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 2bb9_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG 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 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.715 31.700 0.026 0.000 0.726 2 Q N 0.978 120.784 119.800 0.010 0.000 2.368 2 Q HA 0.589 4.933 4.340 0.006 0.000 0.263 2 Q C -0.903 175.102 176.000 0.008 0.000 1.009 2 Q CA -0.592 55.214 55.803 0.005 0.000 0.818 2 Q CB 0.798 29.543 28.738 0.012 0.000 1.239 2 Q HN 0.366 nan 8.270 nan 0.000 0.464 3 I N 3.089 123.657 120.570 -0.003 0.000 2.321 3 I HA 0.184 4.358 4.170 0.006 0.000 0.291 3 I C 0.619 176.728 176.117 -0.014 0.000 0.998 3 I CA -0.459 60.840 61.300 -0.001 0.000 1.227 3 I CB 1.759 39.754 38.000 -0.009 0.000 1.368 3 I HN 0.551 nan 8.210 nan 0.000 0.466 4 T N 6.043 120.600 114.554 0.005 0.000 2.860 4 T HA 0.316 4.669 4.350 0.006 0.000 0.299 4 T C 0.715 175.371 174.700 -0.074 0.000 1.045 4 T CA -0.049 62.032 62.100 -0.031 0.000 1.071 4 T CB 0.511 69.442 68.868 0.105 0.000 0.985 4 T HN 0.483 nan 8.240 nan 0.000 0.537 5 L N 3.026 124.118 121.223 -0.217 0.000 2.769 5 L HA 0.273 4.617 4.340 0.006 0.000 0.240 5 L C 1.173 177.953 176.870 -0.150 0.000 1.163 5 L CA -0.333 54.398 54.840 -0.181 0.000 0.962 5 L CB -0.002 41.926 42.059 -0.217 0.000 1.258 5 L HN 0.795 nan 8.230 nan 0.000 0.513 6 W N 0.643 121.940 121.300 -0.005 0.000 2.425 6 W HA -0.095 4.569 4.660 0.006 0.000 0.277 6 W C 1.054 177.569 176.519 -0.007 0.000 1.231 6 W CA 0.009 57.350 57.345 -0.007 0.000 1.248 6 W CB 0.188 29.646 29.460 -0.004 0.000 1.117 6 W HN 0.186 nan 8.180 nan 0.000 0.568 7 Q N -1.049 118.870 119.800 0.199 0.000 2.496 7 Q HA 0.368 4.711 4.340 0.006 0.000 0.286 7 Q C -0.287 175.747 176.000 0.057 0.000 1.103 7 Q CA -0.939 54.932 55.803 0.113 0.000 0.813 7 Q CB 0.925 29.722 28.738 0.099 0.000 1.444 7 Q HN -0.135 nan 8.270 nan 0.000 0.443 8 R N 1.968 122.491 120.500 0.038 0.000 2.570 8 R HA 0.129 4.472 4.340 0.006 0.000 0.277 8 R C -1.912 174.396 176.300 0.014 0.000 1.039 8 R CA -1.048 55.061 56.100 0.016 0.000 1.065 8 R CB -0.052 30.255 30.300 0.012 0.000 0.964 8 R HN 0.375 nan 8.270 nan 0.000 0.428 9 P HA 0.081 nan 4.420 nan 0.000 0.252 9 P C -0.787 176.513 177.300 0.000 0.000 1.727 9 P CA 0.192 63.292 63.100 -0.000 0.000 1.134 9 P CB 0.168 31.860 31.700 -0.013 0.000 1.876 10 L N 3.621 124.848 121.223 0.006 0.000 2.307 10 L HA 0.583 4.927 4.340 0.006 0.000 0.282 10 L C 0.824 177.698 176.870 0.007 0.000 1.051 10 L CA -0.864 53.979 54.840 0.005 0.000 0.804 10 L CB 1.743 43.806 42.059 0.008 0.000 1.197 10 L HN 0.147 nan 8.230 nan 0.000 0.431 11 V N -0.921 118.996 119.914 0.005 0.000 3.181 11 V HA 0.620 4.744 4.120 0.006 0.000 0.308 11 V C -0.273 175.826 176.094 0.008 0.000 1.214 11 V CA -0.635 61.670 62.300 0.008 0.000 1.053 11 V CB 1.988 33.815 31.823 0.006 0.000 1.069 11 V HN 0.635 nan 8.190 nan 0.000 0.441 12 T N 3.880 118.441 114.554 0.012 0.000 2.845 12 T HA 0.730 5.084 4.350 0.006 0.000 0.288 12 T C -0.039 174.669 174.700 0.013 0.000 0.980 12 T CA 0.039 62.145 62.100 0.010 0.000 1.071 12 T CB 0.715 69.590 68.868 0.011 0.000 0.941 12 T HN 0.993 nan 8.240 nan 0.000 0.487 13 I N -0.473 120.101 120.570 0.007 0.000 2.892 13 I HA 0.772 4.945 4.170 0.006 0.000 0.306 13 I C -0.770 175.349 176.117 0.003 0.000 1.078 13 I CA -1.270 60.034 61.300 0.008 0.000 1.032 13 I CB 