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 3oi4_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.302 176.300 0.003 0.000 0.893 8 R CA 0.000 56.101 56.100 0.002 0.000 0.921 8 R CB 0.000 30.302 30.300 0.002 0.000 0.687 9 N N 3.679 122.382 118.700 0.005 0.000 2.344 9 N HA 0.104 4.844 4.740 0.000 0.000 0.236 9 N C -0.759 174.755 175.510 0.006 0.000 1.279 9 N CA 0.425 53.479 53.050 0.006 0.000 0.882 9 N CB 1.274 39.767 38.487 0.010 0.000 1.110 9 N HN 0.070 nan 8.380 nan 0.000 0.436 10 L N 1.091 122.319 121.223 0.008 0.000 2.620 10 L HA 0.147 4.487 4.340 0.000 0.000 0.261 10 L C -0.296 176.580 176.870 0.011 0.000 0.978 10 L CA -0.270 54.575 54.840 0.007 0.000 0.897 10 L CB 1.265 43.327 42.059 0.004 0.000 1.207 10 L HN 0.605 nan 8.230 nan 0.000 0.425 11 S N 3.314 119.021 115.700 0.012 0.000 3.137 11 S HA 0.027 4.497 4.470 0.000 0.000 0.231 11 S C 1.208 175.818 174.600 0.017 0.000 0.743 11 S CA 0.879 59.088 58.200 0.015 0.000 1.820 11 S CB -0.453 62.754 63.200 0.012 0.000 1.375 11 S HN 0.699 nan 8.310 nan 0.000 0.612 12 A N 0.638 123.470 122.820 0.020 0.000 2.508 12 A HA 0.353 4.673 4.320 0.000 0.000 0.250 12 A C 1.348 178.957 177.584 0.041 0.000 1.208 12 A CA -0.225 51.826 52.037 0.023 0.000 0.960 12 A CB 0.098 19.106 19.000 0.014 0.000 1.099 12 A HN 0.516 nan 8.150 nan 0.000 0.542 13 L N 0.490 121.742 121.223 0.048 0.000 2.191 13 L HA -0.076 4.264 4.340 0.000 0.000 0.212 13 L C 2.186 179.108 176.870 0.087 0.000 1.103 13 L CA 2.103 56.995 54.840 0.086 0.000 0.769 13 L CB -0.792 41.310 42.059 0.072 0.000 0.908 13 L HN 0.505 nan 8.230 nan 0.000 0.438 14 K N -0.393 120.037 120.400 0.050 0.000 2.211 14 K HA -0.183 4.137 4.320 0.000 0.000 0.204 14 K C 2.324 178.951 176.600 0.045 0.000 1.047 14 K CA 0.973 57.281 56.287 0.035 0.000 0.935 14 K CB 0.006 32.519 32.500 0.022 0.000 0.728 14 K HN 0.031 nan 8.250 nan 0.000 0.452 15 R N 0.046 120.582 120.500 0.060 0.000 2.075 15 R HA -0.094 4.246 4.340 0.000 0.000 0.232 15 R C 2.164 178.529 176.300 0.109 0.000 1.126 15 R CA 1.661 57.800 56.100 0.064 0.000 0.963 15 R CB -0.828 29.501 30.300 0.050 0.000 0.858 15 R HN 0.576 nan 8.270 nan 0.000 0.435 16 H N 0.495 119.566 119.070 0.003 0.000 2.261 16 H HA -0.037 4.519 4.556 0.000 0.000 0.301 16 H C 1.891 177.221 175.328 0.003 0.000 1.067 16 H CA 1.430 57.480 56.048 0.003 0.000 1.297 16 H CB 0.224 29.987 29.762 0.002 0.000 1.377 16 H HN 0.036 nan 8.280 nan 0.000 0.492 17 R N 0.229 120.692 120.500 -0.063 0.000 2.198 17 R HA -0.246 4.094 4.340 0.000 0.000 0.258 17 R C 2.538 178.790 176.300 -0.080 0.000 1.173 17 R CA 2.147 58.172 56.100 -0.126 0.000 0.991 17 R CB -0.237 30.031 30.300 -0.053 0.000 0.879 17 R HN 0.638 nan 8.270 nan 0.000 0.460 18 Q N -0.452 119.334 119.800 -0.023 0.000 2.020 18 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 18 Q C 2.260 178.255 176.000 -0.009 0.000 0.974 18 Q CA 1.463 57.261 55.803 -0.008 0.000 0.829 18 Q CB -0.212 28.534 28.738 0.013 0.000 0.894 18 Q HN 0.217 nan 8.270 nan 0.000 0.433 19 S N 0.869 116.579 115.700 0.018 0.000 2.390 19 S HA -0.245 4.225 4.470 0.000 0.000 0.234 19 S C 1.784 176.375 174.600 -0.015 0.000 1.063 19 S CA 1.301 59.522 58.200 0.035 0.000 1.108 19 S CB -0.493 62.786 63.200 0.132 0.000 0.975 19 S HN 0.353 nan 8.310 nan 0.000 0.442 20 L N 1.089 122.256 121.223 -0.093 0.000 1.929 20 L HA -0.271 4.069 4.340 0.000 0.000 0.229 20 L C 2.585 179.422 176.870 -0.055 