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 1fg6_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRDLL 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 0.000 177.319 177.300 0.032 0.000 1.155 1 P CA 0.000 63.125 63.100 0.042 0.000 0.800 1 P CB 0.000 31.727 31.700 0.045 0.000 0.726 2 Q N 1.194 121.012 119.800 0.030 0.000 2.347 2 Q HA 0.597 4.937 4.340 -0.001 0.000 0.262 2 Q C -0.998 175.019 176.000 0.028 0.000 0.980 2 Q CA -0.634 55.185 55.803 0.026 0.000 0.867 2 Q CB 0.829 29.584 28.738 0.028 0.000 1.242 2 Q HN 0.395 nan 8.270 nan 0.000 0.453 3 I N 4.285 124.866 120.570 0.019 0.000 2.312 3 I HA 0.223 4.393 4.170 -0.001 0.000 0.290 3 I C 0.581 176.698 176.117 -0.001 0.000 1.008 3 I CA -0.670 60.641 61.300 0.018 0.000 1.226 3 I CB 1.528 39.535 38.000 0.011 0.000 1.371 3 I HN 0.658 nan 8.210 nan 0.000 0.468 4 T N 3.714 118.278 114.554 0.016 0.000 2.828 4 T HA 0.408 4.758 4.350 -0.001 0.000 0.290 4 T C 0.468 175.110 174.700 -0.096 0.000 1.019 4 T CA -0.571 61.498 62.100 -0.052 0.000 1.031 4 T CB 1.240 70.142 68.868 0.056 0.000 1.001 4 T HN 0.472 nan 8.240 nan 0.000 0.531 5 L N 0.537 121.595 121.223 -0.275 0.000 2.872 5 L HA 0.320 4.660 4.340 -0.001 0.000 0.245 5 L C 1.072 177.839 176.870 -0.173 0.000 1.211 5 L CA -0.556 54.159 54.840 -0.208 0.000 1.013 5 L CB -0.348 41.578 42.059 -0.222 0.000 1.326 5 L HN 0.784 nan 8.230 nan 0.000 0.525 6 W N 1.521 122.818 121.300 -0.005 0.000 2.425 6 W HA -0.088 4.571 4.660 -0.001 0.000 0.277 6 W C 1.302 177.817 176.519 -0.007 0.000 1.231 6 W CA 0.203 57.544 57.345 -0.006 0.000 1.248 6 W CB 0.157 29.615 29.460 -0.004 0.000 1.117 6 W HN 0.138 nan 8.180 nan 0.000 0.568 7 K N -0.506 120.010 120.400 0.193 0.000 2.433 7 K HA 0.534 4.853 4.320 -0.001 0.000 0.252 7 K C -0.413 176.221 176.600 0.056 0.000 1.015 7 K CA -1.050 55.304 56.287 0.111 0.000 0.860 7 K CB 0.989 33.549 32.500 0.100 0.000 1.359 7 K HN -0.283 nan 8.250 nan 0.000 0.452 8 R N 1.556 122.077 120.500 0.036 0.000 2.502 8 R HA 0.069 4.408 4.340 -0.001 0.000 0.292 8 R C -1.921 174.389 176.300 0.016 0.000 0.998 8 R CA -1.183 54.927 56.100 0.016 0.000 1.056 8 R CB -0.039 30.267 30.300 0.011 0.000 0.939 8 R HN 0.477 nan 8.270 nan 0.000 0.411 9 P HA 0.027 nan 4.420 nan 0.000 0.256 9 P C -0.727 176.577 177.300 0.006 0.000 1.688 9 P CA 0.318 63.422 63.100 0.006 0.000 1.162 9 P CB 0.187 31.883 31.700 -0.006 0.000 1.870 10 L N 3.748 124.978 121.223 0.012 0.000 2.325 10 L HA 0.573 4.913 4.340 -0.001 0.000 0.279 10 L C 0.824 177.702 176.870 0.012 0.000 1.054 10 L CA -0.956 53.889 54.840 0.010 0.000 0.804 10 L CB 1.704 43.769 42.059 0.010 0.000 1.200 10 L HN 0.141 nan 8.230 nan 0.000 0.436 11 V N -1.140 118.780 119.914 0.010 0.000 3.078 11 V HA 0.620 4.740 4.120 -0.001 0.000 0.311 11 V C -0.289 175.813 176.094 0.012 0.000 1.138 11 V CA -0.578 61.730 62.300 0.014 0.000 1.007 11 V CB 1.898 33.731 31.823 0.017 0.000 1.045 11 V HN 0.658 nan 8.190 nan 0.000 0.432 12 T N 4.562 119.125 114.554 0.014 0.000 2.799 12 T HA 0.725 5.075 4.350 -0.001 0.000 0.286 12 T C -0.033 174.675 174.700 0.013 0.000 0.973 12 T CA -0.069 62.038 62.100 0.011 0.000 1.035 12 T CB 0.710 69.584 68.868 0.010 0.000 0.932 12 T HN 0.928 nan 8.240 nan 0.000 0.469 13 I N -0.214 120.361 120.570 0.008 0.000 3.067 13 I HA 0.773 4.943 4.170 -0.001 0.000 0.312 13 I C -0.657 175.461 176.117 0.003 0.000 1.073 13 I CA -1.319 59.986 61.300 