2.314 40.316 38.000 0.003 0.000 1.229 13 I HN 0.367 nan 8.210 nan 0.000 0.435 14 K N 5.035 125.436 120.400 0.003 0.000 2.463 14 K HA 0.699 5.022 4.320 0.006 0.000 0.255 14 K C -1.859 174.737 176.600 -0.008 0.000 0.942 14 K CA -0.668 55.617 56.287 -0.003 0.000 0.814 14 K CB 2.106 34.606 32.500 -0.000 0.000 1.122 14 K HN 0.826 nan 8.250 nan 0.000 0.425 15 I N 2.541 123.100 120.570 -0.018 0.000 2.680 15 I HA 0.328 4.501 4.170 0.006 0.000 0.291 15 I C 0.245 176.339 176.117 -0.039 0.000 1.244 15 I CA 0.080 61.363 61.300 -0.028 0.000 1.042 15 I CB 1.819 39.799 38.000 -0.034 0.000 1.277 15 I HN 0.870 nan 8.210 nan 0.000 0.423 16 G N 4.529 113.304 108.800 -0.042 0.000 2.225 16 G HA2 -0.127 3.836 3.960 0.006 0.000 0.267 16 G HA3 -0.127 3.836 3.960 0.006 0.000 0.267 16 G C 1.016 175.895 174.900 -0.035 0.000 1.024 16 G CA 0.475 45.546 45.100 -0.048 0.000 0.784 16 G HN 2.141 nan 8.290 nan 0.000 0.507 17 G N -1.710 107.075 108.800 -0.025 0.000 2.143 17 G HA2 -0.008 3.956 3.960 0.006 0.000 0.248 17 G HA3 -0.008 3.956 3.960 0.006 0.000 0.248 17 G C 0.124 175.013 174.900 -0.018 0.000 0.991 17 G CA 1.377 46.466 45.100 -0.019 0.000 0.689 17 G HN 2.004 nan 8.290 nan 0.000 0.522 18 Q N -0.736 119.051 119.800 -0.021 0.000 2.389 18 Q HA 0.770 5.113 4.340 0.006 0.000 0.277 18 Q C -0.631 175.360 176.000 -0.016 0.000 1.082 18 Q CA -1.253 54.539 55.803 -0.018 0.000 0.810 18 Q CB 1.922 30.646 28.738 -0.023 0.000 1.374 18 Q HN 0.245 nan 8.270 nan 0.000 0.422 19 L N 1.659 122.875 121.223 -0.012 0.000 2.312 19 L HA 0.582 4.926 4.340 0.006 0.000 0.281 19 L C -0.170 176.695 176.870 -0.009 0.000 1.070 19 L CA -0.363 54.472 54.840 -0.008 0.000 0.805 19 L CB 0.916 42.972 42.059 -0.005 0.000 1.174 19 L HN 0.591 nan 8.230 nan 0.000 0.434 20 K N 1.833 122.229 120.400 -0.008 0.000 2.509 20 K HA 0.397 4.720 4.320 0.006 0.000 0.266 20 K C -1.325 175.273 176.600 -0.005 0.000 0.987 20 K CA -0.908 55.374 56.287 -0.009 0.000 0.868 20 K CB 2.784 35.276 32.500 -0.014 0.000 1.421 20 K HN 0.463 nan 8.250 nan 0.000 0.444 21 E N 0.897 121.094 120.200 -0.004 0.000 2.191 21 E HA 0.579 4.933 4.350 0.006 0.000 0.278 21 E C -1.582 175.016 176.600 -0.003 0.000 0.972 21 E CA -0.578 55.821 56.400 -0.002 0.000 0.804 21 E CB 1.465 31.164 29.700 -0.001 0.000 1.110 21 E HN 0.627 nan 8.360 nan 0.000 0.394 22 A N 3.836 126.655 122.820 -0.002 0.000 2.515 22 A HA 0.526 4.849 4.320 0.006 0.000 0.296 22 A C -1.751 175.831 177.584 -0.004 0.000 1.094 22 A CA -0.785 51.250 52.037 -0.004 0.000 0.718 22 A CB 1.381 20.378 19.000 -0.004 0.000 1.307 22 A HN 0.558 nan 8.150 nan 0.000 0.408 23 L N 1.556 122.775 121.223 -0.006 0.000 2.275 23 L HA 0.554 4.897 4.340 0.006 0.000 0.288 23 L C -0.784 176.080 176.870 -0.010 0.000 1.046 23 L CA -0.258 54.578 54.840 -0.007 0.000 0.805 23 L CB 0.697 42.751 42.059 -0.008 0.000 1.193 23 L HN 0.577 nan 8.230 nan 0.000 0.426 24 L N 4.965 126.181 121.223 -0.012 0.000 2.385 24 L HA 0.274 4.617 4.340 0.006 0.000 0.281 24 L C -0.476 176.384 176.870 -0.017 0.000 1.106 24 L CA -0.081 54.750 54.840 -0.016 0.000 0.856 24 L CB 0.354 42.400 42.059 -0.020 0.000 1.186 24 L HN 0.606 nan 8.230 nan 0.000 0.453 25 D N 1.909 122.300 120.400 -0.016 0.000 2.461 25 D HA 0.114 4.757 4.640 0.006 0.000 0.240 25 D C 1.199 177.489 176.300 -0.016 0.000 1.094 25 D CA -0.433 53.556 54.000 -0.017 0.000 0.868 25 D CB 1.462 