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 2b9m_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG 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 0.000 176.296 176.300 -0.007 0.000 0.893 8 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 9 N N 2.105 120.801 118.700 -0.006 0.000 3.063 9 N HA 0.197 4.937 4.740 0.000 0.000 0.242 9 N C -2.093 173.414 175.510 -0.005 0.000 1.146 9 N CA -0.451 52.595 53.050 -0.007 0.000 0.974 9 N CB 1.891 40.375 38.487 -0.006 0.000 1.584 9 N HN 0.258 nan 8.380 nan 0.000 0.636 10 L N 1.782 123.002 121.223 -0.005 0.000 2.388 10 L HA 0.565 4.905 4.340 0.000 0.000 0.264 10 L C 0.488 177.357 176.870 -0.001 0.000 0.998 10 L CA -0.199 54.640 54.840 -0.002 0.000 0.817 10 L CB 2.026 44.085 42.059 0.000 0.000 1.338 10 L HN 0.453 nan 8.230 nan 0.000 0.414 11 S N 2.917 118.619 115.700 0.002 0.000 2.768 11 S HA 0.280 4.750 4.470 0.000 0.000 0.246 11 S C 0.784 175.390 174.600 0.009 0.000 1.006 11 S CA 0.343 58.545 58.200 0.004 0.000 1.075 11 S CB -0.115 63.087 63.200 0.004 0.000 0.786 11 S HN 0.644 nan 8.310 nan 0.000 0.468 12 A N 0.625 123.452 122.820 0.012 0.000 2.708 12 A HA 0.478 4.798 4.320 0.000 0.000 0.293 12 A C 0.780 178.385 177.584 0.035 0.000 1.303 12 A CA -0.132 51.918 52.037 0.021 0.000 0.949 12 A CB -0.198 18.814 19.000 0.019 0.000 1.121 12 A HN 0.407 nan 8.150 nan 0.000 0.542 13 L N -1.152 120.089 121.223 0.030 0.000 2.693 13 L HA 0.261 4.601 4.340 0.000 0.000 0.235 13 L C 1.933 178.842 176.870 0.064 0.000 1.127 13 L CA 0.695 55.561 54.840 0.044 0.000 0.914 13 L CB 0.046 42.103 42.059 -0.004 0.000 1.193 13 L HN 0.346 nan 8.230 nan 0.000 0.502 14 K N -0.012 120.414 120.400 0.044 0.000 2.365 14 K HA -0.004 4.316 4.320 0.000 0.000 0.199 14 K C 1.300 177.925 176.600 0.042 0.000 1.045 14 K CA 0.507 56.816 56.287 0.037 0.000 0.962 14 K CB 0.298 32.810 32.500 0.021 0.000 0.759 14 K HN 0.145 nan 8.250 nan 0.000 0.469 15 R N -0.685 119.846 120.500 0.051 0.000 2.310 15 R HA 0.007 4.347 4.340 0.000 0.000 0.202 15 R C 1.478 177.801 176.300 0.038 0.000 0.933 15 R CA 0.391 56.511 56.100 0.033 0.000 1.054 15 R CB -0.071 30.243 30.300 0.024 0.000 0.985 15 R HN 0.322 nan 8.270 nan 0.000 0.489 16 H N 0.634 119.701 119.070 -0.005 0.000 2.422 16 H HA 0.196 4.752 4.556 0.000 0.000 0.303 16 H C 1.452 176.777 175.328 -0.005 0.000 1.033 16 H CA 0.596 56.641 56.048 -0.005 0.000 1.335 16 H CB 0.718 30.477 29.762 -0.004 0.000 1.458 16 H HN 0.006 nan 8.280 nan 0.000 0.556 17 R N 0.570 121.165 120.500 0.158 0.000 2.096 17 R HA -0.108 4.232 4.340 0.000 0.000 0.235 17 R C 2.473 178.797 176.300 0.040 0.000 1.127 17 R CA 1.559 57.714 56.100 0.091 0.000 0.968 17 R CB -0.083 30.253 30.300 0.059 0.000 0.861 17 R HN 0.426 nan 8.270 nan 0.000 0.440 18 Q N -0.157 119.655 119.800 0.021 0.000 2.083 18 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 18 Q C 2.270 178.255 176.000 -0.025 0.000 0.969 18 Q CA 1.496 57.297 55.803 -0.002 0.000 0.838 18 Q CB -0.073 28.662 28.738 -0.005 0.000 0.900 18 Q HN 0.250 nan 8.270 nan 0.000 0.436 19 S N 0.599 116.267 115.700 -0.053 0.000 2.374 19 S HA -0.177 4.293 4.470 0.000 0.000 0.227 19 S C 1.887 176.437 174.600 -0.084 0.000 1.037 19 S CA 1.104 59.246 58.200 -0.097 0.000 1.024 19 S CB -0.206 62.878 63.200 -0.193 0.000 0.861 19 S HN 0.270 nan 8.310 nan 0.000 0.456 20 L N 0.963 122.148 121.223 -0.063 0.000 1.988 20 L HA -0.066 4.274 4.340 