0.000 1.086 20 L CA 2.397 57.171 54.840 -0.110 0.000 0.798 20 L CB -0.659 41.295 42.059 -0.176 0.000 0.898 20 L HN 0.395 nan 8.230 nan 0.000 0.436 21 K N -0.570 119.800 120.400 -0.050 0.000 2.030 21 K HA -0.304 4.016 4.320 0.000 0.000 0.222 21 K C 2.031 178.620 176.600 -0.017 0.000 1.056 21 K CA 2.332 58.602 56.287 -0.029 0.000 0.957 21 K CB -0.461 32.024 32.500 -0.024 0.000 0.727 21 K HN 0.362 nan 8.250 nan 0.000 0.452 22 R N 0.513 121.007 120.500 -0.010 0.000 2.080 22 R HA -0.157 4.184 4.340 0.000 0.000 0.236 22 R C 2.585 178.886 176.300 0.001 0.000 1.137 22 R CA 1.721 57.821 56.100 -0.001 0.000 0.943 22 R CB -0.392 29.913 30.300 0.008 0.000 0.846 22 R HN 0.262 nan 8.270 nan 0.000 0.431 23 R N 1.237 121.738 120.500 0.002 0.000 2.097 23 R HA -0.177 4.163 4.340 0.000 0.000 0.236 23 R C 2.312 178.611 176.300 -0.001 0.000 1.135 23 R CA 1.768 57.871 56.100 0.005 0.000 0.934 23 R CB -0.635 29.670 30.300 0.009 0.000 0.846 23 R HN 0.254 nan 8.270 nan 0.000 0.431 24 L N 1.215 122.434 121.223 -0.007 0.000 2.064 24 L HA -0.279 4.061 4.340 0.000 0.000 0.216 24 L C 2.243 179.109 176.870 -0.007 0.000 1.077 24 L CA 2.158 56.992 54.840 -0.009 0.000 0.766 24 L CB -0.797 41.254 42.059 -0.014 0.000 0.890 24 L HN 0.381 nan 8.230 nan 0.000 0.435 25 R N 0.240 120.736 120.500 -0.007 0.000 2.055 25 R HA -0.111 4.229 4.340 0.000 0.000 0.228 25 R C 2.088 178.384 176.300 -0.006 0.000 1.143 25 R CA 1.737 57.833 56.100 -0.007 0.000 0.945 25 R CB -0.188 30.109 30.300 -0.006 0.000 0.841 25 R HN 0.744 nan 8.270 nan 0.000 0.429 26 N N 0.254 118.951 118.700 -0.004 0.000 2.494 26 N HA -0.136 4.604 4.740 0.000 0.000 0.182 26 N C 1.527 177.035 175.510 -0.003 0.000 1.076 26 N CA 0.244 53.291 53.050 -0.005 0.000 0.908 26 N CB 0.031 38.518 38.487 -0.001 0.000 0.967 26 N HN 0.037 nan 8.380 nan 0.000 0.449 27 K N 2.172 122.571 120.400 -0.002 0.000 1.973 27 K HA -0.026 4.294 4.320 0.000 0.000 0.212 27 K C 2.120 178.718 176.600 -0.004 0.000 1.047 27 K CA 1.550 57.836 56.287 -0.001 0.000 0.937 27 K CB -0.588 31.911 32.500 -0.000 0.000 0.721 27 K HN 0.169 nan 8.250 nan 0.000 0.440 28 A N 2.502 125.319 122.820 -0.005 0.000 1.883 28 A HA -0.226 4.094 4.320 0.000 0.000 0.217 28 A C 2.039 179.619 177.584 -0.008 0.000 1.186 28 A CA 2.629 54.662 52.037 -0.006 0.000 0.624 28 A CB -0.587 18.409 19.000 -0.007 0.000 0.822 28 A HN 0.605 nan 8.150 nan 0.000 0.444 29 K N -1.181 119.213 120.400 -0.010 0.000 2.288 29 K HA -0.085 4.235 4.320 0.000 0.000 0.201 29 K C 1.825 178.417 176.600 -0.013 0.000 1.048 29 K CA 1.401 57.681 56.287 -0.013 0.000 0.956 29 K CB -0.076 32.414 32.500 -0.017 0.000 0.746 29 K HN 0.195 nan 8.250 nan 0.000 0.461 30 K N 2.303 122.697 120.400 -0.011 0.000 2.031 30 K HA -0.066 4.254 4.320 0.000 0.000 0.205 30 K C 2.123 178.718 176.600 -0.007 0.000 1.049 30 K CA 2.029 58.311 56.287 -0.009 0.000 0.939 30 K CB -0.557 31.939 32.500 -0.006 0.000 0.717 30 K HN 0.302 nan 8.250 nan 0.000 0.438 31 S N 0.280 115.977 115.700 -0.006 0.000 2.400 31 S HA -0.145 4.325 4.470 0.000 0.000 0.232 31 S C 2.183 176.780 174.600 -0.005 0.000 1.025 31 S CA 1.155 59.353 58.200 -0.004 0.000 0.993 31 S CB -0.723 62.475 63.200 -0.003 0.000 0.808 31 S HN 0.353 nan 8.310 nan 0.000 0.478 32 A N 2.951 125.767 122.820 -0.007 0.000 1.865 32 A HA -0.023 4.297 4.320 0.000 0.000 0.217 32 A C 2.208 179.788 177.584 -0.007 0.000 1.191 32 A CA 1.695 53.728 52.037 -0.007 0.000 0.623 