42.252 40.800 -0.017 0.000 1.062 25 D HN 0.572 nan 8.370 nan 0.000 0.530 26 T N -0.091 114.453 114.554 -0.016 0.000 2.962 26 T HA -0.003 4.351 4.350 0.006 0.000 0.270 26 T C 1.710 176.403 174.700 -0.011 0.000 1.088 26 T CA 0.703 62.796 62.100 -0.012 0.000 1.127 26 T CB -0.023 68.840 68.868 -0.008 0.000 0.883 26 T HN 0.317 nan 8.240 nan 0.000 0.493 27 G N 0.611 109.401 108.800 -0.016 0.000 3.026 27 G HA2 0.511 4.475 3.960 0.006 0.000 0.208 27 G HA3 0.511 4.475 3.960 0.006 0.000 0.208 27 G C 0.334 175.223 174.900 -0.019 0.000 1.169 27 G CA 0.017 45.106 45.100 -0.018 0.000 0.788 27 G HN 0.836 nan 8.290 nan 0.000 0.533 28 A N 0.102 122.912 122.820 -0.016 0.000 2.331 28 A HA 0.572 4.895 4.320 0.006 0.000 0.320 28 A C 0.492 178.072 177.584 -0.006 0.000 1.138 28 A CA -0.522 51.506 52.037 -0.015 0.000 0.790 28 A CB 1.184 20.175 19.000 -0.015 0.000 1.206 28 A HN 0.013 nan 8.150 nan 0.000 0.470 29 D N 0.747 121.145 120.400 -0.003 0.000 2.149 29 D HA -0.029 4.614 4.640 0.006 0.000 0.201 29 D C 0.065 176.370 176.300 0.010 0.000 0.972 29 D CA 1.552 55.554 54.000 0.005 0.000 0.835 29 D CB 0.235 41.041 40.800 0.009 0.000 0.966 29 D HN 0.637 nan 8.370 nan 0.000 0.476 30 D N -0.653 119.753 120.400 0.011 0.000 2.449 30 D HA 0.308 4.951 4.640 0.006 0.000 0.250 30 D C -0.289 176.019 176.300 0.014 0.000 1.050 30 D CA -0.321 53.690 54.000 0.018 0.000 1.024 30 D CB 1.238 42.054 40.800 0.027 0.000 1.218 30 D HN -0.261 nan 8.370 nan 0.000 0.566 31 T N 0.383 114.949 114.554 0.021 0.000 2.779 31 T HA 0.466 4.819 4.350 0.006 0.000 0.280 31 T C -0.697 174.016 174.700 0.022 0.000 0.987 31 T CA -0.560 61.550 62.100 0.017 0.000 0.966 31 T CB 1.282 70.161 68.868 0.018 0.000 0.933 31 T HN 0.128 nan 8.240 nan 0.000 0.442 32 V N 6.000 125.922 119.914 0.013 0.000 2.638 32 V HA 0.685 4.809 4.120 0.006 0.000 0.306 32 V C -1.432 174.664 176.094 0.004 0.000 1.052 32 V CA -0.768 61.541 62.300 0.015 0.000 0.885 32 V CB 1.334 33.165 31.823 0.013 0.000 0.999 32 V HN 0.775 nan 8.190 nan 0.000 0.424 33 L N 4.591 125.814 121.223 0.001 0.000 2.319 33 L HA 0.650 4.993 4.340 0.006 0.000 0.267 33 L C 0.251 177.112 176.870 -0.016 0.000 1.011 33 L CA -0.892 53.941 54.840 -0.012 0.000 0.818 33 L CB 2.082 44.127 42.059 -0.022 0.000 1.316 33 L HN 0.590 nan 8.230 nan 0.000 0.432 34 E N 0.780 120.968 120.200 -0.020 0.000 2.425 34 E HA 0.022 4.376 4.350 0.006 0.000 0.258 34 E C -0.500 176.080 176.600 -0.032 0.000 1.151 34 E CA -0.520 55.867 56.400 -0.022 0.000 0.958 34 E CB 0.444 30.133 29.700 -0.020 0.000 0.968 34 E HN 0.321 nan 8.360 nan 0.000 0.451 35 E N 1.696 121.876 120.200 -0.034 0.000 2.765 35 E HA -0.096 4.258 4.350 0.006 0.000 0.256 35 E C -0.047 176.521 176.600 -0.054 0.000 0.935 35 E CA 1.082 57.454 56.400 -0.046 0.000 0.954 35 E CB -0.049 29.626 29.700 -0.041 0.000 0.908 35 E HN 0.417 nan 8.360 nan 0.000 0.500 36 M N -0.434 119.121 119.600 -0.076 0.000 2.790 36 M HA 0.349 4.832 4.480 0.006 0.000 0.272 36 M C -0.787 175.436 176.300 -0.129 0.000 1.168 36 M CA -0.877 54.370 55.300 -0.089 0.000 0.829 36 M CB 1.877 34.422 32.600 -0.092 0.000 1.675 36 M HN 0.105 nan 8.290 nan 0.000 0.505 37 S N 0.986 116.611 115.700 -0.125 0.000 2.541 37 S HA 0.853 5.326 4.470 0.006 0.000 0.283 37 S C -1.063 173.394 174.600 -0.238 0.000 1.196 37 S CA -0.603 57.508 58.200 -0.148 0.000 1.062 37 S CB 0.585 63.739 63.200 -0.077 