0.000 0.000 0.207 20 L C 2.786 179.646 176.870 -0.017 0.000 1.071 20 L CA 1.594 56.418 54.840 -0.028 0.000 0.744 20 L CB -0.562 41.507 42.059 0.016 0.000 0.893 20 L HN 0.212 nan 8.230 nan 0.000 0.433 21 K N -0.059 120.336 120.400 -0.008 0.000 2.089 21 K HA -0.218 4.102 4.320 0.000 0.000 0.210 21 K C 2.309 178.901 176.600 -0.014 0.000 1.048 21 K CA 1.590 57.873 56.287 -0.007 0.000 0.926 21 K CB -0.202 32.297 32.500 -0.002 0.000 0.714 21 K HN 0.301 nan 8.250 nan 0.000 0.448 22 R N 0.172 120.659 120.500 -0.023 0.000 2.075 22 R HA -0.015 4.325 4.340 0.000 0.000 0.226 22 R C 2.462 178.745 176.300 -0.029 0.000 1.114 22 R CA 0.504 56.587 56.100 -0.027 0.000 0.972 22 R CB -0.216 30.063 30.300 -0.035 0.000 0.869 22 R HN 0.125 nan 8.270 nan 0.000 0.437 23 R N 1.228 121.708 120.500 -0.034 0.000 2.096 23 R HA -0.158 4.182 4.340 0.000 0.000 0.240 23 R C 1.944 178.232 176.300 -0.021 0.000 1.139 23 R CA 1.459 57.540 56.100 -0.032 0.000 0.952 23 R CB -0.432 29.845 30.300 -0.038 0.000 0.854 23 R HN 0.165 nan 8.270 nan 0.000 0.436 24 L N 0.671 121.884 121.223 -0.016 0.000 2.261 24 L HA -0.144 4.196 4.340 0.000 0.000 0.216 24 L C 2.398 179.262 176.870 -0.010 0.000 1.114 24 L CA 1.617 56.451 54.840 -0.010 0.000 0.777 24 L CB -0.782 41.274 42.059 -0.006 0.000 0.910 24 L HN 0.293 nan 8.230 nan 0.000 0.440 25 R N -0.600 119.893 120.500 -0.013 0.000 2.221 25 R HA 0.041 4.381 4.340 0.000 0.000 0.195 25 R C 1.939 178.231 176.300 -0.013 0.000 0.956 25 R CA 0.489 56.583 56.100 -0.011 0.000 1.064 25 R CB 0.291 30.584 30.300 -0.012 0.000 1.049 25 R HN 0.546 nan 8.270 nan 0.000 0.534 26 N N 0.233 118.922 118.700 -0.018 0.000 2.333 26 N HA -0.151 4.589 4.740 0.000 0.000 0.178 26 N C 1.518 177.020 175.510 -0.014 0.000 1.018 26 N CA 0.465 53.504 53.050 -0.018 0.000 0.882 26 N CB -0.048 38.422 38.487 -0.028 0.000 0.984 26 N HN 0.003 nan 8.380 nan 0.000 0.434 27 K N 1.773 122.165 120.400 -0.013 0.000 2.228 27 K HA 0.091 4.411 4.320 0.000 0.000 0.202 27 K C 1.883 178.479 176.600 -0.006 0.000 1.051 27 K CA 0.844 57.126 56.287 -0.010 0.000 0.960 27 K CB -0.082 32.411 32.500 -0.011 0.000 0.743 27 K HN 0.163 nan 8.250 nan 0.000 0.458 28 A N 1.549 124.365 122.820 -0.006 0.000 1.930 28 A HA -0.079 4.241 4.320 0.000 0.000 0.217 28 A C 1.932 179.514 177.584 -0.003 0.000 1.175 28 A CA 1.239 53.273 52.037 -0.004 0.000 0.627 28 A CB -0.132 18.866 19.000 -0.004 0.000 0.815 28 A HN 0.282 nan 8.150 nan 0.000 0.443 29 K N -0.868 119.530 120.400 -0.003 0.000 2.323 29 K HA 0.063 4.383 4.320 0.000 0.000 0.197 29 K C 1.934 178.534 176.600 0.000 0.000 1.043 29 K CA 0.435 56.722 56.287 -0.001 0.000 0.997 29 K CB 0.071 32.570 32.500 -0.001 0.000 0.807 29 K HN 0.348 nan 8.250 nan 0.000 0.497 30 K N 1.372 121.771 120.400 -0.001 0.000 2.148 30 K HA -0.104 4.216 4.320 0.000 0.000 0.204 30 K C 2.087 178.688 176.600 0.001 0.000 1.050 30 K CA 1.580 57.867 56.287 0.001 0.000 0.942 30 K CB 0.132 32.632 32.500 -0.001 0.000 0.724 30 K HN 0.104 nan 8.250 nan 0.000 0.446 31 S N 0.297 115.997 115.700 -0.000 0.000 2.371 31 S HA -0.051 4.419 4.470 0.000 0.000 0.224 31 S C 2.247 176.847 174.600 0.001 0.000 1.029 31 S CA 0.828 59.028 58.200 0.000 0.000 0.978 31 S CB -0.280 62.920 63.200 -0.001 0.000 0.833 31 S HN 0.322 nan 8.310 nan 0.000 0.466 32 A N 1.822 124.643 122.820 0.001 0.000 1.972 32 A HA 0.075 4.395 4.320 0.000 0.000 0.219 32 A C 2.151 179.736 177.584 0.002 