32 A CB -0.871 18.124 19.000 -0.009 0.000 0.826 32 A HN 0.476 nan 8.150 nan 0.000 0.444 33 I N 0.406 120.970 120.570 -0.009 0.000 2.145 33 I HA -0.320 3.850 4.170 0.000 0.000 0.244 33 I C 2.176 178.289 176.117 -0.007 0.000 1.075 33 I CA 2.044 63.339 61.300 -0.009 0.000 1.332 33 I CB -1.624 36.369 38.000 -0.011 0.000 1.033 33 I HN 0.407 nan 8.210 nan 0.000 0.410 34 K N 0.805 121.201 120.400 -0.005 0.000 1.965 34 K HA -0.153 4.167 4.320 0.000 0.000 0.214 34 K C 2.098 178.696 176.600 -0.003 0.000 1.046 34 K CA 2.235 58.520 56.287 -0.004 0.000 0.944 34 K CB -0.919 31.579 32.500 -0.003 0.000 0.726 34 K HN 0.491 nan 8.250 nan 0.000 0.441 35 T N 0.870 115.422 114.554 -0.003 0.000 2.778 35 T HA -0.144 4.206 4.350 0.000 0.000 0.269 35 T C 1.874 176.572 174.700 -0.003 0.000 1.050 35 T CA 0.893 62.991 62.100 -0.003 0.000 1.137 35 T CB -0.189 68.677 68.868 -0.003 0.000 0.860 35 T HN -0.039 nan 8.240 nan 0.000 0.468 36 L N 1.467 122.687 121.223 -0.004 0.000 2.044 36 L HA 0.077 4.417 4.340 0.000 0.000 0.205 36 L C 2.888 179.756 176.870 -0.004 0.000 1.075 36 L CA 1.657 56.494 54.840 -0.004 0.000 0.747 36 L CB -1.531 40.525 42.059 -0.005 0.000 0.903 36 L HN 0.349 nan 8.230 nan 0.000 0.435 37 S N -0.258 115.440 115.700 -0.004 0.000 2.392 37 S HA -0.242 4.228 4.470 0.000 0.000 0.232 37 S C 1.862 176.460 174.600 -0.002 0.000 1.041 37 S CA 1.396 59.594 58.200 -0.003 0.000 1.026 37 S CB -0.119 63.079 63.200 -0.003 0.000 0.845 37 S HN 0.415 nan 8.310 nan 0.000 0.465 38 K N 1.141 121.540 120.400 -0.002 0.000 1.973 38 K HA -0.053 4.267 4.320 0.000 0.000 0.210 38 K C 2.267 178.866 176.600 -0.002 0.000 1.045 38 K CA 1.067 57.353 56.287 -0.002 0.000 0.937 38 K CB -0.274 32.225 32.500 -0.002 0.000 0.721 38 K HN 0.153 nan 8.250 nan 0.000 0.438 39 K N 0.720 121.119 120.400 -0.002 0.000 2.189 39 K HA -0.240 4.080 4.320 0.000 0.000 0.207 39 K C 1.867 178.466 176.600 -0.002 0.000 1.046 39 K CA 1.320 57.606 56.287 -0.002 0.000 0.928 39 K CB -0.080 32.418 32.500 -0.002 0.000 0.720 39 K HN 0.215 nan 8.250 nan 0.000 0.458 40 A N 1.996 124.815 122.820 -0.002 0.000 1.822 40 A HA -0.147 4.173 4.320 0.000 0.000 0.214 40 A C 2.013 179.596 177.584 -0.002 0.000 1.245 40 A CA 1.513 53.548 52.037 -0.002 0.000 0.608 40 A CB -0.931 18.068 19.000 -0.002 0.000 0.896 40 A HN 0.405 nan 8.150 nan 0.000 0.457 41 I N -1.427 119.142 120.570 -0.001 0.000 2.229 41 I HA -0.368 3.802 4.170 0.000 0.000 0.250 41 I C 2.419 178.535 176.117 -0.001 0.000 1.096 41 I CA 2.722 64.022 61.300 -0.001 0.000 1.358 41 I CB -1.374 36.625 38.000 -0.001 0.000 1.047 41 I HN 0.496 nan 8.210 nan 0.000 0.422 42 Q N 2.217 122.016 119.800 -0.001 0.000 1.956 42 Q HA -0.190 4.150 4.340 0.000 0.000 0.208 42 Q C 2.265 178.264 176.000 -0.001 0.000 0.998 42 Q CA 2.207 58.009 55.803 -0.001 0.000 0.855 42 Q CB -0.893 27.844 28.738 -0.001 0.000 0.928 42 Q HN 0.651 nan 8.270 nan 0.000 0.418 43 L N -0.122 121.100 121.223 -0.001 0.000 2.137 43 L HA -0.270 4.070 4.340 0.000 0.000 0.213 43 L C 2.346 179.215 176.870 -0.001 0.000 1.085 43 L CA 1.315 56.155 54.840 -0.001 0.000 0.760 43 L CB -0.786 41.272 42.059 -0.001 0.000 0.893 43 L HN 0.433 nan 8.230 nan 0.000 0.434 44 A N -1.106 121.714 122.820 -0.001 0.000 1.930 44 A HA -0.195 4.125 4.320 0.000 0.000 0.215 44 A C 2.273 179.857 177.584 -0.001 0.000 1.176 44 A CA 1.153 53.190 52.037 -0.001 0.000 0.632 44 A CB -0.377 18.622 19.000 -0.001 0.000 0.819 44 