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 3kdc_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.724 31.700 0.040 0.000 0.726 2 Q N 1.284 121.096 119.800 0.021 0.000 2.303 2 Q HA 0.607 4.946 4.340 -0.001 0.000 0.257 2 Q C -1.011 175.000 176.000 0.018 0.000 0.941 2 Q CA -0.445 55.367 55.803 0.015 0.000 0.931 2 Q CB 0.589 29.339 28.738 0.020 0.000 1.215 2 Q HN 0.372 nan 8.270 nan 0.000 0.437 3 I N 4.397 124.970 120.570 0.005 0.000 2.328 3 I HA 0.219 4.388 4.170 -0.001 0.000 0.287 3 I C 0.545 176.651 176.117 -0.019 0.000 1.012 3 I CA -0.686 60.617 61.300 0.005 0.000 1.195 3 I CB 1.546 39.545 38.000 -0.000 0.000 1.350 3 I HN 0.673 nan 8.210 nan 0.000 0.464 4 T N 3.700 118.249 114.554 -0.009 0.000 2.766 4 T HA 0.377 4.727 4.350 -0.001 0.000 0.295 4 T C 0.524 175.142 174.700 -0.136 0.000 1.024 4 T CA -0.445 61.598 62.100 -0.095 0.000 1.018 4 T CB 1.211 70.073 68.868 -0.010 0.000 1.002 4 T HN 0.487 nan 8.240 nan 0.000 0.532 5 L N -0.099 120.931 121.223 -0.323 0.000 3.014 5 L HA 0.317 4.656 4.340 -0.001 0.000 0.263 5 L C 1.305 178.060 176.870 -0.192 0.000 1.207 5 L CA -0.592 54.110 54.840 -0.229 0.000 1.017 5 L CB -0.212 41.709 42.059 -0.230 0.000 1.360 5 L HN 0.786 nan 8.230 nan 0.000 0.560 6 W N 1.128 122.423 121.300 -0.009 0.000 2.338 6 W HA -0.116 4.543 4.660 -0.001 0.000 0.304 6 W C 1.312 177.826 176.519 -0.009 0.000 1.212 6 W CA 0.641 57.980 57.345 -0.009 0.000 1.264 6 W CB 0.089 29.545 29.460 -0.006 0.000 1.142 6 W HN 0.016 nan 8.180 nan 0.000 0.512 7 K N -0.299 120.226 120.400 0.208 0.000 2.313 7 K HA 0.397 4.717 4.320 -0.001 0.000 0.235 7 K C -0.221 176.412 176.600 0.055 0.000 1.035 7 K CA -1.134 55.221 56.287 0.113 0.000 0.868 7 K CB 1.349 33.910 32.500 0.101 0.000 1.232 7 K HN -0.344 nan 8.250 nan 0.000 0.459 8 R N 2.217 122.738 120.500 0.035 0.000 2.484 8 R HA 0.029 4.368 4.340 -0.001 0.000 0.293 8 R C -2.029 174.279 176.300 0.013 0.000 1.023 8 R CA -1.089 55.020 56.100 0.015 0.000 1.037 8 R CB -0.041 30.266 30.300 0.011 0.000 0.951 8 R HN 0.245 nan 8.270 nan 0.000 0.418 9 P HA 0.007 nan 4.420 nan 0.000 0.241 9 P C -0.684 176.617 177.300 0.002 0.000 1.760 9 P CA 0.333 63.433 63.100 0.000 0.000 1.081 9 P CB 0.075 31.767 31.700 -0.013 0.000 1.975 10 L N 2.990 124.218 121.223 0.008 0.000 2.312 10 L HA 0.464 4.804 4.340 -0.001 0.000 0.281 10 L C 0.881 177.757 176.870 0.010 0.000 1.070 10 L CA -0.773 54.071 54.840 0.007 0.000 0.805 10 L CB 1.495 43.559 42.059 0.009 0.000 1.174 10 L HN 0.105 nan 8.230 nan 0.000 0.434 11 V N -0.795 119.123 119.914 0.008 0.000 3.040 11 V HA 0.588 4.708 4.120 -0.001 0.000 0.312 11 V C -0.143 175.957 176.094 0.010 0.000 1.115 11 V CA -0.662 61.645 62.300 0.012 0.000 0.998 11 V CB 1.877 33.708 31.823 0.013 0.000 1.042 11 V HN 0.639 nan 8.190 nan 0.000 0.433 12 T N 4.544 119.106 114.554 0.013 0.000 2.780 12 T HA 0.662 5.011 4.350 -0.001 0.000 0.294 12 T C 0.003 174.710 174.700 0.012 0.000 0.949 12 T CA 0.111 62.217 62.100 0.010 0.000 1.074 12 T CB 0.369 69.243 68.868 0.010 0.000 0.910 12 T HN 0.930 nan 8.240 nan 0.000 0.501 13 I N -0.111 120.463 120.570 0.007 0.000 2.693 13 I HA 0.723 4.892 4.170 -0.001 0.000 0.303 13 I C -0.474 175.644 176.117 0.001 0.000 1.025 13 I CA -1.198 60.106 61.300 0.007 0.000 1.086 13 I CB 1.975 39.977 38.000 0.003 0.000 1.268 13 I HN 0.314 nan 8.210 nan 0.000 0.440 14 K N 5.745 126.146 120.400 0.002 0.000 