0.009 0.000 1.016 13 I CB 2.210 40.213 38.000 0.006 0.000 1.227 13 I HN 0.355 nan 8.210 nan 0.000 0.456 14 K N 4.050 124.452 120.400 0.003 0.000 2.535 14 K HA 0.623 4.942 4.320 -0.001 0.000 0.253 14 K C -1.870 174.725 176.600 -0.008 0.000 0.953 14 K CA -0.594 55.691 56.287 -0.003 0.000 0.863 14 K CB 1.912 34.412 32.500 -0.001 0.000 1.111 14 K HN 0.797 nan 8.250 nan 0.000 0.431 15 I N 2.801 123.361 120.570 -0.017 0.000 2.569 15 I HA 0.384 4.554 4.170 -0.001 0.000 0.290 15 I C 0.443 176.536 176.117 -0.040 0.000 1.088 15 I CA 0.085 61.368 61.300 -0.028 0.000 1.047 15 I CB 1.689 39.670 38.000 -0.032 0.000 1.237 15 I HN 0.892 nan 8.210 nan 0.000 0.421 16 G N 4.593 113.365 108.800 -0.046 0.000 2.225 16 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.267 16 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.267 16 G C 1.031 175.909 174.900 -0.037 0.000 1.024 16 G CA 0.436 45.503 45.100 -0.054 0.000 0.784 16 G HN 2.042 nan 8.290 nan 0.000 0.507 17 G N -2.055 106.729 108.800 -0.026 0.000 2.184 17 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.264 17 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.264 17 G C 0.202 175.091 174.900 -0.018 0.000 0.975 17 G CA 1.156 46.244 45.100 -0.019 0.000 0.642 17 G HN 1.202 nan 8.290 nan 0.000 0.536 18 Q N -0.493 119.294 119.800 -0.022 0.000 2.282 18 Q HA 0.695 5.034 4.340 -0.001 0.000 0.260 18 Q C 0.150 176.141 176.000 -0.016 0.000 0.964 18 Q CA -0.732 55.059 55.803 -0.020 0.000 0.880 18 Q CB 1.841 30.563 28.738 -0.026 0.000 1.286 18 Q HN 0.335 nan 8.270 nan 0.000 0.445 19 L N 2.776 123.992 121.223 -0.012 0.000 2.290 19 L HA 0.434 4.774 4.340 -0.001 0.000 0.284 19 L C -0.178 176.687 176.870 -0.009 0.000 1.078 19 L CA -0.051 54.784 54.840 -0.008 0.000 0.815 19 L CB 0.497 42.553 42.059 -0.005 0.000 1.162 19 L HN 0.423 nan 8.230 nan 0.000 0.435 20 K N 2.660 123.056 120.400 -0.007 0.000 2.469 20 K HA 0.351 4.670 4.320 -0.001 0.000 0.254 20 K C -1.086 175.511 176.600 -0.004 0.000 0.939 20 K CA -0.849 55.433 56.287 -0.008 0.000 0.812 20 K CB 2.888 35.380 32.500 -0.012 0.000 1.301 20 K HN 0.463 nan 8.250 nan 0.000 0.433 21 E N 1.452 121.650 120.200 -0.003 0.000 2.283 21 E HA 0.509 4.858 4.350 -0.001 0.000 0.278 21 E C -1.419 175.180 176.600 -0.002 0.000 1.027 21 E CA -0.468 55.932 56.400 -0.000 0.000 0.843 21 E CB 1.193 30.893 29.700 0.000 0.000 1.062 21 E HN 0.631 nan 8.360 nan 0.000 0.401 22 A N 3.966 126.786 122.820 -0.000 0.000 2.556 22 A HA 0.513 4.832 4.320 -0.001 0.000 0.294 22 A C -1.740 175.843 177.584 -0.002 0.000 1.091 22 A CA -0.796 51.239 52.037 -0.002 0.000 0.704 22 A CB 1.396 20.395 19.000 -0.002 0.000 1.300 22 A HN 0.562 nan 8.150 nan 0.000 0.406 23 L N 1.436 122.657 121.223 -0.005 0.000 2.282 23 L HA 0.553 4.893 4.340 -0.001 0.000 0.288 23 L C -0.803 176.062 176.870 -0.009 0.000 1.033 23 L CA -0.276 54.560 54.840 -0.006 0.000 0.807 23 L CB 0.769 42.823 42.059 -0.009 0.000 1.209 23 L HN 0.585 nan 8.230 nan 0.000 0.423 24 L N 5.072 126.289 121.223 -0.009 0.000 2.407 24 L HA 0.243 4.583 4.340 -0.001 0.000 0.282 24 L C -0.405 176.455 176.870 -0.017 0.000 1.110 24 L CA 0.021 54.853 54.840 -0.013 0.000 0.863 24 L CB 0.154 42.206 42.059 -0.013 0.000 1.207 24 L HN 0.596 nan 8.230 nan 0.000 0.454 25 D N 1.969 122.359 120.400 -0.017 0.000 2.464 25 D HA 0.105 4.744 4.640 -0.001 0.000 0.243 25 D C 1.244 177.532 176.300 -0.020 0.000 1.104 