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 2aoh_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 1.223 121.031 119.800 0.014 0.000 2.314 2 Q HA 0.652 4.992 4.340 -0.001 0.000 0.259 2 Q C -1.123 174.883 176.000 0.011 0.000 0.951 2 Q CA -0.551 55.257 55.803 0.008 0.000 0.909 2 Q CB 0.708 29.456 28.738 0.016 0.000 1.236 2 Q HN 0.413 nan 8.270 nan 0.000 0.444 3 I N 4.158 124.726 120.570 -0.003 0.000 2.362 3 I HA 0.261 4.431 4.170 -0.001 0.000 0.289 3 I C 0.516 176.617 176.117 -0.025 0.000 0.994 3 I CA -0.766 60.532 61.300 -0.002 0.000 1.158 3 I CB 1.774 39.767 38.000 -0.011 0.000 1.315 3 I HN 0.704 nan 8.210 nan 0.000 0.451 4 T N 3.541 118.085 114.554 -0.016 0.000 2.788 4 T HA 0.457 4.806 4.350 -0.001 0.000 0.280 4 T C 0.449 175.058 174.700 -0.152 0.000 0.984 4 T CA -0.542 61.491 62.100 -0.112 0.000 0.972 4 T CB 1.318 70.167 68.868 -0.031 0.000 1.039 4 T HN 0.496 nan 8.240 nan 0.000 0.530 5 L N -0.331 120.673 121.223 -0.364 0.000 3.014 5 L HA 0.325 4.665 4.340 -0.001 0.000 0.263 5 L C 1.122 177.853 176.870 -0.231 0.000 1.207 5 L CA -0.563 54.120 54.840 -0.262 0.000 1.017 5 L CB -0.151 41.752 42.059 -0.261 0.000 1.360 5 L HN 0.779 nan 8.230 nan 0.000 0.560 6 W N 1.762 123.058 121.300 -0.007 0.000 2.374 6 W HA -0.109 4.551 4.660 -0.001 0.000 0.288 6 W C 1.318 177.832 176.519 -0.009 0.000 1.218 6 W CA 0.394 57.734 57.345 -0.008 0.000 1.245 6 W CB 0.058 29.514 29.460 -0.006 0.000 1.126 6 W HN 0.115 nan 8.180 nan 0.000 0.545 7 K N -0.095 120.417 120.400 0.185 0.000 2.395 7 K HA 0.540 4.859 4.320 -0.001 0.000 0.245 7 K C -0.319 176.310 176.600 0.048 0.000 1.017 7 K CA -1.074 55.276 56.287 0.105 0.000 0.852 7 K CB 0.945 33.502 32.500 0.095 0.000 1.311 7 K HN -0.258 nan 8.250 nan 0.000 0.452 8 R N 1.353 121.871 120.500 0.030 0.000 2.538 8 R HA 0.063 4.403 4.340 -0.001 0.000 0.282 8 R C -1.931 174.374 176.300 0.008 0.000 1.009 8 R CA -1.140 54.966 56.100 0.010 0.000 1.063 8 R CB -0.113 30.192 30.300 0.007 0.000 0.945 8 R HN 0.462 nan 8.270 nan 0.000 0.414 9 P HA 0.084 nan 4.420 nan 0.000 0.247 9 P C -0.718 176.580 177.300 -0.004 0.000 1.756 9 P CA 0.174 63.271 63.100 -0.005 0.000 1.117 9 P CB 0.222 31.910 31.700 -0.019 0.000 1.869 10 L N 3.422 124.647 121.223 0.003 0.000 2.334 10 L HA 0.557 4.896 4.340 -0.001 0.000 0.277 10 L C 0.828 177.701 176.870 0.005 0.000 1.075 10 L CA -0.908 53.933 54.840 0.003 0.000 0.804 10 L CB 1.757 43.819 42.059 0.005 0.000 1.174 10 L HN 0.135 nan 8.230 nan 0.000 0.438 11 V N -1.022 118.893 119.914 0.003 0.000 3.102 11 V HA 0.596 4.715 4.120 -0.001 0.000 0.312 11 V C -0.137 175.962 176.094 0.008 0.000 1.135 11 V CA -0.660 61.645 62.300 0.007 0.000 1.022 11 V CB 1.860 33.685 31.823 0.005 0.000 1.056 11 V HN 0.659 nan 8.190 nan 0.000 0.436 12 T N 4.206 118.768 114.554 0.013 0.000 2.869 12 T HA 0.671 5.021 4.350 -0.001 0.000 0.295 12 T C -0.003 174.705 174.700 0.015 0.000 0.987 12 T CA 0.172 62.279 62.100 0.012 0.000 1.109 12 T CB 0.562 69.438 68.868 0.013 0.000 0.932 12 T HN 0.991 nan 8.240 nan 0.000 0.518 13 I N -0.474 120.101 120.570 0.008 0.000 2.740 13 I HA 0.729 4.898 4.170 -0.001 0.000 0.303 13 I C -1.007 175.112 176.117 0.003 0.000 1.044 13 I CA -1.343 59.963 61.300 0.009 0.000 1.064 13 I CB 2.067 40.069 38.000 0.004 0.000 1.249 13 I HN 0.350 nan 8.210 nan 0.000 0.433 14 K N 5.903 126.306 120.400 0.004 0.000 2.323 