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 1b6l_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.718 31.700 0.031 0.000 0.726 2 Q N 0.874 120.685 119.800 0.018 0.000 2.325 2 Q HA 0.655 4.979 4.340 -0.026 0.000 0.262 2 Q C -1.008 175.008 176.000 0.027 0.000 0.968 2 Q CA -0.581 55.234 55.803 0.019 0.000 0.877 2 Q CB 0.815 29.570 28.738 0.028 0.000 1.253 2 Q HN 0.376 nan 8.270 nan 0.000 0.448 3 I N 3.940 124.521 120.570 0.018 0.000 2.362 3 I HA 0.285 4.440 4.170 -0.026 0.000 0.289 3 I C 0.430 176.559 176.117 0.020 0.000 0.994 3 I CA -0.778 60.536 61.300 0.023 0.000 1.158 3 I CB 1.813 39.817 38.000 0.007 0.000 1.315 3 I HN 0.673 nan 8.210 nan 0.000 0.451 4 T N 3.541 118.127 114.554 0.053 0.000 2.816 4 T HA 0.467 4.802 4.350 -0.026 0.000 0.282 4 T C 0.465 175.131 174.700 -0.057 0.000 0.993 4 T CA -0.616 61.502 62.100 0.030 0.000 0.994 4 T CB 1.302 70.307 68.868 0.228 0.000 1.025 4 T HN 0.477 nan 8.240 nan 0.000 0.529 5 L N -0.170 120.894 121.223 -0.265 0.000 2.965 5 L HA 0.324 4.648 4.340 -0.026 0.000 0.254 5 L C 0.986 177.674 176.870 -0.303 0.000 1.220 5 L CA -0.549 54.132 54.840 -0.265 0.000 1.023 5 L CB -0.288 41.602 42.059 -0.282 0.000 1.355 5 L HN 0.762 nan 8.230 nan 0.000 0.545 6 W N 0.980 122.275 121.300 -0.008 0.000 2.425 6 W HA -0.017 4.629 4.660 -0.024 0.000 0.277 6 W C 1.035 177.549 176.519 -0.009 0.000 1.231 6 W CA 0.340 57.679 57.345 -0.008 0.000 1.248 6 W CB 0.132 29.589 29.460 -0.005 0.000 1.117 6 W HN -0.005 nan 8.180 nan 0.000 0.568 7 K N -0.185 120.310 120.400 0.159 0.000 2.400 7 K HA 0.429 4.733 4.320 -0.026 0.000 0.246 7 K C -0.251 176.369 176.600 0.033 0.000 0.995 7 K CA -1.224 55.117 56.287 0.090 0.000 0.840 7 K CB 1.690 34.245 32.500 0.093 0.000 1.293 7 K HN -0.358 nan 8.250 nan 0.000 0.445 8 R N 2.217 122.729 120.500 0.019 0.000 2.522 8 R HA 0.030 4.354 4.340 -0.026 0.000 0.284 8 R C -1.889 174.411 176.300 0.001 0.000 1.032 8 R CA -1.019 55.080 56.100 -0.001 0.000 1.049 8 R CB 0.079 30.379 30.300 -0.001 0.000 0.956 8 R HN 0.297 nan 8.270 nan 0.000 0.422 9 P HA 0.018 nan 4.420 nan 0.000 0.231 9 P C -0.701 176.595 177.300 -0.006 0.000 1.756 9 P CA 0.279 63.374 63.100 -0.009 0.000 0.990 9 P CB 0.026 31.713 31.700 -0.022 0.000 1.973 10 L N 2.178 123.401 121.223 0.000 0.000 2.290 10 L HA 0.361 4.686 4.340 -0.026 0.000 0.284 10 L C 0.824 177.696 176.870 0.004 0.000 1.078 10 L CA -0.618 54.222 54.840 0.000 0.000 0.815 10 L CB 1.380 43.440 42.059 0.002 0.000 1.162 10 L HN 0.077 nan 8.230 nan 0.000 0.435 11 V N -0.404 119.511 119.914 0.003 0.000 3.102 11 V HA 0.608 4.712 4.120 -0.026 0.000 0.312 11 V C -0.088 176.010 176.094 0.007 0.000 1.135 11 V CA -0.667 61.637 62.300 0.008 0.000 1.022 11 V CB 1.927 33.756 31.823 0.009 0.000 1.056 11 V HN 0.606 nan 8.190 nan 0.000 0.436 12 T N 4.471 119.032 114.554 0.011 0.000 2.856 12 T HA 0.689 5.024 4.350 -0.026 0.000 0.292 12 T C 0.003 174.710 174.700 0.011 0.000 0.980 12 T CA 0.110 62.215 62.100 0.008 0.000 1.091 12 T CB 0.540 69.413 68.868 0.009 0.000 0.936 12 T HN 0.971 nan 8.240 nan 0.000 0.503 13 I N 0.063 120.636 120.570 0.005 0.000 2.892 13 I HA 0.770 4.925 4.170 -0.026 