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 2o4l_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGV DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.112 63.100 0.021 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 Q N 0.843 120.649 119.800 0.010 0.000 2.347 2 Q HA 0.633 4.969 4.340 -0.007 0.000 0.262 2 Q C -1.030 174.974 176.000 0.006 0.000 0.980 2 Q CA -0.540 55.267 55.803 0.005 0.000 0.867 2 Q CB 0.585 29.331 28.738 0.014 0.000 1.242 2 Q HN 0.359 nan 8.270 nan 0.000 0.453 3 I N 4.318 124.882 120.570 -0.010 0.000 2.330 3 I HA 0.255 4.420 4.170 -0.007 0.000 0.289 3 I C 0.643 176.734 176.117 -0.044 0.000 1.001 3 I CA -0.704 60.588 61.300 -0.014 0.000 1.193 3 I CB 1.577 39.565 38.000 -0.021 0.000 1.345 3 I HN 0.688 nan 8.210 nan 0.000 0.461 4 T N 3.607 118.137 114.554 -0.041 0.000 2.788 4 T HA 0.458 4.804 4.350 -0.007 0.000 0.280 4 T C 0.444 175.011 174.700 -0.222 0.000 0.984 4 T CA -0.512 61.492 62.100 -0.159 0.000 0.972 4 T CB 1.257 70.064 68.868 -0.101 0.000 1.039 4 T HN 0.502 nan 8.240 nan 0.000 0.530 5 L N -0.512 120.431 121.223 -0.466 0.000 3.122 5 L HA 0.332 4.668 4.340 -0.007 0.000 0.274 5 L C 1.146 177.838 176.870 -0.296 0.000 1.222 5 L CA -0.580 54.060 54.840 -0.333 0.000 1.028 5 L CB -0.120 41.755 42.059 -0.306 0.000 1.386 5 L HN 0.773 nan 8.230 nan 0.000 0.578 6 W N 1.806 123.100 121.300 -0.010 0.000 2.374 6 W HA -0.113 4.542 4.660 -0.009 0.000 0.288 6 W C 1.319 177.832 176.519 -0.010 0.000 1.218 6 W CA 0.406 57.745 57.345 -0.010 0.000 1.245 6 W CB 0.030 29.486 29.460 -0.007 0.000 1.126 6 W HN 0.119 nan 8.180 nan 0.000 0.545 7 K N -0.177 120.320 120.400 0.162 0.000 2.378 7 K HA 0.543 4.859 4.320 -0.007 0.000 0.244 7 K C -0.327 176.292 176.600 0.032 0.000 1.039 7 K CA -1.075 55.266 56.287 0.090 0.000 0.863 7 K CB 0.919 33.473 32.500 0.090 0.000 1.326 7 K HN -0.276 nan 8.250 nan 0.000 0.460 8 R N 1.397 121.909 120.500 0.020 0.000 2.538 8 R HA 0.063 4.399 4.340 -0.007 0.000 0.282 8 R C -1.915 174.384 176.300 -0.001 0.000 1.009 8 R CA -1.168 54.932 56.100 0.001 0.000 1.063 8 R CB -0.053 30.247 30.300 0.001 0.000 0.945 8 R HN 0.463 nan 8.270 nan 0.000 0.414 9 P HA 0.058 nan 4.420 nan 0.000 0.244 9 P C -0.758 176.536 177.300 -0.010 0.000 1.769 9 P CA 0.183 63.274 63.100 -0.015 0.000 1.102 9 P CB 0.124 31.806 31.700 -0.030 0.000 1.937 10 L N 3.315 124.537 121.223 -0.002 0.000 2.312 10 L HA 0.519 4.854 4.340 -0.007 0.000 0.281 10 L C 0.885 177.756 176.870 0.002 0.000 1.070 10 L CA -0.769 54.071 54.840 -0.001 0.000 0.805 10 L CB 1.517 43.577 42.059 0.002 0.000 1.174 10 L HN 0.130 nan 8.230 nan 0.000 0.434 11 V N -0.905 119.009 119.914 0.001 0.000 3.160 11 V HA 0.607 4.722 4.120 -0.007 0.000 0.310 11 V C -0.162 175.935 176.094 0.005 0.000 1.181 11 V CA -0.697 61.606 62.300 0.005 0.000 1.047 11 V CB 1.913 33.739 31.823 0.004 0.000 1.068 11 V HN 0.623 nan 8.190 nan 0.000 0.441 12 T N 3.902 118.462 114.554 0.010 0.000 2.817 12 T HA 0.669 5.014 4.350 -0.007 0.000 0.293 12 T C 0.016 174.722 174.700 0.011 0.000 0.964 12 T CA 0.115 62.220 62.100 0.008 0.000 1.085 12 T CB 0.460 69.334 68.868 0.010 0.000 0.921 12 T HN 0.939 nan 8.240 nan 0.000 0.502 13 I N -0.189 120.384 120.570 0.005 0.000 2.797 13 I HA 0.785 4.951 4.170 -0.007 0.000 0.307 13 I C -0.592 175.525 176.117 0.000 0.000 1.033 13 I CA -1.296 60.008 61.300 0.005 0.000 1.071 13 