25 D CA -0.387 53.600 54.000 -0.020 0.000 0.883 25 D CB 1.390 42.178 40.800 -0.020 0.000 1.050 25 D HN 0.564 nan 8.370 nan 0.000 0.524 26 T N -0.257 114.284 114.554 -0.022 0.000 3.007 26 T HA 0.003 4.352 4.350 -0.001 0.000 0.270 26 T C 1.627 176.316 174.700 -0.019 0.000 1.107 26 T CA 0.626 62.715 62.100 -0.018 0.000 1.118 26 T CB 0.065 68.923 68.868 -0.017 0.000 0.889 26 T HN 0.301 nan 8.240 nan 0.000 0.506 27 G N 0.459 109.244 108.800 -0.024 0.000 3.141 27 G HA2 0.536 4.496 3.960 -0.001 0.000 0.218 27 G HA3 0.536 4.496 3.960 -0.001 0.000 0.218 27 G C 0.305 175.190 174.900 -0.025 0.000 1.170 27 G CA -0.025 45.059 45.100 -0.026 0.000 0.769 27 G HN 0.802 nan 8.290 nan 0.000 0.546 28 A N 0.239 123.046 122.820 -0.021 0.000 2.287 28 A HA 0.558 4.877 4.320 -0.001 0.000 0.317 28 A C 0.554 178.132 177.584 -0.010 0.000 1.220 28 A CA -0.505 51.521 52.037 -0.018 0.000 0.835 28 A CB 1.074 20.063 19.000 -0.018 0.000 1.180 28 A HN 0.020 nan 8.150 nan 0.000 0.500 29 D N 0.895 121.291 120.400 -0.006 0.000 2.117 29 D HA -0.051 4.589 4.640 -0.001 0.000 0.198 29 D C 0.076 176.380 176.300 0.006 0.000 0.982 29 D CA 1.629 55.630 54.000 0.002 0.000 0.828 29 D CB 0.252 41.057 40.800 0.007 0.000 0.967 29 D HN 0.647 nan 8.370 nan 0.000 0.464 30 D N -0.668 119.736 120.400 0.008 0.000 2.414 30 D HA 0.256 4.895 4.640 -0.001 0.000 0.241 30 D C -0.332 175.974 176.300 0.011 0.000 1.008 30 D CA -0.342 53.666 54.000 0.014 0.000 1.001 30 D CB 1.374 42.189 40.800 0.024 0.000 1.277 30 D HN -0.251 nan 8.370 nan 0.000 0.538 31 T N 0.546 115.110 114.554 0.017 0.000 2.771 31 T HA 0.426 4.775 4.350 -0.001 0.000 0.291 31 T C -0.122 174.589 174.700 0.019 0.000 0.954 31 T CA -0.462 61.646 62.100 0.013 0.000 1.045 31 T CB 0.799 69.676 68.868 0.015 0.000 0.917 31 T HN 0.041 nan 8.240 nan 0.000 0.484 32 V N 5.527 125.447 119.914 0.010 0.000 2.483 32 V HA 0.505 4.625 4.120 -0.001 0.000 0.297 32 V C -0.500 175.596 176.094 0.003 0.000 1.027 32 V CA -0.941 61.365 62.300 0.011 0.000 0.855 32 V CB 1.505 33.330 31.823 0.004 0.000 0.995 32 V HN 0.713 nan 8.190 nan 0.000 0.424 33 I N 3.461 124.032 120.570 0.003 0.000 2.603 33 I HA 0.428 4.597 4.170 -0.001 0.000 0.300 33 I C 0.634 176.743 176.117 -0.015 0.000 1.017 33 I CA -0.703 60.591 61.300 -0.009 0.000 1.098 33 I CB 2.131 40.121 38.000 -0.016 0.000 1.279 33 I HN 0.872 nan 8.210 nan 0.000 0.437 34 E N 4.418 124.607 120.200 -0.019 0.000 2.422 34 E HA 0.030 4.379 4.350 -0.001 0.000 0.260 34 E C -0.539 176.042 176.600 -0.031 0.000 1.108 34 E CA -0.529 55.858 56.400 -0.022 0.000 0.943 34 E CB 0.575 30.263 29.700 -0.020 0.000 0.961 34 E HN 0.312 nan 8.360 nan 0.000 0.443 35 E N 1.719 121.899 120.200 -0.033 0.000 2.765 35 E HA -0.059 4.290 4.350 -0.001 0.000 0.256 35 E C 0.116 176.686 176.600 -0.050 0.000 0.935 35 E CA 0.984 57.357 56.400 -0.044 0.000 0.954 35 E CB -0.008 29.667 29.700 -0.041 0.000 0.908 35 E HN 0.535 nan 8.360 nan 0.000 0.500 36 M N -0.529 119.031 119.600 -0.067 0.000 2.732 36 M HA 0.335 4.814 4.480 -0.001 0.000 0.272 36 M C -0.809 175.422 176.300 -0.114 0.000 1.203 36 M CA -0.883 54.370 55.300 -0.079 0.000 0.841 36 M CB 1.909 34.460 32.600 -0.082 0.000 1.685 36 M HN 0.095 nan 8.290 nan 0.000 0.492 37 S N 1.108 116.741 115.700 -0.111 0.000 2.525 37 S HA 0.812 5.282 4.470 -0.001 0.000 0.278 37 S C -1.051 173.412 174.600 -0.227 0.000 1.234 37 S CA -0.607 57.514 58.200 -0.131 