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 2qmp_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI 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 0.000 177.309 177.300 0.016 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 Q N 0.864 120.675 119.800 0.019 0.000 2.325 2 Q HA 0.649 4.995 4.340 0.010 0.000 0.262 2 Q C -1.038 174.973 176.000 0.018 0.000 0.968 2 Q CA -0.601 55.211 55.803 0.014 0.000 0.877 2 Q CB 0.858 29.606 28.738 0.017 0.000 1.253 2 Q HN 0.384 nan 8.270 nan 0.000 0.448 3 I N 3.219 123.794 120.570 0.009 0.000 2.339 3 I HA 0.202 4.378 4.170 0.010 0.000 0.290 3 I C 0.454 176.573 176.117 0.003 0.000 0.994 3 I CA -0.613 60.695 61.300 0.012 0.000 1.191 3 I CB 1.892 39.895 38.000 0.006 0.000 1.343 3 I HN 0.589 nan 8.210 nan 0.000 0.458 4 T N 5.942 120.510 114.554 0.024 0.000 2.900 4 T HA 0.249 4.605 4.350 0.010 0.000 0.307 4 T C 0.825 175.507 174.700 -0.029 0.000 1.065 4 T CA 0.159 62.261 62.100 0.003 0.000 1.105 4 T CB 0.427 69.371 68.868 0.128 0.000 0.979 4 T HN 0.470 nan 8.240 nan 0.000 0.544 5 L N 3.197 124.335 121.223 -0.141 0.000 2.769 5 L HA 0.252 4.599 4.340 0.010 0.000 0.240 5 L C 1.421 178.243 176.870 -0.080 0.000 1.163 5 L CA -0.315 54.453 54.840 -0.121 0.000 0.962 5 L CB -0.061 41.898 42.059 -0.165 0.000 1.258 5 L HN 0.798 nan 8.230 nan 0.000 0.513 6 W N 0.832 122.126 121.300 -0.009 0.000 2.350 6 W HA -0.144 4.522 4.660 0.011 0.000 0.289 6 W C 1.121 177.634 176.519 -0.009 0.000 1.215 6 W CA 0.152 57.492 57.345 -0.009 0.000 1.236 6 W CB 0.147 29.604 29.460 -0.006 0.000 1.130 6 W HN 0.195 nan 8.180 nan 0.000 0.541 7 Q N -1.093 118.838 119.800 0.219 0.000 2.445 7 Q HA 0.352 4.698 4.340 0.010 0.000 0.281 7 Q C -0.348 175.692 176.000 0.067 0.000 1.101 7 Q CA -0.934 54.942 55.803 0.121 0.000 0.833 7 Q CB 0.921 29.719 28.738 0.099 0.000 1.416 7 Q HN -0.127 nan 8.270 nan 0.000 0.451 8 R N 2.194 122.720 120.500 0.044 0.000 2.502 8 R HA 0.067 4.413 4.340 0.010 0.000 0.292 8 R C -1.877 174.436 176.300 0.021 0.000 0.998 8 R CA -0.826 55.288 56.100 0.023 0.000 1.056 8 R CB -0.126 30.183 30.300 0.016 0.000 0.939 8 R HN 0.359 nan 8.270 nan 0.000 0.411 9 P HA 0.026 nan 4.420 nan 0.000 0.249 9 P C -0.695 176.609 177.300 0.007 0.000 1.737 9 P CA 0.265 63.370 63.100 0.009 0.000 1.128 9 P CB 0.113 31.811 31.700 -0.003 0.000 1.942 10 L N 3.251 124.482 121.223 0.012 0.000 2.305 10 L HA 0.448 4.795 4.340 0.010 0.000 0.281 10 L C 0.904 177.781 176.870 0.011 0.000 1.085 10 L CA -0.747 54.099 54.840 0.009 0.000 0.813 10 L CB 1.483 43.548 42.059 0.010 0.000 1.157 10 L HN 0.129 nan 8.230 nan 0.000 0.436 11 V N -0.607 119.312 119.914 0.009 0.000 3.102 11 V HA 0.618 4.744 4.120 0.010 0.000 0.312 11 V C -0.133 175.968 176.094 0.011 0.000 1.135 11 V CA -0.651 61.656 62.300 0.013 0.000 1.022 11 V CB 1.954 33.785 31.823 0.014 0.000 1.056 11 V HN 0.631 nan 8.190 nan 0.000 0.436 12 T N 4.212 118.775 114.554 0.015 0.000 2.806 12 T HA 0.681 5.038 4.350 0.010 0.000 0.290 12 T C -0.009 174.700 174.700 0.014 0.000 0.966 12 T CA 0.055 62.162 62.100 0.011 0.000 1.060 12 T CB 0.545 69.420 68.868 0.011 0.000 0.927 12 T HN 0.950 nan 8.240 nan 0.000 0.485 13 I N -0.232 120.343 120.570 0.008 0.000 2.693 13 I HA 0.740 4.916 4.170 0.010 0.000 0.303 13 I C -0.569 175.549 176.117 0.002 0.000 1.025 13 I CA -1.190 60.114 61.300 0.008 0.000 1.086 13 I CB 2.062 40.065 