I CB 2.113 40.113 38.000 0.001 0.000 1.255 13 I HN 0.362 nan 8.210 nan 0.000 0.445 14 K N 5.270 125.670 120.400 0.001 0.000 2.413 14 K HA 0.734 5.050 4.320 -0.007 0.000 0.257 14 K C -1.716 174.878 176.600 -0.010 0.000 0.946 14 K CA -0.658 55.626 56.287 -0.005 0.000 0.823 14 K CB 1.955 34.453 32.500 -0.002 0.000 1.109 14 K HN 0.826 nan 8.250 nan 0.000 0.427 15 I N 2.517 123.075 120.570 -0.020 0.000 2.743 15 I HA 0.337 4.503 4.170 -0.007 0.000 0.292 15 I C 0.169 176.261 176.117 -0.043 0.000 1.343 15 I CA -0.016 61.266 61.300 -0.030 0.000 1.038 15 I CB 1.854 39.832 38.000 -0.037 0.000 1.311 15 I HN 0.836 nan 8.210 nan 0.000 0.426 16 G N 4.676 113.448 108.800 -0.047 0.000 2.341 16 G HA2 -0.089 3.866 3.960 -0.007 0.000 0.292 16 G HA3 -0.089 3.866 3.960 -0.007 0.000 0.292 16 G C 1.058 175.934 174.900 -0.040 0.000 1.021 16 G CA 0.679 45.746 45.100 -0.055 0.000 0.905 16 G HN 2.200 nan 8.290 nan 0.000 0.508 17 G N -2.176 106.608 108.800 -0.028 0.000 2.162 17 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.260 17 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.260 17 G C 0.187 175.074 174.900 -0.021 0.000 0.976 17 G CA 1.147 46.235 45.100 -0.021 0.000 0.655 17 G HN 1.184 nan 8.290 nan 0.000 0.533 18 Q N -0.879 118.906 119.800 -0.025 0.000 2.345 18 Q HA 0.741 5.077 4.340 -0.007 0.000 0.268 18 Q C -0.304 175.685 176.000 -0.018 0.000 1.054 18 Q CA -0.857 54.932 55.803 -0.023 0.000 0.835 18 Q CB 2.103 30.823 28.738 -0.030 0.000 1.339 18 Q HN 0.276 nan 8.270 nan 0.000 0.447 19 L N 2.075 123.289 121.223 -0.014 0.000 2.282 19 L HA 0.514 4.850 4.340 -0.007 0.000 0.288 19 L C -0.400 176.463 176.870 -0.011 0.000 1.033 19 L CA -0.231 54.603 54.840 -0.010 0.000 0.807 19 L CB 0.949 43.005 42.059 -0.006 0.000 1.209 19 L HN 0.400 nan 8.230 nan 0.000 0.423 20 K N 2.072 122.466 120.400 -0.010 0.000 2.482 20 K HA 0.408 4.724 4.320 -0.007 0.000 0.257 20 K C -1.210 175.386 176.600 -0.007 0.000 0.969 20 K CA -0.895 55.385 56.287 -0.011 0.000 0.842 20 K CB 2.738 35.228 32.500 -0.017 0.000 1.359 20 K HN 0.429 nan 8.250 nan 0.000 0.441 21 E N 1.125 121.321 120.200 -0.007 0.000 2.227 21 E HA 0.525 4.870 4.350 -0.007 0.000 0.282 21 E C -1.520 175.076 176.600 -0.007 0.000 1.015 21 E CA -0.527 55.870 56.400 -0.004 0.000 0.823 21 E CB 1.234 30.932 29.700 -0.003 0.000 1.081 21 E HN 0.613 nan 8.360 nan 0.000 0.396 22 A N 4.057 126.873 122.820 -0.006 0.000 2.515 22 A HA 0.507 4.822 4.320 -0.007 0.000 0.296 22 A C -1.680 175.899 177.584 -0.008 0.000 1.094 22 A CA -0.802 51.230 52.037 -0.008 0.000 0.718 22 A CB 1.357 20.352 19.000 -0.008 0.000 1.307 22 A HN 0.584 nan 8.150 nan 0.000 0.408 23 L N 1.637 122.854 121.223 -0.011 0.000 2.265 23 L HA 0.513 4.849 4.340 -0.007 0.000 0.288 23 L C -0.706 176.154 176.870 -0.017 0.000 1.058 23 L CA -0.198 54.633 54.840 -0.013 0.000 0.809 23 L CB 0.537 42.587 42.059 -0.015 0.000 1.179 23 L HN 0.576 nan 8.230 nan 0.000 0.429 24 L N 5.167 126.378 121.223 -0.020 0.000 2.385 24 L HA 0.256 4.591 4.340 -0.007 0.000 0.281 24 L C -0.381 176.473 176.870 -0.026 0.000 1.106 24 L CA 0.022 54.848 54.840 -0.024 0.000 0.856 24 L CB 0.218 42.260 42.059 -0.029 0.000 1.186 24 L HN 0.598 nan 8.230 nan 0.000 0.453 25 D N 2.035 122.421 120.400 -0.024 0.000 2.454 25 D HA 0.105 4.741 4.640 -0.007 0.000 0.247 25 D C 1.147 177.433 176.300 -0.024 0.000 1.129 25 D CA -0.420 