0.000 1.169 32 A CA 1.323 53.361 52.037 0.001 0.000 0.635 32 A CB -0.872 18.129 19.000 0.001 0.000 0.810 32 A HN 0.580 nan 8.150 nan 0.000 0.446 33 I N -0.639 119.933 120.570 0.003 0.000 2.099 33 I HA -0.301 3.869 4.170 0.000 0.000 0.239 33 I C 2.480 178.599 176.117 0.003 0.000 1.066 33 I CA 1.913 63.215 61.300 0.004 0.000 1.324 33 I CB -0.253 37.750 38.000 0.005 0.000 1.037 33 I HN 0.227 nan 8.210 nan 0.000 0.401 34 K N 0.049 120.450 120.400 0.003 0.000 2.147 34 K HA -0.138 4.182 4.320 0.000 0.000 0.205 34 K C 2.024 178.625 176.600 0.002 0.000 1.049 34 K CA 1.825 58.113 56.287 0.002 0.000 0.936 34 K CB -0.300 32.202 32.500 0.002 0.000 0.722 34 K HN 0.331 nan 8.250 nan 0.000 0.446 35 T N 1.353 115.908 114.554 0.002 0.000 2.708 35 T HA -0.076 4.274 4.350 0.000 0.000 0.266 35 T C 1.626 176.327 174.700 0.001 0.000 1.037 35 T CA 1.054 63.155 62.100 0.001 0.000 1.146 35 T CB -0.099 68.770 68.868 0.001 0.000 0.865 35 T HN 0.118 nan 8.240 nan 0.000 0.435 36 L N 1.527 122.751 121.223 0.002 0.000 2.492 36 L HA 0.048 4.388 4.340 0.000 0.000 0.223 36 L C 2.802 179.673 176.870 0.002 0.000 1.132 36 L CA 0.726 55.567 54.840 0.002 0.000 0.850 36 L CB -0.596 41.464 42.059 0.002 0.000 0.966 36 L HN 0.377 nan 8.230 nan 0.000 0.454 37 S N 0.009 115.710 115.700 0.002 0.000 2.362 37 S HA -0.133 4.337 4.470 0.000 0.000 0.221 37 S C 1.935 176.536 174.600 0.002 0.000 1.032 37 S CA 0.498 58.699 58.200 0.002 0.000 0.973 37 S CB -0.104 63.097 63.200 0.002 0.000 0.849 37 S HN 0.314 nan 8.310 nan 0.000 0.465 38 K N 1.382 121.783 120.400 0.001 0.000 2.057 38 K HA -0.053 4.267 4.320 0.000 0.000 0.207 38 K C 2.410 179.011 176.600 0.001 0.000 1.049 38 K CA 1.428 57.716 56.287 0.001 0.000 0.931 38 K CB -0.217 32.284 32.500 0.001 0.000 0.714 38 K HN 0.404 nan 8.250 nan 0.000 0.440 39 K N 0.760 121.161 120.400 0.001 0.000 2.097 39 K HA -0.122 4.198 4.320 0.000 0.000 0.206 39 K C 2.062 178.662 176.600 0.001 0.000 1.049 39 K CA 1.289 57.576 56.287 0.001 0.000 0.933 39 K CB -0.047 32.454 32.500 0.001 0.000 0.717 39 K HN 0.142 nan 8.250 nan 0.000 0.442 40 A N 0.408 123.229 122.820 0.001 0.000 1.970 40 A HA -0.032 4.288 4.320 0.000 0.000 0.216 40 A C 2.033 179.618 177.584 0.001 0.000 1.170 40 A CA 0.918 52.956 52.037 0.001 0.000 0.645 40 A CB -0.168 18.833 19.000 0.001 0.000 0.816 40 A HN 0.161 nan 8.150 nan 0.000 0.447 41 V N -0.122 119.793 119.914 0.001 0.000 2.970 41 V HA -0.143 3.977 4.120 0.000 0.000 0.260 41 V C 2.523 178.617 176.094 0.001 0.000 1.100 41 V CA 1.560 63.861 62.300 0.001 0.000 1.122 41 V CB -0.334 31.490 31.823 0.001 0.000 0.721 41 V HN 0.512 nan 8.190 nan 0.000 0.483 42 Q N -0.473 119.327 119.800 0.001 0.000 2.134 42 Q HA 0.122 4.462 4.340 0.000 0.000 0.195 42 Q C 2.216 178.217 176.000 0.001 0.000 0.958 42 Q CA 1.126 56.929 55.803 0.001 0.000 0.840 42 Q CB -0.016 28.723 28.738 0.001 0.000 0.918 42 Q HN 0.501 nan 8.270 nan 0.000 0.467 43 L N 0.185 121.408 121.223 0.001 0.000 2.217 43 L HA -0.069 4.271 4.340 0.000 0.000 0.211 43 L C 2.212 179.082 176.870 0.000 0.000 1.107 43 L CA 0.899 55.739 54.840 0.000 0.000 0.783 43 L CB -0.385 41.674 42.059 0.001 0.000 0.919 43 L HN 0.089 nan 8.230 nan 0.000 0.442 44 A N -1.175 121.645 122.820 0.000 0.000 1.975 44 A HA -0.145 4.175 4.320 0.000 0.000 0.215 44 A C 2.245 179.829 177.584 0.000 0.000 1.170 44 A CA 0.663 52.700 52.037 0.000 0.000 0.656 44 A CB -0.237 18.763 19.000 