2.394 14 K HA 0.633 4.952 4.320 -0.001 0.000 0.260 14 K C -1.677 174.917 176.600 -0.010 0.000 0.967 14 K CA -0.646 55.638 56.287 -0.005 0.000 0.855 14 K CB 1.657 34.156 32.500 -0.003 0.000 1.101 14 K HN 0.805 nan 8.250 nan 0.000 0.433 15 I N 2.681 123.240 120.570 -0.019 0.000 2.569 15 I HA 0.331 4.501 4.170 -0.001 0.000 0.290 15 I C 0.436 176.527 176.117 -0.043 0.000 1.088 15 I CA 0.023 61.305 61.300 -0.030 0.000 1.047 15 I CB 1.677 39.656 38.000 -0.036 0.000 1.237 15 I HN 0.885 nan 8.210 nan 0.000 0.421 16 G N 4.678 113.449 108.800 -0.049 0.000 2.283 16 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.280 16 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.280 16 G C 1.021 175.897 174.900 -0.040 0.000 1.029 16 G CA 0.529 45.595 45.100 -0.056 0.000 0.840 16 G HN 2.022 nan 8.290 nan 0.000 0.505 17 G N -2.186 106.597 108.800 -0.028 0.000 2.159 17 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.256 17 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.256 17 G C 0.159 175.046 174.900 -0.021 0.000 0.977 17 G CA 1.075 46.162 45.100 -0.021 0.000 0.652 17 G HN 1.193 nan 8.290 nan 0.000 0.531 18 Q N -0.519 119.266 119.800 -0.025 0.000 2.312 18 Q HA 0.702 5.042 4.340 -0.001 0.000 0.263 18 Q C 0.111 176.100 176.000 -0.018 0.000 0.995 18 Q CA -0.798 54.991 55.803 -0.023 0.000 0.853 18 Q CB 1.980 30.701 28.738 -0.030 0.000 1.300 18 Q HN 0.322 nan 8.270 nan 0.000 0.448 19 L N 2.496 123.711 121.223 -0.014 0.000 2.305 19 L HA 0.447 4.786 4.340 -0.001 0.000 0.281 19 L C -0.124 176.739 176.870 -0.011 0.000 1.085 19 L CA 0.012 54.846 54.840 -0.010 0.000 0.813 19 L CB 0.529 42.584 42.059 -0.007 0.000 1.157 19 L HN 0.431 nan 8.230 nan 0.000 0.436 20 K N 2.310 122.704 120.400 -0.009 0.000 2.508 20 K HA 0.343 4.663 4.320 -0.001 0.000 0.260 20 K C -1.214 175.382 176.600 -0.005 0.000 0.949 20 K CA -0.871 55.410 56.287 -0.010 0.000 0.834 20 K CB 2.819 35.310 32.500 -0.014 0.000 1.365 20 K HN 0.465 nan 8.250 nan 0.000 0.437 21 E N 1.180 121.377 120.200 -0.005 0.000 2.283 21 E HA 0.528 4.877 4.350 -0.001 0.000 0.278 21 E C -1.486 175.112 176.600 -0.004 0.000 1.027 21 E CA -0.472 55.927 56.400 -0.002 0.000 0.843 21 E CB 1.242 30.941 29.700 -0.001 0.000 1.062 21 E HN 0.617 nan 8.360 nan 0.000 0.401 22 A N 4.079 126.897 122.820 -0.002 0.000 2.549 22 A HA 0.469 4.789 4.320 -0.001 0.000 0.297 22 A C -1.730 175.852 177.584 -0.003 0.000 1.061 22 A CA -0.772 51.263 52.037 -0.004 0.000 0.690 22 A CB 1.315 20.313 19.000 -0.004 0.000 1.287 22 A HN 0.581 nan 8.150 nan 0.000 0.402 23 L N 1.871 123.090 121.223 -0.006 0.000 2.276 23 L HA 0.531 4.871 4.340 -0.001 0.000 0.286 23 L C -0.648 176.216 176.870 -0.010 0.000 1.061 23 L CA -0.273 54.562 54.840 -0.008 0.000 0.807 23 L CB 0.748 42.802 42.059 -0.010 0.000 1.177 23 L HN 0.599 nan 8.230 nan 0.000 0.429 24 L N 5.162 126.378 121.223 -0.011 0.000 2.407 24 L HA 0.227 4.567 4.340 -0.001 0.000 0.282 24 L C -0.419 176.439 176.870 -0.019 0.000 1.110 24 L CA 0.072 54.903 54.840 -0.016 0.000 0.863 24 L CB -0.024 42.024 42.059 -0.018 0.000 1.207 24 L HN 0.589 nan 8.230 nan 0.000 0.454 25 D N 1.996 122.385 120.400 -0.018 0.000 2.454 25 D HA 0.110 4.750 4.640 -0.001 0.000 0.247 25 D C 1.176 177.464 176.300 -0.020 0.000 1.129 25 D CA -0.402 53.586 54.000 -0.020 0.000 0.877 25 D CB 1.533 42.321 40.800 -0.020 0.000 1.082 25 D HN 0.547 nan 8.370 nan 0.000 0.537 