53.565 54.000 -0.026 0.000 0.877 25 D CB 1.481 42.267 40.800 -0.024 0.000 1.082 25 D HN 0.566 nan 8.370 nan 0.000 0.537 26 T N -0.171 114.368 114.554 -0.025 0.000 3.035 26 T HA 0.024 4.369 4.350 -0.007 0.000 0.268 26 T C 1.754 176.442 174.700 -0.018 0.000 1.109 26 T CA 0.771 62.859 62.100 -0.019 0.000 1.119 26 T CB 0.069 68.927 68.868 -0.017 0.000 0.900 26 T HN 0.300 nan 8.240 nan 0.000 0.503 27 G N 1.000 109.785 108.800 -0.024 0.000 2.551 27 G HA2 0.425 4.381 3.960 -0.007 0.000 0.216 27 G HA3 0.425 4.381 3.960 -0.007 0.000 0.216 27 G C 0.614 175.499 174.900 -0.025 0.000 1.137 27 G CA 0.081 45.166 45.100 -0.026 0.000 0.798 27 G HN 0.820 nan 8.290 nan 0.000 0.536 28 A N 0.711 123.517 122.820 -0.023 0.000 2.320 28 A HA 0.476 4.791 4.320 -0.007 0.000 0.287 28 A C 0.843 178.419 177.584 -0.013 0.000 1.181 28 A CA -0.351 51.672 52.037 -0.022 0.000 0.831 28 A CB 0.588 19.576 19.000 -0.021 0.000 1.102 28 A HN 0.083 nan 8.150 nan 0.000 0.513 29 D N 0.988 121.382 120.400 -0.011 0.000 2.144 29 D HA -0.055 4.580 4.640 -0.007 0.000 0.199 29 D C -0.047 176.255 176.300 0.004 0.000 0.984 29 D CA 1.572 55.572 54.000 -0.002 0.000 0.834 29 D CB 0.176 40.977 40.800 0.003 0.000 0.955 29 D HN 0.613 nan 8.370 nan 0.000 0.465 30 D N -0.794 119.608 120.400 0.004 0.000 2.423 30 D HA 0.276 4.911 4.640 -0.007 0.000 0.235 30 D C -0.392 175.914 176.300 0.010 0.000 1.011 30 D CA -0.363 53.645 54.000 0.013 0.000 0.963 30 D CB 1.507 42.320 40.800 0.021 0.000 1.349 30 D HN -0.288 nan 8.370 nan 0.000 0.508 31 T N 0.537 115.101 114.554 0.017 0.000 2.767 31 T HA 0.490 4.835 4.350 -0.007 0.000 0.288 31 T C -0.215 174.497 174.700 0.020 0.000 0.963 31 T CA -0.472 61.636 62.100 0.014 0.000 1.019 31 T CB 0.726 69.604 68.868 0.016 0.000 0.923 31 T HN 0.052 nan 8.240 nan 0.000 0.468 32 V N 5.329 125.249 119.914 0.010 0.000 2.577 32 V HA 0.525 4.641 4.120 -0.007 0.000 0.303 32 V C -0.443 175.652 176.094 0.001 0.000 1.042 32 V CA -0.918 61.389 62.300 0.012 0.000 0.872 32 V CB 1.595 33.422 31.823 0.007 0.000 0.998 32 V HN 0.728 nan 8.190 nan 0.000 0.423 33 L N 2.708 123.931 121.223 -0.000 0.000 2.333 33 L HA 0.614 4.950 4.340 -0.007 0.000 0.269 33 L C 0.451 177.311 176.870 -0.017 0.000 1.010 33 L CA -0.776 54.056 54.840 -0.014 0.000 0.818 33 L CB 2.162 44.206 42.059 -0.026 0.000 1.306 33 L HN 0.618 nan 8.230 nan 0.000 0.430 34 E N 1.025 121.212 120.200 -0.021 0.000 2.425 34 E HA 0.020 4.366 4.350 -0.007 0.000 0.258 34 E C -0.465 176.115 176.600 -0.034 0.000 1.151 34 E CA -0.505 55.881 56.400 -0.023 0.000 0.958 34 E CB 0.481 30.169 29.700 -0.021 0.000 0.968 34 E HN 0.343 nan 8.360 nan 0.000 0.451 35 E N 1.535 121.714 120.200 -0.035 0.000 2.608 35 E HA -0.053 4.292 4.350 -0.007 0.000 0.259 35 E C 0.015 176.582 176.600 -0.055 0.000 0.951 35 E CA 0.979 57.352 56.400 -0.046 0.000 0.945 35 E CB 0.108 29.783 29.700 -0.042 0.000 0.916 35 E HN 0.409 nan 8.360 nan 0.000 0.477 36 M N -0.614 118.940 119.600 -0.076 0.000 2.790 36 M HA 0.317 4.793 4.480 -0.007 0.000 0.272 36 M C -0.746 175.477 176.300 -0.127 0.000 1.168 36 M CA -0.899 54.347 55.300 -0.091 0.000 0.829 36 M CB 1.832 34.375 32.600 -0.096 0.000 1.675 36 M HN 0.137 nan 8.290 nan 0.000 0.505 37 S N 1.213 116.841 115.700 -0.121 0.000 2.537 37 S HA 0.801 5.267 4.470 -0.007 0.000 0.275 37 S C -0.995 173.465 174.600 -0.233 0.000 1.272 37 S CA -0.546 57.572 58.200 -0.137 0.000 1.050 37 S CB 0.431 63.589 63.200 -0.070 0.000 0.961 37 S HN 0.623 nan 8.310 nan 0.000 0.496 38 L N 4.917 125.912 121.223 -0.379 0.000 2.371 38 L HA 0.599 4.934 4.340 -0.007 0.000 0.262 38 L C -2.120 174.634 176.870 -0.192 0.000 1.006 38 L CA -2.206 52.358 54.840 -0.459 0.000 0.818 38 L CB 2.481 43.943 42.059 -0.995 0.000 1.354 38 L HN 0.568 nan 8.230 nan 0.000 0.415 39 P HA 0.449 nan 4.420 nan 0.000 0.277 39 P C 0.003 177.419 177.300 0.195 0.000 1.240 39 P CA 0.224 63.367 63.100 0.072 0.000 0.798 39 P CB 1.407 33.129 31.700 0.038 0.000 0.979 40 G N 1.071 110.001 108.800 0.217 0.000 2.627 40 G HA2 -0.125 3.830 3.960 -0.007 0.000 0.214 40 G HA3 -0.125 3.830 3.960 -0.007 0.000 0.214 40 G C -0.732 174.337 174.900 0.283 0.000 1.331 40 G CA -0.871 44.359 45.100 0.216 0.000 0.891 40 G HN 0.677 nan 8.290 nan 0.000 0.539 41 R N 0.092 120.693 120.500 0.170 0.000 2.582 41 R HA 0.527 4.862 4.340 -0.007 0.000 0.271 41 R C 0.334 176.660 176.300 0.043 0.000 1.078 41 R CA 0.386 56.514 56.100 0.046 0.000 1.127 41 R CB 0.661 30.940 30.300 -0.036 0.000 1.038 41 R HN 0.896 nan 8.270 nan 0.000 0.500 42 W N 0.485 121.638 121.300 -0.246 0.000 3.075 42 W HA 0.556 5.212 4.660 -0.007 0.000 0.334 42 W C -1.274 175.090 176.519 -0.257 0.000 1.243 42 W CA -1.017 56.053 57.345 -0.458 0.000 1.170 42 W CB 0.888 29.716 29.460 -1.054 0.000 1.452 42 W HN 0.484 nan 8.180 nan 0.000 0.572 43 K N 1.123 121.545 120.400 0.037 0.000 2.508 43 K HA 0.613 4.928 4.320 -0.007 0.000 0.260 43 K C -2.964 173.778 176.600 0.236 0.000 0.949 43 K CA -1.816 54.453 56.287 -0.030 0.000 0.834 43 K CB 2.678 35.126 32.500 -0.087 0.000 1.365 43 K HN 0.017 nan 8.250 nan 0.000 0.437 44 P HA 0.148 nan 4.420 nan 0.000 0.274 44 P C -1.307 176.062 177.300 0.114 0.000 1.231 44 P CA -0.252 62.977 63.100 0.216 0.000 0.790 44 P CB 0.984 32.795 31.700 0.186 0.000 0.951 45 K N 1.619 122.080 120.400 0.103 0.000 2.546 45 K HA 0.494 4.809 4.320 -0.007 0.000 0.264 45 K C -1.139 175.518 176.600 0.094 0.000 0.937 45 K CA -0.745 55.593 56.287 0.084 0.000 0.833 45 K CB 1.605 34.154 32.500 0.083 0.000 1.378 45 K HN 0.341 nan 8.250 nan 0.000 0.432 46 M N 5.101 124.766 119.600 0.107 0.000 2.294 46 M HA 0.444 4.920 4.480 -0.007 0.000 0.335 46 M C -0.305 176.155 176.300 0.266 0.000 1.079 46 M CA -0.740 54.665 55.300 0.175 0.000 0.982 46 M CB 0.869 33.538 32.600 0.116 0.000 1.651 46 M HN 0.612 nan 8.290 nan 0.000 0.437 47 I N -0.582 120.147 120.570 0.265 0.000 2.828 47 I HA 0.949 5.115 4.170 -0.007 0.000 0.302 47 I C 0.007 176.056 176.117 -0.113 0.000 1.101 47 I CA -0.918 60.466 61.300 0.140 0.000 1.031 47 I CB 2.313 40.343 38.000 0.050 0.000 1.231 47 I HN 0.626 nan 8.210 nan 0.000 0.427 48 G N 1.902 110.468 108.800 -0.391 0.000 2.367 48 G HA2 0.690 4.646 3.960 -0.007 0.000 0.314 48 G HA3 0.690 4.646 3.960 -0.007 0.000 0.314 48 G C -0.450 174.231 174.900 -0.366 0.000 1.130 48 G CA -0.447 44.193 45.100 -0.767 0.000 0.864 48 G HN 1.088 nan 8.290 nan 0.000 0.486 49 G N -0.763 107.845 108.800 -0.321 0.000 3.105 49 G HA2 0.426 4.381 3.960 -0.007 0.000 0.277 49 G HA3 0.426 4.381 3.960 -0.007 0.000 0.277 49 G C 0.636 175.446 174.900 -0.150 0.000 1.375 49 G CA 0.104 45.099 45.100 -0.176 0.000 0.962 49 G HN 0.829 nan 8.290 nan 0.000 0.541 50 V N 0.052 119.910 119.914 -0.094 0.000 2.867 50 V HA 0.121 4.237 4.120 -0.007 0.000 0.260 50 