A HN 0.447 nan 8.150 nan 0.000 0.445 45 Q N 0.063 119.862 119.800 -0.001 0.000 2.123 45 Q HA -0.184 4.156 4.340 0.000 0.000 0.199 45 Q C 1.818 177.818 176.000 -0.000 0.000 0.966 45 Q CA 1.694 57.497 55.803 -0.000 0.000 0.845 45 Q CB -0.222 28.516 28.738 -0.000 0.000 0.907 45 Q HN 0.779 nan 8.270 nan 0.000 0.439 46 E N -0.121 120.079 120.200 -0.001 0.000 2.455 46 E HA -0.070 4.280 4.350 0.000 0.000 0.202 46 E C -0.037 176.562 176.600 -0.001 0.000 1.045 46 E CA 0.495 56.894 56.400 -0.001 0.000 0.872 46 E CB -0.423 29.277 29.700 -0.001 0.000 0.792 46 E HN 0.538 nan 8.360 nan 0.000 0.542 47 G N 1.538 110.337 108.800 -0.001 0.000 2.684 47 G HA2 -0.244 3.716 3.960 0.000 0.000 0.229 47 G HA3 -0.244 3.716 3.960 0.000 0.000 0.229 47 G C -0.275 174.625 174.900 -0.001 0.000 0.927 47 G CA 0.589 45.689 45.100 -0.000 0.000 1.147 47 G HN 0.174 nan 8.290 nan 0.000 0.402 48 K N 0.299 120.699 120.400 -0.001 0.000 1.757 48 K HA 0.929 5.249 4.320 0.000 0.000 0.294 48 K C 0.881 177.481 176.600 -0.001 0.000 0.907 48 K CA -0.025 56.262 56.287 -0.001 0.000 0.665 48 K CB 0.907 33.407 32.500 -0.001 0.000 3.156 48 K HN 1.441 nan 8.250 nan 0.000 1.117 49 A N 0.415 123.235 122.820 -0.001 0.000 3.435 49 A HA -0.052 4.268 4.320 0.000 0.000 0.109 49 A C 1.467 179.050 177.584 -0.001 0.000 1.331 49 A CA 0.731 52.768 52.037 -0.001 0.000 1.444 49 A CB -0.751 18.249 19.000 -0.001 0.000 1.232 49 A HN 0.678 nan 8.150 nan 0.000 0.553 50 E N 0.909 121.109 120.200 -0.001 0.000 2.172 50 E HA -0.348 4.002 4.350 0.000 0.000 0.213 50 E C 1.552 178.151 176.600 -0.001 0.000 1.051 50 E CA 2.635 59.034 56.400 -0.001 0.000 0.860 50 E CB -0.234 29.465 29.700 -0.001 0.000 0.755 50 E HN 0.762 nan 8.360 nan 0.000 0.462 51 E N -0.407 119.793 120.200 -0.001 0.000 2.166 51 E HA 0.078 4.428 4.350 0.000 0.000 0.192 51 E C 1.817 178.417 176.600 -0.002 0.000 0.967 51 E CA 0.531 56.930 56.400 -0.001 0.000 0.840 51 E CB -0.055 29.644 29.700 -0.001 0.000 0.795 51 E HN 0.284 nan 8.360 nan 0.000 0.470 52 A N 0.962 123.781 122.820 -0.001 0.000 2.265 52 A HA 0.182 4.502 4.320 0.000 0.000 0.213 52 A C 1.536 179.119 177.584 -0.001 0.000 1.255 52 A CA 0.471 52.508 52.037 -0.001 0.000 0.862 52 A CB -0.445 18.554 19.000 -0.001 0.000 0.852 52 A HN 0.242 nan 8.150 nan 0.000 0.484 53 L N -3.092 118.130 121.223 -0.002 0.000 2.718 53 L HA 0.196 4.536 4.340 0.000 0.000 0.247 53 L C 1.847 178.715 176.870 -0.002 0.000 1.028 53 L CA 0.325 55.164 54.840 -0.002 0.000 1.031 53 L CB -0.242 41.816 42.059 -0.001 0.000 1.910 53 L HN 0.197 nan 8.230 nan 0.000 0.526 54 K N 1.011 121.410 120.400 -0.002 0.000 2.442 54 K HA -0.108 4.212 4.320 0.000 0.000 0.199 54 K C 1.706 178.304 176.600 -0.003 0.000 1.044 54 K CA 1.075 57.361 56.287 -0.002 0.000 0.941 54 K CB 0.265 32.764 32.500 -0.002 0.000 0.759 54 K HN 0.192 nan 8.250 nan 0.000 0.472 55 I N 0.449 121.018 120.570 -0.003 0.000 2.499 55 I HA -0.165 4.005 4.170 0.000 0.000 0.243 55 I C 2.272 178.387 176.117 -0.003 0.000 1.085 55 I CA 0.755 62.053 61.300 -0.003 0.000 1.422 55 I CB -1.084 36.914 38.000 -0.003 0.000 1.165 55 I HN 0.293 nan 8.210 nan 0.000 0.440 56 M N 0.735 120.333 119.600 -0.003 0.000 2.143 56 M HA -0.292 4.188 4.480 0.000 0.000 0.258 56 M C 2.394 178.692 176.300 -0.004 0.000 1.071 56 M CA 1.858 57.156 55.300 -0.003 0.000 1.088 56 M CB -0.332 32.267 32.600 -0.002 0.000 1.360 56 M HN 0.132 nan 8.290 nan 0.000 0.404 57 R N 0.377 