14 K HA 0.729 5.049 4.320 -0.001 0.000 0.259 14 K C -1.183 175.412 176.600 -0.008 0.000 0.947 14 K CA -0.553 55.733 56.287 -0.003 0.000 0.819 14 K CB 2.641 35.140 32.500 -0.001 0.000 1.109 14 K HN 0.703 nan 8.250 nan 0.000 0.429 15 I N -0.139 120.421 120.570 -0.018 0.000 2.692 15 I HA 0.345 4.515 4.170 -0.001 0.000 0.293 15 I C 0.279 176.370 176.117 -0.043 0.000 1.200 15 I CA 0.024 61.306 61.300 -0.029 0.000 1.036 15 I CB 1.846 39.826 38.000 -0.034 0.000 1.258 15 I HN 0.831 nan 8.210 nan 0.000 0.421 16 G N 4.535 113.305 108.800 -0.051 0.000 2.258 16 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.274 16 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.274 16 G C 1.083 175.957 174.900 -0.042 0.000 1.021 16 G CA 0.616 45.680 45.100 -0.061 0.000 0.798 16 G HN 2.172 nan 8.290 nan 0.000 0.507 17 G N -2.118 106.664 108.800 -0.029 0.000 2.184 17 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.264 17 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.264 17 G C 0.211 175.099 174.900 -0.020 0.000 0.975 17 G CA 1.142 46.230 45.100 -0.021 0.000 0.642 17 G HN 1.155 nan 8.290 nan 0.000 0.536 18 Q N -0.630 119.156 119.800 -0.024 0.000 2.309 18 Q HA 0.709 5.049 4.340 -0.001 0.000 0.264 18 Q C -0.022 175.968 176.000 -0.017 0.000 1.008 18 Q CA -0.771 55.019 55.803 -0.022 0.000 0.853 18 Q CB 2.013 30.734 28.738 -0.029 0.000 1.314 18 Q HN 0.313 nan 8.270 nan 0.000 0.448 19 L N 2.372 123.587 121.223 -0.012 0.000 2.312 19 L HA 0.455 4.794 4.340 -0.001 0.000 0.281 19 L C -0.194 176.670 176.870 -0.009 0.000 1.070 19 L CA -0.067 54.768 54.840 -0.008 0.000 0.805 19 L CB 0.758 42.814 42.059 -0.005 0.000 1.174 19 L HN 0.426 nan 8.230 nan 0.000 0.434 20 K N 2.380 122.775 120.400 -0.008 0.000 2.482 20 K HA 0.437 4.757 4.320 -0.001 0.000 0.257 20 K C -1.208 175.389 176.600 -0.004 0.000 0.969 20 K CA -0.993 55.289 56.287 -0.009 0.000 0.842 20 K CB 2.367 34.860 32.500 -0.013 0.000 1.359 20 K HN 0.393 nan 8.250 nan 0.000 0.441 21 E N 0.939 121.137 120.200 -0.004 0.000 2.227 21 E HA 0.484 4.834 4.350 -0.001 0.000 0.282 21 E C -1.099 175.499 176.600 -0.004 0.000 1.015 21 E CA -0.346 56.053 56.400 -0.002 0.000 0.823 21 E CB 1.849 31.549 29.700 -0.001 0.000 1.081 21 E HN 0.619 nan 8.360 nan 0.000 0.396 22 A N 2.980 125.798 122.820 -0.003 0.000 2.539 22 A HA 0.484 4.804 4.320 -0.001 0.000 0.296 22 A C -1.412 176.169 177.584 -0.006 0.000 1.073 22 A CA -0.749 51.285 52.037 -0.005 0.000 0.700 22 A CB 1.241 20.238 19.000 -0.005 0.000 1.296 22 A HN 0.463 nan 8.150 nan 0.000 0.405 23 L N 1.937 123.156 121.223 -0.008 0.000 2.265 23 L HA 0.526 4.866 4.340 -0.001 0.000 0.288 23 L C -0.672 176.190 176.870 -0.014 0.000 1.058 23 L CA -0.164 54.670 54.840 -0.010 0.000 0.809 23 L CB 0.442 42.494 42.059 -0.011 0.000 1.179 23 L HN 0.575 nan 8.230 nan 0.000 0.429 24 L N 5.315 126.528 121.223 -0.017 0.000 2.456 24 L HA 0.244 4.583 4.340 -0.001 0.000 0.277 24 L C -0.245 176.612 176.870 -0.022 0.000 1.124 24 L CA 0.147 54.974 54.840 -0.021 0.000 0.880 24 L CB 0.103 42.146 42.059 -0.027 0.000 1.192 24 L HN 0.602 nan 8.230 nan 0.000 0.463 25 D N 2.115 122.503 120.400 -0.020 0.000 2.454 25 D HA 0.107 4.747 4.640 -0.001 0.000 0.247 25 D C 1.117 177.406 176.300 -0.019 0.000 1.129 25 D CA -0.317 53.670 54.000 -0.021 0.000 0.877 25 D CB 1.552 42.340 40.800 -0.020 0.000 1.082 25 D HN 0.593 nan 