V C 1.877 177.935 176.094 -0.061 0.000 1.099 50 V CA 2.558 64.816 62.300 -0.070 0.000 1.122 50 V CB -0.159 31.634 31.823 -0.049 0.000 0.708 50 V HN 0.900 nan 8.190 nan 0.000 0.490 51 G N -1.868 106.894 108.800 -0.063 0.000 3.735 51 G HA2 0.558 4.514 3.960 -0.007 0.000 0.283 51 G HA3 0.558 4.514 3.960 -0.007 0.000 0.283 51 G C 0.482 175.367 174.900 -0.025 0.000 1.007 51 G CA 0.541 45.619 45.100 -0.036 0.000 0.821 51 G HN 1.128 nan 8.290 nan 0.000 0.505 52 G N -0.220 108.540 108.800 -0.067 0.000 2.384 52 G HA2 0.036 3.991 3.960 -0.007 0.000 0.204 52 G HA3 0.036 3.991 3.960 -0.007 0.000 0.204 52 G C -0.886 173.928 174.900 -0.143 0.000 1.237 52 G CA -1.017 44.066 45.100 -0.028 0.000 1.060 52 G HN 0.282 nan 8.290 nan 0.000 0.514 53 F N 0.985 120.937 119.950 0.004 0.000 2.425 53 F HA 0.773 5.296 4.527 -0.007 0.000 0.331 53 F C 1.104 176.908 175.800 0.006 0.000 1.085 53 F CA -0.262 57.742 58.000 0.006 0.000 1.028 53 F CB 1.658 40.662 39.000 0.007 0.000 1.177 53 F HN 0.622 nan 8.300 nan 0.000 0.487 54 I N -0.511 120.161 120.570 0.171 0.000 2.785 54 I HA 0.551 4.716 4.170 -0.007 0.000 0.302 54 I C -0.983 175.206 176.117 0.119 0.000 1.069 54 I CA -1.142 60.225 61.300 0.112 0.000 1.045 54 I CB 2.105 40.136 38.000 0.051 0.000 1.236 54 I HN 0.448 nan 8.210 nan 0.000 0.429 55 K N 4.429 124.879 120.400 0.085 0.000 2.234 55 K HA 0.636 4.951 4.320 -0.007 0.000 0.282 55 K C -0.765 175.864 176.600 0.049 0.000 1.039 55 K CA -0.545 55.785 56.287 0.072 0.000 0.928 55 K CB 1.396 33.931 32.500 0.057 0.000 1.039 55 K HN 0.686 nan 8.250 nan 0.000 0.470 56 V N 0.789 120.734 119.914 0.053 0.000 3.141 56 V HA 0.619 4.735 4.120 -0.007 0.000 0.312 56 V C -0.948 175.161 176.094 0.025 0.000 1.157 56 V CA -1.282 61.036 62.300 0.030 0.000 1.041 56 V CB 1.774 33.624 31.823 0.044 0.000 1.071 56 V HN 0.760 nan 8.190 nan 0.000 0.441 57 R N 1.426 121.908 120.500 -0.029 0.000 2.346 57 R HA 0.479 4.815 4.340 -0.007 0.000 0.311 57 R C -0.640 175.671 176.300 0.018 0.000 0.983 57 R CA -0.434 55.618 56.100 -0.080 0.000 0.880 57 R CB 1.676 31.675 30.300 -0.503 0.000 1.100 57 R HN 0.883 nan 8.270 nan 0.000 0.453 58 Q N 3.432 123.259 119.800 0.045 0.000 2.331 58 Q HA 0.197 4.533 4.340 -0.007 0.000 0.257 58 Q C -1.471 174.527 176.000 -0.003 0.000 0.957 58 Q CA -0.450 55.395 55.803 0.069 0.000 0.923 58 Q CB 0.701 29.484 28.738 0.075 0.000 1.212 58 Q HN 0.512 nan 8.270 nan 0.000 0.443 59 Y N 2.543 122.917 120.300 0.124 0.000 2.331 59 Y HA 0.312 4.860 4.550 -0.004 0.000 0.338 59 Y C -0.135 175.813 175.900 0.080 0.000 0.992 59 Y CA -0.756 57.418 58.100 0.123 0.000 1.121 59 Y CB 1.395 39.910 38.460 0.091 0.000 1.184 59 Y HN 0.570 nan 8.280 nan 0.000 0.469 60 D N 2.417 122.935 120.400 0.196 0.000 2.268 60 D HA 0.201 4.837 4.640 -0.007 0.000 0.249 60 D C -0.425 175.944 176.300 0.115 0.000 1.008 60 D CA -0.420 53.656 54.000 0.126 0.000 0.939 60 D CB 1.299 42.147 40.800 0.080 0.000 1.170 60 D HN 0.581 nan 8.370 nan 0.000 0.468 61 Q N -0.069 119.779 119.800 0.081 0.000 2.460 61 Q HA -0.155 4.180 4.340 -0.007 0.000 0.311 61 Q C -0.714 175.325 176.000 0.064 0.000 1.396 61 Q CA 0.385 56.226 55.803 0.063 0.000 0.838 61 Q CB -0.867 27.903 28.738 0.054 0.000 1.140 61 Q HN 0.347 nan 8.270 nan 0.000 0.415 62 I N 1.306 121.913 120.570 0.061 0.000 2.354 62 I HA 0.325 4.490 4.170 -0.007 0.000 0.292 62 I C 0.680 176.812 176.117 