0.000 1.058 37 S CB 0.426 63.587 63.200 -0.065 0.000 0.983 37 S HN 0.605 nan 8.310 nan 0.000 0.495 38 L N 5.601 126.588 121.223 -0.393 0.000 2.388 38 L HA 0.587 4.927 4.340 -0.001 0.000 0.264 38 L C -2.017 174.683 176.870 -0.283 0.000 0.998 38 L CA -2.130 52.397 54.840 -0.522 0.000 0.817 38 L CB 2.480 43.871 42.059 -1.113 0.000 1.338 38 L HN 0.564 nan 8.230 nan 0.000 0.414 39 P HA 0.357 nan 4.420 nan 0.000 0.274 39 P C 0.013 177.420 177.300 0.179 0.000 1.237 39 P CA 0.279 63.406 63.100 0.045 0.000 0.793 39 P CB 1.231 32.946 31.700 0.024 0.000 0.977 40 G N 0.779 109.701 108.800 0.202 0.000 2.728 40 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.294 40 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.294 40 G C -0.579 174.499 174.900 0.297 0.000 1.342 40 G CA -0.804 44.429 45.100 0.222 0.000 0.866 40 G HN 0.710 nan 8.290 nan 0.000 0.534 41 R N -0.223 120.373 120.500 0.159 0.000 2.582 41 R HA 0.498 4.838 4.340 -0.001 0.000 0.271 41 R C 0.355 176.662 176.300 0.011 0.000 1.078 41 R CA 0.490 56.602 56.100 0.020 0.000 1.127 41 R CB 0.811 31.065 30.300 -0.076 0.000 1.038 41 R HN 0.767 nan 8.270 nan 0.000 0.500 42 W N 0.524 121.683 121.300 -0.235 0.000 3.047 42 W HA 0.518 5.179 4.660 0.001 0.000 0.341 42 W C -1.361 175.007 176.519 -0.253 0.000 1.225 42 W CA -1.073 56.003 57.345 -0.448 0.000 1.150 42 W CB 0.812 29.657 29.460 -1.025 0.000 1.470 42 W HN 0.443 nan 8.180 nan 0.000 0.578 43 K N 1.218 121.680 120.400 0.104 0.000 2.464 43 K HA 0.536 4.856 4.320 -0.001 0.000 0.253 43 K C -2.889 173.877 176.600 0.276 0.000 0.933 43 K CA -1.837 54.480 56.287 0.048 0.000 0.801 43 K CB 2.744 35.227 32.500 -0.028 0.000 1.271 43 K HN 0.004 nan 8.250 nan 0.000 0.430 44 P HA 0.079 nan 4.420 nan 0.000 0.271 44 P C -1.240 176.133 177.300 0.122 0.000 1.218 44 P CA -0.159 63.091 63.100 0.251 0.000 0.780 44 P CB 0.954 32.792 31.700 0.230 0.000 0.901 45 K N 2.024 122.483 120.400 0.097 0.000 2.532 45 K HA 0.514 4.834 4.320 -0.001 0.000 0.265 45 K C -1.112 175.538 176.600 0.083 0.000 0.948 45 K CA -0.760 55.573 56.287 0.077 0.000 0.842 45 K CB 1.607 34.151 32.500 0.073 0.000 1.392 45 K HN 0.315 nan 8.250 nan 0.000 0.436 46 M N 5.262 124.921 119.600 0.097 0.000 2.227 46 M HA 0.427 4.907 4.480 -0.001 0.000 0.335 46 M C -0.488 175.967 176.300 0.259 0.000 1.053 46 M CA -0.721 54.674 55.300 0.158 0.000 0.973 46 M CB 0.978 33.629 32.600 0.085 0.000 1.623 46 M HN 0.581 nan 8.290 nan 0.000 0.434 47 I N -0.028 120.701 120.570 0.264 0.000 2.569 47 I HA 1.000 5.170 4.170 -0.001 0.000 0.296 47 I C -0.057 176.047 176.117 -0.023 0.000 1.028 47 I CA -0.746 60.651 61.300 0.162 0.000 1.082 47 I CB 2.210 40.243 38.000 0.055 0.000 1.264 47 I HN 0.626 nan 8.210 nan 0.000 0.429 48 G N 2.215 110.783 108.800 -0.386 0.000 2.630 48 G HA2 0.878 4.838 3.960 -0.001 0.000 0.296 48 G HA3 0.878 4.838 3.960 -0.001 0.000 0.296 48 G C -0.708 173.886 174.900 -0.509 0.000 1.285 48 G CA -0.555 43.939 45.100 -1.011 0.000 0.958 48 G HN 1.166 nan 8.290 nan 0.000 0.479 49 G N -1.161 107.362 108.800 -0.460 0.000 2.393 49 G HA2 0.373 4.332 3.960 -0.001 0.000 0.264 49 G HA3 0.373 4.332 3.960 -0.001 0.000 0.264 49 G C -1.028 173.756 174.900 -0.193 0.000 1.221 49 G CA -0.822 44.131 45.100 -0.244 0.000 0.912 49 G HN 0.605 nan 8.290 nan 0.000 0.483 50 I N 2.156 122.655 120.570 -0.119 0.000 2.668 50 I HA 0.315 4.484 4.170 -0.001 0.000 0.285 50 I C 1.748 