8.370 nan 0.000 0.537 26 T N -0.307 114.235 114.554 -0.020 0.000 3.035 26 T HA 0.040 4.390 4.350 -0.001 0.000 0.268 26 T C 1.574 176.266 174.700 -0.014 0.000 1.109 26 T CA 0.551 62.642 62.100 -0.014 0.000 1.119 26 T CB 0.135 68.996 68.868 -0.011 0.000 0.900 26 T HN 0.292 nan 8.240 nan 0.000 0.503 27 G N 0.555 109.343 108.800 -0.020 0.000 3.314 27 G HA2 0.546 4.505 3.960 -0.001 0.000 0.238 27 G HA3 0.546 4.505 3.960 -0.001 0.000 0.238 27 G C 0.268 175.154 174.900 -0.023 0.000 1.184 27 G CA -0.054 45.033 45.100 -0.022 0.000 0.806 27 G HN 0.795 nan 8.290 nan 0.000 0.536 28 A N 0.124 122.933 122.820 -0.019 0.000 2.303 28 A HA 0.554 4.873 4.320 -0.001 0.000 0.320 28 A C 0.617 178.196 177.584 -0.009 0.000 1.192 28 A CA -0.527 51.500 52.037 -0.017 0.000 0.821 28 A CB 1.086 20.076 19.000 -0.016 0.000 1.188 28 A HN 0.039 nan 8.150 nan 0.000 0.492 29 D N 0.844 121.240 120.400 -0.006 0.000 2.144 29 D HA -0.046 4.593 4.640 -0.001 0.000 0.199 29 D C 0.062 176.366 176.300 0.008 0.000 0.984 29 D CA 1.612 55.613 54.000 0.002 0.000 0.834 29 D CB 0.309 41.113 40.800 0.007 0.000 0.955 29 D HN 0.615 nan 8.370 nan 0.000 0.465 30 D N -0.920 119.485 120.400 0.008 0.000 2.493 30 D HA 0.270 4.910 4.640 -0.001 0.000 0.239 30 D C -0.525 175.782 176.300 0.013 0.000 1.049 30 D CA -0.334 53.675 54.000 0.016 0.000 1.008 30 D CB 1.920 42.734 40.800 0.024 0.000 1.398 30 D HN -0.268 nan 8.370 nan 0.000 0.513 31 T N 0.628 115.194 114.554 0.020 0.000 2.749 31 T HA 0.458 4.807 4.350 -0.001 0.000 0.287 31 T C -0.283 174.430 174.700 0.021 0.000 0.970 31 T CA -0.463 61.647 62.100 0.017 0.000 0.980 31 T CB 0.849 69.728 68.868 0.019 0.000 0.924 31 T HN 0.031 nan 8.240 nan 0.000 0.456 32 V N 5.617 125.538 119.914 0.012 0.000 2.483 32 V HA 0.526 4.646 4.120 -0.001 0.000 0.297 32 V C -0.592 175.504 176.094 0.004 0.000 1.027 32 V CA -0.937 61.371 62.300 0.013 0.000 0.855 32 V CB 1.515 33.343 31.823 0.007 0.000 0.995 32 V HN 0.715 nan 8.190 nan 0.000 0.424 33 I N 3.284 123.856 120.570 0.003 0.000 2.603 33 I HA 0.448 4.618 4.170 -0.001 0.000 0.300 33 I C 0.627 176.736 176.117 -0.013 0.000 1.017 33 I CA -0.681 60.613 61.300 -0.009 0.000 1.098 33 I CB 2.163 40.152 38.000 -0.018 0.000 1.279 33 I HN 0.892 nan 8.210 nan 0.000 0.437 34 E N 4.202 124.391 120.200 -0.018 0.000 2.442 34 E HA 0.024 4.374 4.350 -0.001 0.000 0.260 34 E C -0.553 176.028 176.600 -0.030 0.000 1.148 34 E CA -0.492 55.896 56.400 -0.021 0.000 0.976 34 E CB 0.604 30.293 29.700 -0.019 0.000 0.967 34 E HN 0.321 nan 8.360 nan 0.000 0.454 35 E N 1.461 121.641 120.200 -0.032 0.000 2.529 35 E HA 0.004 4.354 4.350 -0.001 0.000 0.259 35 E C 0.108 176.678 176.600 -0.050 0.000 0.966 35 E CA 0.807 57.181 56.400 -0.043 0.000 0.937 35 E CB 0.195 29.872 29.700 -0.040 0.000 0.923 35 E HN 0.531 nan 8.360 nan 0.000 0.468 36 M N -0.695 118.864 119.600 -0.069 0.000 2.732 36 M HA 0.390 4.869 4.480 -0.001 0.000 0.272 36 M C -0.935 175.295 176.300 -0.116 0.000 1.203 36 M CA -0.827 54.424 55.300 -0.081 0.000 0.841 36 M CB 1.704 34.253 32.600 -0.085 0.000 1.685 36 M HN -0.017 nan 8.290 nan 0.000 0.492 37 S N 1.542 117.175 115.700 -0.111 0.000 2.562 37 S HA 0.804 5.274 4.470 -0.001 0.000 0.275 37 S C -0.702 173.761 174.600 -0.227 0.000 1.281 37 S CA -0.662 57.458 58.200 -0.134 0.000 1.045 37 S CB 0.685 63.845 63.200 -0.066 0.000 0.962 37 S HN 0.502 nan 8.310 