0.000 0.306 13 I C -0.525 175.591 176.117 -0.001 0.000 1.078 13 I CA -1.524 59.779 61.300 0.005 0.000 1.032 13 I CB 2.334 40.335 38.000 0.001 0.000 1.229 13 I HN 0.424 nan 8.210 nan 0.000 0.435 14 R N 4.998 125.497 120.500 -0.001 0.000 2.439 14 R HA 0.740 5.065 4.340 -0.026 0.000 0.310 14 R C -1.932 174.360 176.300 -0.013 0.000 0.955 14 R CA -0.619 55.477 56.100 -0.007 0.000 0.853 14 R CB 1.703 32.001 30.300 -0.005 0.000 1.171 14 R HN 0.933 nan 8.270 nan 0.000 0.449 15 I N 3.535 124.091 120.570 -0.024 0.000 2.571 15 I HA 0.378 4.532 4.170 -0.026 0.000 0.289 15 I C 0.376 176.465 176.117 -0.047 0.000 1.115 15 I CA 0.105 61.384 61.300 -0.036 0.000 1.045 15 I CB 1.949 39.922 38.000 -0.045 0.000 1.238 15 I HN 0.926 nan 8.210 nan 0.000 0.424 16 G N 4.516 113.287 108.800 -0.048 0.000 2.179 16 G HA2 -0.172 3.772 3.960 -0.026 0.000 0.257 16 G HA3 -0.172 3.772 3.960 -0.026 0.000 0.257 16 G C 1.021 175.901 174.900 -0.034 0.000 1.010 16 G CA 0.369 45.439 45.100 -0.051 0.000 0.736 16 G HN 2.075 nan 8.290 nan 0.000 0.513 17 G N -1.623 107.162 108.800 -0.025 0.000 2.148 17 G HA2 -0.191 3.753 3.960 -0.026 0.000 0.254 17 G HA3 -0.191 3.753 3.960 -0.026 0.000 0.254 17 G C 0.111 175.000 174.900 -0.018 0.000 0.981 17 G CA 1.421 46.510 45.100 -0.018 0.000 0.670 17 G HN 1.575 nan 8.290 nan 0.000 0.528 18 Q N -0.412 119.374 119.800 -0.023 0.000 2.353 18 Q HA 0.703 5.027 4.340 -0.026 0.000 0.268 18 Q C -0.038 175.950 176.000 -0.020 0.000 1.045 18 Q CA -1.000 54.790 55.803 -0.022 0.000 0.811 18 Q CB 1.167 29.888 28.738 -0.028 0.000 1.305 18 Q HN 0.308 nan 8.270 nan 0.000 0.447 19 L N 3.260 124.474 121.223 -0.015 0.000 2.350 19 L HA 0.529 4.853 4.340 -0.026 0.000 0.275 19 L C -0.125 176.737 176.870 -0.013 0.000 1.099 19 L CA -0.108 54.725 54.840 -0.011 0.000 0.808 19 L CB 0.953 43.008 42.059 -0.007 0.000 1.149 19 L HN 0.582 nan 8.230 nan 0.000 0.442 20 K N 1.858 122.251 120.400 -0.012 0.000 2.533 20 K HA 0.425 4.729 4.320 -0.026 0.000 0.272 20 K C -1.318 175.277 176.600 -0.009 0.000 0.985 20 K CA -0.922 55.357 56.287 -0.013 0.000 0.876 20 K CB 2.546 35.035 32.500 -0.020 0.000 1.452 20 K HN 0.471 nan 8.250 nan 0.000 0.439 21 E N 0.631 120.825 120.200 -0.009 0.000 2.231 21 E HA 0.582 4.917 4.350 -0.026 0.000 0.277 21 E C -1.221 175.374 176.600 -0.009 0.000 0.999 21 E CA -0.611 55.785 56.400 -0.006 0.000 0.827 21 E CB 1.886 31.583 29.700 -0.005 0.000 1.101 21 E HN 0.568 nan 8.360 nan 0.000 0.393 22 A N 2.704 125.520 122.820 -0.007 0.000 2.572 22 A HA 0.483 4.787 4.320 -0.026 0.000 0.295 22 A C -1.676 175.902 177.584 -0.010 0.000 1.072 22 A CA -0.711 51.320 52.037 -0.010 0.000 0.691 22 A CB 1.203 20.197 19.000 -0.010 0.000 1.291 22 A HN 0.458 nan 8.150 nan 0.000 0.404 23 L N 1.593 122.808 121.223 -0.013 0.000 2.276 23 L HA 0.497 4.821 4.340 -0.026 0.000 0.286 23 L C -0.526 176.333 176.870 -0.018 0.000 1.061 23 L CA -0.249 54.581 54.840 -0.016 0.000 0.807 23 L CB 0.758 42.806 42.059 -0.019 0.000 1.177 23 L HN 0.599 nan 8.230 nan 0.000 0.429 24 L N 5.046 126.257 121.223 -0.020 0.000 2.407 24 L HA 0.198 4.523 4.340 -0.026 0.000 0.282 24 L C -0.293 176.560 176.870 -0.027 0.000 