26 T N -0.162 114.379 114.554 -0.021 0.000 3.035 26 T HA 0.034 4.384 4.350 -0.001 0.000 0.268 26 T C 1.734 176.424 174.700 -0.017 0.000 1.109 26 T CA 0.712 62.802 62.100 -0.017 0.000 1.119 26 T CB 0.081 68.941 68.868 -0.014 0.000 0.900 26 T HN 0.298 nan 8.240 nan 0.000 0.503 27 G N 0.860 109.646 108.800 -0.023 0.000 2.712 27 G HA2 0.451 4.410 3.960 -0.001 0.000 0.212 27 G HA3 0.451 4.410 3.960 -0.001 0.000 0.212 27 G C 0.548 175.432 174.900 -0.027 0.000 1.142 27 G CA 0.077 45.162 45.100 -0.026 0.000 0.789 27 G HN 0.818 nan 8.290 nan 0.000 0.535 28 A N 0.543 123.348 122.820 -0.024 0.000 2.274 28 A HA 0.519 4.839 4.320 -0.001 0.000 0.309 28 A C 0.704 178.280 177.584 -0.014 0.000 1.226 28 A CA -0.425 51.599 52.037 -0.023 0.000 0.853 28 A CB 0.759 19.747 19.000 -0.021 0.000 1.146 28 A HN 0.046 nan 8.150 nan 0.000 0.518 29 D N 0.875 121.269 120.400 -0.011 0.000 2.117 29 D HA -0.040 4.600 4.640 -0.001 0.000 0.198 29 D C 0.153 176.455 176.300 0.004 0.000 0.982 29 D CA 1.594 55.593 54.000 -0.002 0.000 0.828 29 D CB 0.267 41.069 40.800 0.003 0.000 0.967 29 D HN 0.597 nan 8.370 nan 0.000 0.464 30 D N -1.104 119.299 120.400 0.005 0.000 2.497 30 D HA 0.292 4.932 4.640 -0.001 0.000 0.243 30 D C -0.568 175.738 176.300 0.010 0.000 1.039 30 D CA -0.332 53.676 54.000 0.014 0.000 1.052 30 D CB 1.834 42.648 40.800 0.024 0.000 1.344 30 D HN -0.250 nan 8.370 nan 0.000 0.553 31 T N 0.411 114.975 114.554 0.018 0.000 2.767 31 T HA 0.417 4.766 4.350 -0.001 0.000 0.288 31 T C -0.460 174.251 174.700 0.019 0.000 0.963 31 T CA -0.414 61.694 62.100 0.014 0.000 1.019 31 T CB 1.129 70.006 68.868 0.016 0.000 0.923 31 T HN 0.053 nan 8.240 nan 0.000 0.468 32 V N 5.918 125.838 119.914 0.010 0.000 2.588 32 V HA 0.604 4.724 4.120 -0.001 0.000 0.304 32 V C -1.325 174.769 176.094 0.001 0.000 1.042 32 V CA -0.896 61.410 62.300 0.010 0.000 0.877 32 V CB 1.170 32.997 31.823 0.006 0.000 0.996 32 V HN 0.702 nan 8.190 nan 0.000 0.425 33 I N 5.586 126.155 120.570 -0.001 0.000 2.530 33 I HA 0.438 4.608 4.170 -0.001 0.000 0.297 33 I C 0.500 176.606 176.117 -0.019 0.000 1.011 33 I CA -0.595 60.697 61.300 -0.014 0.000 1.107 33 I CB 1.916 39.901 38.000 -0.025 0.000 1.285 33 I HN 0.859 nan 8.210 nan 0.000 0.436 34 E N 4.842 125.030 120.200 -0.021 0.000 2.461 34 E HA -0.044 4.305 4.350 -0.001 0.000 0.263 34 E C -0.533 176.046 176.600 -0.035 0.000 1.143 34 E CA -0.395 55.991 56.400 -0.024 0.000 0.994 34 E CB 0.544 30.231 29.700 -0.022 0.000 0.973 34 E HN 0.327 nan 8.360 nan 0.000 0.457 35 E N 1.521 121.700 120.200 -0.036 0.000 2.652 35 E HA -0.038 4.312 4.350 -0.001 0.000 0.255 35 E C 0.126 176.692 176.600 -0.056 0.000 0.952 35 E CA 0.961 57.332 56.400 -0.048 0.000 0.947 35 E CB -0.009 29.666 29.700 -0.043 0.000 0.912 35 E HN 0.523 nan 8.360 nan 0.000 0.489 36 M N -0.619 118.934 119.600 -0.078 0.000 2.732 36 M HA 0.381 4.860 4.480 -0.001 0.000 0.272 36 M C -0.905 175.314 176.300 -0.133 0.000 1.203 36 M CA -0.839 54.406 55.300 -0.093 0.000 0.841 36 M CB 1.662 34.206 32.600 -0.094 0.000 1.685 36 M HN -0.033 nan 8.290 nan 0.000 0.492 37 S N 1.475 117.100 115.700 -0.126 0.000 2.537 37 S HA 0.793 5.263 4.470 -0.001 0.000 0.275 37 S C -0.768 173.685 174.600 -0.245 0.000 1.272 37 S CA -0.650 57.461 58.200 -0.149 0.000 1.050 37 S CB 0.530 63.684 63.200 -0.077 0.000 0.961 37 S HN 0.489 nan 8.310 nan 0.000 0.496 38 L N 4.329 125.307 