0.025 0.000 0.989 62 I CA -0.650 60.675 61.300 0.042 0.000 1.188 62 I CB 1.296 39.318 38.000 0.036 0.000 1.342 62 I HN 0.228 nan 8.210 nan 0.000 0.457 63 L N 6.911 128.143 121.223 0.016 0.000 2.397 63 L HA 0.461 4.797 4.340 -0.007 0.000 0.271 63 L C -0.042 176.831 176.870 0.005 0.000 1.148 63 L CA 0.096 54.943 54.840 0.012 0.000 0.825 63 L CB 1.126 43.191 42.059 0.010 0.000 1.117 63 L HN 0.494 nan 8.230 nan 0.000 0.456 64 I N 1.864 122.441 120.570 0.010 0.000 2.913 64 I HA 0.331 4.497 4.170 -0.007 0.000 0.302 64 I C -1.293 174.835 176.117 0.018 0.000 1.246 64 I CA -0.384 60.921 61.300 0.009 0.000 1.010 64 I CB 2.677 40.682 38.000 0.009 0.000 1.259 64 I HN 0.650 nan 8.210 nan 0.000 0.434 65 E N 6.713 126.924 120.200 0.018 0.000 2.218 65 E HA 0.532 4.878 4.350 -0.007 0.000 0.263 65 E C -1.737 174.885 176.600 0.038 0.000 0.879 65 E CA -0.611 55.807 56.400 0.031 0.000 0.762 65 E CB 1.709 31.421 29.700 0.020 0.000 1.166 65 E HN 0.483 nan 8.360 nan 0.000 0.415 66 I N 4.142 124.749 120.570 0.062 0.000 2.382 66 I HA 0.188 4.354 4.170 -0.007 0.000 0.286 66 I C 0.084 176.252 176.117 0.085 0.000 1.002 66 I CA -0.705 60.625 61.300 0.050 0.000 1.135 66 I CB 1.621 39.636 38.000 0.026 0.000 1.288 66 I HN 0.773 nan 8.210 nan 0.000 0.448 67 C N 6.022 125.361 119.300 0.066 0.000 4.114 67 C HA -0.188 4.268 4.460 -0.007 0.000 0.300 67 C C 1.600 176.698 174.990 0.179 0.000 1.423 67 C CA 0.838 59.909 59.018 0.089 0.000 2.034 67 C CB -2.317 25.457 27.740 0.056 0.000 1.299 67 C HN 1.351 nan 8.230 nan 0.000 0.727 68 G N -0.298 108.574 108.800 0.120 0.000 2.176 68 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.253 68 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.253 68 G C -0.092 174.800 174.900 -0.013 0.000 0.979 68 G CA 0.593 45.728 45.100 0.057 0.000 0.641 68 G HN 0.999 nan 8.290 nan 0.000 0.530 69 H N 0.712 119.782 119.070 -0.000 0.000 2.481 69 H HA 0.371 4.927 4.556 -0.001 0.000 0.333 69 H C 0.065 175.394 175.328 0.000 0.000 1.066 69 H CA -0.591 55.458 56.048 0.000 0.000 1.209 69 H CB 1.199 30.962 29.762 0.001 0.000 1.445 69 H HN 0.173 nan 8.280 nan 0.000 0.488 70 K N 1.785 122.228 120.400 0.071 0.000 2.218 70 K HA 0.603 4.919 4.320 -0.007 0.000 0.276 70 K C -0.454 176.178 176.600 0.053 0.000 1.022 70 K CA -0.383 55.931 56.287 0.045 0.000 0.946 70 K CB 1.365 33.875 32.500 0.016 0.000 1.000 70 K HN 0.643 nan 8.250 nan 0.000 0.468 71 A N 2.732 125.576 122.820 0.040 0.000 2.588 71 A HA 0.708 5.024 4.320 -0.007 0.000 0.290 71 A C -1.713 175.887 177.584 0.027 0.000 1.136 71 A CA -0.755 51.302 52.037 0.034 0.000 0.681 71 A CB 1.189 20.210 19.000 0.035 0.000 1.282 71 A HN 0.721 nan 8.150 nan 0.000 0.421 72 I N -0.536 120.050 120.570 0.026 0.000 2.769 72 I HA 0.771 4.937 4.170 -0.007 0.000 0.298 72 I C 0.037 176.171 176.117 0.029 0.000 1.128 72 I CA 0.124 61.440 61.300 0.026 0.000 1.031 72 I CB 2.264 40.279 38.000 0.026 0.000 1.235 72 I HN 1.346 nan 8.210 nan 0.000 0.423 73 G N 3.196 112.017 108.800 0.035 0.000 2.340 73 G HA2 0.256 4.211 3.960 -0.007 0.000 0.299 73 G HA3 0.256 4.211 3.960 -0.007 0.000 0.299 73 G C -1.426 173.506 174.900 0.053 0.000 1.291 73 G CA -0.576 44.547 45.100 0.039 0.000 0.841 73 G HN 0.467 nan 8.290 nan 0.000 0.500 74 T N 0.261 114.849 114.554 0.057 0.000 2.884 74 T HA 0.508 4.853 4.350 -0.007 0.000 0.298 74 T C -0.136 174.611 174.700 0.079 