0.000 0.000 0.821 44 A HN 0.273 nan 8.150 nan 0.000 0.449 45 Q N 0.294 120.094 119.800 0.000 0.000 2.084 45 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 45 Q C 1.753 177.753 176.000 0.000 0.000 0.978 45 Q CA 1.969 57.772 55.803 0.000 0.000 0.844 45 Q CB -0.214 28.524 28.738 0.000 0.000 0.898 45 Q HN 0.817 nan 8.270 nan 0.000 0.426 46 E N -1.368 118.833 120.200 0.000 0.000 2.106 46 E HA -0.066 4.284 4.350 0.000 0.000 0.192 46 E C 0.724 177.324 176.600 0.000 0.000 0.984 46 E CA 0.737 57.137 56.400 0.000 0.000 0.806 46 E CB 0.089 29.789 29.700 0.000 0.000 0.750 46 E HN 0.530 nan 8.360 nan 0.000 0.458 47 G N 1.195 109.995 108.800 0.000 0.000 2.189 47 G HA2 -0.157 3.803 3.960 0.000 0.000 0.113 47 G HA3 -0.157 3.803 3.960 0.000 0.000 0.113 47 G C -0.519 174.381 174.900 0.000 0.000 1.038 47 G CA -0.565 44.535 45.100 0.000 0.000 0.704 47 G HN -0.025 nan 8.290 nan 0.000 0.490 48 K N 1.121 121.521 120.400 0.000 0.000 2.296 48 K HA 0.731 5.051 4.320 0.000 0.000 0.257 48 K C 1.410 178.010 176.600 0.000 0.000 1.088 48 K CA 0.383 56.670 56.287 0.000 0.000 0.980 48 K CB 1.049 33.549 32.500 0.000 0.000 1.430 48 K HN 0.357 nan 8.250 nan 0.000 0.441 49 A N 2.333 125.153 122.820 0.000 0.000 1.828 49 A HA -0.220 4.100 4.320 0.000 0.000 0.215 49 A C 2.069 179.653 177.584 0.000 0.000 1.203 49 A CA 1.637 53.674 52.037 0.000 0.000 0.614 49 A CB -0.499 18.501 19.000 0.000 0.000 0.844 49 A HN 0.814 nan 8.150 nan 0.000 0.445 50 E N 0.182 120.382 120.200 0.000 0.000 2.086 50 E HA -0.312 4.038 4.350 0.000 0.000 0.205 50 E C 1.991 178.591 176.600 0.000 0.000 1.027 50 E CA 2.086 58.486 56.400 0.000 0.000 0.830 50 E CB -0.227 29.473 29.700 0.000 0.000 0.751 50 E HN 0.839 nan 8.360 nan 0.000 0.456 51 E N -0.525 119.676 120.200 0.000 0.000 2.170 51 E HA -0.030 4.320 4.350 0.000 0.000 0.191 51 E C 1.938 178.538 176.600 0.000 0.000 0.981 51 E CA 0.720 57.120 56.400 0.000 0.000 0.830 51 E CB -0.047 29.653 29.700 0.000 0.000 0.775 51 E HN 0.286 nan 8.360 nan 0.000 0.470 52 A N 1.382 124.203 122.820 0.000 0.000 2.119 52 A HA 0.108 4.428 4.320 0.000 0.000 0.216 52 A C 2.114 179.698 177.584 0.001 0.000 1.152 52 A CA 0.294 52.332 52.037 0.001 0.000 0.708 52 A CB -0.367 18.633 19.000 0.000 0.000 0.805 52 A HN 0.186 nan 8.150 nan 0.000 0.460 53 L N -1.244 119.979 121.223 0.000 0.000 2.446 53 L HA 0.038 4.378 4.340 0.000 0.000 0.219 53 L C 2.152 179.022 176.870 0.001 0.000 1.116 53 L CA 0.608 55.448 54.840 0.000 0.000 0.844 53 L CB -0.089 41.971 42.059 0.000 0.000 0.970 53 L HN 0.259 nan 8.230 nan 0.000 0.457 54 K N 0.178 120.578 120.400 0.001 0.000 2.305 54 K HA 0.065 4.385 4.320 0.000 0.000 0.199 54 K C 1.849 178.450 176.600 0.001 0.000 1.047 54 K CA 0.840 57.128 56.287 0.001 0.000 0.976 54 K CB 0.215 32.716 32.500 0.001 0.000 0.765 54 K HN 0.307 nan 8.250 nan 0.000 0.474 55 I N 0.196 120.767 120.570 0.001 0.000 2.703 55 I HA -0.135 4.035 4.170 0.000 0.000 0.259 55 I C 2.298 178.415 176.117 0.001 0.000 1.151 55 I CA 0.359 61.660 61.300 0.001 0.000 1.470 55 I CB -0.123 37.878 38.000 0.001 0.000 1.112 55 I HN 0.072 nan 8.210 nan 0.000 0.437 56 M N 0.955 120.555 119.600 0.001 0.000 2.082 56 M HA -0.239 4.241 4.480 0.000 0.000 0.258 56 M C 2.540 178.841 176.300 0.001 0.000 1.069 56 M CA 2.096 57.397 55.300 0.001 0.000 1.102 56 M CB -0.752 31.849 32.600 0.001 0.000 1.336 56 M HN 0.214 nan 8.290 nan 0.000 0.404 57 R N -0.148 120.353 