121.223 -0.409 0.000 2.388 38 L HA 0.579 4.919 4.340 -0.001 0.000 0.264 38 L C -2.110 174.621 176.870 -0.232 0.000 0.998 38 L CA -2.080 52.462 54.840 -0.496 0.000 0.817 38 L CB 2.249 43.679 42.059 -1.049 0.000 1.338 38 L HN 0.444 nan 8.230 nan 0.000 0.414 39 P HA 0.455 nan 4.420 nan 0.000 0.278 39 P C -0.012 177.401 177.300 0.188 0.000 1.266 39 P CA 0.156 63.293 63.100 0.063 0.000 0.807 39 P CB 1.230 32.950 31.700 0.034 0.000 1.094 40 G N 0.024 108.941 108.800 0.194 0.000 2.725 40 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.220 40 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.220 40 G C -0.593 174.476 174.900 0.282 0.000 1.357 40 G CA -0.655 44.567 45.100 0.203 0.000 0.866 40 G HN 0.770 nan 8.290 nan 0.000 0.548 41 R N -0.170 120.437 120.500 0.178 0.000 2.596 41 R HA 0.676 5.015 4.340 -0.001 0.000 0.267 41 R C 0.060 176.390 176.300 0.051 0.000 1.026 41 R CA -0.140 56.005 56.100 0.075 0.000 1.087 41 R CB 0.915 31.180 30.300 -0.058 0.000 1.132 41 R HN 0.945 nan 8.270 nan 0.000 0.531 42 W N 0.798 121.948 121.300 -0.250 0.000 3.062 42 W HA 0.526 5.186 4.660 0.001 0.000 0.336 42 W C -1.357 175.010 176.519 -0.253 0.000 1.224 42 W CA -0.954 56.118 57.345 -0.456 0.000 1.159 42 W CB 0.565 29.401 29.460 -1.039 0.000 1.454 42 W HN 0.460 nan 8.180 nan 0.000 0.569 43 K N 0.877 121.301 120.400 0.039 0.000 2.435 43 K HA 0.678 4.998 4.320 -0.001 0.000 0.251 43 K C -2.991 173.750 176.600 0.236 0.000 0.954 43 K CA -1.931 54.345 56.287 -0.018 0.000 0.820 43 K CB 2.431 34.891 32.500 -0.067 0.000 1.292 43 K HN -0.063 nan 8.250 nan 0.000 0.436 44 P HA 0.199 nan 4.420 nan 0.000 0.275 44 P C -1.319 176.054 177.300 0.123 0.000 1.228 44 P CA -0.412 62.828 63.100 0.234 0.000 0.786 44 P CB 0.771 32.584 31.700 0.189 0.000 0.927 45 K N 1.621 122.087 120.400 0.110 0.000 2.551 45 K HA 0.528 4.848 4.320 -0.001 0.000 0.269 45 K C -1.303 175.357 176.600 0.099 0.000 0.949 45 K CA -0.722 55.619 56.287 0.089 0.000 0.849 45 K CB 1.414 33.965 32.500 0.084 0.000 1.411 45 K HN 0.329 nan 8.250 nan 0.000 0.432 46 M N 4.928 124.598 119.600 0.118 0.000 2.227 46 M HA 0.417 4.897 4.480 -0.001 0.000 0.335 46 M C -0.301 176.167 176.300 0.279 0.000 1.053 46 M CA -0.717 54.700 55.300 0.194 0.000 0.973 46 M CB 0.792 33.486 32.600 0.156 0.000 1.623 46 M HN 0.544 nan 8.290 nan 0.000 0.434 47 I N -0.077 120.639 120.570 0.243 0.000 2.509 47 I HA 0.956 5.126 4.170 -0.001 0.000 0.293 47 I C 0.022 176.024 176.117 -0.192 0.000 1.020 47 I CA -0.740 60.616 61.300 0.092 0.000 1.088 47 I CB 2.127 40.138 38.000 0.018 0.000 1.267 47 I HN 0.635 nan 8.210 nan 0.000 0.430 48 G N 2.719 111.129 108.800 -0.650 0.000 2.448 48 G HA2 0.798 4.758 3.960 -0.001 0.000 0.324 48 G HA3 0.798 4.758 3.960 -0.001 0.000 0.324 48 G C -0.615 173.908 174.900 -0.629 0.000 1.203 48 G CA -0.519 43.737 45.100 -1.407 0.000 0.954 48 G HN 1.098 nan 8.290 nan 0.000 0.480 49 G N -0.327 108.186 108.800 -0.479 0.000 2.793 49 G HA2 0.367 4.326 3.960 -0.001 0.000 0.248 49 G HA3 0.367 4.326 3.960 -0.001 0.000 0.248 49 G C 0.811 175.606 174.900 -0.173 0.000 1.198 49 G CA -0.464 44.489 45.100 -0.245 0.000 0.865 49 G HN 0.509 nan 8.290 nan 0.000 0.534 50 I N 0.897 121.403 120.570 -0.105 0.000 2.163 50 I HA -0.076 4.094 4.170 -0.001 0.000 0.243 50 I C 2.473 178.561 176.117 -0.049 0.000 1.085 50 I CA 1.840 63.101 61.300 -0.065 0.000 1.347 50 I CB 0.009 37.981 38.000 -0.046 0.000 1.044 50 I HN 0.487 nan 8.210 nan 0.000 0.408 51 G N -0.224 108.546 108.800 -0.049 0.000 3.314 51 G HA2 0.432 4.392 3.960 -0.001 0.000 0.238 51 G HA3 0.432 4.392 3.960 -0.001 0.000 0.238 51 G C 0.636 175.533 174.900 -0.005 0.000 1.184 51 G CA 0.462 45.549 45.100 -0.021 0.000 0.806 51 G HN 0.656 nan 8.290 nan 0.000 0.536 52 G N -0.397 108.385 108.800 -0.029 0.000 2.466 52 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.218 52 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.218 52 G C -0.630 174.225 174.900 -0.075 0.000 1.237 52 G CA -0.755 44.368 45.100 0.037 0.000 0.954 52 G HN 0.292 nan 8.290 nan 0.000 0.580 53 F N 1.000 120.953 119.950 0.004 0.000 2.492 53 F HA 0.787 5.313 4.527 -0.001 0.000 0.327 53 F C 0.973 176.776 175.800 0.005 0.000 1.079 53 F CA -0.255 57.748 58.000 0.005 0.000 0.967 53 F CB 1.796 40.800 39.000 0.007 0.000 1.169 53 F HN 0.663 nan 8.300 nan 0.000 0.472 54 I N -0.613 120.057 120.570 0.166 0.000 2.740 54 I HA 0.572 4.742 4.170 -0.001 0.000 0.303 54 I C -1.038 175.148 176.117 0.116 0.000 1.044 54 I CA -1.099 60.266 61.300 0.108 0.000 1.064 54 I CB 2.102 40.131 38.000 0.047 0.000 1.249 54 I HN 0.435 nan 8.210 nan 0.000 0.433 55 K N 3.980 124.428 120.400 0.081 0.000 2.201 55 K HA 0.645 4.964 4.320 -0.001 0.000 0.278 55 K C -0.799 175.827 176.600 0.043 0.000 1.027 55 K CA -0.597 55.732 56.287 0.070 0.000 0.909 55 K CB 1.391 33.925 32.500 0.058 0.000 1.062 55 K HN 0.680 nan 8.250 nan 0.000 0.465 56 V N 0.850 120.792 119.914 0.047 0.000 3.126 56 V HA 0.627 4.747 4.120 -0.001 0.000 0.314 56 V C -0.859 175.240 176.094 0.008 0.000 1.138 56 V CA -1.275 61.036 62.300 0.019 0.000 1.034 56 V CB 1.773 33.618 31.823 0.035 0.000 1.075 56 V HN 0.743 nan 8.190 nan 0.000 0.442 57 R N 1.451 121.916 120.500 -0.058 0.000 2.294 57 R HA 0.470 4.809 4.340 -0.001 0.000 0.319 57 R C -0.674 175.614 176.300 -0.021 0.000 0.984 57 R CA -0.439 55.582 56.100 -0.132 0.000 0.861 57 R CB 1.774 31.708 30.300 -0.611 0.000 1.104 57 R HN 0.885 nan 8.270 nan 0.000 0.451 58 Q N 3.566 123.380 119.800 0.022 0.000 2.360 58 Q HA 0.186 4.525 4.340 -0.001 0.000 0.254 58 Q C -1.426 174.560 176.000 -0.024 0.000 0.975 58 Q CA -0.416 55.419 55.803 0.052 0.000 0.912 58 Q CB 0.644 29.424 28.738 0.070 0.000 1.212 58 Q HN 0.508 nan 8.270 nan 0.000 0.452 59 Y N 2.572 122.943 120.300 0.118 0.000 2.331 59 Y HA 0.297 4.847 4.550 -0.001 0.000 0.338 59 Y C -0.051 175.895 175.900 0.077 0.000 0.992 59 Y CA -0.779 57.391 58.100 0.118 0.000 1.121 59 Y CB 1.318 39.830 38.460 0.086 0.000 1.184 59 Y HN 0.569 nan 8.280 nan 0.000 0.469 60 D N 2.165 122.682 120.400 0.195 0.000 2.332 60 D HA 0.175 4.814 4.640 -0.001 0.000 0.252 60 D C -0.310 176.059 176.300 0.115 0.000 1.050 60 D CA -0.371 53.704 54.000 0.124 0.000 0.970 60 D CB 1.112 41.960 40.800 0.080 0.000 1.141 60 D HN 0.583 nan 8.370 nan 0.000 0.485 61 Q N -0.267 119.581 119.800 0.080 0.000 2.451 61 Q HA -0.166 4.174 4.340 -0.001 0.000 0.305 61 Q C -0.640 175.397 176.000 0.062 0.000 1.345 61 Q CA 0.366 56.206 55.803 0.062 0.000 0.854 61 Q CB -0.868 27.902 28.738 0.055 0.000 1.162 61 Q HN 0.330 nan 8.270 nan 0.000 0.440 62 I N 1.138 121.744 120.570 0.061 0.000 2.359 62 I HA 0.365 4.535 4.170 -0.001 0.000 0.294 62 I C 0.766 176.899 176.117 0.026 0.000 0.987 62 I CA -0.735 60.590 61.300 0.041 0.000 1.225 62 I CB 1.225 39.247 38.000 0.036 0.000 