0.000 1.009 37 S HN 0.614 nan 8.310 nan 0.000 0.502 38 L N 4.906 125.899 121.223 -0.384 0.000 2.409 38 L HA 0.598 4.941 4.340 0.006 0.000 0.262 38 L C -2.116 174.610 176.870 -0.239 0.000 0.992 38 L CA -2.037 52.512 54.840 -0.485 0.000 0.817 38 L CB 2.578 44.002 42.059 -1.059 0.000 1.350 38 L HN 0.564 nan 8.230 nan 0.000 0.411 39 P HA 0.453 nan 4.420 nan 0.000 0.276 39 P C -0.078 177.337 177.300 0.192 0.000 1.244 39 P CA 0.206 63.342 63.100 0.060 0.000 0.801 39 P CB 1.525 33.243 31.700 0.031 0.000 1.006 40 G N 0.745 109.670 108.800 0.208 0.000 2.685 40 G HA2 -0.117 3.847 3.960 0.006 0.000 0.387 40 G HA3 -0.117 3.847 3.960 0.006 0.000 0.387 40 G C -0.737 174.340 174.900 0.295 0.000 1.324 40 G CA -0.765 44.469 45.100 0.224 0.000 0.878 40 G HN 0.711 nan 8.290 nan 0.000 0.527 41 R N -0.282 120.322 120.500 0.174 0.000 2.577 41 R HA 0.790 5.133 4.340 0.006 0.000 0.269 41 R C 0.544 176.871 176.300 0.045 0.000 1.084 41 R CA 0.172 56.310 56.100 0.062 0.000 1.163 41 R CB 0.450 30.720 30.300 -0.050 0.000 1.100 41 R HN 0.885 nan 8.270 nan 0.000 0.547 42 W N -0.798 120.353 121.300 -0.248 0.000 3.075 42 W HA 0.603 5.266 4.660 0.005 0.000 0.334 42 W C -1.381 174.989 176.519 -0.248 0.000 1.243 42 W CA -0.831 56.249 57.345 -0.442 0.000 1.170 42 W CB 0.976 29.851 29.460 -0.975 0.000 1.452 42 W HN 0.145 nan 8.180 nan 0.000 0.572 43 K N 1.159 121.588 120.400 0.048 0.000 2.426 43 K HA 0.518 4.841 4.320 0.006 0.000 0.251 43 K C -2.710 174.021 176.600 0.219 0.000 0.941 43 K CA -2.010 54.266 56.287 -0.018 0.000 0.808 43 K CB 2.429 34.902 32.500 -0.045 0.000 1.265 43 K HN 0.050 nan 8.250 nan 0.000 0.432 44 P HA 0.279 nan 4.420 nan 0.000 0.274 44 P C -0.913 176.457 177.300 0.117 0.000 1.231 44 P CA -0.291 62.941 63.100 0.220 0.000 0.790 44 P CB 0.738 32.545 31.700 0.179 0.000 0.951 45 K N 1.694 122.159 120.400 0.107 0.000 2.551 45 K HA 0.533 4.856 4.320 0.006 0.000 0.269 45 K C -1.518 175.139 176.600 0.094 0.000 0.949 45 K CA -0.668 55.671 56.287 0.085 0.000 0.849 45 K CB 1.273 33.823 32.500 0.082 0.000 1.411 45 K HN 0.292 nan 8.250 nan 0.000 0.432 46 M N 5.163 124.827 119.600 0.107 0.000 2.227 46 M HA 0.425 4.908 4.480 0.006 0.000 0.335 46 M C -0.417 176.043 176.300 0.267 0.000 1.053 46 M CA -0.722 54.680 55.300 0.171 0.000 0.973 46 M CB 0.888 33.555 32.600 0.110 0.000 1.623 46 M HN 0.574 nan 8.290 nan 0.000 0.434 47 I N 0.013 120.736 120.570 0.256 0.000 2.509 47 I HA 1.002 5.175 4.170 0.006 0.000 0.293 47 I C -0.044 176.047 176.117 -0.043 0.000 1.020 47 I CA -0.722 60.665 61.300 0.146 0.000 1.088 47 I CB 2.202 40.231 38.000 0.049 0.000 1.267 47 I HN 0.630 nan 8.210 nan 0.000 0.430 48 G N 2.421 110.936 108.800 -0.475 0.000 2.533 48 G HA2 0.846 4.809 3.960 0.006 0.000 0.304 48 G HA3 0.846 4.809 3.960 0.006 0.000 0.304 48 G C -0.733 173.804 174.900 -0.606 0.000 1.263 48 G CA -0.507 43.889 45.100 -1.173 0.000 0.964 48 G HN 1.124 nan 8.290 nan 0.000 0.479 49 G N -0.740 107.769 108.800 -0.485 0.000 2.604 49 G HA2 0.397 4.360 3.960 0.006 0.000 0.242 49 G HA3 0.397 4.360 3.960 0.006 0.000 0.242 49 G C -0.972 173.816 174.900 -0.186 0.000 1.208 49 G CA -0.754 44.191 45.100 -0.258 0.000 0.912 49 G HN 0.587 nan 8.290 nan 0.000 0.502 50 I N 2.215 122.717 120.570 -0.114 0.000 2.668 50 I HA 0.318 4.492 4.170 0.006 0.000 0.285 50 I C 1.713 177.790 176.117 -0.066 0.000 1.168 50 I CA 2.175 