38.000 0.004 0.000 1.268 13 I HN 0.334 nan 8.210 nan 0.000 0.440 14 K N 5.613 126.014 120.400 0.003 0.000 2.358 14 K HA 0.687 5.013 4.320 0.010 0.000 0.260 14 K C -1.744 174.851 176.600 -0.009 0.000 0.956 14 K CA -0.711 55.574 56.287 -0.004 0.000 0.834 14 K CB 1.997 34.496 32.500 -0.002 0.000 1.102 14 K HN 0.825 nan 8.250 nan 0.000 0.431 15 I N 2.299 122.858 120.570 -0.018 0.000 2.680 15 I HA 0.299 4.475 4.170 0.010 0.000 0.291 15 I C 0.260 176.353 176.117 -0.041 0.000 1.244 15 I CA 0.027 61.309 61.300 -0.029 0.000 1.042 15 I CB 1.788 39.767 38.000 -0.035 0.000 1.277 15 I HN 0.857 nan 8.210 nan 0.000 0.423 16 G N 4.683 113.456 108.800 -0.045 0.000 2.321 16 G HA2 -0.117 3.849 3.960 0.010 0.000 0.287 16 G HA3 -0.117 3.849 3.960 0.010 0.000 0.287 16 G C 1.051 175.928 174.900 -0.039 0.000 1.018 16 G CA 0.648 45.717 45.100 -0.052 0.000 0.855 16 G HN 2.133 nan 8.290 nan 0.000 0.507 17 G N -2.178 106.606 108.800 -0.027 0.000 2.179 17 G HA2 -0.247 3.719 3.960 0.010 0.000 0.260 17 G HA3 -0.247 3.719 3.960 0.010 0.000 0.260 17 G C 0.210 175.098 174.900 -0.020 0.000 0.977 17 G CA 1.081 46.168 45.100 -0.020 0.000 0.641 17 G HN 1.163 nan 8.290 nan 0.000 0.533 18 Q N -0.467 119.318 119.800 -0.025 0.000 2.309 18 Q HA 0.709 5.055 4.340 0.010 0.000 0.264 18 Q C -0.015 175.974 176.000 -0.018 0.000 1.008 18 Q CA -0.753 55.036 55.803 -0.023 0.000 0.853 18 Q CB 1.939 30.659 28.738 -0.030 0.000 1.314 18 Q HN 0.311 nan 8.270 nan 0.000 0.448 19 L N 2.548 123.763 121.223 -0.014 0.000 2.275 19 L HA 0.501 4.847 4.340 0.010 0.000 0.288 19 L C -0.281 176.583 176.870 -0.011 0.000 1.046 19 L CA -0.204 54.630 54.840 -0.010 0.000 0.805 19 L CB 0.775 42.830 42.059 -0.006 0.000 1.193 19 L HN 0.447 nan 8.230 nan 0.000 0.426 20 K N 2.248 122.643 120.400 -0.009 0.000 2.482 20 K HA 0.380 4.706 4.320 0.010 0.000 0.257 20 K C -1.189 175.408 176.600 -0.005 0.000 0.969 20 K CA -0.846 55.436 56.287 -0.010 0.000 0.842 20 K CB 2.909 35.401 32.500 -0.015 0.000 1.359 20 K HN 0.446 nan 8.250 nan 0.000 0.441 21 E N 1.128 121.325 120.200 -0.005 0.000 2.216 21 E HA 0.569 4.925 4.350 0.010 0.000 0.279 21 E C -1.532 175.066 176.600 -0.003 0.000 0.997 21 E CA -0.561 55.838 56.400 -0.002 0.000 0.817 21 E CB 1.307 31.007 29.700 -0.001 0.000 1.096 21 E HN 0.616 nan 8.360 nan 0.000 0.393 22 A N 3.952 126.771 122.820 -0.001 0.000 2.539 22 A HA 0.479 4.805 4.320 0.010 0.000 0.296 22 A C -1.738 175.844 177.584 -0.002 0.000 1.073 22 A CA -0.783 51.252 52.037 -0.003 0.000 0.700 22 A CB 1.335 20.333 19.000 -0.003 0.000 1.296 22 A HN 0.572 nan 8.150 nan 0.000 0.405 23 L N 1.734 122.954 121.223 -0.004 0.000 2.276 23 L HA 0.506 4.852 4.340 0.010 0.000 0.286 23 L C -0.572 176.293 176.870 -0.007 0.000 1.061 23 L CA -0.209 54.628 54.840 -0.005 0.000 0.807 23 L CB 0.583 42.638 42.059 -0.007 0.000 1.177 23 L HN 0.582 nan 8.230 nan 0.000 0.429 24 L N 5.129 126.347 121.223 -0.008 0.000 2.456 24 L HA 0.241 4.588 4.340 0.010 0.000 0.277 24 L C -0.366 176.495 176.870 -0.015 0.000 1.124 24 L CA 0.066 54.898 54.840 -0.012 0.000 0.880 24 L CB 0.152 42.202 42.059 -0.015 0.000 1.192 24 L HN 0.588 nan 8.230 nan 0.000 0.463 25 D N 2.038 122.429 120.400 -0.015 0.000 2.420 25 D HA 0.104 4.750 4.640 0.010 0.000 0.255 25 D C 1.125 177.415 176.300 -0.016 0.000 1.185 25 D CA -0.383 53.607 54.000 -0.017 0.000 0.904 25 D CB 1.439 42.229 40.800 -0.017 0.000 1.102 25 D HN 0.574 nan 8.370 nan 0.000 0.534 26 T N -0.342 114.201 114.554 -0.018 0.000 3.035 26 T HA 0.027 4.383 4.350 0.010 0.000 0.268 26 T C 1.801 176.492 174.700 -0.015 0.000 1.109 26 T CA 0.802 62.894 62.100 -0.014 0.000 1.119 26 T CB 0.072 68.933 68.868 -0.011 0.000 0.900 26 T HN 0.282 nan 8.240 nan 0.000 0.503 27 G N 1.102 109.890 108.800 -0.020 0.000 2.572 27 G HA2 0.400 4.366 3.960 0.010 0.000 0.216 27 G HA3 0.400 4.366 3.960 0.010 0.000 0.216 27 G C 0.617 175.504 174.900 -0.023 0.000 1.133 27 G CA 0.112 45.199 45.100 -0.023 0.000 0.791 27 G HN 0.831 nan 8.290 nan 0.000 0.538 28 A N 0.683 123.491 122.820 -0.020 0.000 2.320 28 A HA 0.479 4.805 4.320 0.010 0.000 0.287 28 A C 0.856 178.434 177.584 -0.010 0.000 1.181 28 A CA -0.369 51.657 52.037 -0.019 0.000 0.831 28 A CB 0.603 19.592 19.000 -0.018 0.000 1.102 28 A HN 0.084 nan 8.150 nan 0.000 0.513 29 D N 1.018 121.414 120.400 -0.008 0.000 2.117 29 D HA -0.065 4.581 4.640 0.010 0.000 0.197 29 D C -0.034 176.271 176.300 0.007 0.000 0.987 29 D CA 1.584 55.585 54.000 0.002 0.000 0.829 29 D CB 0.186 40.990 40.800 0.007 0.000 0.961 29 D HN 0.629 nan 8.370 nan 0.000 0.460 30 D N -0.436 119.968 120.400 0.007 0.000 2.433 30 D HA 0.215 4.861 4.640 0.010 0.000 0.236 30 D C -0.367 175.940 176.300 0.012 0.000 1.026 30 D CA -0.329 53.680 54.000 0.016 0.000 0.884 30 D CB 1.739 42.554 40.800 0.025 0.000 1.384 30 D HN -0.255 nan 8.370 nan 0.000 0.477 31 T N 0.756 115.321 114.554 0.018 0.000 2.794 31 T HA 0.373 4.729 4.350 0.010 0.000 0.296 31 T C 0.035 174.747 174.700 0.020 0.000 0.949 31 T CA -0.314 61.795 62.100 0.016 0.000 1.101 31 T CB 0.594 69.473 68.868 0.018 0.000 0.905 31 T HN 0.055 nan 8.240 nan 0.000 0.516 32 V N 5.572 125.492 119.914 0.010 0.000 2.525 32 V HA 0.515 4.641 4.120 0.010 0.000 0.299 32 V C -0.341 175.754 176.094 0.002 0.000 1.034 32 V CA -0.888 61.418 62.300 0.011 0.000 0.863 32 V CB 1.540 33.366 31.823 0.005 0.000 0.999 32 V HN 0.718 nan 8.190 nan 0.000 0.423 33 L N 2.788 124.012 121.223 0.001 0.000 2.333 33 L HA 0.612 4.958 4.340 0.010 0.000 0.269 33 L C 0.446 177.306 176.870 -0.017 0.000 1.010 33 L CA -0.791 54.042 54.840 -0.012 0.000 0.818 33 L CB 2.198 44.244 42.059 -0.022 0.000 1.306 33 L HN 0.608 nan 8.230 nan 0.000 0.430 34 E N 1.125 121.313 120.200 -0.021 0.000 2.425 34 E HA 0.021 4.377 4.350 0.010 0.000 0.258 34 E C -0.490 176.090 176.600 -0.034 0.000 1.151 34 E CA -0.457 55.929 56.400 -0.023 0.000 0.958 34 E CB 0.490 30.178 29.700 -0.021 0.000 0.968 34 E HN 0.357 nan 8.360 nan 0.000 0.451 35 E N 1.407 121.586 120.200 -0.035 0.000 2.529 35 E HA -0.031 4.325 4.350 0.010 0.000 0.259 35 E C 0.063 176.629 176.600 -0.056 0.000 0.966 35 E CA 0.934 57.305 56.400 -0.048 0.000 0.937 35 E CB 0.182 29.857 29.700 -0.043 0.000 0.923 35 E HN 0.401 nan 8.360 nan 0.000 0.468 36 M N 1.163 120.716 119.600 -0.078 0.000 2.790 36 M HA 0.342 4.828 4.480 0.010 0.000 0.272 36 M C -1.097 175.123 176.300 -0.133 0.000 1.168 36 M CA -0.831 54.413 55.300 -0.093 0.000 0.829 36 M CB 1.822 34.364 32.600 -0.096 0.000 1.675 36 M HN 0.086 nan 8.290 nan 0.000 0.505 37 N N 1.272 119.895 118.700 -0.128 0.000 2.498 37 N HA 0.722 5.468 4.740 0.010 0.000 0.287 37 N C -1.917 173.447 175.510 -0.243 0.000 1.097 37 N CA -0.267 52.693 53.050 -0.151 0.000 0.973 37 N CB 1.173 39.613 38.487 -0.078 0.000 1.153 37 N HN 