1.110 24 L CA 0.039 54.865 54.840 -0.023 0.000 0.863 24 L CB 0.070 42.114 42.059 -0.025 0.000 1.207 24 L HN 0.565 nan 8.230 nan 0.000 0.454 25 D N 2.139 122.524 120.400 -0.026 0.000 2.472 25 D HA 0.093 4.718 4.640 -0.026 0.000 0.234 25 D C 1.266 177.549 176.300 -0.028 0.000 1.088 25 D CA -0.316 53.666 54.000 -0.029 0.000 0.882 25 D CB 1.396 42.179 40.800 -0.028 0.000 1.037 25 D HN 0.570 nan 8.370 nan 0.000 0.520 26 T N -0.369 114.167 114.554 -0.031 0.000 3.035 26 T HA 0.014 4.349 4.350 -0.026 0.000 0.268 26 T C 1.635 176.319 174.700 -0.028 0.000 1.109 26 T CA 0.609 62.693 62.100 -0.027 0.000 1.119 26 T CB 0.112 68.964 68.868 -0.026 0.000 0.900 26 T HN 0.279 nan 8.240 nan 0.000 0.503 27 G N 0.510 109.289 108.800 -0.034 0.000 3.088 27 G HA2 0.528 4.472 3.960 -0.026 0.000 0.212 27 G HA3 0.528 4.472 3.960 -0.026 0.000 0.212 27 G C 0.353 175.232 174.900 -0.035 0.000 1.173 27 G CA 0.003 45.082 45.100 -0.035 0.000 0.779 27 G HN 0.810 nan 8.290 nan 0.000 0.540 28 A N 0.257 123.058 122.820 -0.031 0.000 2.303 28 A HA 0.559 4.863 4.320 -0.026 0.000 0.320 28 A C 0.573 178.144 177.584 -0.022 0.000 1.192 28 A CA -0.521 51.498 52.037 -0.030 0.000 0.821 28 A CB 1.064 20.046 19.000 -0.030 0.000 1.188 28 A HN 0.028 nan 8.150 nan 0.000 0.492 29 D N 0.875 121.263 120.400 -0.021 0.000 2.123 29 D HA -0.042 4.582 4.640 -0.026 0.000 0.200 29 D C 0.053 176.350 176.300 -0.005 0.000 0.976 29 D CA 1.487 55.481 54.000 -0.010 0.000 0.831 29 D CB 0.244 41.040 40.800 -0.008 0.000 0.974 29 D HN 0.649 nan 8.370 nan 0.000 0.469 30 D N -0.311 120.085 120.400 -0.007 0.000 2.392 30 D HA 0.255 4.879 4.640 -0.026 0.000 0.246 30 D C -0.313 175.986 176.300 -0.002 0.000 1.013 30 D CA -0.297 53.704 54.000 0.002 0.000 0.993 30 D CB 1.459 42.264 40.800 0.007 0.000 1.219 30 D HN -0.256 nan 8.370 nan 0.000 0.538 31 T N 0.638 115.196 114.554 0.007 0.000 2.743 31 T HA 0.409 4.744 4.350 -0.026 0.000 0.292 31 T C -0.175 174.529 174.700 0.006 0.000 0.972 31 T CA -0.510 61.593 62.100 0.004 0.000 0.967 31 T CB 0.797 69.670 68.868 0.009 0.000 0.926 31 T HN 0.050 nan 8.240 nan 0.000 0.459 32 V N 5.626 125.538 119.914 -0.004 0.000 2.444 32 V HA 0.508 4.612 4.120 -0.026 0.000 0.294 32 V C -0.441 175.646 176.094 -0.013 0.000 1.022 32 V CA -0.974 61.322 62.300 -0.006 0.000 0.850 32 V CB 1.424 33.239 31.823 -0.014 0.000 0.992 32 V HN 0.703 nan 8.190 nan 0.000 0.426 33 I N 3.520 124.082 120.570 -0.014 0.000 2.562 33 I HA 0.409 4.564 4.170 -0.026 0.000 0.301 33 I C 0.665 176.763 176.117 -0.031 0.000 1.003 33 I CA -0.790 60.495 61.300 -0.026 0.000 1.127 33 I CB 2.012 39.991 38.000 -0.036 0.000 1.304 33 I HN 0.870 nan 8.210 nan 0.000 0.446 34 E N 4.324 124.504 120.200 -0.033 0.000 2.436 34 E HA 0.037 4.372 4.350 -0.026 0.000 0.262 34 E C -0.590 175.983 176.600 -0.045 0.000 1.063 34 E CA -0.426 55.954 56.400 -0.035 0.000 0.944 34 E CB 0.398 30.080 29.700 -0.030 0.000 0.950 34 E HN 0.438 nan 8.360 nan 0.000 0.444 35 E N 2.229 122.401 120.200 -0.047 0.000 2.694 35 E HA -0.027 4.307 4.350 -0.026 0.000 0.250 35 E C 0.061 176.626 176.600 -0.058 0.000 0.963 35 E CA 0.713 57.078 56.400 -0.058 0.000 0.949 35 E CB 