63.431 61.300 -0.074 0.000 1.424 50 I CB -0.041 37.928 38.000 -0.051 0.000 1.377 50 I HN 1.594 nan 8.210 nan 0.000 0.560 51 G N 4.192 112.965 108.800 -0.045 0.000 2.213 51 G HA2 -0.049 3.914 3.960 0.006 0.000 0.236 51 G HA3 -0.049 3.914 3.960 0.006 0.000 0.236 51 G C 0.594 175.488 174.900 -0.010 0.000 0.991 51 G CA 0.056 45.142 45.100 -0.023 0.000 0.629 51 G HN 1.606 nan 8.290 nan 0.000 0.517 52 G N -1.353 107.418 108.800 -0.049 0.000 2.342 52 G HA2 0.385 4.349 3.960 0.006 0.000 0.220 52 G HA3 0.385 4.349 3.960 0.006 0.000 0.220 52 G C -0.460 174.376 174.900 -0.107 0.000 1.243 52 G CA -0.221 44.886 45.100 0.011 0.000 1.083 52 G HN 1.064 nan 8.290 nan 0.000 0.500 53 F N 0.664 120.617 119.950 0.005 0.000 2.483 53 F HA 0.813 5.344 4.527 0.007 0.000 0.329 53 F C 1.025 176.829 175.800 0.007 0.000 1.064 53 F CA -0.400 57.604 58.000 0.007 0.000 0.986 53 F CB 1.871 40.876 39.000 0.008 0.000 1.218 53 F HN 0.629 nan 8.300 nan 0.000 0.484 54 I N -0.720 119.966 120.570 0.194 0.000 2.730 54 I HA 0.538 4.711 4.170 0.006 0.000 0.298 54 I C -1.281 174.907 176.117 0.118 0.000 1.089 54 I CA -1.114 60.255 61.300 0.115 0.000 1.041 54 I CB 2.210 40.242 38.000 0.054 0.000 1.235 54 I HN 0.466 nan 8.210 nan 0.000 0.423 55 K N 4.400 124.849 120.400 0.082 0.000 2.201 55 K HA 0.695 5.018 4.320 0.006 0.000 0.278 55 K C -0.818 175.810 176.600 0.047 0.000 1.027 55 K CA -0.565 55.765 56.287 0.071 0.000 0.909 55 K CB 1.557 34.092 32.500 0.058 0.000 1.062 55 K HN 0.687 nan 8.250 nan 0.000 0.465 56 V N 0.625 120.570 119.914 0.051 0.000 3.160 56 V HA 0.627 4.750 4.120 0.006 0.000 0.310 56 V C -1.069 175.038 176.094 0.021 0.000 1.181 56 V CA -1.269 61.047 62.300 0.025 0.000 1.047 56 V CB 1.825 33.672 31.823 0.041 0.000 1.068 56 V HN 0.771 nan 8.190 nan 0.000 0.441 57 R N 1.447 121.924 120.500 -0.039 0.000 2.346 57 R HA 0.493 4.836 4.340 0.006 0.000 0.311 57 R C -0.732 175.570 176.300 0.004 0.000 0.983 57 R CA -0.465 55.574 56.100 -0.101 0.000 0.880 57 R CB 1.858 31.828 30.300 -0.550 0.000 1.100 57 R HN 0.889 nan 8.270 nan 0.000 0.453 58 Q N 3.375 123.198 119.800 0.039 0.000 2.331 58 Q HA 0.211 4.555 4.340 0.006 0.000 0.257 58 Q C -1.471 174.520 176.000 -0.016 0.000 0.957 58 Q CA -0.437 55.403 55.803 0.062 0.000 0.923 58 Q CB 0.732 29.514 28.738 0.074 0.000 1.212 58 Q HN 0.510 nan 8.270 nan 0.000 0.443 59 Y N 2.447 122.817 120.300 0.116 0.000 2.335 59 Y HA 0.317 4.870 4.550 0.006 0.000 0.338 59 Y C -0.123 175.823 175.900 0.077 0.000 0.977 59 Y CA -0.740 57.429 58.100 0.116 0.000 1.114 59 Y CB 1.471 39.980 38.460 0.082 0.000 1.182 59 Y HN 0.579 nan 8.280 nan 0.000 0.463 60 D N 2.039 122.558 120.400 0.199 0.000 2.326 60 D HA 0.189 4.833 4.640 0.006 0.000 0.251 60 D C -0.444 175.924 176.300 0.114 0.000 1.023 60 D CA -0.463 53.613 54.000 0.127 0.000 0.966 60 D CB 1.197 42.047 40.800 0.082 0.000 1.156 60 D HN 0.569 nan 8.370 nan 0.000 0.494 61 Q N -0.113 119.735 119.800 0.080 0.000 2.443 61 Q HA -0.169 4.174 4.340 0.006 0.000 0.337 61 Q C -0.624 175.414 176.000 0.062 0.000 1.401 61 Q CA 0.384 56.224 55.803 0.062 0.000 0.943 61 Q CB -0.856 27.915 28.738 0.054 0.000 1.177 61 Q HN 0.326 nan 8.270 nan 0.000 0.394 62 I N 1.230 121.837 120.570 0.060 0.000 2.359 62 I HA 0.307 4.481 4.170 0.006 0.000 0.294 62 I C 0.682 176.814 176.117 0.024 0.000 0.987 62 I CA -0.625 60.699 61.300 0.040 0.000 1.225 62 I CB 