0.652 nan 8.380 nan 0.000 0.472 38 L N 3.003 123.992 121.223 -0.389 0.000 2.409 38 L HA 0.534 4.880 4.340 0.010 0.000 0.262 38 L C -2.177 174.559 176.870 -0.224 0.000 0.992 38 L CA -1.740 52.813 54.840 -0.478 0.000 0.817 38 L CB 2.599 44.044 42.059 -1.022 0.000 1.350 38 L HN 0.477 nan 8.230 nan 0.000 0.411 39 P HA 0.405 nan 4.420 nan 0.000 0.276 39 P C 0.015 177.431 177.300 0.194 0.000 1.244 39 P CA 0.282 63.420 63.100 0.063 0.000 0.801 39 P CB 1.348 33.069 31.700 0.035 0.000 1.006 40 G N 1.202 110.131 108.800 0.215 0.000 2.698 40 G HA2 -0.156 3.811 3.960 0.010 0.000 0.225 40 G HA3 -0.156 3.811 3.960 0.010 0.000 0.225 40 G C -0.708 174.367 174.900 0.290 0.000 1.345 40 G CA -0.806 44.425 45.100 0.219 0.000 0.871 40 G HN 0.708 nan 8.290 nan 0.000 0.540 41 R N -0.043 120.559 120.500 0.169 0.000 2.582 41 R HA 0.527 4.873 4.340 0.010 0.000 0.271 41 R C 0.354 176.680 176.300 0.044 0.000 1.078 41 R CA 0.526 56.654 56.100 0.047 0.000 1.127 41 R CB 0.651 30.930 30.300 -0.036 0.000 1.038 41 R HN 0.739 nan 8.270 nan 0.000 0.500 42 W N 0.952 122.103 121.300 -0.248 0.000 3.083 42 W HA 0.507 5.173 4.660 0.010 0.000 0.333 42 W C -1.482 174.880 176.519 -0.262 0.000 1.217 42 W CA -1.136 55.926 57.345 -0.471 0.000 1.170 42 W CB 0.822 29.637 29.460 -1.076 0.000 1.437 42 W HN 0.528 nan 8.180 nan 0.000 0.557 43 K N 1.366 121.784 120.400 0.031 0.000 2.435 43 K HA 0.642 4.968 4.320 0.010 0.000 0.251 43 K C -2.895 173.843 176.600 0.230 0.000 0.954 43 K CA -1.854 54.425 56.287 -0.014 0.000 0.820 43 K CB 2.652 35.110 32.500 -0.069 0.000 1.292 43 K HN 0.016 nan 8.250 nan 0.000 0.436 44 P HA 0.167 nan 4.420 nan 0.000 0.274 44 P C -1.343 176.025 177.300 0.114 0.000 1.231 44 P CA -0.287 62.945 63.100 0.219 0.000 0.790 44 P CB 1.040 32.857 31.700 0.195 0.000 0.951 45 K N 1.574 122.035 120.400 0.103 0.000 2.551 45 K HA 0.514 4.841 4.320 0.010 0.000 0.269 45 K C -1.166 175.493 176.600 0.097 0.000 0.949 45 K CA -0.753 55.585 56.287 0.085 0.000 0.849 45 K CB 1.558 34.107 32.500 0.082 0.000 1.411 45 K HN 0.306 nan 8.250 nan 0.000 0.432 46 M N 4.849 124.518 119.600 0.115 0.000 2.227 46 M HA 0.410 4.896 4.480 0.010 0.000 0.335 46 M C -0.386 176.086 176.300 0.287 0.000 1.053 46 M CA -0.724 54.692 55.300 0.194 0.000 0.973 46 M CB 0.789 33.476 32.600 0.146 0.000 1.623 46 M HN 0.579 nan 8.290 nan 0.000 0.434 47 I N -0.129 120.594 120.570 0.255 0.000 2.569 47 I HA 1.026 5.202 4.170 0.010 0.000 0.296 47 I C 0.025 176.058 176.117 -0.140 0.000 1.028 47 I CA -0.621 60.749 61.300 0.117 0.000 1.082 47 I CB 2.252 40.271 38.000 0.033 0.000 1.264 47 I HN 0.624 nan 8.210 nan 0.000 0.429 48 G N 1.933 110.386 108.800 -0.579 0.000 2.818 48 G HA2 0.903 4.869 3.960 0.010 0.000 0.286 48 G HA3 0.903 4.869 3.960 0.010 0.000 0.286 48 G C -0.646 173.864 174.900 -0.650 0.000 1.364 48 G CA -0.620 43.660 45.100 -1.368 0.000 0.938 48 G HN 1.246 nan 8.290 nan 0.000 0.490 49 G N -1.400 107.064 108.800 -0.561 0.000 2.398 49 G HA2 0.274 4.240 3.960 0.010 0.000 0.251 49 G HA3 0.274 4.240 3.960 0.010 0.000 0.251 49 G C -0.939 173.849 174.900 -0.187 0.000 1.277 49 G CA -0.822 44.113 45.100 -0.275 0.000 0.927 49 G HN 0.750 nan 8.290 nan 0.000 0.477 50 I N 2.201 122.703 120.570 -0.114 0.000 2.668 50 I HA 0.298 4.475 4.170 0.010 0.000 0.285 50 I C 1.656 177.735 176.117 -0.063 0.000 1.168 50 I CA 2.207 63.465 61.300 -0.071 0.000 