0.000 0.998 74 T CA 0.053 62.200 62.100 0.079 0.000 1.124 74 T CB 1.241 70.151 68.868 0.071 0.000 0.931 74 T HN 0.578 nan 8.240 nan 0.000 0.531 75 V N 5.200 125.182 119.914 0.113 0.000 2.531 75 V HA 0.441 4.557 4.120 -0.007 0.000 0.301 75 V C -0.169 176.018 176.094 0.155 0.000 1.034 75 V CA -0.877 61.481 62.300 0.096 0.000 0.865 75 V CB 1.574 33.428 31.823 0.052 0.000 0.995 75 V HN 0.705 nan 8.190 nan 0.000 0.424 76 L N 4.840 126.129 121.223 0.110 0.000 2.343 76 L HA 0.756 5.091 4.340 -0.007 0.000 0.275 76 L C -0.678 176.248 176.870 0.094 0.000 1.056 76 L CA -0.853 54.058 54.840 0.119 0.000 0.804 76 L CB 1.847 43.951 42.059 0.075 0.000 1.203 76 L HN 0.325 nan 8.230 nan 0.000 0.440 77 V N 1.281 121.257 119.914 0.102 0.000 2.577 77 V HA 0.926 5.041 4.120 -0.007 0.000 0.303 77 V C 0.217 176.316 176.094 0.009 0.000 1.042 77 V CA -0.219 62.108 62.300 0.046 0.000 0.872 77 V CB 1.400 33.258 31.823 0.057 0.000 0.998 77 V HN 1.032 nan 8.190 nan 0.000 0.423 78 G N 5.010 113.807 108.800 -0.006 0.000 2.341 78 G HA2 0.443 4.399 3.960 -0.007 0.000 0.299 78 G HA3 0.443 4.399 3.960 -0.007 0.000 0.299 78 G C -3.098 171.797 174.900 -0.010 0.000 1.274 78 G CA -0.418 44.675 45.100 -0.012 0.000 0.853 78 G HN 0.384 nan 8.290 nan 0.000 0.493 79 P HA 0.190 nan 4.420 nan 0.000 0.220 79 P C 0.311 177.609 177.300 -0.003 0.000 1.778 79 P CA 0.239 63.337 63.100 -0.005 0.000 0.912 79 P CB -0.153 31.547 31.700 0.000 0.000 1.861 80 T N 2.102 116.652 114.554 -0.006 0.000 2.907 80 T HA 0.191 4.537 4.350 -0.007 0.000 0.298 80 T C -1.025 173.669 174.700 -0.010 0.000 1.017 80 T CA -1.625 60.469 62.100 -0.009 0.000 1.118 80 T CB 0.514 69.376 68.868 -0.010 0.000 0.948 80 T HN 0.082 nan 8.240 nan 0.000 0.531 81 P HA 0.133 nan 4.420 nan 0.000 0.229 81 P C 0.162 177.455 177.300 -0.011 0.000 1.160 81 P CA 0.370 63.463 63.100 -0.010 0.000 0.777 81 P CB 0.271 31.965 31.700 -0.011 0.000 0.814 82 V N -0.097 119.810 119.914 -0.012 0.000 3.087 82 V HA 0.336 4.452 4.120 -0.007 0.000 0.306 82 V C -1.332 174.755 176.094 -0.013 0.000 1.187 82 V CA -1.110 61.182 62.300 -0.012 0.000 0.999 82 V CB 2.276 34.092 31.823 -0.012 0.000 1.049 82 V HN -0.178 nan 8.190 nan 0.000 0.431 83 N N 4.438 123.130 118.700 -0.012 0.000 2.483 83 N HA 0.411 5.147 4.740 -0.007 0.000 0.264 83 N C -0.747 174.756 175.510 -0.012 0.000 1.197 83 N CA 0.393 53.436 53.050 -0.013 0.000 0.927 83 N CB 0.884 39.363 38.487 -0.013 0.000 1.065 83 N HN 0.565 nan 8.380 nan 0.000 0.461 84 I N 3.206 123.770 120.570 -0.011 0.000 2.447 84 I HA 0.263 4.429 4.170 -0.007 0.000 0.287 84 I C -0.338 175.774 176.117 -0.009 0.000 1.023 84 I CA -0.774 60.519 61.300 -0.012 0.000 1.083 84 I CB 1.662 39.654 38.000 -0.014 0.000 1.245 84 I HN 0.156 nan 8.210 nan 0.000 0.434 85 I N 5.582 126.146 120.570 -0.010 0.000 2.312 85 I HA 0.357 4.523 4.170 -0.007 0.000 0.291 85 I C 0.885 176.996 176.117 -0.010 0.000 1.031 85 I CA 0.083 61.378 61.300 -0.008 0.000 1.293 85 I CB 0.477 38.471 38.000 -0.010 0.000 1.403 85 I HN 0.596 nan 8.210 nan 0.000 0.484 86 G N 5.787 114.584 108.800 -0.005 0.000 2.613 86 G HA2 0.412 4.368 3.960 -0.007 0.000 0.303 86 G HA3 0.412 4.368 3.960 -0.007 0.000 0.303 86 G C 0.837 175.734 174.900 -0.005 0.000 1.312 86 G CA -0.564 44.533 45.100 -0.006 0.000 1.036 86 G HN 0.562 nan 8.290 nan 0.000 0.513 87 R N 0.113 120.611 120.500 -0.004 0.000 2.152 87 R