1.299 39.320 38.000 0.034 0.000 1.366 62 I HN 0.233 nan 8.210 nan 0.000 0.466 63 L N 7.034 128.266 121.223 0.014 0.000 2.349 63 L HA 0.487 4.830 4.340 0.006 0.000 0.275 63 L C -0.093 176.780 176.870 0.006 0.000 1.115 63 L CA -0.019 54.828 54.840 0.012 0.000 0.820 63 L CB 0.714 42.779 42.059 0.009 0.000 1.135 63 L HN 0.402 nan 8.230 nan 0.000 0.445 64 I N 2.208 122.785 120.570 0.011 0.000 2.913 64 I HA 0.321 4.495 4.170 0.006 0.000 0.302 64 I C -0.896 175.233 176.117 0.020 0.000 1.246 64 I CA -0.680 60.626 61.300 0.010 0.000 1.010 64 I CB 2.792 40.798 38.000 0.010 0.000 1.259 64 I HN 0.577 nan 8.210 nan 0.000 0.434 65 E N 5.347 125.559 120.200 0.020 0.000 2.185 65 E HA 0.569 4.922 4.350 0.006 0.000 0.261 65 E C -1.246 175.378 176.600 0.040 0.000 0.879 65 E CA -0.481 55.939 56.400 0.032 0.000 0.756 65 E CB 2.673 32.385 29.700 0.020 0.000 1.152 65 E HN 0.368 nan 8.360 nan 0.000 0.416 66 I N 2.403 123.012 120.570 0.065 0.000 2.382 66 I HA 0.159 4.332 4.170 0.006 0.000 0.285 66 I C -0.064 176.112 176.117 0.097 0.000 1.007 66 I CA -0.756 60.577 61.300 0.056 0.000 1.142 66 I CB 1.248 39.266 38.000 0.029 0.000 1.289 66 I HN 0.752 nan 8.210 nan 0.000 0.453 67 C N 4.927 124.275 119.300 0.080 0.000 4.365 67 C HA -0.160 4.303 4.460 0.006 0.000 0.299 67 C C 1.565 176.671 174.990 0.193 0.000 1.409 67 C CA 0.567 59.652 59.018 0.112 0.000 2.007 67 C CB -2.539 25.255 27.740 0.089 0.000 1.264 67 C HN 1.309 nan 8.230 nan 0.000 0.777 68 G N -1.320 107.549 108.800 0.115 0.000 2.179 68 G HA2 -0.241 3.722 3.960 0.006 0.000 0.260 68 G HA3 -0.241 3.722 3.960 0.006 0.000 0.260 68 G C -0.360 174.517 174.900 -0.038 0.000 0.977 68 G CA 0.662 45.784 45.100 0.037 0.000 0.641 68 G HN 0.894 nan 8.290 nan 0.000 0.533 69 H N 0.867 119.937 119.070 0.001 0.000 2.541 69 H HA 0.556 5.111 4.556 -0.001 0.000 0.316 69 H C 0.476 175.805 175.328 0.001 0.000 1.043 69 H CA -0.344 55.705 56.048 0.001 0.000 1.232 69 H CB 0.951 30.714 29.762 0.001 0.000 1.406 69 H HN 0.245 nan 8.280 nan 0.000 0.469 70 K N 2.031 122.469 120.400 0.064 0.000 2.237 70 K HA 0.713 5.036 4.320 0.006 0.000 0.270 70 K C -0.402 176.230 176.600 0.054 0.000 1.015 70 K CA -0.436 55.877 56.287 0.044 0.000 0.949 70 K CB 1.174 33.682 32.500 0.014 0.000 0.976 70 K HN 0.682 nan 8.250 nan 0.000 0.472 71 A N 2.275 125.119 122.820 0.040 0.000 2.564 71 A HA 0.679 5.003 4.320 0.006 0.000 0.291 71 A C -1.806 175.794 177.584 0.028 0.000 1.102 71 A CA -0.741 51.317 52.037 0.036 0.000 0.660 71 A CB 1.136 20.159 19.000 0.039 0.000 1.283 71 A HN 0.702 nan 8.150 nan 0.000 0.430 72 I N -0.466 120.120 120.570 0.027 0.000 2.686 72 I HA 0.757 4.931 4.170 0.006 0.000 0.295 72 I C -0.012 176.123 176.117 0.030 0.000 1.114 72 I CA 0.253 61.569 61.300 0.027 0.000 1.038 72 I CB 2.247 40.263 38.000 0.026 0.000 1.238 72 I HN 1.499 nan 8.210 nan 0.000 0.420 73 G N 3.287 112.109 108.800 0.035 0.000 2.342 73 G HA2 0.248 4.212 3.960 0.006 0.000 0.297 73 G HA3 0.248 4.212 3.960 0.006 0.000 0.297 73 G C -1.424 173.508 174.900 0.053 0.000 1.313 73 G CA -0.587 44.537 45.100 0.040 0.000 0.830 73 G HN 0.467 nan 8.290 nan 0.000 0.506 74 T N 0.264 114.852 114.554 0.057 0.000 2.884 74 T HA 0.514 4.867 4.350 0.006 0.000 0.298 74 T C -0.148 174.600 174.700 0.079 0.000 0.998 74 T CA 0.050 62.197 62.100 0.078 0.000 1.124 74 T CB 1.223 70.133 68.868 0.070 0.000 0.931 74 T HN 