1.424 50 I CB 0.583 38.553 38.000 -0.050 0.000 1.377 50 I HN 1.755 nan 8.210 nan 0.000 0.560 51 G N 3.711 112.488 108.800 -0.039 0.000 2.258 51 G HA2 -0.074 3.892 3.960 0.010 0.000 0.233 51 G HA3 -0.074 3.892 3.960 0.010 0.000 0.233 51 G C 0.546 175.445 174.900 -0.003 0.000 1.006 51 G CA -0.202 44.887 45.100 -0.019 0.000 0.620 51 G HN 1.528 nan 8.290 nan 0.000 0.511 52 G N -1.133 107.646 108.800 -0.034 0.000 2.337 52 G HA2 0.352 4.319 3.960 0.010 0.000 0.197 52 G HA3 0.352 4.319 3.960 0.010 0.000 0.197 52 G C -0.455 174.398 174.900 -0.079 0.000 1.238 52 G CA -0.168 44.954 45.100 0.036 0.000 1.119 52 G HN 1.114 nan 8.290 nan 0.000 0.514 53 F N 0.850 120.803 119.950 0.005 0.000 2.507 53 F HA 0.791 5.325 4.527 0.011 0.000 0.327 53 F C 0.945 176.749 175.800 0.006 0.000 1.068 53 F CA -0.442 57.562 58.000 0.006 0.000 0.965 53 F CB 1.918 40.923 39.000 0.008 0.000 1.192 53 F HN 0.633 nan 8.300 nan 0.000 0.476 54 I N -0.515 120.157 120.570 0.169 0.000 2.689 54 I HA 0.538 4.715 4.170 0.010 0.000 0.299 54 I C -1.116 175.071 176.117 0.118 0.000 1.059 54 I CA -1.090 60.276 61.300 0.109 0.000 1.055 54 I CB 2.091 40.120 38.000 0.048 0.000 1.243 54 I HN 0.458 nan 8.210 nan 0.000 0.425 55 K N 4.538 124.988 120.400 0.084 0.000 2.234 55 K HA 0.625 4.951 4.320 0.010 0.000 0.282 55 K C -0.769 175.860 176.600 0.048 0.000 1.039 55 K CA -0.549 55.782 56.287 0.073 0.000 0.928 55 K CB 1.318 33.853 32.500 0.060 0.000 1.039 55 K HN 0.681 nan 8.250 nan 0.000 0.470 56 V N 0.882 120.828 119.914 0.053 0.000 3.102 56 V HA 0.611 4.737 4.120 0.010 0.000 0.312 56 V C -0.913 175.194 176.094 0.021 0.000 1.135 56 V CA -1.275 61.041 62.300 0.027 0.000 1.022 56 V CB 1.778 33.626 31.823 0.041 0.000 1.056 56 V HN 0.759 nan 8.190 nan 0.000 0.436 57 R N 1.691 122.165 120.500 -0.043 0.000 2.265 57 R HA 0.470 4.816 4.340 0.010 0.000 0.319 57 R C -0.579 175.718 176.300 -0.005 0.000 1.006 57 R CA -0.420 55.619 56.100 -0.101 0.000 0.880 57 R CB 1.622 31.586 30.300 -0.560 0.000 1.077 57 R HN 0.889 nan 8.270 nan 0.000 0.454 58 Q N 3.528 123.343 119.800 0.024 0.000 2.331 58 Q HA 0.190 4.536 4.340 0.010 0.000 0.257 58 Q C -1.460 174.519 176.000 -0.035 0.000 0.957 58 Q CA -0.470 55.363 55.803 0.050 0.000 0.923 58 Q CB 0.700 29.479 28.738 0.067 0.000 1.212 58 Q HN 0.519 nan 8.270 nan 0.000 0.443 59 Y N 2.623 122.995 120.300 0.119 0.000 2.331 59 Y HA 0.303 4.859 4.550 0.010 0.000 0.338 59 Y C -0.155 175.792 175.900 0.078 0.000 0.976 59 Y CA -0.779 57.392 58.100 0.118 0.000 1.137 59 Y CB 1.341 39.853 38.460 0.087 0.000 1.172 59 Y HN 0.573 nan 8.280 nan 0.000 0.478 60 D N 2.397 122.913 120.400 0.194 0.000 2.277 60 D HA 0.192 4.838 4.640 0.010 0.000 0.250 60 D C -0.294 176.075 176.300 0.115 0.000 1.032 60 D CA -0.371 53.704 54.000 0.124 0.000 0.947 60 D CB 1.226 42.074 40.800 0.080 0.000 1.159 60 D HN 0.588 nan 8.370 nan 0.000 0.460 61 Q N -0.243 119.605 119.800 0.081 0.000 2.463 61 Q HA -0.160 4.186 4.340 0.010 0.000 0.299 61 Q C -0.559 175.479 176.000 0.064 0.000 1.353 61 Q CA 0.361 56.202 55.803 0.063 0.000 0.828 61 Q CB -0.920 27.851 28.738 0.056 0.000 1.157 61 Q HN 0.361 nan 8.270 nan 0.000 0.436 62 I N 1.150 121.759 120.570 0.064 0.000 2.353 62 I HA 0.245 4.422 4.170 0.010 0.000 0.293 62 I C 0.465 176.598 176.117 0.028 0.000 0.992 62 I CA -0.762 60.564 61.300 0.044 0.000 1.268 62 I CB 1.082 39.106 38.000 0.039 