nan 0.000 0.503 38 L N 3.621 124.614 121.223 -0.383 0.000 2.371 38 L HA 0.568 4.907 4.340 -0.001 0.000 0.262 38 L C -2.232 174.498 176.870 -0.233 0.000 1.006 38 L CA -2.190 52.370 54.840 -0.467 0.000 0.818 38 L CB 2.118 43.605 42.059 -0.953 0.000 1.354 38 L HN 0.430 nan 8.230 nan 0.000 0.415 39 P HA 0.493 nan 4.420 nan 0.000 0.281 39 P C -0.032 177.367 177.300 0.164 0.000 1.249 39 P CA 0.158 63.287 63.100 0.049 0.000 0.810 39 P CB 1.429 33.145 31.700 0.027 0.000 1.008 40 G N 0.821 109.746 108.800 0.207 0.000 2.582 40 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.222 40 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.222 40 G C -0.823 174.253 174.900 0.295 0.000 1.311 40 G CA -0.823 44.408 45.100 0.218 0.000 0.915 40 G HN 0.677 nan 8.290 nan 0.000 0.528 41 R N -0.097 120.510 120.500 0.178 0.000 2.543 41 R HA 0.784 5.123 4.340 -0.001 0.000 0.268 41 R C 0.463 176.807 176.300 0.074 0.000 1.067 41 R CA -0.265 55.871 56.100 0.060 0.000 1.142 41 R CB 0.405 30.670 30.300 -0.060 0.000 1.110 41 R HN 0.900 nan 8.270 nan 0.000 0.549 42 W N -0.263 120.904 121.300 -0.222 0.000 3.075 42 W HA 0.584 5.244 4.660 0.001 0.000 0.334 42 W C -1.339 175.031 176.519 -0.248 0.000 1.243 42 W CA -0.968 56.114 57.345 -0.438 0.000 1.170 42 W CB 0.700 29.534 29.460 -1.044 0.000 1.452 42 W HN 0.506 nan 8.180 nan 0.000 0.572 43 K N 1.120 121.553 120.400 0.056 0.000 2.477 43 K HA 0.640 4.960 4.320 -0.001 0.000 0.255 43 K C -2.908 173.847 176.600 0.257 0.000 0.952 43 K CA -1.836 54.445 56.287 -0.010 0.000 0.826 43 K CB 2.710 35.167 32.500 -0.072 0.000 1.331 43 K HN 0.019 nan 8.250 nan 0.000 0.437 44 P HA 0.174 nan 4.420 nan 0.000 0.274 44 P C -1.345 176.023 177.300 0.112 0.000 1.231 44 P CA -0.325 62.909 63.100 0.223 0.000 0.790 44 P CB 1.037 32.857 31.700 0.200 0.000 0.951 45 K N 1.594 122.053 120.400 0.098 0.000 2.546 45 K HA 0.478 4.798 4.320 -0.001 0.000 0.264 45 K C -1.052 175.600 176.600 0.086 0.000 0.937 45 K CA -0.696 55.638 56.287 0.078 0.000 0.833 45 K CB 1.590 34.136 32.500 0.076 0.000 1.378 45 K HN 0.353 nan 8.250 nan 0.000 0.432 46 M N 5.411 125.069 119.600 0.097 0.000 2.268 46 M HA 0.445 4.924 4.480 -0.001 0.000 0.344 46 M C -0.231 176.224 176.300 0.259 0.000 1.106 46 M CA -0.744 54.652 55.300 0.161 0.000 1.010 46 M CB 0.918 33.575 32.600 0.095 0.000 1.649 46 M HN 0.600 nan 8.290 nan 0.000 0.443 47 I N -0.544 120.188 120.570 0.270 0.000 2.785 47 I HA 0.979 5.149 4.170 -0.001 0.000 0.302 47 I C -0.048 176.056 176.117 -0.021 0.000 1.069 47 I CA -0.832 60.569 61.300 0.169 0.000 1.045 47 I CB 2.283 40.320 38.000 0.062 0.000 1.236 47 I HN 0.621 nan 8.210 nan 0.000 0.429 48 G N 1.780 110.354 108.800 -0.377 0.000 2.471 48 G HA2 0.796 4.756 3.960 -0.001 0.000 0.332 48 G HA3 0.796 4.756 3.960 -0.001 0.000 0.332 48 G C -0.633 174.014 174.900 -0.422 0.000 1.176 48 G CA -0.560 43.989 45.100 -0.918 0.000 0.949 48 G HN 1.142 nan 8.290 nan 0.000 0.488 49 G N -1.004 107.559 108.800 -0.395 0.000 2.706 49 G HA2 0.466 4.425 3.960 -0.001 0.000 0.307 49 G HA3 0.466 4.425 3.960 -0.001 0.000 0.307 49 G C -0.767 174.030 174.900 -0.173 0.000 1.307 49 G CA -0.905 44.069 45.100 -0.210 0.000 0.790 49 G HN 0.597 nan 8.290 nan 0.000 0.503 50 I N 1.158 121.663 120.570 -0.107 0.000 2.752 50 I HA 0.295 4.464 4.170 -0.001 0.000 0.287 50 I C 1.665 177.739 176.117 -0.072 0.000 1.188 50 I CA 