HA -0.125 4.211 4.340 -0.007 0.000 0.232 87 R C 2.365 178.665 176.300 0.001 0.000 1.117 87 R CA 1.355 57.453 56.100 -0.003 0.000 0.981 87 R CB -0.148 30.150 30.300 -0.002 0.000 0.870 87 R HN 0.701 nan 8.270 nan 0.000 0.451 88 N N 1.229 119.933 118.700 0.006 0.000 2.272 88 N HA -0.195 4.541 4.740 -0.007 0.000 0.185 88 N C 1.470 176.987 175.510 0.011 0.000 1.014 88 N CA 1.452 54.508 53.050 0.011 0.000 0.870 88 N CB -0.166 38.332 38.487 0.018 0.000 0.975 88 N HN 0.306 nan 8.380 nan 0.000 0.433 89 L N -0.321 120.906 121.223 0.008 0.000 2.470 89 L HA 0.235 4.571 4.340 -0.007 0.000 0.219 89 L C 2.385 179.253 176.870 -0.002 0.000 1.071 89 L CA -0.051 54.794 54.840 0.007 0.000 0.850 89 L CB -0.066 41.998 42.059 0.009 0.000 1.040 89 L HN -0.029 nan 8.230 nan 0.000 0.475 90 L N 0.162 121.379 121.223 -0.009 0.000 2.083 90 L HA -0.193 4.143 4.340 -0.007 0.000 0.209 90 L C 2.824 179.681 176.870 -0.022 0.000 1.083 90 L CA 1.953 56.779 54.840 -0.022 0.000 0.752 90 L CB -1.023 41.022 42.059 -0.023 0.000 0.899 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.490 111.057 114.554 -0.011 0.000 2.746 91 T HA -0.216 4.130 4.350 -0.007 0.000 0.267 91 T C 1.841 176.539 174.700 -0.004 0.000 1.039 91 T CA 0.875 62.970 62.100 -0.008 0.000 1.142 91 T CB -0.252 68.615 68.868 -0.001 0.000 0.866 91 T HN 0.240 nan 8.240 nan 0.000 0.444 92 Q N 1.371 121.173 119.800 0.003 0.000 2.224 92 Q HA 0.107 4.442 4.340 -0.007 0.000 0.203 92 Q C 2.439 178.452 176.000 0.022 0.000 0.970 92 Q CA 1.125 56.937 55.803 0.015 0.000 0.865 92 Q CB -0.488 28.262 28.738 0.021 0.000 0.922 92 Q HN 0.913 nan 8.270 nan 0.000 0.445 93 I N -3.971 116.599 120.570 -0.000 0.000 3.793 93 I HA 0.338 4.503 4.170 -0.007 0.000 0.315 93 I C 0.825 176.898 176.117 -0.073 0.000 1.275 93 I CA 0.634 61.920 61.300 -0.023 0.000 1.214 93 I CB -0.144 37.800 38.000 -0.092 0.000 1.018 93 I HN 0.124 nan 8.210 nan 0.000 0.439 94 G N 1.443 110.220 108.800 -0.038 0.000 2.160 94 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.244 94 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.244 94 G C 0.228 175.093 174.900 -0.058 0.000 1.022 94 G CA 0.065 45.143 45.100 -0.035 0.000 0.741 94 G HN 0.593 nan 8.290 nan 0.000 0.508 95 C N 2.293 121.553 119.300 -0.067 0.000 2.576 95 C HA 0.747 5.203 4.460 -0.007 0.000 0.401 95 C C 1.250 176.217 174.990 -0.038 0.000 1.314 95 C CA 0.739 59.718 59.018 -0.065 0.000 1.855 95 C CB -0.742 26.957 27.740 -0.069 0.000 2.537 95 C HN 1.029 nan 8.230 nan 0.000 0.578 96 T N 4.709 119.243 114.554 -0.033 0.000 2.916 96 T HA 0.633 4.979 4.350 -0.007 0.000 0.292 96 T C -0.726 173.971 174.700 -0.006 0.000 1.064 96 T CA -0.832 61.257 62.100 -0.018 0.000 1.011 96 T CB 1.044 69.899 68.868 -0.022 0.000 1.152 96 T HN 0.587 nan 8.240 nan 0.000 0.510 97 L N 1.936 123.169 121.223 0.017 0.000 2.307 97 L HA 0.566 4.901 4.340 -0.007 0.000 0.282 97 L C -0.400 176.511 176.870 0.067 0.000 1.051 97 L CA -0.762 54.115 54.840 0.061 0.000 0.804 97 L CB 0.965 43.092 42.059 0.113 0.000 1.197 97 L HN 0.736 nan 8.230 nan 0.000 0.431 98 N N 3.051 121.812 118.700 0.102 0.000 2.310 98 N HA 0.738 5.473 4.740 -0.007 0.000 0.292 98 N C -1.196 174.423 175.510 0.182 0.000 1.049 98 N CA -0.494 52.581 53.050 0.042 0.000 0.849 98 N CB 2.026 40.511 38.487 -0.003 0.000 1.532 98 N HN 0.411 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574