0.000 1.387 62 I HN 0.114 nan 8.210 nan 0.000 0.478 63 L N 7.504 128.737 121.223 0.017 0.000 2.331 63 L HA 0.404 4.750 4.340 0.010 0.000 0.278 63 L C 0.159 177.033 176.870 0.007 0.000 1.106 63 L CA 0.504 55.352 54.840 0.014 0.000 0.824 63 L CB 0.329 42.395 42.059 0.011 0.000 1.142 63 L HN 0.325 nan 8.230 nan 0.000 0.443 64 I N 2.174 122.752 120.570 0.013 0.000 2.769 64 I HA 0.386 4.562 4.170 0.010 0.000 0.298 64 I C -0.518 175.612 176.117 0.021 0.000 1.128 64 I CA -0.749 60.558 61.300 0.011 0.000 1.031 64 I CB 2.566 40.573 38.000 0.011 0.000 1.235 64 I HN 0.526 nan 8.210 nan 0.000 0.423 65 E N 5.326 125.538 120.200 0.020 0.000 2.155 65 E HA 0.567 4.923 4.350 0.010 0.000 0.264 65 E C -1.499 175.124 176.600 0.039 0.000 0.886 65 E CA -0.550 55.869 56.400 0.031 0.000 0.752 65 E CB 1.536 31.247 29.700 0.019 0.000 1.133 65 E HN 0.425 nan 8.360 nan 0.000 0.414 66 I N 4.431 125.040 120.570 0.064 0.000 2.382 66 I HA 0.177 4.353 4.170 0.010 0.000 0.286 66 I C 0.007 176.187 176.117 0.106 0.000 1.002 66 I CA -0.698 60.638 61.300 0.060 0.000 1.135 66 I CB 1.543 39.565 38.000 0.037 0.000 1.288 66 I HN 0.758 nan 8.210 nan 0.000 0.448 67 C N 6.078 125.428 119.300 0.082 0.000 4.028 67 C HA -0.190 4.276 4.460 0.010 0.000 0.300 67 C C 1.628 176.725 174.990 0.177 0.000 1.399 67 C CA 0.825 59.907 59.018 0.106 0.000 2.051 67 C CB -2.303 25.491 27.740 0.090 0.000 1.318 67 C HN 1.337 nan 8.230 nan 0.000 0.696 68 G N -0.051 108.808 108.800 0.097 0.000 2.199 68 G HA2 -0.238 3.728 3.960 0.010 0.000 0.254 68 G HA3 -0.238 3.728 3.960 0.010 0.000 0.254 68 G C -0.296 174.553 174.900 -0.086 0.000 0.982 68 G CA 0.713 45.815 45.100 0.002 0.000 0.632 68 G HN 1.058 nan 8.290 nan 0.000 0.529 69 H N 0.945 120.016 119.070 0.002 0.000 2.476 69 H HA 0.583 5.140 4.556 0.001 0.000 0.328 69 H C 0.359 175.689 175.328 0.003 0.000 1.073 69 H CA -0.414 55.636 56.048 0.003 0.000 1.229 69 H CB 1.048 30.812 29.762 0.003 0.000 1.432 69 H HN 0.194 nan 8.280 nan 0.000 0.477 70 K N 2.053 122.503 120.400 0.083 0.000 2.270 70 K HA 0.667 4.994 4.320 0.010 0.000 0.276 70 K C -0.446 176.191 176.600 0.062 0.000 1.023 70 K CA -0.423 55.896 56.287 0.053 0.000 0.955 70 K CB 1.100 33.615 32.500 0.024 0.000 0.975 70 K HN 0.681 nan 8.250 nan 0.000 0.471 71 A N 3.071 125.918 122.820 0.045 0.000 2.594 71 A HA 0.714 5.040 4.320 0.010 0.000 0.291 71 A C -1.277 176.325 177.584 0.030 0.000 1.105 71 A CA -0.814 51.246 52.037 0.038 0.000 0.694 71 A CB 1.055 20.077 19.000 0.037 0.000 1.291 71 A HN 0.635 nan 8.150 nan 0.000 0.410 72 I N 0.170 120.756 120.570 0.028 0.000 2.608 72 I HA 0.747 4.923 4.170 0.010 0.000 0.295 72 I C 0.536 176.672 176.117 0.031 0.000 1.049 72 I CA -0.156 61.162 61.300 0.029 0.000 1.063 72 I CB 2.534 40.551 38.000 0.028 0.000 1.248 72 I HN 1.092 nan 8.210 nan 0.000 0.424 73 G N 2.517 111.338 108.800 0.036 0.000 2.340 73 G HA2 0.302 4.268 3.960 0.010 0.000 0.299 73 G HA3 0.302 4.268 3.960 0.010 0.000 0.299 73 G C -1.402 173.531 174.900 0.055 0.000 1.291 73 G CA -0.587 44.538 45.100 0.041 0.000 0.841 73 G HN 0.366 nan 8.290 nan 0.000 0.500 74 T N 0.340 114.929 114.554 0.058 0.000 2.851 74 T HA 0.508 4.864 4.350 0.010 0.000 0.298 74 T C -0.135 174.613 174.700 0.080 0.000 0.977 74 T CA 0.037 62.184 62.100 0.079 0.000 1.126 74 T CB 1.250 70.159 68.868 0.070 0.000 0.916 74 T HN 0.589 nan 8.240 nan 0.000 0.529 75 