120.875 120.500 -0.003 0.000 2.070 57 R HA -0.206 4.133 4.340 0.000 0.000 0.232 57 R C 2.088 178.385 176.300 -0.005 0.000 1.138 57 R CA 2.172 58.270 56.100 -0.004 0.000 0.936 57 R CB -0.328 29.970 30.300 -0.003 0.000 0.839 57 R HN 0.165 nan 8.270 nan 0.000 0.429 58 K N 0.152 120.549 120.400 -0.005 0.000 2.442 58 K HA -0.079 4.241 4.320 0.000 0.000 0.199 58 K C 1.249 177.845 176.600 -0.007 0.000 1.044 58 K CA 1.452 57.736 56.287 -0.006 0.000 0.941 58 K CB -0.072 32.425 32.500 -0.005 0.000 0.759 58 K HN 0.319 nan 8.250 nan 0.000 0.472 59 A N 0.486 123.302 122.820 -0.006 0.000 1.859 59 A HA -0.046 4.274 4.320 0.000 0.000 0.212 59 A C 2.093 179.672 177.584 -0.008 0.000 1.238 59 A CA 1.006 53.039 52.037 -0.007 0.000 0.613 59 A CB -0.768 18.229 19.000 -0.006 0.000 0.904 59 A HN 0.516 nan 8.150 nan 0.000 0.457 60 E N 0.141 120.337 120.200 -0.007 0.000 2.086 60 E HA -0.276 4.074 4.350 0.000 0.000 0.205 60 E C 2.140 178.734 176.600 -0.010 0.000 1.027 60 E CA 1.911 58.307 56.400 -0.007 0.000 0.830 60 E CB -0.282 29.415 29.700 -0.005 0.000 0.751 60 E HN 0.488 nan 8.360 nan 0.000 0.456 61 S N -0.153 115.542 115.700 -0.009 0.000 2.374 61 S HA -0.177 4.293 4.470 0.000 0.000 0.227 61 S C 2.063 176.655 174.600 -0.015 0.000 1.037 61 S CA 1.377 59.571 58.200 -0.011 0.000 1.024 61 S CB -0.326 62.869 63.200 -0.009 0.000 0.861 61 S HN 0.393 nan 8.310 nan 0.000 0.456 62 L N 0.706 121.920 121.223 -0.014 0.000 2.046 62 L HA -0.081 4.259 4.340 0.000 0.000 0.208 62 L C 2.280 179.137 176.870 -0.022 0.000 1.077 62 L CA 1.225 56.055 54.840 -0.017 0.000 0.747 62 L CB -0.448 41.602 42.059 -0.013 0.000 0.896 62 L HN 0.395 nan 8.230 nan 0.000 0.432 63 I N -0.155 120.402 120.570 -0.020 0.000 2.044 63 I HA -0.431 3.739 4.170 0.000 0.000 0.234 63 I C 2.165 178.260 176.117 -0.037 0.000 1.031 63 I CA 1.929 63.214 61.300 -0.025 0.000 1.305 63 I CB -0.650 37.339 38.000 -0.018 0.000 1.026 63 I HN 0.350 nan 8.210 nan 0.000 0.392 64 D N 0.830 121.211 120.400 -0.032 0.000 2.172 64 D HA -0.233 4.407 4.640 0.000 0.000 0.196 64 D C 2.086 178.354 176.300 -0.053 0.000 0.999 64 D CA 1.507 55.483 54.000 -0.040 0.000 0.856 64 D CB -0.260 40.525 40.800 -0.025 0.000 0.934 64 D HN 0.449 nan 8.370 nan 0.000 0.453 65 K N 0.399 120.774 120.400 -0.042 0.000 2.147 65 K HA -0.069 4.251 4.320 0.000 0.000 0.205 65 K C 1.795 178.359 176.600 -0.059 0.000 1.049 65 K CA 1.058 57.320 56.287 -0.042 0.000 0.936 65 K CB 0.063 32.545 32.500 -0.029 0.000 0.722 65 K HN 0.030 nan 8.250 nan 0.000 0.446 66 A N 0.026 122.805 122.820 -0.068 0.000 2.387 66 A HA 0.319 4.639 4.320 0.000 0.000 0.234 66 A C 1.650 179.145 177.584 -0.150 0.000 1.253 66 A CA 0.432 52.418 52.037 -0.085 0.000 0.894 66 A CB 0.147 19.112 19.000 -0.057 0.000 0.963 66 A HN 0.235 nan 8.150 nan 0.000 0.508 67 A N 0.080 122.795 122.820 -0.175 0.000 2.147 67 A HA 0.142 4.462 4.320 0.000 0.000 0.211 67 A C 1.897 179.186 177.584 -0.491 0.000 1.160 67 A CA 0.792 52.648 52.037 -0.301 0.000 0.781 67 A CB -0.083 18.823 19.000 -0.156 0.000 0.842 67 A HN 0.426 nan 8.150 nan 0.000 0.475 68 K N 0.349 120.594 120.400 -0.259 0.000 2.007 68 K HA 0.031 4.351 4.320 0.000 0.000 0.206 68 K C 1.456 177.959 176.600 -0.161 0.000 1.047 68 K CA 0.713 56.907 56.287 -0.155 0.000 0.937 68 K CB -0.477 31.988 32.500 -0.059 0.000 0.718 68 K HN 0.394 nan 8.250 nan 0.000 0.438 69 G N 0.444 109.161 108.800 -0.139 0.000 2.712 69 G HA2 -0.058 3.902 3.960 