1.366 62 I HN 0.168 nan 8.210 nan 0.000 0.466 63 I N 6.859 127.439 120.570 0.016 0.000 2.395 63 I HA 0.356 4.526 4.170 -0.001 0.000 0.289 63 I C 0.105 176.226 176.117 0.007 0.000 1.023 63 I CA -0.080 61.228 61.300 0.014 0.000 1.350 63 I CB 0.800 38.807 38.000 0.012 0.000 1.409 63 I HN 0.307 nan 8.210 nan 0.000 0.507 64 I N 5.531 126.108 120.570 0.012 0.000 2.689 64 I HA 0.349 4.519 4.170 -0.001 0.000 0.299 64 I C -0.551 175.578 176.117 0.020 0.000 1.059 64 I CA -0.770 60.536 61.300 0.010 0.000 1.055 64 I CB 2.228 40.234 38.000 0.009 0.000 1.243 64 I HN 0.540 nan 8.210 nan 0.000 0.425 65 E N 6.012 126.223 120.200 0.019 0.000 2.113 65 E HA 0.538 4.888 4.350 -0.001 0.000 0.273 65 E C -1.086 175.537 176.600 0.038 0.000 0.924 65 E CA -0.382 56.036 56.400 0.030 0.000 0.764 65 E CB 2.035 31.745 29.700 0.017 0.000 1.104 65 E HN 0.381 nan 8.360 nan 0.000 0.406 66 I N 2.417 123.027 120.570 0.066 0.000 2.420 66 I HA 0.158 4.328 4.170 -0.001 0.000 0.282 66 I C -0.218 175.976 176.117 0.130 0.000 1.019 66 I CA -0.832 60.510 61.300 0.068 0.000 1.130 66 I CB 1.350 39.375 38.000 0.042 0.000 1.262 66 I HN 0.692 nan 8.210 nan 0.000 0.454 67 C N 5.796 125.157 119.300 0.101 0.000 3.727 67 C HA -0.153 4.306 4.460 -0.001 0.000 0.293 67 C C 1.647 176.740 174.990 0.172 0.000 1.339 67 C CA 0.892 59.987 59.018 0.129 0.000 2.150 67 C CB -2.416 25.403 27.740 0.132 0.000 1.383 67 C HN 1.308 nan 8.230 nan 0.000 0.614 68 G N -0.180 108.651 108.800 0.052 0.000 2.184 68 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.264 68 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.264 68 G C -0.356 174.408 174.900 -0.226 0.000 0.975 68 G CA 0.786 45.833 45.100 -0.088 0.000 0.642 68 G HN 0.976 nan 8.290 nan 0.000 0.536 69 H N 0.325 119.396 119.070 0.001 0.000 2.587 69 H HA 0.544 5.099 4.556 -0.001 0.000 0.325 69 H C 0.234 175.563 175.328 0.001 0.000 1.012 69 H CA -0.626 55.422 56.048 0.002 0.000 1.213 69 H CB 1.071 30.834 29.762 0.002 0.000 1.431 69 H HN 0.187 nan 8.280 nan 0.000 0.492 70 K N 2.110 122.560 120.400 0.084 0.000 2.298 70 K HA 0.664 4.983 4.320 -0.001 0.000 0.280 70 K C -0.448 176.190 176.600 0.063 0.000 1.032 70 K CA -0.415 55.906 56.287 0.056 0.000 0.958 70 K CB 1.013 33.529 32.500 0.027 0.000 0.978 70 K HN 0.662 nan 8.250 nan 0.000 0.472 71 A N 3.366 126.214 122.820 0.046 0.000 2.515 71 A HA 0.609 4.929 4.320 -0.001 0.000 0.298 71 A C -1.432 176.169 177.584 0.029 0.000 1.059 71 A CA -0.770 51.290 52.037 0.037 0.000 0.698 71 A CB 1.102 20.122 19.000 0.033 0.000 1.289 71 A HN 0.770 nan 8.150 nan 0.000 0.404 72 I N 0.939 121.525 120.570 0.027 0.000 2.530 72 I HA 0.808 4.977 4.170 -0.001 0.000 0.297 72 I C 0.277 176.411 176.117 0.029 0.000 1.011 72 I CA 0.235 61.552 61.300 0.027 0.000 1.107 72 I CB 2.085 40.101 38.000 0.026 0.000 1.285 72 I HN 1.136 nan 8.210 nan 0.000 0.436 73 G N 3.439 112.260 108.800 0.035 0.000 2.321 73 G HA2 0.187 4.147 3.960 -0.001 0.000 0.296 73 G HA3 0.187 4.147 3.960 -0.001 0.000 0.296 73 G C -1.319 173.613 174.900 0.053 0.000 1.287 73 G CA -0.659 44.465 45.100 0.039 0.000 0.846 73 G HN 0.465 nan 8.290 nan 0.000 0.508 74 T N 0.232 114.820 114.554 0.057 0.000 2.884 74 T HA 0.500 4.850 4.350 -0.001 0.000 0.298 74 T C -0.094 174.652 174.700 0.078 0.000 0.998 74 T CA 0.115 62.261 62.100 0.077 0.000 1.124 74 T CB 1.158 70.066 68.868 0.068 0.000 0.931 74 T HN 0.637 nan 8.240 