0.608 nan 8.240 nan 0.000 0.531 75 V N 5.219 125.200 119.914 0.112 0.000 2.531 75 V HA 0.434 4.557 4.120 0.006 0.000 0.301 75 V C -0.201 175.984 176.094 0.151 0.000 1.034 75 V CA -0.889 61.469 62.300 0.097 0.000 0.865 75 V CB 1.622 33.479 31.823 0.056 0.000 0.995 75 V HN 0.710 nan 8.190 nan 0.000 0.424 76 L N 4.870 126.157 121.223 0.106 0.000 2.325 76 L HA 0.731 5.075 4.340 0.006 0.000 0.279 76 L C -0.636 176.287 176.870 0.089 0.000 1.054 76 L CA -0.809 54.098 54.840 0.113 0.000 0.804 76 L CB 1.797 43.899 42.059 0.072 0.000 1.200 76 L HN 0.328 nan 8.230 nan 0.000 0.436 77 V N 1.506 121.479 119.914 0.098 0.000 2.531 77 V HA 0.927 5.050 4.120 0.006 0.000 0.301 77 V C 0.255 176.351 176.094 0.004 0.000 1.034 77 V CA -0.240 62.084 62.300 0.040 0.000 0.865 77 V CB 1.426 33.276 31.823 0.044 0.000 0.995 77 V HN 1.016 nan 8.190 nan 0.000 0.424 78 G N 4.751 113.546 108.800 -0.008 0.000 2.428 78 G HA2 0.470 4.434 3.960 0.006 0.000 0.304 78 G HA3 0.470 4.434 3.960 0.006 0.000 0.304 78 G C -3.068 171.825 174.900 -0.011 0.000 1.303 78 G CA -0.493 44.599 45.100 -0.014 0.000 0.825 78 G HN 0.396 nan 8.290 nan 0.000 0.484 79 P HA 0.167 nan 4.420 nan 0.000 0.228 79 P C 0.271 177.570 177.300 -0.002 0.000 1.748 79 P CA 0.345 63.443 63.100 -0.004 0.000 0.909 79 P CB -0.245 31.455 31.700 0.000 0.000 1.882 80 T N 1.235 115.786 114.554 -0.005 0.000 2.897 80 T HA 0.258 4.612 4.350 0.006 0.000 0.294 80 T C -1.373 173.322 174.700 -0.008 0.000 1.004 80 T CA -1.663 60.433 62.100 -0.007 0.000 1.106 80 T CB 0.619 69.483 68.868 -0.007 0.000 0.949 80 T HN -0.023 nan 8.240 nan 0.000 0.520 81 P HA 0.110 nan 4.420 nan 0.000 0.220 81 P C -0.166 177.128 177.300 -0.009 0.000 1.148 81 P CA 0.373 63.467 63.100 -0.009 0.000 0.803 81 P CB 0.257 31.951 31.700 -0.010 0.000 0.782 82 V N -1.078 118.830 119.914 -0.010 0.000 3.087 82 V HA 0.329 4.452 4.120 0.006 0.000 0.306 82 V C -1.433 174.655 176.094 -0.010 0.000 1.187 82 V CA -1.145 61.150 62.300 -0.009 0.000 0.999 82 V CB 2.256 34.074 31.823 -0.009 0.000 1.049 82 V HN -0.248 nan 8.190 nan 0.000 0.431 83 N N 4.231 122.925 118.700 -0.009 0.000 2.475 83 N HA 0.431 5.175 4.740 0.006 0.000 0.267 83 N C -0.762 174.744 175.510 -0.008 0.000 1.169 83 N CA 0.364 53.409 53.050 -0.009 0.000 0.947 83 N CB 0.847 39.329 38.487 -0.010 0.000 1.061 83 N HN 0.558 nan 8.380 nan 0.000 0.466 84 I N 3.113 123.679 120.570 -0.007 0.000 2.436 84 I HA 0.292 4.465 4.170 0.006 0.000 0.289 84 I C -0.320 175.794 176.117 -0.004 0.000 1.010 84 I CA -0.738 60.557 61.300 -0.007 0.000 1.098 84 I CB 1.753 39.748 38.000 -0.009 0.000 1.266 84 I HN 0.152 nan 8.210 nan 0.000 0.434 85 I N 5.487 126.054 120.570 -0.006 0.000 2.297 85 I HA 0.364 4.538 4.170 0.006 0.000 0.291 85 I C 0.846 176.959 176.117 -0.005 0.000 1.033 85 I CA 0.039 61.337 61.300 -0.004 0.000 1.253 85 I CB 0.639 38.635 38.000 -0.006 0.000 1.396 85 I HN 0.615 nan 8.210 nan 0.000 0.476 86 G N 5.670 114.470 108.800 -0.001 0.000 2.537 86 G HA2 0.374 4.337 3.960 0.006 0.000 0.297 86 G HA3 0.374 4.337 3.960 0.006 0.000 0.297 86 G C 0.917 175.816 174.900 -0.001 0.000 1.310 86 G CA -0.529 44.569 45.100 -0.002 0.000 1.027 86 G HN 0.572 nan 8.290 nan 0.000 0.505 87 R N 0.155 120.655 120.500 -0.001 0.000 2.139 87 R HA -0.158 4.185 4.340 0.006 0.000 0.243 87 R C 2.397 178.699 176.300 0.003 0.000 1.145 87 R CA 1.560 57.660 56.100 -0.001 