120.500 0.001 0.000 2.073 57 R HA -0.128 4.212 4.340 0.000 0.000 0.234 57 R C 2.065 178.366 176.300 0.002 0.000 1.134 57 R CA 1.313 57.414 56.100 0.001 0.000 0.952 57 R CB -0.251 30.050 30.300 0.001 0.000 0.850 57 R HN 0.388 nan 8.270 nan 0.000 0.433 58 K N 0.025 120.426 120.400 0.002 0.000 2.366 58 K HA 0.074 4.394 4.320 0.000 0.000 0.198 58 K C 1.873 178.475 176.600 0.002 0.000 1.044 58 K CA 0.793 57.081 56.287 0.002 0.000 0.973 58 K CB 0.234 32.735 32.500 0.002 0.000 0.767 58 K HN 0.155 nan 8.250 nan 0.000 0.475 59 A N 1.455 124.277 122.820 0.002 0.000 1.878 59 A HA -0.133 4.187 4.320 0.000 0.000 0.213 59 A C 2.042 179.628 177.584 0.003 0.000 1.192 59 A CA 0.966 53.005 52.037 0.003 0.000 0.619 59 A CB -0.283 18.718 19.000 0.002 0.000 0.837 59 A HN 0.292 nan 8.150 nan 0.000 0.446 60 E N 0.174 120.376 120.200 0.003 0.000 2.130 60 E HA -0.180 4.170 4.350 0.000 0.000 0.196 60 E C 2.112 178.714 176.600 0.004 0.000 0.998 60 E CA 1.410 57.812 56.400 0.003 0.000 0.806 60 E CB -0.090 29.611 29.700 0.002 0.000 0.738 60 E HN 0.535 nan 8.360 nan 0.000 0.459 61 S N 0.561 116.264 115.700 0.004 0.000 2.351 61 S HA -0.171 4.299 4.470 0.000 0.000 0.220 61 S C 1.940 176.544 174.600 0.006 0.000 1.035 61 S CA 1.227 59.429 58.200 0.004 0.000 1.031 61 S CB -0.309 62.893 63.200 0.004 0.000 0.928 61 S HN 0.296 nan 8.310 nan 0.000 0.433 62 L N 0.800 122.026 121.223 0.006 0.000 2.131 62 L HA -0.123 4.217 4.340 0.000 0.000 0.210 62 L C 2.113 178.988 176.870 0.009 0.000 1.092 62 L CA 0.898 55.742 54.840 0.007 0.000 0.759 62 L CB -0.580 41.482 42.059 0.005 0.000 0.903 62 L HN 0.326 nan 8.230 nan 0.000 0.435 63 I N -0.174 120.401 120.570 0.009 0.000 2.179 63 I HA -0.288 3.882 4.170 0.000 0.000 0.242 63 I C 1.563 177.690 176.117 0.015 0.000 1.088 63 I CA 1.366 62.673 61.300 0.012 0.000 1.357 63 I CB -0.266 37.739 38.000 0.008 0.000 1.051 63 I HN 0.178 nan 8.210 nan 0.000 0.409 64 D N 0.250 120.657 120.400 0.012 0.000 2.349 64 D HA -0.052 4.588 4.640 0.000 0.000 0.224 64 D C 1.834 178.144 176.300 0.016 0.000 1.029 64 D CA 0.482 54.489 54.000 0.013 0.000 0.879 64 D CB 0.105 40.910 40.800 0.007 0.000 0.906 64 D HN 0.146 nan 8.370 nan 0.000 0.528 65 K N -0.191 120.218 120.400 0.016 0.000 2.308 65 K HA 0.254 4.574 4.320 0.000 0.000 0.197 65 K C 1.710 178.322 176.600 0.021 0.000 1.049 65 K CA 0.320 56.617 56.287 0.016 0.000 0.991 65 K CB 0.073 32.579 32.500 0.010 0.000 0.836 65 K HN 0.042 nan 8.250 nan 0.000 0.500 66 A N 1.339 124.174 122.820 0.024 0.000 1.903 66 A HA 0.147 4.467 4.320 0.000 0.000 0.213 66 A C 2.277 179.895 177.584 0.058 0.000 1.185 66 A CA 1.283 53.337 52.037 0.028 0.000 0.628 66 A CB -0.476 18.538 19.000 0.022 0.000 0.830 66 A HN 0.189 nan 8.150 nan 0.000 0.446 67 A N 0.008 122.869 122.820 0.068 0.000 2.139 67 A HA -0.155 4.165 4.320 0.000 0.000 0.221 67 A C 1.973 179.658 177.584 0.168 0.000 1.159 67 A CA 1.688 53.793 52.037 0.114 0.000 0.662 67 A CB -0.322 18.707 19.000 0.050 0.000 0.796 67 A HN 0.395 nan 8.150 nan 0.000 0.463 68 K N -0.520 119.941 120.400 0.103 0.000 1.993 68 K HA -0.024 4.296 4.320 0.000 0.000 0.220 68 K C 2.173 178.838 176.600 0.108 0.000 1.028 68 K CA 1.080 57.422 56.287 0.092 0.000 0.994 68 K CB -1.418 31.110 32.500 0.046 0.000 0.788 68 K HN 0.305 nan 8.250 nan 0.000 0.445 69 G N 0.824 109.645 108.800 0.036 0.000 2.806 69 G HA2 -0.255 3.705 3.960 0.000 0.000 0.214 69 G HA3 -0.255 3.705 