nan 0.000 0.531 75 V N 5.155 125.137 119.914 0.112 0.000 2.588 75 V HA 0.436 4.555 4.120 -0.001 0.000 0.304 75 V C -0.210 175.975 176.094 0.152 0.000 1.042 75 V CA -0.919 61.440 62.300 0.099 0.000 0.877 75 V CB 1.693 33.553 31.823 0.061 0.000 0.996 75 V HN 0.701 nan 8.190 nan 0.000 0.425 76 L N 4.832 126.118 121.223 0.105 0.000 2.325 76 L HA 0.728 5.067 4.340 -0.001 0.000 0.279 76 L C -0.627 176.295 176.870 0.087 0.000 1.054 76 L CA -0.790 54.114 54.840 0.108 0.000 0.804 76 L CB 1.670 43.769 42.059 0.067 0.000 1.200 76 L HN 0.325 nan 8.230 nan 0.000 0.436 77 V N 1.657 121.630 119.914 0.098 0.000 2.487 77 V HA 0.943 5.063 4.120 -0.001 0.000 0.298 77 V C 0.313 176.405 176.094 -0.002 0.000 1.028 77 V CA -0.217 62.108 62.300 0.041 0.000 0.860 77 V CB 1.310 33.166 31.823 0.054 0.000 0.991 77 V HN 1.031 nan 8.190 nan 0.000 0.427 78 G N 4.963 113.755 108.800 -0.014 0.000 2.341 78 G HA2 0.433 4.392 3.960 -0.001 0.000 0.299 78 G HA3 0.433 4.392 3.960 -0.001 0.000 0.299 78 G C -3.099 171.792 174.900 -0.015 0.000 1.274 78 G CA -0.449 44.639 45.100 -0.020 0.000 0.853 78 G HN 0.390 nan 8.290 nan 0.000 0.493 79 P HA 0.189 nan 4.420 nan 0.000 0.228 79 P C 0.301 177.598 177.300 -0.006 0.000 1.748 79 P CA 0.238 63.333 63.100 -0.008 0.000 0.909 79 P CB -0.195 31.504 31.700 -0.002 0.000 1.882 80 T N 2.334 116.883 114.554 -0.009 0.000 2.901 80 T HA 0.197 4.547 4.350 -0.001 0.000 0.301 80 T C -0.923 173.770 174.700 -0.011 0.000 1.012 80 T CA -1.480 60.613 62.100 -0.011 0.000 1.135 80 T CB 0.453 69.314 68.868 -0.011 0.000 0.936 80 T HN 0.104 nan 8.240 nan 0.000 0.539 81 P HA 0.125 nan 4.420 nan 0.000 0.229 81 P C -0.301 176.993 177.300 -0.011 0.000 1.160 81 P CA 0.363 63.457 63.100 -0.011 0.000 0.777 81 P CB 0.255 31.948 31.700 -0.011 0.000 0.814 82 V N 0.627 120.533 119.914 -0.012 0.000 2.808 82 V HA 0.219 4.339 4.120 -0.001 0.000 0.308 82 V C -0.431 175.656 176.094 -0.012 0.000 1.099 82 V CA -1.049 61.245 62.300 -0.011 0.000 0.920 82 V CB 2.050 33.866 31.823 -0.011 0.000 1.014 82 V HN -0.100 nan 8.190 nan 0.000 0.425 83 N N 4.871 123.564 118.700 -0.011 0.000 2.452 83 N HA 0.366 5.105 4.740 -0.001 0.000 0.266 83 N C -0.475 175.030 175.510 -0.010 0.000 1.209 83 N CA 0.174 53.217 53.050 -0.011 0.000 0.929 83 N CB 0.890 39.371 38.487 -0.011 0.000 1.063 83 N HN 0.783 nan 8.380 nan 0.000 0.472 84 I N -0.726 119.838 120.570 -0.010 0.000 2.466 84 I HA 0.453 4.623 4.170 -0.001 0.000 0.289 84 I C -0.639 175.474 176.117 -0.007 0.000 1.026 84 I CA -0.988 60.306 61.300 -0.010 0.000 1.078 84 I CB 1.506 39.498 38.000 -0.014 0.000 1.249 84 I HN 0.040 nan 8.210 nan 0.000 0.429 85 I N 5.641 126.207 120.570 -0.007 0.000 2.337 85 I HA 0.394 4.564 4.170 -0.001 0.000 0.291 85 I C 1.062 177.174 176.117 -0.008 0.000 1.046 85 I CA 0.322 61.618 61.300 -0.006 0.000 1.324 85 I CB 0.462 38.458 38.000 -0.007 0.000 1.409 85 I HN 0.886 nan 8.210 nan 0.000 0.494 86 G N 5.942 114.739 108.800 -0.004 0.000 2.557 86 G HA2 0.364 4.324 3.960 -0.001 0.000 0.302 86 G HA3 0.364 4.324 3.960 -0.001 0.000 0.302 86 G C 0.912 175.808 174.900 -0.005 0.000 1.311 86 G CA -0.539 44.558 45.100 -0.006 0.000 1.030 86 G HN 0.570 nan 8.290 nan 0.000 0.509 87 R N 0.103 120.600 120.500 -0.005 0.000 2.120 87 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 87 R C 2.436 178.735 176.300 -0.002 0.000 1.123 87 R CA 1.437 57.534 56.100 -0.005 0.000 