0.041 29.708 29.700 -0.055 0.000 0.911 35 E HN 0.450 nan 8.360 nan 0.000 0.500 36 M N 1.072 120.628 119.600 -0.074 0.000 2.880 36 M HA 0.416 4.880 4.480 -0.026 0.000 0.269 36 M C -1.396 174.850 176.300 -0.091 0.000 1.248 36 M CA -1.093 54.163 55.300 -0.074 0.000 0.821 36 M CB 1.651 34.203 32.600 -0.080 0.000 1.650 36 M HN -0.042 nan 8.290 nan 0.000 0.479 37 N N 2.051 120.706 118.700 -0.076 0.000 2.420 37 N HA 0.524 5.248 4.740 -0.026 0.000 0.249 37 N C -1.576 173.862 175.510 -0.120 0.000 1.033 37 N CA -0.081 52.930 53.050 -0.065 0.000 0.944 37 N CB 1.160 39.633 38.487 -0.023 0.000 1.113 37 N HN 0.535 nan 8.380 nan 0.000 0.502 38 L N 3.776 124.870 121.223 -0.215 0.000 2.329 38 L HA 0.516 4.840 4.340 -0.026 0.000 0.279 38 L C -1.783 175.001 176.870 -0.144 0.000 1.014 38 L CA -1.757 52.879 54.840 -0.340 0.000 0.814 38 L CB 2.059 43.604 42.059 -0.856 0.000 1.257 38 L HN 0.243 nan 8.230 nan 0.000 0.424 39 P HA 0.348 nan 4.420 nan 0.000 0.274 39 P C -0.028 177.374 177.300 0.169 0.000 1.246 39 P CA 0.200 63.339 63.100 0.065 0.000 0.795 39 P CB 1.125 32.844 31.700 0.032 0.000 1.006 40 G N -1.253 107.667 108.800 0.200 0.000 2.710 40 G HA2 0.279 4.224 3.960 -0.026 0.000 0.668 40 G HA3 0.279 4.224 3.960 -0.026 0.000 0.668 40 G C -0.429 174.654 174.900 0.305 0.000 1.320 40 G CA -0.222 45.015 45.100 0.228 0.000 0.860 40 G HN 0.732 nan 8.290 nan 0.000 0.538 41 K N -0.015 120.487 120.400 0.171 0.000 2.098 41 K HA 0.775 5.079 4.320 -0.026 0.000 0.257 41 K C 0.373 176.955 176.600 -0.031 0.000 0.999 41 K CA 0.519 56.826 56.287 0.032 0.000 0.924 41 K CB 0.864 33.324 32.500 -0.067 0.000 1.028 41 K HN 1.922 nan 8.250 nan 0.000 0.466 42 W N -1.853 119.257 121.300 -0.317 0.000 3.033 42 W HA 0.735 5.371 4.660 -0.039 0.000 0.336 42 W C -0.576 175.775 176.519 -0.279 0.000 1.173 42 W CA -0.886 56.132 57.345 -0.545 0.000 1.185 42 W CB 0.494 29.296 29.460 -1.097 0.000 1.425 42 W HN 0.848 nan 8.180 nan 0.000 0.536 43 K N 2.190 122.631 120.400 0.068 0.000 2.270 43 K HA 0.691 4.995 4.320 -0.026 0.000 0.255 43 K C -3.070 173.683 176.600 0.255 0.000 0.936 43 K CA -1.699 54.602 56.287 0.023 0.000 0.809 43 K CB 1.147 33.636 32.500 -0.018 0.000 1.131 43 K HN 0.299 nan 8.250 nan 0.000 0.427 44 P HA 0.410 nan 4.420 nan 0.000 0.268 44 P C -0.387 177.000 177.300 0.146 0.000 1.205 44 P CA 0.024 63.297 63.100 0.289 0.000 0.771 44 P CB 0.986 32.821 31.700 0.226 0.000 0.858 45 K N 1.493 121.966 120.400 0.122 0.000 2.555 45 K HA 0.741 5.046 4.320 -0.026 0.000 0.279 45 K C -1.277 175.380 176.600 0.095 0.000 0.986 45 K CA -0.614 55.728 56.287 0.092 0.000 0.880 45 K CB 1.448 33.998 32.500 0.083 0.000 1.474 45 K HN 0.440 nan 8.250 nan 0.000 0.433 46 M N 2.351 122.020 119.600 0.115 0.000 2.326 46 M HA 0.636 5.101 4.480 -0.026 0.000 0.306 46 M C -0.680 175.758 176.300 0.231 0.000 1.054 46 M CA -1.003 54.403 55.300 0.176 0.000 0.922 46 M CB 1.374 34.088 32.600 0.190 0.000 1.632 46 M HN 0.808 nan 8.290 nan 0.000 0.436 47 I N -0.672 120.002 120.570 0.173 0.000 2.892 47 I HA 1.029 5.183 4.170 -0.026 0.000 0.306 47 I C -0.254 175.714 176.117 -0.248 0.000 1.078 47 I CA -0.840 60.480 61.300 0.034 