177.818 176.117 -0.078 0.000 1.168 50 I CA 2.235 63.486 61.300 -0.082 0.000 1.424 50 I CB -0.090 37.876 38.000 -0.056 0.000 1.377 50 I HN 1.763 nan 8.210 nan 0.000 0.560 51 G N 4.111 112.876 108.800 -0.058 0.000 2.213 51 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.236 51 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.236 51 G C 0.606 175.488 174.900 -0.030 0.000 0.991 51 G CA 0.049 45.127 45.100 -0.037 0.000 0.629 51 G HN 1.614 nan 8.290 nan 0.000 0.517 52 G N -1.221 107.527 108.800 -0.087 0.000 2.337 52 G HA2 0.386 4.346 3.960 -0.001 0.000 0.197 52 G HA3 0.386 4.346 3.960 -0.001 0.000 0.197 52 G C -0.508 174.250 174.900 -0.238 0.000 1.238 52 G CA -0.105 44.962 45.100 -0.055 0.000 1.119 52 G HN 1.136 nan 8.290 nan 0.000 0.514 53 F N 0.829 120.779 119.950 0.001 0.000 2.523 53 F HA 0.838 5.365 4.527 -0.001 0.000 0.329 53 F C 0.923 176.723 175.800 0.001 0.000 1.061 53 F CA -0.456 57.545 58.000 0.002 0.000 0.967 53 F CB 1.886 40.889 39.000 0.004 0.000 1.218 53 F HN 0.658 nan 8.300 nan 0.000 0.480 54 I N -0.831 119.849 120.570 0.185 0.000 2.769 54 I HA 0.563 4.733 4.170 -0.001 0.000 0.298 54 I C -1.206 174.976 176.117 0.109 0.000 1.128 54 I CA -1.110 60.254 61.300 0.107 0.000 1.031 54 I CB 2.264 40.291 38.000 0.046 0.000 1.235 54 I HN 0.459 nan 8.210 nan 0.000 0.423 55 K N 4.527 124.970 120.400 0.072 0.000 2.201 55 K HA 0.674 4.994 4.320 -0.001 0.000 0.278 55 K C -0.731 175.884 176.600 0.026 0.000 1.027 55 K CA -0.587 55.734 56.287 0.057 0.000 0.909 55 K CB 1.463 33.990 32.500 0.045 0.000 1.062 55 K HN 0.672 nan 8.250 nan 0.000 0.465 56 V N 0.794 120.723 119.914 0.025 0.000 3.126 56 V HA 0.637 4.756 4.120 -0.001 0.000 0.314 56 V C -0.929 175.144 176.094 -0.035 0.000 1.138 56 V CA -1.252 61.042 62.300 -0.010 0.000 1.034 56 V CB 1.814 33.647 31.823 0.016 0.000 1.075 56 V HN 0.745 nan 8.190 nan 0.000 0.442 57 R N 1.497 121.928 120.500 -0.115 0.000 2.338 57 R HA 0.475 4.815 4.340 -0.001 0.000 0.317 57 R C -0.734 175.514 176.300 -0.088 0.000 0.968 57 R CA -0.449 55.515 56.100 -0.225 0.000 0.849 57 R CB 1.855 31.702 30.300 -0.755 0.000 1.128 57 R HN 0.891 nan 8.270 nan 0.000 0.448 58 Q N 3.538 123.328 119.800 -0.018 0.000 2.303 58 Q HA 0.209 4.548 4.340 -0.001 0.000 0.257 58 Q C -1.441 174.521 176.000 -0.064 0.000 0.941 58 Q CA -0.398 55.418 55.803 0.021 0.000 0.931 58 Q CB 0.737 29.510 28.738 0.058 0.000 1.215 58 Q HN 0.520 nan 8.270 nan 0.000 0.437 59 Y N 2.328 122.699 120.300 0.119 0.000 2.352 59 Y HA 0.320 4.869 4.550 -0.001 0.000 0.339 59 Y C -0.171 175.775 175.900 0.077 0.000 0.992 59 Y CA -0.814 57.357 58.100 0.118 0.000 1.100 59 Y CB 1.591 40.105 38.460 0.089 0.000 1.192 59 Y HN 0.597 nan 8.280 nan 0.000 0.458 60 D N 1.709 122.233 120.400 0.206 0.000 2.332 60 D HA 0.198 4.837 4.640 -0.001 0.000 0.252 60 D C -0.413 175.956 176.300 0.116 0.000 1.050 60 D CA -0.400 53.676 54.000 0.128 0.000 0.970 60 D CB 1.142 41.992 40.800 0.084 0.000 1.141 60 D HN 0.580 nan 8.370 nan 0.000 0.485 61 Q N -0.262 119.586 119.800 0.080 0.000 2.435 61 Q HA -0.170 4.170 4.340 -0.001 0.000 0.312 61 Q C -0.551 175.484 176.000 0.058 0.000 1.333 61 Q CA 0.389 56.229 55.803 0.061 0.000 0.883 61 Q CB -0.911 27.860 28.738 0.053 0.000 1.170 61 Q HN 0.326 nan 8.270 nan 0.000 0.443 62 I N 1.217 121.822 120.570 0.058 0.000 2.331 62 I HA 0.330 4.499 4.170 -0.001 0.000 0.292 62 I C 0.787 176.918 176.117 0.024 