3.960 0.000 0.000 0.214 69 G C 1.045 175.878 174.900 -0.111 0.000 1.331 69 G CA 2.589 47.681 45.100 -0.014 0.000 0.807 69 G HN 0.493 nan 8.290 nan 0.000 0.644 70 S N -2.536 113.056 115.700 -0.179 0.000 2.857 70 S HA 0.154 4.624 4.470 0.000 0.000 0.238 70 S C 1.051 175.514 174.600 -0.228 0.000 0.875 70 S CA 0.747 58.719 58.200 -0.381 0.000 1.368 70 S CB -0.020 63.010 63.200 -0.282 0.000 1.238 70 S HN 0.384 nan 8.310 nan 0.000 0.635 71 T N 3.192 117.685 114.554 -0.102 0.000 2.845 71 T HA 0.241 4.591 4.350 0.000 0.000 0.224 71 T C 0.798 175.498 174.700 -0.001 0.000 1.102 71 T CA 0.284 62.360 62.100 -0.040 0.000 1.937 71 T CB -0.454 68.407 68.868 -0.012 0.000 1.225 71 T HN 0.300 nan 8.240 nan 0.000 0.383 72 L N 1.497 122.747 121.223 0.044 0.000 2.426 72 L HA 0.360 4.700 4.340 0.000 0.000 0.271 72 L C -0.024 176.969 176.870 0.204 0.000 1.169 72 L CA 0.084 54.974 54.840 0.084 0.000 0.836 72 L CB 0.315 42.409 42.059 0.059 0.000 1.112 72 L HN 0.526 nan 8.230 nan 0.000 0.465 73 H N 1.886 120.954 119.070 -0.004 0.000 2.967 73 H HA 0.301 4.857 4.556 0.000 0.000 0.318 73 H C -0.301 175.026 175.328 -0.003 0.000 1.375 73 H CA -0.561 55.485 56.048 -0.003 0.000 1.132 73 H CB 1.167 30.927 29.762 -0.004 0.000 1.848 73 H HN 0.473 nan 8.280 nan 0.000 0.524 74 K N 0.047 120.337 120.400 -0.183 0.000 6.395 74 K HA -0.296 4.024 4.320 0.000 0.000 0.314 74 K C 0.195 176.753 176.600 -0.071 0.000 0.630 74 K CA 1.996 58.214 56.287 -0.115 0.000 1.058 74 K CB -1.379 31.110 32.500 -0.019 0.000 0.792 74 K HN 0.773 nan 8.250 nan 0.000 0.909 75 N N 1.295 119.979 118.700 -0.026 0.000 2.166 75 N HA 0.291 5.031 4.740 0.000 0.000 0.213 75 N C 1.555 177.063 175.510 -0.004 0.000 1.222 75 N CA 0.574 53.613 53.050 -0.018 0.000 0.900 75 N CB 0.846 39.325 38.487 -0.014 0.000 1.055 75 N HN 0.468 nan 8.380 nan 0.000 0.515 76 A N 1.815 124.641 122.820 0.009 0.000 1.883 76 A HA 0.004 4.324 4.320 0.000 0.000 0.217 76 A C 2.385 179.977 177.584 0.014 0.000 1.186 76 A CA 1.933 53.980 52.037 0.017 0.000 0.624 76 A CB -0.664 18.355 19.000 0.031 0.000 0.822 76 A HN 0.287 nan 8.150 nan 0.000 0.444 77 A N -0.767 122.062 122.820 0.016 0.000 2.121 77 A HA 0.289 4.609 4.320 0.000 0.000 0.218 77 A C 2.267 179.852 177.584 0.002 0.000 1.154 77 A CA 1.724 53.769 52.037 0.012 0.000 0.679 77 A CB -0.609 18.402 19.000 0.017 0.000 0.795 77 A HN 0.960 nan 8.150 nan 0.000 0.458 78 A N -0.279 122.539 122.820 -0.004 0.000 1.943 78 A HA 0.048 4.368 4.320 0.000 0.000 0.213 78 A C 2.188 179.770 177.584 -0.004 0.000 1.181 78 A CA 0.876 52.908 52.037 -0.007 0.000 0.653 78 A CB -0.210 18.782 19.000 -0.014 0.000 0.833 78 A HN 0.489 nan 8.150 nan 0.000 0.451 79 R N -0.751 119.749 120.500 -0.001 0.000 2.161 79 R HA 0.101 4.441 4.340 0.000 0.000 0.213 79 R C 2.186 178.487 176.300 0.002 0.000 1.055 79 R CA 0.338 56.438 56.100 0.000 0.000 0.996 79 R CB -0.162 30.139 30.300 0.001 0.000 0.901 79 R HN 0.326 nan 8.270 nan 0.000 0.456 80 R N 1.353 121.855 120.500 0.003 0.000 2.083 80 R HA -0.126 4.214 4.340 0.000 0.000 0.237 80 R C 1.958 178.259 176.300 0.003 0.000 1.137 80 R CA 1.445 57.548 56.100 0.004 0.000 0.951 80 R CB -0.192 30.112 30.300 0.007 0.000 0.851 80 R HN 0.222 nan 8.270 nan 0.000 0.434 81 K N 0.492 120.893 120.400 0.002 0.000 2.097 81 K HA -0.097 4.223 4.320 0.000 0.000 0.205 81 K C 2.302 178.902 176.600 -0.000 0.000 1.050 81 K CA 1.619 57.907 56.287 0.001 0.000 