0.000 0.000 0.258 69 G HA3 -0.058 3.902 3.960 0.000 0.000 0.258 69 G C 0.469 175.334 174.900 -0.057 0.000 1.241 69 G CA -0.405 44.662 45.100 -0.056 0.000 0.923 69 G HN 0.115 nan 8.290 nan 0.000 0.548 70 S N -0.691 115.054 115.700 0.074 0.000 2.603 70 S HA -0.041 4.429 4.470 0.000 0.000 0.229 70 S C 2.308 176.969 174.600 0.102 0.000 0.972 70 S CA 0.973 59.277 58.200 0.173 0.000 0.935 70 S CB -0.218 63.051 63.200 0.115 0.000 0.769 70 S HN 0.649 nan 8.310 nan 0.000 0.536 71 T N 2.944 117.498 114.554 -0.001 0.000 2.443 71 T HA -0.038 4.312 4.350 0.000 0.000 0.248 71 T C 0.966 175.663 174.700 -0.004 0.000 1.247 71 T CA 0.967 63.060 62.100 -0.012 0.000 1.261 71 T CB -0.302 68.540 68.868 -0.043 0.000 0.867 71 T HN 0.221 nan 8.240 nan 0.000 0.394 72 L N -0.695 120.491 121.223 -0.061 0.000 2.440 72 L HA 0.495 4.835 4.340 0.000 0.000 0.262 72 L C 0.630 177.445 176.870 -0.091 0.000 1.072 72 L CA -0.853 53.968 54.840 -0.033 0.000 0.798 72 L CB 0.853 42.889 42.059 -0.038 0.000 1.307 72 L HN 0.472 nan 8.230 nan 0.000 0.475 73 H N -1.321 117.750 119.070 0.002 0.000 3.937 73 H HA 0.181 4.737 4.556 0.000 0.000 0.358 73 H C -0.471 174.858 175.328 0.001 0.000 1.474 73 H CA -0.567 55.482 56.048 0.002 0.000 1.130 73 H CB 0.600 30.363 29.762 0.002 0.000 1.523 73 H HN 0.372 nan 8.280 nan 0.000 0.843 74 K N 0.536 121.064 120.400 0.214 0.000 2.449 74 K HA -0.270 4.050 4.320 0.000 0.000 0.110 74 K C 0.760 177.398 176.600 0.064 0.000 1.308 74 K CA 1.531 57.875 56.287 0.095 0.000 0.716 74 K CB -1.255 31.281 32.500 0.059 0.000 0.474 74 K HN 0.670 nan 8.250 nan 0.000 1.048 75 N N 1.586 120.310 118.700 0.041 0.000 2.571 75 N HA -0.011 4.729 4.740 0.000 0.000 0.189 75 N C 1.632 177.157 175.510 0.025 0.000 1.154 75 N CA 0.747 53.814 53.050 0.027 0.000 0.907 75 N CB -0.109 38.389 38.487 0.019 0.000 0.977 75 N HN 0.526 nan 8.380 nan 0.000 0.449 76 A N 2.071 124.911 122.820 0.034 0.000 1.834 76 A HA -0.084 4.236 4.320 0.000 0.000 0.216 76 A C 2.508 180.100 177.584 0.013 0.000 1.203 76 A CA 1.882 53.934 52.037 0.025 0.000 0.621 76 A CB -1.089 17.932 19.000 0.034 0.000 0.841 76 A HN 0.289 nan 8.150 nan 0.000 0.446 77 A N -0.232 122.593 122.820 0.009 0.000 1.881 77 A HA -0.048 4.272 4.320 0.000 0.000 0.219 77 A C 2.588 180.173 177.584 0.002 0.000 1.215 77 A CA 3.355 55.390 52.037 -0.004 0.000 0.648 77 A CB -1.482 17.510 19.000 -0.013 0.000 0.832 77 A HN 1.447 nan 8.150 nan 0.000 0.455 78 A N -0.497 122.328 122.820 0.009 0.000 1.870 78 A HA -0.328 3.992 4.320 0.000 0.000 0.219 78 A C 2.251 179.839 177.584 0.006 0.000 1.224 78 A CA 2.764 54.807 52.037 0.009 0.000 0.650 78 A CB -0.786 18.222 19.000 0.013 0.000 0.836 78 A HN 0.620 nan 8.150 nan 0.000 0.454 79 R N -0.995 119.510 120.500 0.008 0.000 2.094 79 R HA -0.196 4.144 4.340 0.000 0.000 0.239 79 R C 2.498 178.800 176.300 0.004 0.000 1.137 79 R CA 1.807 57.910 56.100 0.006 0.000 0.943 79 R CB -0.251 30.053 30.300 0.008 0.000 0.850 79 R HN 0.496 nan 8.270 nan 0.000 0.433 80 R N 0.772 121.274 120.500 0.002 0.000 2.113 80 R HA -0.189 4.151 4.340 0.000 0.000 0.244 80 R C 2.197 178.496 176.300 -0.001 0.000 1.142 80 R CA 1.979 58.078 56.100 -0.000 0.000 0.953 80 R CB -0.477 29.821 30.300 -0.004 0.000 0.860 80 R HN 0.301 nan 8.270 nan 0.000 0.438 81 K N 0.660 121.060 120.400 -0.001 0.000 1.973 81 K HA -0.094 4.226 4.320 0.000 0.000 0.210 81 K C 2.217 178.817 176.600 0.000 0.000 1.045 81 K CA 1.778 