E N 6.554 126.765 120.200 0.019 0.000 2.134 65 E HA 0.532 4.882 4.350 -0.001 0.000 0.278 65 E C -1.026 175.598 176.600 0.040 0.000 0.959 65 E CA -0.398 56.020 56.400 0.031 0.000 0.783 65 E CB 1.970 31.680 29.700 0.017 0.000 1.095 65 E HN 0.394 nan 8.360 nan 0.000 0.399 66 I N 2.414 123.025 120.570 0.068 0.000 2.382 66 I HA 0.294 4.463 4.170 -0.001 0.000 0.285 66 I C 0.409 176.594 176.117 0.114 0.000 1.007 66 I CA -0.552 60.787 61.300 0.065 0.000 1.142 66 I CB 1.485 39.511 38.000 0.044 0.000 1.289 66 I HN 0.750 nan 8.210 nan 0.000 0.453 67 A N 4.868 127.738 122.820 0.084 0.000 2.748 67 A HA -0.122 4.198 4.320 -0.001 0.000 0.297 67 A C 1.473 179.139 177.584 0.137 0.000 1.508 67 A CA 1.052 53.153 52.037 0.106 0.000 0.799 67 A CB -1.820 17.251 19.000 0.118 0.000 1.011 67 A HN 1.786 nan 8.150 nan 0.000 0.500 68 G N -2.798 106.040 108.800 0.064 0.000 2.175 68 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.244 68 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.244 68 G C -0.159 174.668 174.900 -0.121 0.000 0.982 68 G CA 0.836 45.913 45.100 -0.038 0.000 0.641 68 G HN 1.702 nan 8.290 nan 0.000 0.527 69 H N 0.220 119.291 119.070 0.001 0.000 2.511 69 H HA 0.557 5.112 4.556 -0.001 0.000 0.328 69 H C 0.274 175.603 175.328 0.002 0.000 1.044 69 H CA -0.535 55.514 56.048 0.002 0.000 1.212 69 H CB 1.426 31.190 29.762 0.002 0.000 1.428 69 H HN 0.183 nan 8.280 nan 0.000 0.483 70 K N 2.561 123.018 120.400 0.094 0.000 2.270 70 K HA 0.629 4.949 4.320 -0.001 0.000 0.276 70 K C -0.900 175.737 176.600 0.062 0.000 1.023 70 K CA -0.313 56.009 56.287 0.058 0.000 0.955 70 K CB 0.484 33.002 32.500 0.031 0.000 0.975 70 K HN 0.739 nan 8.250 nan 0.000 0.471 71 A N 4.594 127.440 122.820 0.044 0.000 2.572 71 A HA 0.598 4.917 4.320 -0.001 0.000 0.295 71 A C -1.573 176.027 177.584 0.027 0.000 1.072 71 A CA -0.858 51.199 52.037 0.035 0.000 0.691 71 A CB 1.145 20.163 19.000 0.030 0.000 1.291 71 A HN 0.789 nan 8.150 nan 0.000 0.404 72 I N 0.754 121.339 120.570 0.026 0.000 2.608 72 I HA 0.797 4.967 4.170 -0.001 0.000 0.295 72 I C 0.180 176.314 176.117 0.028 0.000 1.049 72 I CA 0.213 61.529 61.300 0.026 0.000 1.063 72 I CB 2.157 40.172 38.000 0.026 0.000 1.248 72 I HN 1.236 nan 8.210 nan 0.000 0.424 73 G N 3.554 112.375 108.800 0.034 0.000 2.325 73 G HA2 0.191 4.150 3.960 -0.001 0.000 0.295 73 G HA3 0.191 4.150 3.960 -0.001 0.000 0.295 73 G C -1.322 173.610 174.900 0.052 0.000 1.274 73 G CA -0.602 44.521 45.100 0.038 0.000 0.857 73 G HN 0.462 nan 8.290 nan 0.000 0.499 74 T N 0.267 114.855 114.554 0.056 0.000 2.884 74 T HA 0.504 4.854 4.350 -0.001 0.000 0.298 74 T C -0.150 174.596 174.700 0.077 0.000 0.998 74 T CA 0.081 62.227 62.100 0.077 0.000 1.124 74 T CB 1.257 70.166 68.868 0.068 0.000 0.931 74 T HN 0.625 nan 8.240 nan 0.000 0.531 75 V N 5.145 125.125 119.914 0.110 0.000 2.531 75 V HA 0.418 4.538 4.120 -0.001 0.000 0.301 75 V C -0.186 175.997 176.094 0.148 0.000 1.034 75 V CA -0.873 61.484 62.300 0.096 0.000 0.865 75 V CB 1.550 33.408 31.823 0.058 0.000 0.995 75 V HN 0.704 nan 8.190 nan 0.000 0.424 76 L N 5.062 126.346 121.223 0.101 0.000 2.325 76 L HA 0.704 5.044 4.340 -0.001 0.000 0.279 76 L C -0.587 176.331 176.870 0.081 0.000 1.054 76 L CA -0.769 54.133 54.840 0.103 0.000 0.804 76 L CB 1.734 43.832 42.059 0.064 0.000 1.200 76 L HN 0.323 nan 8.230 nan 0.000 0.436 77 V N 1.766 121.733 119.914 0.089 0.000 2.487 77 V HA 0.920 5.040 4.120 -0.001 0.000 0.298 77 V C 0.287 176.377 176.094 -0.006 0.000 1.028 77 V CA -0.252 62.071 62.300 0.038 0.000 0.860 77 V CB 1.445 33.304 31.823 0.061 0.000 0.991 77 V HN 1.000 nan 8.190 nan 0.000 0.427 78 G N 4.862 113.653 108.800 -0.016 0.000 2.488 78 G HA2 0.517 4.477 3.960 -0.001 0.000 0.301 78 G HA3 0.517 4.477 3.960 -0.001 0.000 0.301 78 G C -3.140 171.749 174.900 -0.018 0.000 1.339 78 G CA -0.632 44.455 45.100 -0.023 0.000 0.803 78 G HN 0.377 nan 8.290 nan 0.000 0.482 79 P HA 0.172 nan 4.420 nan 0.000 0.228 79 P C 0.318 177.613 177.300 -0.007 0.000 1.748 79 P CA 0.199 63.293 63.100 -0.011 0.000 0.909 79 P CB -0.133 31.563 31.700 -0.008 0.000 1.882 80 T N 2.072 116.621 114.554 -0.008 0.000 2.907 80 T HA 0.214 4.564 4.350 -0.001 0.000 0.298 80 T C -1.227 173.467 174.700 -0.009 0.000 1.017 80 T CA -1.788 60.307 62.100 -0.008 0.000 1.118 80 T CB 0.590 69.453 68.868 -0.008 0.000 0.948 80 T HN 0.067 nan 8.240 nan 0.000 0.531 81 P HA 0.127 nan 4.420 nan 0.000 0.233 81 P C -0.296 177.000 177.300 -0.008 0.000 1.167 81 P CA 0.312 63.407 63.100 -0.008 0.000 0.770 81 P CB 0.218 31.913 31.700 -0.007 0.000 0.837 82 V N 0.627 120.536 119.914 -0.009 0.000 2.808 82 V HA 0.247 4.366 4.120 -0.001 0.000 0.308 82 V C -0.219 175.870 176.094 -0.009 0.000 1.099 82 V CA -1.054 61.241 62.300 -0.008 0.000 0.920 82 V CB 2.005 33.824 31.823 -0.008 0.000 1.014 82 V HN -0.089 nan 8.190 nan 0.000 0.425 83 N N 3.798 122.493 118.700 -0.008 0.000 2.497 83 N HA 0.450 5.189 4.740 -0.001 0.000 0.268 83 N C -0.769 174.737 175.510 -0.007 0.000 1.171 83 N CA 0.206 53.252 53.050 -0.008 0.000 0.948 83 N CB 1.369 39.851 38.487 -0.009 0.000 1.069 83 N HN 0.562 nan 8.380 nan 0.000 0.460 84 I N 2.990 123.557 120.570 -0.006 0.000 2.466 84 I HA 0.273 4.442 4.170 -0.001 0.000 0.289 84 I C -0.281 175.834 176.117 -0.003 0.000 1.026 84 I CA -0.729 60.568 61.300 -0.006 0.000 1.078 84 I CB 1.754 39.749 38.000 -0.008 0.000 1.249 84 I HN 0.168 nan 8.210 nan 0.000 0.429 85 I N 5.516 126.084 120.570 -0.003 0.000 2.301 85 I HA 0.354 4.524 4.170 -0.001 0.000 0.292 85 I C 0.884 176.999 176.117 -0.004 0.000 1.046 85 I CA 0.108 61.407 61.300 -0.002 0.000 1.282 85 I CB 0.480 38.479 38.000 -0.003 0.000 1.409 85 I HN 0.621 nan 8.210 nan 0.000 0.484 86 G N 5.777 114.577 108.800 -0.000 0.000 2.557 86 G HA2 0.385 4.344 3.960 -0.001 0.000 0.302 86 G HA3 0.385 4.344 3.960 -0.001 0.000 0.302 86 G C 0.895 175.794 174.900 -0.001 0.000 1.311 86 G CA -0.548 44.551 45.100 -0.001 0.000 1.030 86 G HN 0.565 nan 8.290 nan 0.000 0.509 87 R N -0.418 120.081 120.500 -0.001 0.000 2.127 87 R HA -0.162 4.177 4.340 -0.001 0.000 0.238 87 R C 2.360 178.661 176.300 0.001 0.000 1.134 87 R CA 1.747 57.846 56.100 -0.002 0.000 0.975 87 R CB -0.384 29.915 30.300 -0.001 0.000 0.865 87 R HN 0.808 nan 8.270 nan 0.000 0.447 88 N N 0.443 119.146 118.700 0.006 0.000 2.205 88 N HA -0.172 4.568 4.740 -0.001 0.000 0.186 88 N C 1.524 177.039 175.510 0.009 0.000 1.015 88 N CA 1.111 54.168 53.050 0.011 0.000 0.862 88 N CB -0.138 38.360 38.487 0.018 0.000 0.986 88 N HN 0.206 nan 8.380 nan 0.000 0.429 89 L N -0.438 120.789 121.223 0.006 0.000 2.470 89 L HA 0.219 4.559 4.340 -0.001 0.000 0.219 89 L C 2.056 178.922 176.870 -0.007 0.000 1.071 89 L CA -0.043 54.800 54.840 0.004 0.000 0.850 89 L CB -0.114 41.950 42.059 0.008 0.000 1.040 89 L HN 0.155 nan 8.230 nan 0.000 0.475 90 L N 0.281 121.497 121.223 -0.012 0.000 2.079 90 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 90 L C 2.829 179.682 176.870 -0.029 0.000 1.081 90 L CA 1.988 56.813 54.840 -0.025 0.000 0.752 90 L CB -1.031 41.015 42.059 -0.021 0.000 0.896 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.585 110.959 114.554 -0.017 0.000 2.803 91 T HA -0.222 4.128 4.350 -0.001 0.000 0.269 91 T C 1.809 176.499 174.700 -0.017 0.000 1.052 91 T CA 0.926 63.017 62.100 -0.015 0.000 1.136 91 T CB -0.217 68.647 68.868 -0.007 0.000 0.864 91 T HN 0.260 nan 8.240 nan 0.000 0.467 92 Q N 1.131 120.924 119.800 -0.012 0.000 2.311 92 Q HA 0.193 4.533 4.340 -0.001 0.000 0.203 92 Q C 2.351 178.345 176.000 -0.011 0.000 0.954 92 Q CA 0.880 56.681 55.803 -0.003 0.000 0.885 92 Q CB -0.288 28.455 28.738 0.008 0.000 0.963 92 Q HN 0.909 nan 8.270 nan 0.000 0.471 93 I N -4.251 116.292 120.570 -0.045 0.000 3.875 93 I HA 0.386 4.555 4.170 -0.001 0.000 0.329 93 I C 0.780 176.811 176.117 -0.144 0.000 1.295 93 I CA 0.535 61.767 61.300 -0.114 0.000 1.129 93 I CB 0.045 37.928 38.000 -0.195 0.000 1.008 93 I HN 0.100 nan 8.210 nan 0.000 0.413 94 G N 1.802 110.557 108.800 -0.076 0.000 2.160 94 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.244 94 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.244 94 G C 0.329 175.188 174.900 -0.068 0.000 1.022 94 G CA 0.009 45.073 45.100 -0.060 0.000 0.741 94 G HN 0.939 nan 8.290 nan 0.000 0.508 95 A N 0.178 122.955 122.820 -0.071 0.000 2.401 95 A HA 0.812 5.132 4.320 -0.001 0.000 0.259 95 A C 0.809 178.371 177.584 -0.036 0.000 1.103 95 A CA 1.108 53.109 52.037 -0.060 0.000 0.789 95 A CB 0.496 19.461 19.000 -0.058 0.000 1.035 95 A HN 1.879 nan 8.150 nan 0.000 0.491 96 T N -0.139 114.398 114.554 -0.029 0.000 2.906 96 T HA 0.586 4.936 4.350 -0.001 0.000 0.295 96 T C -0.792 173.907 174.700 -0.001 0.000 1.075 96 T CA -0.719 61.371 62.100 -0.017 0.000 1.005 96 T CB 1.115 69.969 68.868 -0.023 0.000 1.136 96 T HN 0.633 nan 8.240 nan 0.000 0.498 97 L N 2.338 123.572 121.223 0.019 0.000 2.275 97 L HA 0.549 4.889 4.340 -0.001 0.000 0.288 97 L C -0.614 176.299 176.870 0.072 0.000 1.046 97 L CA -0.327 54.551 54.840 0.063 0.000 0.805 97 L CB 0.620 42.736 42.059 0.095 0.000 1.193 97 L HN 0.714 nan 8.230 nan 0.000 0.426 98 N N 5.548 124.302 118.700 0.089 0.000 2.314 98 N HA 0.639 5.378 4.740 -0.001 0.000 0.294 98 N C -1.288 174.315 175.510 0.155 0.000 1.029 98 N CA -0.184 52.879 53.050 0.021 0.000 0.845 98 N CB 2.163 40.645 38.487 -0.007 0.000 1.321 98 N HN 0.491 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.929 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574