V N 5.281 125.264 119.914 0.115 0.000 2.487 75 V HA 0.420 4.546 4.120 0.010 0.000 0.298 75 V C -0.144 176.043 176.094 0.156 0.000 1.028 75 V CA -0.895 61.465 62.300 0.101 0.000 0.860 75 V CB 1.516 33.375 31.823 0.060 0.000 0.991 75 V HN 0.711 nan 8.190 nan 0.000 0.427 76 L N 5.045 126.332 121.223 0.106 0.000 2.325 76 L HA 0.713 5.059 4.340 0.010 0.000 0.279 76 L C -0.616 176.306 176.870 0.086 0.000 1.054 76 L CA -0.763 54.142 54.840 0.109 0.000 0.804 76 L CB 1.706 43.806 42.059 0.069 0.000 1.200 76 L HN 0.330 nan 8.230 nan 0.000 0.436 77 V N 1.756 121.727 119.914 0.095 0.000 2.531 77 V HA 0.932 5.058 4.120 0.010 0.000 0.301 77 V C 0.284 176.378 176.094 0.001 0.000 1.034 77 V CA -0.248 62.076 62.300 0.040 0.000 0.865 77 V CB 1.385 33.238 31.823 0.049 0.000 0.995 77 V HN 1.027 nan 8.190 nan 0.000 0.424 78 G N 4.996 113.789 108.800 -0.011 0.000 2.340 78 G HA2 0.465 4.432 3.960 0.010 0.000 0.299 78 G HA3 0.465 4.432 3.960 0.010 0.000 0.299 78 G C -3.137 171.755 174.900 -0.012 0.000 1.291 78 G CA -0.506 44.585 45.100 -0.015 0.000 0.841 78 G HN 0.385 nan 8.290 nan 0.000 0.500 79 P HA 0.191 nan 4.420 nan 0.000 0.228 79 P C 0.333 177.630 177.300 -0.005 0.000 1.748 79 P CA 0.208 63.304 63.100 -0.006 0.000 0.909 79 P CB -0.150 31.549 31.700 -0.001 0.000 1.882 80 T N 2.047 116.596 114.554 -0.008 0.000 2.907 80 T HA 0.202 4.558 4.350 0.010 0.000 0.298 80 T C -1.041 173.652 174.700 -0.012 0.000 1.017 80 T CA -1.635 60.458 62.100 -0.011 0.000 1.118 80 T CB 0.469 69.330 68.868 -0.012 0.000 0.948 80 T HN 0.080 nan 8.240 nan 0.000 0.531 81 P HA 0.135 nan 4.420 nan 0.000 0.233 81 P C 0.080 177.374 177.300 -0.011 0.000 1.167 81 P CA 0.375 63.468 63.100 -0.011 0.000 0.770 81 P CB 0.206 31.898 31.700 -0.012 0.000 0.837 82 V N -0.239 119.667 119.914 -0.012 0.000 2.969 82 V HA 0.340 4.466 4.120 0.010 0.000 0.304 82 V C -1.482 174.606 176.094 -0.011 0.000 1.192 82 V CA -1.078 61.216 62.300 -0.011 0.000 0.962 82 V CB 2.127 33.944 31.823 -0.010 0.000 1.045 82 V HN -0.211 nan 8.190 nan 0.000 0.428 83 N N 4.897 123.591 118.700 -0.010 0.000 2.468 83 N HA 0.400 5.146 4.740 0.010 0.000 0.265 83 N C -0.684 174.821 175.510 -0.009 0.000 1.199 83 N CA 0.516 53.560 53.050 -0.010 0.000 0.928 83 N CB 0.627 39.108 38.487 -0.010 0.000 1.059 83 N HN 0.615 nan 8.380 nan 0.000 0.467 84 I N 3.054 123.620 120.570 -0.008 0.000 2.465 84 I HA 0.289 4.465 4.170 0.010 0.000 0.291 84 I C -0.284 175.830 176.117 -0.005 0.000 1.014 84 I CA -0.749 60.546 61.300 -0.008 0.000 1.093 84 I CB 1.799 39.792 38.000 -0.011 0.000 1.267 84 I HN 0.161 nan 8.210 nan 0.000 0.431 85 I N 5.351 125.918 120.570 -0.005 0.000 2.297 85 I HA 0.361 4.537 4.170 0.010 0.000 0.291 85 I C 0.845 176.959 176.117 -0.005 0.000 1.033 85 I CA -0.004 61.294 61.300 -0.003 0.000 1.253 85 I CB 0.478 38.476 38.000 -0.004 0.000 1.396 85 I HN 0.620 nan 8.210 nan 0.000 0.476 86 G N 5.682 114.481 108.800 -0.001 0.000 2.535 86 G HA2 0.368 4.334 3.960 0.010 0.000 0.303 86 G HA3 0.368 4.334 3.960 0.010 0.000 0.303 86 G C 0.898 175.797 174.900 -0.001 0.000 1.237 86 G CA -0.527 44.572 45.100 -0.002 0.000 0.986 86 G HN 0.573 nan 8.290 nan 0.000 0.494 87 R N 0.116 120.615 120.500 -0.001 0.000 2.127 87 R HA -0.141 4.205 4.340 0.010 0.000 0.238 87 R C 2.409 178.711 176.300 0.003 0.000 1.134 87 R CA 1.445 57.545 56.100 -0.001 0.000 0.975 87 R CB -0.172 30.128 