2.353 63.607 61.300 -0.077 0.000 1.427 50 I CB 0.809 38.778 38.000 -0.052 0.000 1.365 50 I HN 1.290 nan 8.210 nan 0.000 0.585 51 G N 3.881 112.650 108.800 -0.051 0.000 2.349 51 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.213 51 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.213 51 G C 0.524 175.406 174.900 -0.030 0.000 1.044 51 G CA -0.020 45.058 45.100 -0.036 0.000 0.633 51 G HN 1.587 nan 8.290 nan 0.000 0.506 52 G N -0.947 107.802 108.800 -0.085 0.000 2.297 52 G HA2 0.412 4.372 3.960 -0.001 0.000 0.209 52 G HA3 0.412 4.372 3.960 -0.001 0.000 0.209 52 G C -0.643 174.142 174.900 -0.192 0.000 1.267 52 G CA -0.080 44.993 45.100 -0.045 0.000 1.127 52 G HN 1.155 nan 8.290 nan 0.000 0.498 53 F N 0.920 120.872 119.950 0.003 0.000 2.507 53 F HA 0.825 5.352 4.527 -0.001 0.000 0.327 53 F C 0.972 176.775 175.800 0.004 0.000 1.068 53 F CA -0.360 57.643 58.000 0.005 0.000 0.965 53 F CB 1.895 40.898 39.000 0.006 0.000 1.192 53 F HN 0.653 nan 8.300 nan 0.000 0.476 54 I N -0.738 119.941 120.570 0.182 0.000 2.934 54 I HA 0.577 4.747 4.170 -0.001 0.000 0.306 54 I C -1.273 174.915 176.117 0.118 0.000 1.110 54 I CA -1.139 60.229 61.300 0.112 0.000 1.019 54 I CB 2.280 40.311 38.000 0.051 0.000 1.227 54 I HN 0.474 nan 8.210 nan 0.000 0.434 55 K N 3.989 124.437 120.400 0.079 0.000 2.183 55 K HA 0.673 4.993 4.320 -0.001 0.000 0.274 55 K C -0.831 175.793 176.600 0.039 0.000 1.009 55 K CA -0.586 55.740 56.287 0.065 0.000 0.888 55 K CB 1.532 34.062 32.500 0.051 0.000 1.078 55 K HN 0.677 nan 8.250 nan 0.000 0.459 56 V N 0.682 120.621 119.914 0.042 0.000 3.141 56 V HA 0.630 4.750 4.120 -0.001 0.000 0.312 56 V C -0.953 175.140 176.094 -0.002 0.000 1.157 56 V CA -1.271 61.037 62.300 0.014 0.000 1.041 56 V CB 1.779 33.622 31.823 0.033 0.000 1.071 56 V HN 0.765 nan 8.190 nan 0.000 0.441 57 R N 1.424 121.882 120.500 -0.070 0.000 2.294 57 R HA 0.477 4.817 4.340 -0.001 0.000 0.319 57 R C -0.657 175.615 176.300 -0.046 0.000 0.984 57 R CA -0.419 55.591 56.100 -0.150 0.000 0.861 57 R CB 1.698 31.625 30.300 -0.622 0.000 1.104 57 R HN 0.882 nan 8.270 nan 0.000 0.451 58 Q N 3.464 123.269 119.800 0.008 0.000 2.331 58 Q HA 0.202 4.541 4.340 -0.001 0.000 0.257 58 Q C -1.453 174.521 176.000 -0.043 0.000 0.957 58 Q CA -0.453 55.373 55.803 0.037 0.000 0.923 58 Q CB 0.712 29.488 28.738 0.063 0.000 1.212 58 Q HN 0.508 nan 8.270 nan 0.000 0.443 59 Y N 2.474 122.849 120.300 0.125 0.000 2.335 59 Y HA 0.318 4.868 4.550 -0.001 0.000 0.338 59 Y C -0.165 175.783 175.900 0.080 0.000 0.977 59 Y CA -0.798 57.376 58.100 0.123 0.000 1.114 59 Y CB 1.418 39.934 38.460 0.093 0.000 1.182 59 Y HN 0.580 nan 8.280 nan 0.000 0.463 60 D N 2.039 122.561 120.400 0.204 0.000 2.268 60 D HA 0.204 4.844 4.640 -0.001 0.000 0.249 60 D C -0.457 175.914 176.300 0.118 0.000 1.008 60 D CA -0.483 53.594 54.000 0.128 0.000 0.939 60 D CB 1.235 42.084 40.800 0.083 0.000 1.170 60 D HN 0.563 nan 8.370 nan 0.000 0.468 61 Q N -0.100 119.750 119.800 0.082 0.000 2.453 61 Q HA -0.159 4.180 4.340 -0.001 0.000 0.330 61 Q C -0.747 175.291 176.000 0.062 0.000 1.417 61 Q CA 0.390 56.230 55.803 0.062 0.000 0.902 61 Q CB -0.781 27.989 28.738 0.053 0.000 1.154 61 Q HN 0.322 nan 8.270 nan 0.000 0.395 62 I N 1.313 121.919 120.570 0.060 0.000 2.354 62 I HA 0.368 4.538 4.170 -0.001 0.000 0.292 62 I C 0.744 176.875 176.117 0.025 0.000 0.989 