0.000 1.032 47 I CB 2.308 40.299 38.000 -0.015 0.000 1.229 47 I HN 0.641 nan 8.210 nan 0.000 0.435 48 G N 1.182 109.627 108.800 -0.592 0.000 2.473 48 G HA2 0.775 4.720 3.960 -0.026 0.000 0.321 48 G HA3 0.775 4.720 3.960 -0.026 0.000 0.321 48 G C -0.729 173.898 174.900 -0.455 0.000 1.200 48 G CA -0.546 43.963 45.100 -0.984 0.000 0.963 48 G HN 1.105 nan 8.290 nan 0.000 0.483 49 G N -0.777 107.810 108.800 -0.356 0.000 3.058 49 G HA2 0.489 4.433 3.960 -0.026 0.000 0.282 49 G HA3 0.489 4.433 3.960 -0.026 0.000 0.282 49 G C -1.250 173.558 174.900 -0.153 0.000 1.248 49 G CA -0.755 44.227 45.100 -0.195 0.000 0.822 49 G HN 0.663 nan 8.290 nan 0.000 0.579 50 I N 0.903 121.415 120.570 -0.097 0.000 2.529 50 I HA 0.458 4.612 4.170 -0.026 0.000 0.284 50 I C 1.378 177.461 176.117 -0.056 0.000 1.082 50 I CA 1.856 63.117 61.300 -0.066 0.000 1.406 50 I CB 1.070 39.041 38.000 -0.048 0.000 1.405 50 I HN 1.417 nan 8.210 nan 0.000 0.548 51 G N 3.780 112.557 108.800 -0.037 0.000 2.308 51 G HA2 0.040 3.985 3.960 -0.026 0.000 0.221 51 G HA3 0.040 3.985 3.960 -0.026 0.000 0.221 51 G C 0.560 175.459 174.900 -0.003 0.000 1.032 51 G CA -0.182 44.907 45.100 -0.018 0.000 0.623 51 G HN 1.742 nan 8.290 nan 0.000 0.506 52 G N -1.337 107.443 108.800 -0.034 0.000 2.350 52 G HA2 0.502 4.446 3.960 -0.026 0.000 0.282 52 G HA3 0.502 4.446 3.960 -0.026 0.000 0.282 52 G C -1.084 173.771 174.900 -0.075 0.000 1.314 52 G CA -0.198 44.916 45.100 0.024 0.000 0.915 52 G HN 0.897 nan 8.290 nan 0.000 0.499 53 F N 0.790 120.740 119.950 -0.000 0.000 2.397 53 F HA 0.790 5.323 4.527 0.010 0.000 0.331 53 F C 1.068 176.868 175.800 0.001 0.000 1.090 53 F CA -0.337 57.664 58.000 0.001 0.000 1.065 53 F CB 1.666 40.667 39.000 0.003 0.000 1.184 53 F HN 0.583 nan 8.300 nan 0.000 0.499 54 I N -0.973 119.686 120.570 0.148 0.000 2.934 54 I HA 0.596 4.750 4.170 -0.026 0.000 0.306 54 I C -1.431 174.745 176.117 0.097 0.000 1.110 54 I CA -1.234 60.119 61.300 0.090 0.000 1.019 54 I CB 2.390 40.407 38.000 0.027 0.000 1.227 54 I HN 0.374 nan 8.210 nan 0.000 0.434 55 K N 3.390 123.829 120.400 0.065 0.000 2.183 55 K HA 0.669 4.973 4.320 -0.026 0.000 0.274 55 K C -0.653 175.959 176.600 0.020 0.000 1.009 55 K CA -0.692 55.629 56.287 0.056 0.000 0.888 55 K CB 2.062 34.592 32.500 0.049 0.000 1.078 55 K HN 0.588 nan 8.250 nan 0.000 0.459 56 V N -0.339 119.587 119.914 0.021 0.000 3.141 56 V HA 0.578 4.682 4.120 -0.026 0.000 0.312 56 V C -0.801 175.269 176.094 -0.040 0.000 1.157 56 V CA -1.377 60.911 62.300 -0.019 0.000 1.041 56 V CB 1.918 33.744 31.823 0.006 0.000 1.071 56 V HN 0.666 nan 8.190 nan 0.000 0.441 57 R N 1.422 121.847 120.500 -0.125 0.000 2.255 57 R HA 0.468 4.793 4.340 -0.026 0.000 0.326 57 R C -0.617 175.663 176.300 -0.033 0.000 0.986 57 R CA -0.391 55.579 56.100 -0.216 0.000 0.847 57 R CB 1.670 31.553 30.300 -0.694 0.000 1.111 57 R HN 0.878 nan 8.270 nan 0.000 0.452 58 Q N 3.477 123.298 119.800 0.035 0.000 2.322 58 Q HA 0.190 4.515 4.340 -0.026 0.000 0.256 58 Q C -1.431 174.564 176.000 -0.009 0.000 0.960 58 Q CA -0.367 55.471 55.803 0.059 0.000 0.934 58 Q CB 0.673 29.454 28.738 0.071 0.000 1.200 58 Q HN 0.505 