30.300 0.000 0.000 0.865 87 R HN 0.725 nan 8.270 nan 0.000 0.447 88 N N 1.178 119.883 118.700 0.008 0.000 2.272 88 N HA -0.196 4.550 4.740 0.010 0.000 0.185 88 N C 1.489 177.006 175.510 0.012 0.000 1.014 88 N CA 1.459 54.516 53.050 0.013 0.000 0.870 88 N CB -0.164 38.334 38.487 0.020 0.000 0.975 88 N HN 0.308 nan 8.380 nan 0.000 0.433 89 L N -0.236 120.992 121.223 0.009 0.000 2.425 89 L HA 0.221 4.567 4.340 0.010 0.000 0.215 89 L C 2.437 179.305 176.870 -0.003 0.000 1.065 89 L CA -0.043 54.801 54.840 0.007 0.000 0.842 89 L CB -0.130 41.936 42.059 0.010 0.000 1.033 89 L HN -0.037 nan 8.230 nan 0.000 0.474 90 L N 0.270 121.487 121.223 -0.009 0.000 2.081 90 L HA -0.223 4.123 4.340 0.010 0.000 0.212 90 L C 2.837 179.692 176.870 -0.025 0.000 1.080 90 L CA 2.049 56.876 54.840 -0.022 0.000 0.754 90 L CB -1.190 40.857 42.059 -0.020 0.000 0.893 90 L HN 0.465 nan 8.230 nan 0.000 0.433 91 T N -3.452 111.094 114.554 -0.013 0.000 2.759 91 T HA -0.220 4.136 4.350 0.010 0.000 0.269 91 T C 1.828 176.523 174.700 -0.009 0.000 1.042 91 T CA 0.947 63.041 62.100 -0.010 0.000 1.140 91 T CB -0.248 68.619 68.868 -0.002 0.000 0.864 91 T HN 0.261 nan 8.240 nan 0.000 0.455 92 Q N 1.272 121.070 119.800 -0.003 0.000 2.230 92 Q HA 0.154 4.500 4.340 0.010 0.000 0.202 92 Q C 2.425 178.430 176.000 0.007 0.000 0.963 92 Q CA 1.031 56.839 55.803 0.008 0.000 0.866 92 Q CB -0.423 28.325 28.738 0.017 0.000 0.931 92 Q HN 0.915 nan 8.270 nan 0.000 0.452 93 I N -4.177 116.379 120.570 -0.024 0.000 3.883 93 I HA 0.366 4.542 4.170 0.010 0.000 0.326 93 I C 0.792 176.833 176.117 -0.127 0.000 1.283 93 I CA 0.582 61.835 61.300 -0.078 0.000 1.161 93 I CB -0.013 37.895 38.000 -0.155 0.000 1.012 93 I HN 0.107 nan 8.210 nan 0.000 0.421 94 G N 1.596 110.356 108.800 -0.065 0.000 2.182 94 G HA2 -0.294 3.672 3.960 0.010 0.000 0.248 94 G HA3 -0.294 3.672 3.960 0.010 0.000 0.248 94 G C 0.171 175.031 174.900 -0.067 0.000 1.042 94 G CA 0.063 45.131 45.100 -0.052 0.000 0.775 94 G HN 0.585 nan 8.290 nan 0.000 0.501 95 C N 2.065 121.322 119.300 -0.072 0.000 2.585 95 C HA 0.776 5.242 4.460 0.010 0.000 0.406 95 C C 1.194 176.163 174.990 -0.035 0.000 1.312 95 C CA 0.738 59.718 59.018 -0.063 0.000 1.924 95 C CB -0.572 27.130 27.740 -0.063 0.000 2.578 95 C HN 1.067 nan 8.230 nan 0.000 0.580 96 T N 4.681 119.219 114.554 -0.027 0.000 2.907 96 T HA 0.597 4.953 4.350 0.010 0.000 0.292 96 T C -0.777 173.925 174.700 0.004 0.000 1.043 96 T CA -0.806 61.287 62.100 -0.011 0.000 1.003 96 T CB 1.026 69.885 68.868 -0.015 0.000 1.084 96 T HN 0.584 nan 8.240 nan 0.000 0.483 97 L N 2.303 123.543 121.223 0.027 0.000 2.292 97 L HA 0.525 4.871 4.340 0.010 0.000 0.284 97 L C -0.323 176.601 176.870 0.089 0.000 1.065 97 L CA -0.662 54.221 54.840 0.072 0.000 0.806 97 L CB 0.711 42.838 42.059 0.113 0.000 1.175 97 L HN 0.726 nan 8.230 nan 0.000 0.431 98 N N 3.475 122.244 118.700 0.114 0.000 2.249 98 N HA 0.763 5.509 4.740 0.010 0.000 0.296 98 N C -1.121 174.506 175.510 0.196 0.000 1.051 98 N CA -0.499 52.588 53.050 0.062 0.000 0.815 98 N CB 2.036 40.525 38.487 0.004 0.000 1.487 98 N HN 0.427 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.927 119.950 -0.039 0.000 2.286 99 F HA 0.000 4.532 4.527 0.008 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 99 F CB 0.000 38.968 39.000 -0.053 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574