58.064 56.287 -0.001 0.000 0.937 81 K CB -0.413 32.086 32.500 -0.001 0.000 0.721 81 K HN 0.238 nan 8.250 nan 0.000 0.438 82 S N 1.010 116.711 115.700 0.002 0.000 2.428 82 S HA -0.255 4.215 4.470 0.000 0.000 0.240 82 S C 1.889 176.490 174.600 0.002 0.000 1.036 82 S CA 1.449 59.650 58.200 0.002 0.000 1.009 82 S CB -0.328 62.874 63.200 0.004 0.000 0.803 82 S HN 0.241 nan 8.310 nan 0.000 0.486 83 R N -0.413 120.088 120.500 0.001 0.000 2.146 83 R HA 0.391 4.731 4.340 0.000 0.000 0.206 83 R C 2.308 178.608 176.300 0.000 0.000 1.049 83 R CA 0.402 56.503 56.100 0.001 0.000 1.029 83 R CB -0.339 29.962 30.300 0.001 0.000 0.949 83 R HN 0.346 nan 8.270 nan 0.000 0.471 84 L N 1.713 122.936 121.223 -0.000 0.000 1.899 84 L HA -0.170 4.170 4.340 0.000 0.000 0.220 84 L C 2.461 179.330 176.870 -0.001 0.000 1.091 84 L CA 1.794 56.633 54.840 -0.001 0.000 0.781 84 L CB -0.473 41.584 42.059 -0.002 0.000 0.886 84 L HN 0.199 nan 8.230 nan 0.000 0.430 85 M N -0.796 118.804 119.600 -0.001 0.000 2.327 85 M HA -0.294 4.186 4.480 0.000 0.000 0.258 85 M C 2.149 178.449 176.300 -0.000 0.000 1.079 85 M CA 1.993 57.293 55.300 -0.001 0.000 1.056 85 M CB -0.814 31.785 32.600 -0.001 0.000 1.387 85 M HN 0.286 nan 8.290 nan 0.000 0.423 86 R N 1.342 121.842 120.500 0.000 0.000 2.088 86 R HA -0.189 4.151 4.340 0.000 0.000 0.232 86 R C 2.309 178.609 176.300 0.000 0.000 1.136 86 R CA 2.272 58.372 56.100 0.000 0.000 0.926 86 R CB -0.254 30.046 30.300 0.001 0.000 0.837 86 R HN 0.289 nan 8.270 nan 0.000 0.429 87 K N 0.293 120.694 120.400 0.000 0.000 2.097 87 K HA -0.075 4.245 4.320 0.000 0.000 0.206 87 K C 1.876 178.476 176.600 -0.000 0.000 1.049 87 K CA 1.567 57.854 56.287 0.000 0.000 0.933 87 K CB -0.480 32.020 32.500 0.000 0.000 0.717 87 K HN 0.159 nan 8.250 nan 0.000 0.442 88 V N 0.984 120.898 119.914 -0.000 0.000 2.231 88 V HA -0.330 3.790 4.120 0.000 0.000 0.250 88 V C 2.574 178.668 176.094 -0.000 0.000 1.058 88 V CA 2.465 64.764 62.300 -0.001 0.000 1.022 88 V CB -0.578 31.244 31.823 -0.001 0.000 0.640 88 V HN 0.441 nan 8.190 nan 0.000 0.445 89 R N -0.030 120.470 120.500 -0.000 0.000 2.103 89 R HA -0.199 4.141 4.340 0.000 0.000 0.242 89 R C 1.821 178.121 176.300 0.000 0.000 1.142 89 R CA 1.645 57.745 56.100 -0.000 0.000 0.960 89 R CB -0.193 30.108 30.300 0.000 0.000 0.858 89 R HN 0.605 nan 8.270 nan 0.000 0.439 90 Q N -0.015 119.785 119.800 0.000 0.000 2.404 90 Q HA 0.098 4.438 4.340 0.000 0.000 0.272 90 Q C 0.544 176.544 176.000 0.000 0.000 0.939 90 Q CA 0.027 55.830 55.803 0.000 0.000 0.945 90 Q CB 0.458 29.196 28.738 0.000 0.000 1.195 90 Q HN 0.417 nan 8.270 nan 0.000 0.415 91 L N -2.155 119.068 121.223 -0.000 0.000 2.406 91 L HA 0.061 4.401 4.340 0.000 0.000 0.228 91 L C 1.259 178.129 176.870 -0.000 0.000 1.081 91 L CA 0.060 54.900 54.840 -0.000 0.000 1.089 91 L CB 0.184 42.242 42.059 -0.000 0.000 2.191 91 L HN 0.243 nan 8.230 nan 0.000 0.520 92 L N 1.558 122.781 121.223 -0.000 0.000 2.456 92 L HA -0.094 4.246 4.340 0.000 0.000 0.224 92 L C 1.969 178.839 176.870 -0.000 0.000 1.148 92 L CA 0.734 55.574 54.840 -0.000 0.000 0.825 92 L CB -0.386 41.673 42.059 -0.000 0.000 0.937 92 L HN 0.402 nan 8.230 nan 0.000 0.450 93 E N 1.504 121.704 120.200 -0.000 0.000 2.438 93 E HA -0.072 4.278 4.350 0.000 0.000 0.192 93 E C 0.702 177.302 176.600 -0.000 0.000 1.110 93 E CA 0.319 56.719 56.400 -0.000 0.000 0.893 93 E CB 0.062 29.762 29.700 0.000 0.000 