nan 8.270 nan 0.000 0.435 59 Y N 2.460 122.825 120.300 0.109 0.000 2.352 59 Y HA 0.324 4.860 4.550 -0.024 0.000 0.339 59 Y C -0.145 175.798 175.900 0.071 0.000 0.992 59 Y CA -0.765 57.401 58.100 0.109 0.000 1.100 59 Y CB 1.542 40.052 38.460 0.084 0.000 1.192 59 Y HN 0.596 nan 8.280 nan 0.000 0.458 60 D N 1.667 122.187 120.400 0.199 0.000 2.326 60 D HA 0.175 4.799 4.640 -0.026 0.000 0.251 60 D C -0.224 176.143 176.300 0.111 0.000 1.023 60 D CA -0.487 53.588 54.000 0.124 0.000 0.966 60 D CB 1.342 42.191 40.800 0.081 0.000 1.156 60 D HN 0.450 nan 8.370 nan 0.000 0.494 61 Q N -0.107 119.739 119.800 0.077 0.000 2.416 61 Q HA -0.158 4.167 4.340 -0.026 0.000 0.319 61 Q C -0.902 175.133 176.000 0.059 0.000 1.318 61 Q CA 0.487 56.325 55.803 0.059 0.000 0.915 61 Q CB -0.949 27.819 28.738 0.051 0.000 1.184 61 Q HN 0.324 nan 8.270 nan 0.000 0.444 62 I N 0.960 121.566 120.570 0.060 0.000 2.342 62 I HA 0.273 4.428 4.170 -0.026 0.000 0.291 62 I C -1.921 174.209 176.117 0.022 0.000 1.010 62 I CA -2.419 58.904 61.300 0.039 0.000 1.308 62 I CB 1.030 39.048 38.000 0.030 0.000 1.400 62 I HN -0.029 nan 8.210 nan 0.000 0.488 63 P HA 0.209 nan 4.420 nan 0.000 0.276 63 P C -0.815 176.487 177.300 0.003 0.000 1.243 63 P CA -0.035 63.071 63.100 0.010 0.000 0.768 63 P CB 0.823 32.527 31.700 0.007 0.000 0.856 64 V N 3.315 123.234 119.914 0.009 0.000 2.623 64 V HA 0.304 4.409 4.120 -0.026 0.000 0.304 64 V C -0.086 176.018 176.094 0.017 0.000 1.054 64 V CA -0.609 61.695 62.300 0.007 0.000 0.882 64 V CB 2.010 33.837 31.823 0.007 0.000 1.002 64 V HN 0.445 nan 8.190 nan 0.000 0.424 65 E N 4.430 124.639 120.200 0.016 0.000 2.109 65 E HA 0.639 4.973 4.350 -0.026 0.000 0.278 65 E C -1.007 175.615 176.600 0.037 0.000 0.954 65 E CA -0.331 56.085 56.400 0.027 0.000 0.779 65 E CB 1.048 30.756 29.700 0.014 0.000 1.093 65 E HN 0.626 nan 8.360 nan 0.000 0.401 69 H N 1.392 120.463 119.070 0.001 0.000 2.489 69 H HA 0.592 5.133 4.556 -0.026 0.000 0.322 69 H C 0.246 175.574 175.328 0.001 0.000 1.091 69 H CA 0.145 56.194 56.048 0.002 0.000 1.291 69 H CB 1.608 31.371 29.762 0.003 0.000 1.436 69 H HN 0.351 nan 8.280 nan 0.000 0.480 70 K N 1.495 121.943 120.400 0.080 0.000 2.218 70 K HA 0.678 4.982 4.320 -0.026 0.000 0.276 70 K C -0.390 176.243 176.600 0.055 0.000 1.022 70 K CA -0.176 56.140 56.287 0.050 0.000 0.946 70 K CB 0.974 33.487 32.500 0.021 0.000 1.000 70 K HN 0.796 nan 8.250 nan 0.000 0.468 71 A N 1.358 124.202 122.820 0.040 0.000 2.549 71 A HA 0.808 5.113 4.320 -0.026 0.000 0.297 71 A C -1.197 176.403 177.584 0.026 0.000 1.061 71 A CA -0.585 51.472 52.037 0.033 0.000 0.690 71 A CB 1.073 20.092 19.000 0.032 0.000 1.287 71 A HN 0.713 nan 8.150 nan 0.000 0.402 72 I N 1.819 122.404 120.570 0.025 0.000 2.497 72 I HA 0.642 4.797 4.170 -0.026 0.000 0.284 72 I C 0.443 176.578 176.117 0.029 0.000 1.060 72 I CA -0.130 61.185 61.300 0.026 0.000 1.071 72 I CB 1.987 40.002 38.000 0.024 0.000 1.216 72 I HN 0.965 nan 8.210 nan 0.000 0.442 73 G N 3.135 111.955 108.800 0.033 0.000 2.561 73 G HA2 0.367 4.312 3.960 -0.026 0.000 0.310 73 G HA3 0.367 4.312 3.960 -0.026 0.000 0.310 73 G C -1.177 173.754 