62 I CA -0.707 60.616 61.300 0.039 0.000 1.188 62 I CB 1.266 39.286 38.000 0.033 0.000 1.342 62 I HN 0.209 nan 8.210 nan 0.000 0.457 63 I N 6.871 127.450 120.570 0.015 0.000 2.474 63 I HA 0.362 4.532 4.170 -0.001 0.000 0.287 63 I C 0.102 176.224 176.117 0.007 0.000 1.048 63 I CA -0.019 61.289 61.300 0.013 0.000 1.383 63 I CB 1.323 39.330 38.000 0.011 0.000 1.412 63 I HN 0.455 nan 8.210 nan 0.000 0.531 64 I N 5.171 125.748 120.570 0.013 0.000 2.865 64 I HA 0.376 4.546 4.170 -0.001 0.000 0.302 64 I C -1.051 175.078 176.117 0.020 0.000 1.140 64 I CA -0.470 60.836 61.300 0.011 0.000 1.021 64 I CB 2.242 40.248 38.000 0.011 0.000 1.233 64 I HN 0.593 nan 8.210 nan 0.000 0.427 65 E N 6.924 127.136 120.200 0.020 0.000 2.165 65 E HA 0.475 4.825 4.350 -0.001 0.000 0.266 65 E C -1.593 175.034 176.600 0.044 0.000 0.889 65 E CA -0.668 55.753 56.400 0.035 0.000 0.756 65 E CB 1.582 31.296 29.700 0.024 0.000 1.131 65 E HN 0.489 nan 8.360 nan 0.000 0.411 66 I N 3.447 124.061 120.570 0.072 0.000 2.355 66 I HA 0.286 4.456 4.170 -0.001 0.000 0.288 66 I C 0.494 176.673 176.117 0.102 0.000 0.999 66 I CA -0.368 60.967 61.300 0.058 0.000 1.163 66 I CB 1.642 39.658 38.000 0.027 0.000 1.316 66 I HN 0.779 nan 8.210 nan 0.000 0.454 67 A N 4.974 127.841 122.820 0.079 0.000 2.665 67 A HA -0.103 4.216 4.320 -0.001 0.000 0.301 67 A C 1.500 179.204 177.584 0.201 0.000 1.509 67 A CA 1.083 53.184 52.037 0.108 0.000 0.789 67 A CB -1.773 17.275 19.000 0.080 0.000 1.024 67 A HN 1.727 nan 8.150 nan 0.000 0.460 68 G N -2.427 106.448 108.800 0.125 0.000 2.234 68 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.235 68 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.235 68 G C -0.095 174.787 174.900 -0.030 0.000 0.997 68 G CA 0.710 45.837 45.100 0.045 0.000 0.623 68 G HN 1.640 nan 8.290 nan 0.000 0.514 69 H N 0.852 119.923 119.070 0.001 0.000 2.541 69 H HA 0.569 5.125 4.556 -0.001 0.000 0.316 69 H C 0.347 175.676 175.328 0.001 0.000 1.043 69 H CA -0.461 55.587 56.048 0.001 0.000 1.232 69 H CB 1.395 31.158 29.762 0.002 0.000 1.406 69 H HN 0.147 nan 8.280 nan 0.000 0.469 70 K N 2.548 122.990 120.400 0.071 0.000 2.326 70 K HA 0.623 4.943 4.320 -0.001 0.000 0.275 70 K C -0.632 176.001 176.600 0.056 0.000 1.018 70 K CA -0.129 56.186 56.287 0.048 0.000 0.962 70 K CB 0.561 33.073 32.500 0.020 0.000 0.953 70 K HN 0.775 nan 8.250 nan 0.000 0.475 71 A N 3.946 126.791 122.820 0.042 0.000 2.588 71 A HA 0.666 4.986 4.320 -0.001 0.000 0.290 71 A C -1.632 175.969 177.584 0.028 0.000 1.136 71 A CA -0.825 51.233 52.037 0.036 0.000 0.681 71 A CB 1.086 20.108 19.000 0.037 0.000 1.282 71 A HN 0.727 nan 8.150 nan 0.000 0.421 72 I N -0.476 120.110 120.570 0.027 0.000 2.619 72 I HA 0.759 4.929 4.170 -0.001 0.000 0.292 72 I C 0.023 176.158 176.117 0.030 0.000 1.100 72 I CA 0.351 61.667 61.300 0.027 0.000 1.043 72 I CB 2.147 40.162 38.000 0.026 0.000 1.239 72 I HN 1.401 nan 8.210 nan 0.000 0.420 73 G N 3.470 112.291 108.800 0.035 0.000 2.340 73 G HA2 0.274 4.234 3.960 -0.001 0.000 0.299 73 G HA3 0.274 4.234 3.960 -0.001 0.000 0.299 73 G C -1.386 173.546 174.900 0.053 0.000 1.291 73 G CA -0.586 44.537 45.100 0.039 0.000 0.841 73 G HN 0.475 nan 8.290 nan 0.000 0.500 74 T N 0.137 114.726 114.554 0.058 0.000 2.897 74 T HA 0.531 4.881 4.350 -0.001 0.000 0.294 74 T C -0.197 174.552 174.700 0.081 0.000 1.004 74 T