0.938 81 K CB -0.155 32.345 32.500 -0.001 0.000 0.718 81 K HN 0.197 nan 8.250 nan 0.000 0.442 82 S N 1.413 117.112 115.700 -0.001 0.000 2.359 82 S HA -0.215 4.255 4.470 0.000 0.000 0.224 82 S C 1.999 176.599 174.600 -0.000 0.000 1.035 82 S CA 1.198 59.397 58.200 -0.001 0.000 1.018 82 S CB -0.269 62.930 63.200 -0.001 0.000 0.876 82 S HN 0.270 nan 8.310 nan 0.000 0.448 83 R N 0.681 121.181 120.500 0.000 0.000 2.093 83 R HA 0.266 4.606 4.340 0.000 0.000 0.224 83 R C 2.532 178.832 176.300 0.001 0.000 1.101 83 R CA 0.860 56.960 56.100 0.001 0.000 0.979 83 R CB -0.610 29.691 30.300 0.001 0.000 0.877 83 R HN 0.344 nan 8.270 nan 0.000 0.441 84 L N 1.878 123.102 121.223 0.001 0.000 2.043 84 L HA -0.152 4.188 4.340 0.000 0.000 0.212 84 L C 1.860 178.730 176.870 0.001 0.000 1.075 84 L CA 2.153 56.993 54.840 0.001 0.000 0.752 84 L CB -0.266 41.794 42.059 0.001 0.000 0.891 84 L HN 0.354 nan 8.230 nan 0.000 0.432 85 M N -1.816 117.784 119.600 0.000 0.000 2.337 85 M HA 0.118 4.598 4.480 0.000 0.000 0.256 85 M C 1.960 178.260 176.300 -0.000 0.000 1.075 85 M CA 0.123 55.423 55.300 -0.000 0.000 1.024 85 M CB -0.189 32.411 32.600 -0.000 0.000 1.429 85 M HN 0.097 nan 8.290 nan 0.000 0.497 86 R N 1.671 122.171 120.500 -0.000 0.000 2.075 86 R HA 0.054 4.394 4.340 0.000 0.000 0.226 86 R C 1.514 177.814 176.300 -0.000 0.000 1.114 86 R CA 1.234 57.334 56.100 -0.000 0.000 0.972 86 R CB -0.368 29.931 30.300 -0.000 0.000 0.869 86 R HN 0.357 nan 8.270 nan 0.000 0.437 87 K N 0.717 121.117 120.400 0.000 0.000 2.076 87 K HA 0.029 4.349 4.320 0.000 0.000 0.204 87 K C 2.153 178.753 176.600 0.000 0.000 1.051 87 K CA 1.086 57.373 56.287 0.000 0.000 0.949 87 K CB 0.004 32.505 32.500 0.000 0.000 0.726 87 K HN -0.041 nan 8.250 nan 0.000 0.443 88 V N 1.795 121.710 119.914 0.000 0.000 2.252 88 V HA -0.310 3.810 4.120 0.000 0.000 0.249 88 V C 2.446 178.540 176.094 0.000 0.000 1.056 88 V CA 1.895 64.196 62.300 0.000 0.000 1.022 88 V CB -0.506 31.317 31.823 0.000 0.000 0.641 88 V HN 0.344 nan 8.190 nan 0.000 0.445 89 R N -0.428 120.072 120.500 -0.000 0.000 2.091 89 R HA -0.264 4.076 4.340 0.000 0.000 0.238 89 R C 2.372 178.672 176.300 -0.000 0.000 1.136 89 R CA 2.196 58.296 56.100 -0.000 0.000 0.959 89 R CB -0.228 30.072 30.300 -0.000 0.000 0.856 89 R HN 0.486 nan 8.270 nan 0.000 0.437 90 Q N 0.160 119.960 119.800 -0.000 0.000 2.226 90 Q HA -0.044 4.296 4.340 0.000 0.000 0.204 90 Q C 1.889 177.889 176.000 -0.000 0.000 0.975 90 Q CA 1.237 57.040 55.803 -0.000 0.000 0.866 90 Q CB 0.107 28.845 28.738 -0.000 0.000 0.915 90 Q HN 0.411 nan 8.270 nan 0.000 0.440 91 L N -0.918 120.305 121.223 0.000 0.000 2.375 91 L HA 0.029 4.369 4.340 0.000 0.000 0.215 91 L C 1.548 178.418 176.870 0.000 0.000 1.108 91 L CA 0.237 55.077 54.840 0.000 0.000 0.830 91 L CB -0.075 41.984 42.059 0.000 0.000 0.959 91 L HN 0.194 nan 8.230 nan 0.000 0.457 92 L N -0.412 120.811 121.223 0.000 0.000 2.395 92 L HA -0.038 4.302 4.340 0.000 0.000 0.218 92 L C 0.884 177.754 176.870 -0.000 0.000 1.130 92 L CA 0.450 55.290 54.840 0.000 0.000 0.826 92 L CB -0.274 41.785 42.059 -0.000 0.000 0.941 92 L HN 0.218 nan 8.230 nan 0.000 0.451 93 E N 1.333 121.533 120.200 -0.000 0.000 2.860 93 E HA 0.138 4.488 4.350 0.000 0.000 0.318 93 E C 0.465 177.065 176.600 -0.000 0.000 1.481 93 E CA -0.187 56.213 56.400 -0.000 0.000 1.613 93 E CB 0.113 29.813 29.700 -0.000 0.000 1.279 93 E HN 0.306 