0.990 93 E HN 0.273 nan 8.360 nan 0.000 0.490 94 A N 0.386 123.206 122.820 -0.000 0.000 3.181 94 A HA 0.683 5.003 4.320 0.000 0.000 0.293 94 A C 1.171 178.755 177.584 -0.000 0.000 1.346 94 A CA 0.394 52.431 52.037 -0.000 0.000 1.018 94 A CB -0.478 18.522 19.000 -0.000 0.000 1.093 94 A HN 0.626 nan 8.150 nan 0.000 0.629 95 A N -1.137 121.683 122.820 -0.000 0.000 1.805 95 A HA -0.183 4.137 4.320 0.000 0.000 0.216 95 A C 2.551 180.135 177.584 -0.000 0.000 0.600 95 A CA 1.508 53.544 52.037 -0.000 0.000 1.202 95 A CB -2.160 16.840 19.000 -0.000 0.000 1.414 95 A HN 2.070 nan 8.150 nan 0.000 0.709 96 G N 0.430 109.230 108.800 -0.000 0.000 2.863 96 G HA2 0.204 4.164 3.960 0.000 0.000 0.248 96 G HA3 0.204 4.164 3.960 0.000 0.000 0.248 96 G C 1.558 176.457 174.900 -0.000 0.000 1.155 96 G CA 3.208 48.308 45.100 -0.000 0.000 0.752 96 G HN 2.919 nan 8.290 nan 0.000 0.666 97 A N -1.262 121.558 122.820 -0.000 0.000 2.399 97 A HA 0.107 4.427 4.320 0.000 0.000 0.673 97 A C -1.349 176.235 177.584 -0.000 0.000 0.159 97 A CA 0.609 52.646 52.037 -0.000 0.000 0.103 97 A CB -1.094 17.906 19.000 -0.000 0.000 3.899 97 A HN 0.484 nan 8.150 nan 0.000 0.537 98 P HA 0.054 nan 4.420 nan 0.000 0.234 98 P C 1.291 178.591 177.300 -0.000 0.000 1.457 98 P CA 0.156 63.256 63.100 -0.000 0.000 0.891 98 P CB -0.145 31.555 31.700 -0.000 0.000 1.734 99 L N -0.997 120.226 121.223 -0.000 0.000 2.151 99 L HA -0.199 4.141 4.340 0.000 0.000 0.215 99 L C 0.821 177.691 176.870 -0.001 0.000 1.084 99 L CA 1.371 56.210 54.840 -0.000 0.000 0.764 99 L CB -0.189 41.870 42.059 -0.000 0.000 0.891 99 L HN 0.145 nan 8.230 nan 0.000 0.435 100 I N -0.802 119.767 120.570 -0.001 0.000 2.354 100 I HA 0.202 4.372 4.170 0.000 0.000 0.292 100 I C 1.004 177.120 176.117 -0.001 0.000 0.989 100 I CA -0.285 61.014 61.300 -0.001 0.000 1.188 100 I CB 1.192 39.191 38.000 -0.001 0.000 1.342 100 I HN -0.157 nan 8.210 nan 0.000 0.457 101 G N 5.391 114.190 108.800 -0.001 0.000 2.452 101 G HA2 0.229 4.189 3.960 0.000 0.000 0.290 101 G HA3 0.229 4.189 3.960 0.000 0.000 0.290 101 G C 0.592 175.491 174.900 -0.001 0.000 0.717 101 G CA 0.070 45.169 45.100 -0.001 0.000 1.967 101 G HN 0.888 nan 8.290 nan 0.000 0.471 102 G N 0.768 109.567 108.800 -0.001 0.000 2.537 102 G HA2 0.465 4.425 3.960 0.000 0.000 0.273 102 G HA3 0.465 4.425 3.960 0.000 0.000 0.273 102 G C 1.291 176.191 174.900 -0.001 0.000 1.189 102 G CA 0.095 45.194 45.100 -0.001 0.000 0.881 102 G HN 0.638 nan 8.290 nan 0.000 0.535 103 G N 0.296 109.096 108.800 -0.001 0.000 2.556 103 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 103 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 103 G C 1.095 175.995 174.900 -0.001 0.000 1.156 103 G CA 1.042 46.142 45.100 -0.001 0.000 0.766 103 G HN 0.895 nan 8.290 nan 0.000 0.583 104 L N 1.511 122.734 121.223 -0.001 0.000 2.483 104 L HA 0.422 4.762 4.340 0.000 0.000 0.276 104 L C 0.360 177.230 176.870 -0.000 0.000 1.213 104 L CA -0.306 54.534 54.840 -0.000 0.000 0.843 104 L CB 0.746 42.805 42.059 -0.000 0.000 1.107 104 L HN 0.153 nan 8.230 nan 0.000 0.487 105 S N 3.831 119.531 115.700 -0.000 0.000 2.439 105 S HA 0.657 5.127 4.470 0.000 0.000 0.282 105 S C 0.346 174.946 174.600 0.000 0.000 1.170 105 S CA -0.515 57.685 58.200 0.000 0.000 1.054 105 S CB 1.035 64.236 63.200 0.000 0.000 0.956 105 S HN 1.035 nan 8.310 nan 0.000 0.490 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486