CA 0.007 62.155 62.100 0.080 0.000 1.106 74 T CB 1.364 70.275 68.868 0.071 0.000 0.949 74 T HN 0.577 nan 8.240 nan 0.000 0.520 75 V N 4.590 124.574 119.914 0.117 0.000 2.588 75 V HA 0.443 4.563 4.120 -0.001 0.000 0.304 75 V C -0.329 175.860 176.094 0.159 0.000 1.042 75 V CA -0.891 61.471 62.300 0.103 0.000 0.877 75 V CB 1.730 33.591 31.823 0.064 0.000 0.996 75 V HN 0.697 nan 8.190 nan 0.000 0.425 76 L N 4.965 126.253 121.223 0.110 0.000 2.295 76 L HA 0.695 5.035 4.340 -0.001 0.000 0.285 76 L C -0.678 176.248 176.870 0.092 0.000 1.035 76 L CA -0.775 54.132 54.840 0.111 0.000 0.806 76 L CB 1.786 43.886 42.059 0.069 0.000 1.214 76 L HN 0.333 nan 8.230 nan 0.000 0.426 77 V N 2.070 122.047 119.914 0.106 0.000 2.448 77 V HA 0.948 5.067 4.120 -0.001 0.000 0.295 77 V C 0.356 176.452 176.094 0.004 0.000 1.025 77 V CA -0.243 62.088 62.300 0.051 0.000 0.859 77 V CB 1.317 33.183 31.823 0.073 0.000 0.988 77 V HN 1.022 nan 8.190 nan 0.000 0.431 78 G N 5.067 113.861 108.800 -0.009 0.000 2.321 78 G HA2 0.416 4.376 3.960 -0.001 0.000 0.296 78 G HA3 0.416 4.376 3.960 -0.001 0.000 0.296 78 G C -3.169 171.723 174.900 -0.012 0.000 1.287 78 G CA -0.497 44.593 45.100 -0.018 0.000 0.846 78 G HN 0.395 nan 8.290 nan 0.000 0.508 79 P HA 0.202 nan 4.420 nan 0.000 0.218 79 P C 0.233 177.530 177.300 -0.005 0.000 1.793 79 P CA 0.223 63.319 63.100 -0.007 0.000 0.941 79 P CB -0.064 31.635 31.700 -0.002 0.000 1.919 80 T N 2.251 116.801 114.554 -0.007 0.000 2.884 80 T HA 0.228 4.578 4.350 -0.001 0.000 0.298 80 T C -0.827 173.867 174.700 -0.010 0.000 0.998 80 T CA -1.568 60.526 62.100 -0.009 0.000 1.124 80 T CB 0.439 69.302 68.868 -0.009 0.000 0.931 80 T HN 0.121 nan 8.240 nan 0.000 0.531 81 P HA 0.245 nan 4.420 nan 0.000 0.233 81 P C -0.292 177.002 177.300 -0.010 0.000 1.167 81 P CA 0.138 63.232 63.100 -0.010 0.000 0.770 81 P CB 0.218 31.912 31.700 -0.011 0.000 0.837 82 A N 0.048 122.861 122.820 -0.012 0.000 2.455 82 A HA 0.462 4.782 4.320 -0.001 0.000 0.300 82 A C -0.615 176.963 177.584 -0.011 0.000 1.040 82 A CA -0.732 51.298 52.037 -0.011 0.000 0.697 82 A CB 0.835 19.828 19.000 -0.012 0.000 1.265 82 A HN -0.142 nan 8.150 nan 0.000 0.407 83 N N 1.787 120.481 118.700 -0.010 0.000 2.447 83 N HA 0.363 5.102 4.740 -0.001 0.000 0.263 83 N C -0.229 175.276 175.510 -0.009 0.000 1.226 83 N CA 0.497 53.541 53.050 -0.009 0.000 0.906 83 N CB 0.467 38.948 38.487 -0.010 0.000 1.060 83 N HN 0.729 nan 8.380 nan 0.000 0.468 84 I N -1.314 119.252 120.570 -0.008 0.000 2.647 84 I HA 0.488 4.657 4.170 -0.001 0.000 0.295 84 I C -0.899 175.214 176.117 -0.006 0.000 1.078 84 I CA -1.039 60.256 61.300 -0.009 0.000 1.048 84 I CB 1.913 39.906 38.000 -0.011 0.000 1.239 84 I HN 0.030 nan 8.210 nan 0.000 0.421 85 I N 4.816 125.381 120.570 -0.007 0.000 2.297 85 I HA 0.484 4.654 4.170 -0.001 0.000 0.291 85 I C 0.902 177.014 176.117 -0.008 0.000 1.033 85 I CA 0.051 61.347 61.300 -0.006 0.000 1.253 85 I CB 0.430 38.425 38.000 -0.009 0.000 1.396 85 I HN 0.896 nan 8.210 nan 0.000 0.476 86 G N 5.797 114.595 108.800 -0.003 0.000 2.568 86 G HA2 0.396 4.356 3.960 -0.001 0.000 0.293 86 G HA3 0.396 4.356 3.960 -0.001 0.000 0.293 86 G C 0.855 175.753 174.900 -0.003 0.000 1.347 86 G CA -0.507 44.590 45.100 -0.004 0.000 1.039 86 G HN 0.540 nan 8.290 nan 0.000 0.523 87 R N 0.161 120.660 120.500 -0.002 0.000 2.148 87 R HA -0.109 