0.000 0.976 87 R CB -0.219 30.081 30.300 0.000 0.000 0.866 87 R HN 0.719 nan 8.270 nan 0.000 0.449 88 N N 1.194 119.899 118.700 0.008 0.000 2.272 88 N HA -0.197 4.546 4.740 0.006 0.000 0.185 88 N C 1.486 177.003 175.510 0.012 0.000 1.014 88 N CA 1.478 54.536 53.050 0.013 0.000 0.870 88 N CB -0.202 38.297 38.487 0.020 0.000 0.975 88 N HN 0.319 nan 8.380 nan 0.000 0.433 89 L N -0.367 120.862 121.223 0.009 0.000 2.537 89 L HA 0.238 4.581 4.340 0.006 0.000 0.224 89 L C 2.376 179.245 176.870 -0.001 0.000 1.065 89 L CA -0.051 54.794 54.840 0.009 0.000 0.860 89 L CB -0.065 42.001 42.059 0.011 0.000 1.086 89 L HN -0.027 nan 8.230 nan 0.000 0.482 90 L N 0.218 121.436 121.223 -0.008 0.000 2.083 90 L HA -0.185 4.158 4.340 0.006 0.000 0.209 90 L C 2.823 179.681 176.870 -0.021 0.000 1.083 90 L CA 1.956 56.783 54.840 -0.021 0.000 0.752 90 L CB -0.951 41.096 42.059 -0.020 0.000 0.899 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.614 110.934 114.554 -0.010 0.000 2.746 91 T HA -0.203 4.150 4.350 0.006 0.000 0.267 91 T C 1.839 176.537 174.700 -0.003 0.000 1.039 91 T CA 0.779 62.875 62.100 -0.007 0.000 1.142 91 T CB -0.248 68.620 68.868 -0.001 0.000 0.866 91 T HN 0.222 nan 8.240 nan 0.000 0.444 92 Q N 1.488 121.290 119.800 0.004 0.000 2.226 92 Q HA 0.070 4.413 4.340 0.006 0.000 0.204 92 Q C 2.411 178.424 176.000 0.022 0.000 0.975 92 Q CA 1.167 56.979 55.803 0.015 0.000 0.866 92 Q CB -0.557 28.194 28.738 0.021 0.000 0.915 92 Q HN 0.911 nan 8.270 nan 0.000 0.440 93 I N -4.246 116.322 120.570 -0.003 0.000 3.793 93 I HA 0.363 4.537 4.170 0.006 0.000 0.315 93 I C 0.805 176.877 176.117 -0.074 0.000 1.275 93 I CA 0.554 61.838 61.300 -0.028 0.000 1.214 93 I CB -0.149 37.782 38.000 -0.115 0.000 1.018 93 I HN 0.120 nan 8.210 nan 0.000 0.439 94 G N 1.565 110.342 108.800 -0.038 0.000 2.160 94 G HA2 -0.302 3.661 3.960 0.006 0.000 0.244 94 G HA3 -0.302 3.661 3.960 0.006 0.000 0.244 94 G C 0.220 175.085 174.900 -0.058 0.000 1.022 94 G CA 0.085 45.164 45.100 -0.035 0.000 0.741 94 G HN 0.593 nan 8.290 nan 0.000 0.508 95 C N 2.084 121.344 119.300 -0.067 0.000 2.585 95 C HA 0.772 5.235 4.460 0.006 0.000 0.406 95 C C 1.197 176.163 174.990 -0.039 0.000 1.312 95 C CA 0.817 59.797 59.018 -0.064 0.000 1.924 95 C CB -0.545 27.155 27.740 -0.066 0.000 2.578 95 C HN 1.086 nan 8.230 nan 0.000 0.580 96 T N 4.605 119.138 114.554 -0.035 0.000 2.901 96 T HA 0.614 4.968 4.350 0.006 0.000 0.293 96 T C -0.865 173.826 174.700 -0.015 0.000 1.084 96 T CA -0.821 61.264 62.100 -0.025 0.000 1.008 96 T CB 1.024 69.873 68.868 -0.031 0.000 1.170 96 T HN 0.594 nan 8.240 nan 0.000 0.509 97 L N 1.888 123.111 121.223 0.001 0.000 2.309 97 L HA 0.596 4.939 4.340 0.006 0.000 0.282 97 L C -0.542 176.342 176.870 0.023 0.000 1.036 97 L CA -0.796 54.068 54.840 0.039 0.000 0.806 97 L CB 1.190 43.302 42.059 0.088 0.000 1.220 97 L HN 0.736 nan 8.230 nan 0.000 0.429 98 N N 3.203 121.933 118.700 0.050 0.000 2.260 98 N HA 0.779 5.522 4.740 0.006 0.000 0.293 98 N C -1.174 174.400 175.510 0.106 0.000 1.058 98 N CA -0.459 52.577 53.050 -0.023 0.000 0.824 98 N CB 2.199 40.663 38.487 -0.038 0.000 1.551 98 N HN 0.426 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 4.531 4.527 0.006 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 99 F CB 0.000 38.969 39.000 -0.052 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574