0.975 87 R CB -0.179 30.119 30.300 -0.004 0.000 0.866 87 R HN 0.715 nan 8.270 nan 0.000 0.446 88 N N 1.185 119.888 118.700 0.004 0.000 2.205 88 N HA -0.202 4.538 4.740 -0.001 0.000 0.186 88 N C 1.492 177.007 175.510 0.008 0.000 1.015 88 N CA 1.507 54.562 53.050 0.009 0.000 0.862 88 N CB -0.200 38.296 38.487 0.016 0.000 0.986 88 N HN 0.306 nan 8.380 nan 0.000 0.429 89 L N -0.320 120.905 121.223 0.004 0.000 2.470 89 L HA 0.233 4.573 4.340 -0.001 0.000 0.219 89 L C 2.401 179.264 176.870 -0.010 0.000 1.071 89 L CA -0.052 54.790 54.840 0.002 0.000 0.850 89 L CB -0.060 42.003 42.059 0.006 0.000 1.040 89 L HN -0.016 nan 8.230 nan 0.000 0.475 90 L N 0.206 121.420 121.223 -0.016 0.000 2.083 90 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 90 L C 2.817 179.667 176.870 -0.034 0.000 1.083 90 L CA 1.978 56.800 54.840 -0.029 0.000 0.752 90 L CB -0.957 41.087 42.059 -0.025 0.000 0.899 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.536 111.006 114.554 -0.020 0.000 2.788 91 T HA -0.218 4.131 4.350 -0.001 0.000 0.268 91 T C 1.821 176.509 174.700 -0.019 0.000 1.044 91 T CA 0.878 62.967 62.100 -0.018 0.000 1.139 91 T CB -0.246 68.617 68.868 -0.008 0.000 0.867 91 T HN 0.250 nan 8.240 nan 0.000 0.454 92 Q N 1.304 121.096 119.800 -0.013 0.000 2.224 92 Q HA 0.122 4.462 4.340 -0.001 0.000 0.203 92 Q C 2.446 178.441 176.000 -0.009 0.000 0.970 92 Q CA 1.088 56.889 55.803 -0.003 0.000 0.865 92 Q CB -0.441 28.302 28.738 0.009 0.000 0.922 92 Q HN 0.909 nan 8.270 nan 0.000 0.445 93 I N -4.276 116.264 120.570 -0.050 0.000 3.793 93 I HA 0.354 4.524 4.170 -0.001 0.000 0.315 93 I C 0.870 176.882 176.117 -0.175 0.000 1.275 93 I CA 0.635 61.854 61.300 -0.135 0.000 1.214 93 I CB 0.005 37.867 38.000 -0.231 0.000 1.018 93 I HN 0.113 nan 8.210 nan 0.000 0.439 94 G N 1.464 110.210 108.800 -0.089 0.000 2.149 94 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.235 94 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.235 94 G C 0.214 175.068 174.900 -0.076 0.000 1.018 94 G CA 0.032 45.091 45.100 -0.067 0.000 0.728 94 G HN 0.584 nan 8.290 nan 0.000 0.508 95 C N 2.296 121.547 119.300 -0.082 0.000 2.576 95 C HA 0.759 5.219 4.460 -0.001 0.000 0.401 95 C C 1.262 176.228 174.990 -0.040 0.000 1.314 95 C CA 0.810 59.788 59.018 -0.067 0.000 1.855 95 C CB -0.675 27.024 27.740 -0.069 0.000 2.537 95 C HN 1.026 nan 8.230 nan 0.000 0.578 96 T N 4.558 119.094 114.554 -0.031 0.000 2.907 96 T HA 0.628 4.977 4.350 -0.001 0.000 0.290 96 T C -0.774 173.924 174.700 -0.003 0.000 1.066 96 T CA -0.847 61.242 62.100 -0.017 0.000 1.012 96 T CB 1.045 69.900 68.868 -0.021 0.000 1.184 96 T HN 0.583 nan 8.240 nan 0.000 0.522 97 L N 1.859 123.092 121.223 0.017 0.000 2.275 97 L HA 0.547 4.886 4.340 -0.001 0.000 0.288 97 L C -0.520 176.391 176.870 0.069 0.000 1.046 97 L CA -0.762 54.113 54.840 0.059 0.000 0.805 97 L CB 0.968 43.087 42.059 0.100 0.000 1.193 97 L HN 0.725 nan 8.230 nan 0.000 0.426 98 N N 3.561 122.318 118.700 0.094 0.000 2.295 98 N HA 0.752 5.491 4.740 -0.001 0.000 0.293 98 N C -1.132 174.481 175.510 0.172 0.000 1.040 98 N CA -0.493 52.581 53.050 0.039 0.000 0.840 98 N CB 2.029 40.513 38.487 -0.004 0.000 1.468 98 N HN 0.403 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.928 119.950 -0.037 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 -0.037 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574