4.231 4.340 -0.001 0.000 0.227 87 R C 2.341 178.643 176.300 0.003 0.000 1.103 87 R CA 1.281 57.380 56.100 -0.002 0.000 0.983 87 R CB -0.142 30.158 30.300 -0.000 0.000 0.874 87 R HN 0.686 nan 8.270 nan 0.000 0.451 88 N N 1.125 119.830 118.700 0.008 0.000 2.289 88 N HA -0.185 4.555 4.740 -0.001 0.000 0.184 88 N C 1.431 176.949 175.510 0.012 0.000 1.016 88 N CA 1.378 54.435 53.050 0.013 0.000 0.872 88 N CB -0.107 38.392 38.487 0.019 0.000 0.973 88 N HN 0.301 nan 8.380 nan 0.000 0.433 89 L N -0.364 120.865 121.223 0.009 0.000 2.537 89 L HA 0.249 4.588 4.340 -0.001 0.000 0.224 89 L C 2.311 179.180 176.870 -0.002 0.000 1.065 89 L CA -0.072 54.773 54.840 0.008 0.000 0.860 89 L CB -0.020 42.045 42.059 0.010 0.000 1.086 89 L HN -0.044 nan 8.230 nan 0.000 0.482 90 L N 0.184 121.402 121.223 -0.009 0.000 2.083 90 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 90 L C 2.806 179.664 176.870 -0.020 0.000 1.083 90 L CA 1.964 56.791 54.840 -0.022 0.000 0.752 90 L CB -0.989 41.057 42.059 -0.022 0.000 0.899 90 L HN 0.447 nan 8.230 nan 0.000 0.433 91 T N -3.593 110.956 114.554 -0.009 0.000 2.788 91 T HA -0.213 4.137 4.350 -0.001 0.000 0.268 91 T C 1.827 176.526 174.700 -0.002 0.000 1.044 91 T CA 0.875 62.972 62.100 -0.006 0.000 1.139 91 T CB -0.226 68.642 68.868 0.000 0.000 0.867 91 T HN 0.250 nan 8.240 nan 0.000 0.454 92 Q N 1.271 121.073 119.800 0.004 0.000 2.230 92 Q HA 0.149 4.489 4.340 -0.001 0.000 0.202 92 Q C 2.378 178.392 176.000 0.023 0.000 0.963 92 Q CA 0.989 56.801 55.803 0.015 0.000 0.866 92 Q CB -0.410 28.341 28.738 0.021 0.000 0.931 92 Q HN 0.909 nan 8.270 nan 0.000 0.452 93 I N -3.988 116.583 120.570 0.002 0.000 3.812 93 I HA 0.360 4.530 4.170 -0.001 0.000 0.320 93 I C 0.784 176.875 176.117 -0.043 0.000 1.276 93 I CA 0.598 61.891 61.300 -0.012 0.000 1.164 93 I CB -0.094 37.849 38.000 -0.094 0.000 1.009 93 I HN 0.123 nan 8.210 nan 0.000 0.431 94 G N 1.701 110.487 108.800 -0.022 0.000 2.147 94 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.244 94 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.244 94 G C 0.366 175.241 174.900 -0.041 0.000 1.005 94 G CA 0.025 45.112 45.100 -0.020 0.000 0.713 94 G HN 0.950 nan 8.290 nan 0.000 0.515 95 A N 0.187 122.974 122.820 -0.055 0.000 2.440 95 A HA 0.782 5.102 4.320 -0.001 0.000 0.251 95 A C 0.814 178.377 177.584 -0.034 0.000 1.089 95 A CA 1.186 53.190 52.037 -0.056 0.000 0.779 95 A CB 0.442 19.406 19.000 -0.060 0.000 1.022 95 A HN 1.873 nan 8.150 nan 0.000 0.492 96 T N 0.157 114.693 114.554 -0.030 0.000 2.903 96 T HA 0.629 4.979 4.350 -0.001 0.000 0.299 96 T C -0.547 174.147 174.700 -0.011 0.000 1.093 96 T CA -0.731 61.356 62.100 -0.021 0.000 1.002 96 T CB 0.966 69.818 68.868 -0.026 0.000 1.127 96 T HN 0.469 nan 8.240 nan 0.000 0.488 97 L N 2.362 123.589 121.223 0.006 0.000 2.289 97 L HA 0.512 4.852 4.340 -0.001 0.000 0.285 97 L C -0.181 176.711 176.870 0.036 0.000 1.049 97 L CA -0.739 54.127 54.840 0.044 0.000 0.804 97 L CB 0.843 42.958 42.059 0.094 0.000 1.195 97 L HN 0.723 nan 8.230 nan 0.000 0.428 98 N N 4.790 123.528 118.700 0.063 0.000 2.295 98 N HA 0.611 5.351 4.740 -0.001 0.000 0.293 98 N C -1.222 174.362 175.510 0.122 0.000 1.040 98 N CA -0.292 52.756 53.050 -0.002 0.000 0.840 98 N CB 2.657 41.130 38.487 -0.023 0.000 1.468 98 N HN 0.366 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574