0.000 0.998 62 I CA -0.636 60.686 61.300 0.036 0.000 1.267 62 I CB 1.100 39.119 38.000 0.031 0.000 1.386 62 I HN 0.189 nan 8.210 nan 0.000 0.476 63 I N 7.039 127.618 120.570 0.014 0.000 2.395 63 I HA 0.348 4.518 4.170 -0.001 0.000 0.289 63 I C 0.085 176.207 176.117 0.008 0.000 1.023 63 I CA -0.137 61.171 61.300 0.014 0.000 1.350 63 I CB 0.881 38.889 38.000 0.013 0.000 1.409 63 I HN 0.312 nan 8.210 nan 0.000 0.507 64 I N 5.820 126.398 120.570 0.014 0.000 2.545 64 I HA 0.307 4.477 4.170 -0.001 0.000 0.292 64 I C -0.411 175.720 176.117 0.024 0.000 1.040 64 I CA -0.706 60.601 61.300 0.012 0.000 1.068 64 I CB 2.193 40.199 38.000 0.010 0.000 1.251 64 I HN 0.557 nan 8.210 nan 0.000 0.424 65 E N 6.249 126.463 120.200 0.023 0.000 2.174 65 E HA 0.551 4.901 4.350 -0.001 0.000 0.282 65 E C -0.906 175.721 176.600 0.044 0.000 0.992 65 E CA -0.429 55.992 56.400 0.036 0.000 0.803 65 E CB 2.744 32.457 29.700 0.022 0.000 1.090 65 E HN 0.398 nan 8.360 nan 0.000 0.396 66 I N 1.479 122.096 120.570 0.078 0.000 2.534 66 I HA 0.374 4.543 4.170 -0.001 0.000 0.286 66 I C -0.565 175.659 176.117 0.179 0.000 1.094 66 I CA -0.211 61.140 61.300 0.085 0.000 1.055 66 I CB 1.003 39.030 38.000 0.046 0.000 1.225 66 I HN 0.736 nan 8.210 nan 0.000 0.435 67 A N 4.576 127.478 122.820 0.138 0.000 2.791 67 A HA -0.027 4.293 4.320 -0.001 0.000 0.292 67 A C 1.500 179.159 177.584 0.125 0.000 1.487 67 A CA 1.300 53.441 52.037 0.172 0.000 0.760 67 A CB -2.147 16.995 19.000 0.236 0.000 1.031 67 A HN 2.424 nan 8.150 nan 0.000 0.503 68 G N -2.244 106.567 108.800 0.017 0.000 2.304 68 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.252 68 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.252 68 G C 0.058 174.859 174.900 -0.166 0.000 1.014 68 G CA 1.215 46.244 45.100 -0.117 0.000 0.619 68 G HN 1.864 nan 8.290 nan 0.000 0.525 69 H N 0.203 119.275 119.070 0.002 0.000 2.562 69 H HA 0.637 5.193 4.556 -0.001 0.000 0.352 69 H C 0.366 175.695 175.328 0.002 0.000 1.125 69 H CA 0.146 56.196 56.048 0.003 0.000 1.379 69 H CB 1.166 30.930 29.762 0.003 0.000 1.464 69 H HN 0.192 nan 8.280 nan 0.000 0.563 70 K N 2.027 122.496 120.400 0.116 0.000 2.478 70 K HA 0.570 4.889 4.320 -0.001 0.000 0.236 70 K C -0.963 175.674 176.600 0.061 0.000 1.021 70 K CA -0.497 55.829 56.287 0.066 0.000 1.010 70 K CB 0.418 32.940 32.500 0.036 0.000 1.331 70 K HN 0.765 nan 8.250 nan 0.000 0.470 71 A N 3.740 126.593 122.820 0.056 0.000 2.279 71 A HA 0.629 4.948 4.320 -0.001 0.000 0.303 71 A C -0.744 176.857 177.584 0.027 0.000 1.108 71 A CA -0.753 51.306 52.037 0.037 0.000 0.830 71 A CB 0.592 19.605 19.000 0.023 0.000 1.106 71 A HN 0.796 nan 8.150 nan 0.000 0.493 72 I N 0.001 120.586 120.570 0.024 0.000 2.686 72 I HA 0.712 4.881 4.170 -0.001 0.000 0.295 72 I C 0.115 176.247 176.117 0.026 0.000 1.114 72 I CA 0.229 61.544 61.300 0.025 0.000 1.038 72 I CB 2.105 40.121 38.000 0.026 0.000 1.238 72 I HN 1.040 nan 8.210 nan 0.000 0.420 73 G N 3.590 112.410 108.800 0.033 0.000 2.335 73 G HA2 0.177 4.136 3.960 -0.001 0.000 0.291 73 G HA3 0.177 4.136 3.960 -0.001 0.000 0.291 73 G C -1.321 173.611 174.900 0.053 0.000 1.261 73 G CA -0.578 44.544 45.100 0.038 0.000 0.871 73 G HN 0.462 nan 8.290 nan 0.000 0.491 74 T N 0.363 114.951 114.554 0.056 0.000 2.851 74 T HA 0.528 4.878 4.350 -0.001 0.000 0.298 74 T C -0.189 174.558 174.700 0.077 0.000 0.977 74 T CA 0.055 62.202 62.100 