174.900 0.052 0.000 1.292 73 G CA -0.454 44.669 45.100 0.038 0.000 0.811 73 G HN 0.253 nan 8.290 nan 0.000 0.482 74 T N 0.520 115.106 114.554 0.054 0.000 2.834 74 T HA 0.466 4.801 4.350 -0.026 0.000 0.298 74 T C -0.198 174.544 174.700 0.070 0.000 0.966 74 T CA 0.172 62.315 62.100 0.072 0.000 1.141 74 T CB 1.057 69.962 68.868 0.062 0.000 0.905 74 T HN 0.497 nan 8.240 nan 0.000 0.535 75 V N 5.512 125.487 119.914 0.101 0.000 2.483 75 V HA 0.402 4.507 4.120 -0.026 0.000 0.297 75 V C -0.159 176.014 176.094 0.132 0.000 1.027 75 V CA -0.879 61.472 62.300 0.084 0.000 0.855 75 V CB 1.589 33.440 31.823 0.047 0.000 0.995 75 V HN 0.724 nan 8.190 nan 0.000 0.424 76 L N 5.221 126.496 121.223 0.086 0.000 2.289 76 L HA 0.634 4.959 4.340 -0.026 0.000 0.285 76 L C -0.521 176.386 176.870 0.061 0.000 1.049 76 L CA -0.719 54.173 54.840 0.086 0.000 0.804 76 L CB 1.711 43.798 42.059 0.048 0.000 1.195 76 L HN 0.337 nan 8.230 nan 0.000 0.428 77 V N 2.403 122.360 119.914 0.072 0.000 2.384 77 V HA 0.904 5.009 4.120 -0.026 0.000 0.287 77 V C 0.421 176.493 176.094 -0.037 0.000 1.020 77 V CA -0.229 62.078 62.300 0.013 0.000 0.850 77 V CB 1.200 33.043 31.823 0.034 0.000 0.987 77 V HN 0.991 nan 8.190 nan 0.000 0.436 78 G N 5.039 113.815 108.800 -0.040 0.000 2.488 78 G HA2 0.491 4.435 3.960 -0.026 0.000 0.301 78 G HA3 0.491 4.435 3.960 -0.026 0.000 0.301 78 G C -3.179 171.699 174.900 -0.036 0.000 1.339 78 G CA -0.696 44.376 45.100 -0.047 0.000 0.803 78 G HN 0.390 nan 8.290 nan 0.000 0.482 79 P HA 0.169 nan 4.420 nan 0.000 0.241 79 P C 0.029 177.317 177.300 -0.021 0.000 1.760 79 P CA 0.484 63.570 63.100 -0.023 0.000 1.081 79 P CB -0.028 31.662 31.700 -0.017 0.000 1.975 80 T N 2.040 116.580 114.554 -0.023 0.000 2.907 80 T HA 0.377 4.712 4.350 -0.026 0.000 0.284 80 T C -1.469 173.218 174.700 -0.022 0.000 1.004 80 T CA -2.159 59.926 62.100 -0.024 0.000 1.063 80 T CB 0.900 69.752 68.868 -0.025 0.000 0.992 80 T HN -0.037 nan 8.240 nan 0.000 0.483 81 P HA 0.097 nan 4.420 nan 0.000 0.218 81 P C -0.153 177.136 177.300 -0.018 0.000 1.149 81 P CA 0.426 63.514 63.100 -0.019 0.000 0.817 81 P CB 0.247 31.935 31.700 -0.020 0.000 0.785 82 V N -1.337 118.565 119.914 -0.020 0.000 3.120 82 V HA 0.321 4.425 4.120 -0.026 0.000 0.303 82 V C -1.570 174.511 176.094 -0.020 0.000 1.238 82 V CA -1.125 61.164 62.300 -0.019 0.000 1.008 82 V CB 2.223 34.035 31.823 -0.018 0.000 1.064 82 V HN -0.255 nan 8.190 nan 0.000 0.434 83 N N 4.857 123.545 118.700 -0.019 0.000 2.475 83 N HA 0.438 5.162 4.740 -0.026 0.000 0.267 83 N C -0.395 175.104 175.510 -0.018 0.000 1.169 83 N CA 0.233 53.272 53.050 -0.019 0.000 0.947 83 N CB 0.729 39.205 38.487 -0.019 0.000 1.061 83 N HN 0.755 nan 8.380 nan 0.000 0.466 84 I N -1.040 119.519 120.570 -0.018 0.000 2.545 84 I HA 0.517 4.671 4.170 -0.026 0.000 0.292 84 I C -0.783 175.325 176.117 -0.015 0.000 1.040 84 I CA -0.978 60.311 61.300 -0.018 0.000 1.068 84 I CB 1.842 39.828 38.000 -0.023 0.000 1.251 84 I HN 0.049 nan 8.210 nan 0.000 0.424 85 I N 4.986 125.547 120.570 -0.014 0.000 2.307 85 I HA 0.465 4.619 4.170 -0.026 0.000 0.289 85 I C 0.896 177.005 176.117 -0.013 0.000 1.021 