nan 8.360 nan 0.000 0.489 94 A N 1.350 124.170 122.820 -0.000 0.000 2.992 94 A HA 0.540 4.861 4.320 0.000 0.000 0.263 94 A C 0.337 177.921 177.584 -0.000 0.000 0.928 94 A CA 0.003 52.040 52.037 -0.000 0.000 1.061 94 A CB 0.201 19.201 19.000 0.000 0.000 1.173 94 A HN 0.320 nan 8.150 nan 0.000 0.482 95 A N -1.001 121.819 122.820 -0.000 0.000 2.060 95 A HA 0.088 4.408 4.320 0.000 0.000 0.267 95 A C 1.230 178.814 177.584 -0.000 0.000 1.378 95 A CA 1.531 53.568 52.037 -0.000 0.000 0.733 95 A CB -1.310 17.690 19.000 -0.000 0.000 1.188 95 A HN 1.999 nan 8.150 nan 0.000 0.311 96 G N -0.110 108.690 108.800 -0.000 0.000 2.754 96 G HA2 0.710 4.670 3.960 0.000 0.000 0.205 96 G HA3 0.710 4.670 3.960 0.000 0.000 0.205 96 G C 0.855 175.755 174.900 -0.000 0.000 1.213 96 G CA 1.562 46.662 45.100 -0.000 0.000 0.616 96 G HN 2.717 nan 8.290 nan 0.000 0.900 97 A N 0.515 123.335 122.820 -0.000 0.000 2.109 97 A HA 0.109 4.429 4.320 0.000 0.000 0.556 97 A C -2.289 175.295 177.584 -0.000 0.000 0.434 97 A CA 0.122 52.159 52.037 -0.000 0.000 0.334 97 A CB -1.607 17.393 19.000 -0.000 0.000 3.228 97 A HN 0.391 nan 8.150 nan 0.000 0.445 98 P HA 0.075 nan 4.420 nan 0.000 0.247 98 P C 1.181 178.481 177.300 -0.000 0.000 1.147 98 P CA 0.482 63.582 63.100 -0.000 0.000 0.964 98 P CB -0.005 31.695 31.700 -0.000 0.000 0.944 99 L N 3.286 124.509 121.223 -0.000 0.000 2.017 99 L HA -0.086 4.254 4.340 0.000 0.000 0.208 99 L C 1.349 178.219 176.870 -0.000 0.000 1.073 99 L CA 1.442 56.282 54.840 -0.000 0.000 0.745 99 L CB -0.400 41.659 42.059 0.000 0.000 0.894 99 L HN 0.286 nan 8.230 nan 0.000 0.432 100 I N -0.008 120.562 120.570 -0.000 0.000 2.460 100 I HA 0.247 4.417 4.170 0.000 0.000 0.277 100 I C 0.600 176.717 176.117 -0.000 0.000 1.057 100 I CA -0.467 60.833 61.300 -0.000 0.000 1.179 100 I CB 0.899 38.899 38.000 0.000 0.000 1.329 100 I HN -0.080 nan 8.210 nan 0.000 0.478 101 G N 4.040 112.840 108.800 -0.000 0.000 2.924 101 G HA2 0.286 4.246 3.960 0.000 0.000 0.273 101 G HA3 0.286 4.246 3.960 0.000 0.000 0.273 101 G C 0.851 175.751 174.900 -0.000 0.000 0.734 101 G CA 0.155 45.255 45.100 -0.000 0.000 2.065 101 G HN 0.780 nan 8.290 nan 0.000 0.580 102 G N 1.743 110.543 108.800 -0.000 0.000 2.670 102 G HA2 0.138 4.098 3.960 0.000 0.000 0.215 102 G HA3 0.138 4.098 3.960 0.000 0.000 0.215 102 G C 1.794 176.694 174.900 -0.000 0.000 1.359 102 G CA 0.695 45.795 45.100 -0.000 0.000 0.897 102 G HN 0.606 nan 8.290 nan 0.000 0.552 103 G N -0.242 108.558 108.800 -0.000 0.000 2.537 103 G HA2 0.049 4.009 3.960 0.000 0.000 0.220 103 G HA3 0.049 4.009 3.960 0.000 0.000 0.220 103 G C 0.510 175.410 174.900 -0.001 0.000 1.111 103 G CA 0.279 45.379 45.100 -0.000 0.000 0.748 103 G HN 0.302 nan 8.290 nan 0.000 0.564 104 L N 0.656 121.878 121.223 -0.001 0.000 2.333 104 L HA 0.371 4.711 4.340 0.000 0.000 0.280 104 L C 0.179 177.049 176.870 -0.001 0.000 1.004 104 L CA -0.655 54.185 54.840 -0.001 0.000 0.820 104 L CB 2.294 44.353 42.059 -0.001 0.000 1.247 104 L HN 0.000 nan 8.230 nan 0.000 0.416 105 S N 3.255 118.955 115.700 -0.001 0.000 2.422 105 S HA 0.555 5.025 4.470 0.000 0.000 0.283 105 S C 0.514 175.114 174.600 -0.001 0.000 1.163 105 S CA -0.636 57.563 58.200 -0.001 0.000 1.054 105 S CB 0.593 63.793 63.200 -0.001 0.000 0.967 105 S HN 0.664 nan 8.310 nan 0.000 0.499 106 A N 0.000 122.819 122.820 -0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486