0.077 0.000 1.126 74 T CB 1.238 70.146 68.868 0.067 0.000 0.916 74 T HN 0.669 nan 8.240 nan 0.000 0.529 75 V N 5.037 125.018 119.914 0.112 0.000 2.588 75 V HA 0.448 4.567 4.120 -0.001 0.000 0.304 75 V C -0.307 175.876 176.094 0.149 0.000 1.042 75 V CA -0.921 61.439 62.300 0.099 0.000 0.877 75 V CB 1.751 33.615 31.823 0.068 0.000 0.996 75 V HN 0.710 nan 8.190 nan 0.000 0.425 76 L N 4.826 126.110 121.223 0.101 0.000 2.309 76 L HA 0.712 5.052 4.340 -0.001 0.000 0.282 76 L C -0.669 176.249 176.870 0.081 0.000 1.036 76 L CA -0.801 54.099 54.840 0.099 0.000 0.806 76 L CB 1.798 43.893 42.059 0.060 0.000 1.220 76 L HN 0.336 nan 8.230 nan 0.000 0.429 77 V N 1.975 121.943 119.914 0.090 0.000 2.448 77 V HA 0.935 5.055 4.120 -0.001 0.000 0.295 77 V C 0.347 176.433 176.094 -0.013 0.000 1.025 77 V CA -0.236 62.087 62.300 0.039 0.000 0.859 77 V CB 1.346 33.208 31.823 0.064 0.000 0.988 77 V HN 1.013 nan 8.190 nan 0.000 0.431 78 G N 4.715 113.503 108.800 -0.021 0.000 2.427 78 G HA2 0.456 4.416 3.960 -0.001 0.000 0.306 78 G HA3 0.456 4.416 3.960 -0.001 0.000 0.306 78 G C -3.035 171.852 174.900 -0.022 0.000 1.280 78 G CA -0.496 44.586 45.100 -0.031 0.000 0.837 78 G HN 0.389 nan 8.290 nan 0.000 0.482 79 P HA 0.150 nan 4.420 nan 0.000 0.238 79 P C 0.283 177.578 177.300 -0.009 0.000 1.714 79 P CA 0.391 63.483 63.100 -0.012 0.000 0.908 79 P CB -0.321 31.375 31.700 -0.007 0.000 1.893 80 T N 2.066 116.614 114.554 -0.011 0.000 2.869 80 T HA 0.238 4.588 4.350 -0.001 0.000 0.295 80 T C -0.863 173.829 174.700 -0.012 0.000 0.987 80 T CA -1.713 60.380 62.100 -0.012 0.000 1.109 80 T CB 0.628 69.489 68.868 -0.012 0.000 0.932 80 T HN 0.102 nan 8.240 nan 0.000 0.518 81 P HA 0.114 nan 4.420 nan 0.000 0.229 81 P C -0.272 177.021 177.300 -0.012 0.000 1.160 81 P CA 0.340 63.433 63.100 -0.012 0.000 0.777 81 P CB 0.253 31.946 31.700 -0.012 0.000 0.814 82 V N 0.595 120.501 119.914 -0.013 0.000 2.888 82 V HA 0.261 4.381 4.120 -0.001 0.000 0.309 82 V C -0.340 175.747 176.094 -0.012 0.000 1.114 82 V CA -1.024 61.269 62.300 -0.012 0.000 0.940 82 V CB 2.015 33.831 31.823 -0.012 0.000 1.021 82 V HN -0.096 nan 8.190 nan 0.000 0.426 83 N N 3.524 122.218 118.700 -0.010 0.000 2.442 83 N HA 0.476 5.216 4.740 -0.001 0.000 0.265 83 N C -0.768 174.736 175.510 -0.009 0.000 1.138 83 N CA 0.133 53.177 53.050 -0.009 0.000 0.956 83 N CB 1.259 39.741 38.487 -0.009 0.000 1.067 83 N HN 0.574 nan 8.380 nan 0.000 0.474 84 I N 3.155 123.720 120.570 -0.008 0.000 2.406 84 I HA 0.299 4.469 4.170 -0.001 0.000 0.290 84 I C -0.133 175.981 176.117 -0.006 0.000 0.999 84 I CA -0.717 60.578 61.300 -0.009 0.000 1.124 84 I CB 1.657 39.650 38.000 -0.012 0.000 1.289 84 I HN 0.164 nan 8.210 nan 0.000 0.441 85 I N 5.585 126.151 120.570 -0.007 0.000 2.307 85 I HA 0.352 4.521 4.170 -0.001 0.000 0.289 85 I C 0.823 176.935 176.117 -0.009 0.000 1.021 85 I CA 0.073 61.369 61.300 -0.006 0.000 1.224 85 I CB 0.619 38.615 38.000 -0.008 0.000 1.376 85 I HN 0.623 nan 8.210 nan 0.000 0.470 86 G N 5.807 114.604 108.800 -0.005 0.000 2.532 86 G HA2 0.370 4.330 3.960 -0.001 0.000 0.291 86 G HA3 0.370 4.330 3.960 -0.001 0.000 0.291 86 G C 0.902 175.798 174.900 -0.007 0.000 1.349 86 G CA -0.491 44.605 45.100 -0.006 0.000 1.038 86 G HN 0.564 nan 8.290 nan 0.000 0.518 87 R N -0.192 120.304 120.500 -0.006 0.000 2.120 87 R HA -0.105 4.235 4.340 -0.001 0.000 0.234 87 R C 2.223 178.520 