85 I CA 0.066 61.359 61.300 -0.011 0.000 1.224 85 I CB 0.700 38.694 38.000 -0.011 0.000 1.376 85 I HN 0.899 nan 8.210 nan 0.000 0.470 86 G N 5.701 114.495 108.800 -0.010 0.000 2.537 86 G HA2 0.364 4.308 3.960 -0.026 0.000 0.297 86 G HA3 0.364 4.308 3.960 -0.026 0.000 0.297 86 G C 0.890 175.785 174.900 -0.008 0.000 1.310 86 G CA -0.517 44.576 45.100 -0.011 0.000 1.027 86 G HN 0.577 nan 8.290 nan 0.000 0.505 87 R N 0.174 120.669 120.500 -0.008 0.000 2.159 87 R HA -0.141 4.183 4.340 -0.026 0.000 0.237 87 R C 2.384 178.683 176.300 -0.000 0.000 1.131 87 R CA 1.448 57.545 56.100 -0.005 0.000 0.982 87 R CB -0.193 30.104 30.300 -0.005 0.000 0.868 87 R HN 0.706 nan 8.270 nan 0.000 0.453 88 N N 1.268 119.970 118.700 0.004 0.000 2.149 88 N HA -0.195 4.529 4.740 -0.026 0.000 0.188 88 N C 1.599 177.114 175.510 0.010 0.000 1.019 88 N CA 1.484 54.539 53.050 0.009 0.000 0.857 88 N CB -0.298 38.198 38.487 0.015 0.000 0.997 88 N HN 0.296 nan 8.380 nan 0.000 0.426 89 L N -0.105 121.122 121.223 0.007 0.000 2.357 89 L HA 0.198 4.523 4.340 -0.026 0.000 0.211 89 L C 2.501 179.371 176.870 0.000 0.000 1.075 89 L CA 0.048 54.892 54.840 0.007 0.000 0.830 89 L CB -0.181 41.883 42.059 0.008 0.000 0.996 89 L HN 0.010 nan 8.230 nan 0.000 0.467 90 L N 0.193 121.412 121.223 -0.007 0.000 2.083 90 L HA -0.192 4.132 4.340 -0.026 0.000 0.209 90 L C 2.811 179.672 176.870 -0.015 0.000 1.083 90 L CA 1.969 56.799 54.840 -0.017 0.000 0.752 90 L CB -0.923 41.125 42.059 -0.018 0.000 0.899 90 L HN 0.452 nan 8.230 nan 0.000 0.433 91 T N -3.642 110.908 114.554 -0.006 0.000 2.867 91 T HA -0.204 4.131 4.350 -0.026 0.000 0.268 91 T C 1.744 176.444 174.700 0.001 0.000 1.057 91 T CA 0.861 62.960 62.100 -0.003 0.000 1.136 91 T CB -0.235 68.634 68.868 0.002 0.000 0.874 91 T HN 0.379 nan 8.240 nan 0.000 0.466 92 Q N 0.974 120.778 119.800 0.006 0.000 2.167 92 Q HA 0.071 4.395 4.340 -0.026 0.000 0.202 92 Q C 2.306 178.318 176.000 0.019 0.000 0.970 92 Q CA 1.390 57.202 55.803 0.015 0.000 0.855 92 Q CB -0.413 28.337 28.738 0.020 0.000 0.911 92 Q HN 0.846 nan 8.270 nan 0.000 0.438 93 I N -3.373 117.200 120.570 0.005 0.000 3.812 93 I HA 0.345 4.499 4.170 -0.026 0.000 0.320 93 I C 0.776 176.869 176.117 -0.041 0.000 1.276 93 I CA 0.107 61.403 61.300 -0.007 0.000 1.164 93 I CB -0.391 37.575 38.000 -0.056 0.000 1.009 93 I HN 0.058 nan 8.210 nan 0.000 0.431 97 L N 1.844 123.088 121.223 0.035 0.000 2.295 97 L HA 0.623 4.947 4.340 -0.026 0.000 0.285 97 L C -0.160 176.779 176.870 0.114 0.000 1.035 97 L CA -0.863 54.022 54.840 0.075 0.000 0.806 97 L CB 1.181 43.299 42.059 0.098 0.000 1.214 97 L HN 0.655 nan 8.230 nan 0.000 0.426 98 N N 3.739 122.522 118.700 0.138 0.000 2.225 98 N HA 0.690 5.415 4.740 -0.026 0.000 0.298 98 N C -1.216 174.442 175.510 0.246 0.000 1.076 98 N CA -0.303 52.809 53.050 0.104 0.000 0.792 98 N CB 2.999 41.502 38.487 0.027 0.000 1.498 98 N HN 0.409 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.938 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.511 4.527 -0.026 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.029 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574