176.300 -0.004 0.000 1.123 87 R CA 1.574 57.670 56.100 -0.007 0.000 0.975 87 R CB -0.158 30.139 30.300 -0.004 0.000 0.866 87 R HN 0.735 nan 8.270 nan 0.000 0.446 88 D N 0.559 120.960 120.400 0.002 0.000 2.158 88 D HA -0.197 4.443 4.640 -0.001 0.000 0.197 88 D C 1.519 177.821 176.300 0.002 0.000 0.995 88 D CA 1.252 55.255 54.000 0.006 0.000 0.846 88 D CB -0.071 40.737 40.800 0.014 0.000 0.941 88 D HN 0.151 nan 8.370 nan 0.000 0.456 89 L N -0.315 120.907 121.223 -0.002 0.000 2.425 89 L HA 0.240 4.580 4.340 -0.001 0.000 0.215 89 L C 2.571 179.426 176.870 -0.026 0.000 1.065 89 L CA 0.231 55.066 54.840 -0.008 0.000 0.842 89 L CB -0.913 41.144 42.059 -0.003 0.000 1.033 89 L HN 0.075 nan 8.230 nan 0.000 0.474 90 L N 0.164 121.370 121.223 -0.027 0.000 2.131 90 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 90 L C 2.588 179.429 176.870 -0.047 0.000 1.092 90 L CA 1.813 56.628 54.840 -0.042 0.000 0.759 90 L CB -0.726 41.314 42.059 -0.032 0.000 0.903 90 L HN 0.415 nan 8.230 nan 0.000 0.435 91 T N -3.759 110.776 114.554 -0.030 0.000 2.746 91 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 91 T C 1.830 176.510 174.700 -0.033 0.000 1.039 91 T CA 0.735 62.819 62.100 -0.026 0.000 1.142 91 T CB -0.237 68.623 68.868 -0.013 0.000 0.866 91 T HN 0.224 nan 8.240 nan 0.000 0.444 92 Q N 1.498 121.279 119.800 -0.031 0.000 2.170 92 Q HA 0.041 4.380 4.340 -0.001 0.000 0.203 92 Q C 2.410 178.376 176.000 -0.057 0.000 0.976 92 Q CA 1.268 57.054 55.803 -0.028 0.000 0.858 92 Q CB -0.541 28.190 28.738 -0.012 0.000 0.907 92 Q HN 0.914 nan 8.270 nan 0.000 0.433 93 I N -4.153 116.345 120.570 -0.119 0.000 3.875 93 I HA 0.369 4.538 4.170 -0.001 0.000 0.329 93 I C 0.788 176.776 176.117 -0.214 0.000 1.295 93 I CA 0.495 61.634 61.300 -0.268 0.000 1.129 93 I CB -0.161 37.562 38.000 -0.463 0.000 1.008 93 I HN 0.110 nan 8.210 nan 0.000 0.413 94 G N 1.933 110.670 108.800 -0.105 0.000 2.198 94 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.257 94 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.257 94 G C 0.334 175.197 174.900 -0.061 0.000 1.042 94 G CA 0.085 45.146 45.100 -0.064 0.000 0.791 94 G HN 0.946 nan 8.290 nan 0.000 0.502 95 A N 0.156 122.934 122.820 -0.069 0.000 2.409 95 A HA 0.812 5.131 4.320 -0.001 0.000 0.262 95 A C 0.814 178.382 177.584 -0.027 0.000 1.113 95 A CA 1.089 53.096 52.037 -0.050 0.000 0.790 95 A CB 0.514 19.482 19.000 -0.054 0.000 1.046 95 A HN 1.934 nan 8.150 nan 0.000 0.496 96 T N 0.208 114.753 114.554 -0.015 0.000 2.896 96 T HA 0.650 4.999 4.350 -0.001 0.000 0.297 96 T C -0.596 174.112 174.700 0.013 0.000 1.108 96 T CA -0.721 61.377 62.100 -0.003 0.000 1.004 96 T CB 0.856 69.720 68.868 -0.007 0.000 1.159 96 T HN 0.432 nan 8.240 nan 0.000 0.499 97 L N 2.356 123.601 121.223 0.036 0.000 2.289 97 L HA 0.548 4.888 4.340 -0.001 0.000 0.285 97 L C 0.026 176.960 176.870 0.107 0.000 1.049 97 L CA -0.775 54.114 54.840 0.082 0.000 0.804 97 L CB 0.922 43.053 42.059 0.119 0.000 1.195 97 L HN 0.691 nan 8.230 nan 0.000 0.428 98 N N 4.139 122.918 118.700 0.132 0.000 2.249 98 N HA 0.659 5.398 4.740 -0.001 0.000 0.296 98 N C -1.221 174.413 175.510 0.206 0.000 1.051 98 N CA -0.318 52.776 53.050 0.073 0.000 0.815 98 N CB 2.837 41.330 38.487 0.011 0.000 1.487 98 N HN 0.392 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.931 119.950 -0.032 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574