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 1h0x_1_A DATA FIRST_RESID 9 DATA SEQUENCE SNVVLIGKKP VMNYVLAALT LLNQGVSEIV IKARGRAISK AVDTVEIVRN DATA SEQUENCE RFLPDKIEIK EIRVGSQVVT SQDGRQSRVS TIEIAIRKK 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.600 174.600 -0.001 0.000 1.055 9 S CA 0.000 58.200 58.200 0.000 0.000 1.107 9 S CB 0.000 63.201 63.200 0.002 0.000 0.593 10 N N 1.003 119.703 118.700 -0.000 0.000 2.979 10 N HA -0.156 4.584 4.740 0.000 0.000 0.234 10 N C -0.745 174.763 175.510 -0.003 0.000 0.938 10 N CA 1.074 54.123 53.050 -0.001 0.000 0.961 10 N CB -1.865 36.621 38.487 -0.002 0.000 1.089 10 N HN 0.809 nan 8.380 nan 0.000 0.576 11 V N 1.477 121.389 119.914 -0.003 0.000 2.417 11 V HA 0.545 4.666 4.120 0.000 0.000 0.291 11 V C 0.433 176.524 176.094 -0.004 0.000 1.024 11 V CA -0.787 61.508 62.300 -0.008 0.000 0.861 11 V CB 1.861 33.677 31.823 -0.011 0.000 0.985 11 V HN 0.111 nan 8.190 nan 0.000 0.436 12 V N 6.241 126.149 119.914 -0.011 0.000 2.294 12 V HA 0.325 4.445 4.120 0.000 0.000 0.272 12 V C -0.210 175.850 176.094 -0.056 0.000 1.027 12 V CA -0.485 61.814 62.300 -0.002 0.000 0.823 12 V CB 1.315 33.146 31.823 0.014 0.000 1.030 12 V HN 0.658 nan 8.190 nan 0.000 0.457 13 L N 7.184 128.372 121.223 -0.059 0.000 2.315 13 L HA 0.432 4.772 4.340 0.000 0.000 0.283 13 L C 0.001 176.698 176.870 -0.288 0.000 1.089 13 L CA 0.224 54.994 54.840 -0.118 0.000 0.833 13 L CB 0.372 42.396 42.059 -0.059 0.000 1.170 13 L HN 0.366 nan 8.230 nan 0.000 0.442 14 I N 5.555 125.872 120.570 -0.421 0.000 2.556 14 I HA 0.322 4.492 4.170 0.000 0.000 0.284 14 I C 0.984 176.795 176.117 -0.510 0.000 1.114 14 I CA 0.261 61.076 61.300 -0.807 0.000 1.418 14 I CB 0.031 37.714 38.000 -0.529 0.000 1.394 14 I HN 0.747 nan 8.210 nan 0.000 0.552 15 G N 5.917 114.406 108.800 -0.520 0.000 3.252 15 G HA2 0.312 4.273 3.960 0.000 0.000 0.181 15 G HA3 0.312 4.273 3.960 0.000 0.000 0.181 15 G C 0.586 175.546 174.900 0.101 0.000 1.187 15 G CA -0.217 44.855 45.100 -0.046 0.000 0.886 15 G HN 0.406 nan 8.290 nan 0.000 0.615 16 K N 0.232 120.721 120.400 0.148 0.000 2.365 16 K HA 0.122 4.442 4.320 0.000 0.000 0.197 16 K C 1.008 177.697 176.600 0.149 0.000 1.042 16 K CA 0.282 56.642 56.287 0.122 0.000 0.987 16 K CB -0.034 32.507 32.500 0.069 0.000 0.779 16 K HN 0.301 nan 8.250 nan 0.000 0.484 17 K N 1.267 121.784 120.400 0.195 0.000 2.188 17 K HA 0.045 4.365 4.320 0.000 0.000 0.246 17 K C -2.403 174.228 176.600 0.052 0.000 1.026 17 K CA -1.348 54.964 56.287 0.043 0.000 0.871 17 K CB -0.392 32.020 32.500 -0.147 0.000 1.042 17 K HN -0.159 nan 8.250 nan 0.000 0.509 18 P HA -0.036 nan 4.420 nan 0.000 0.275 18 P C 0.709 177.982 177.300 -0.046 0.000 1.227 18 P CA -0.219 62.871 63.100 -0.016 0.000 0.781 18 P CB 0.736 32.416 31.700 -0.034 0.000 0.906 19 V N 2.384 122.334 119.914 0.060 0.000 2.242 19 V HA -0.374 3.746 4.120 0.000 0.000 0.257 19 V C 2.251 178.338 176.094 -0.012 0.000 1.073 19 V CA 2.645 65.007 62.300 0.104 0.000 1.058 19 V CB -1.389 30.480 31.823 0.077 0.000 0.664 19 V HN 0.601 nan 8.190 nan 0.000 0.451 20 M N 0.996 120.566 119.600 -0.049 0.000 2.124 20 M HA -0.275 4.205 4.480 0.000 0.000 0.253 20 M C 1.897 178.096 176.300 -0.167 0.000 1.077 20 M CA 2.031 57.281 55.300 -0.082 0.000 1.085 20 M CB -1.246 31.327 32.600 -0.046 0.000 1.320 20 M HN 0.458 nan 8.290 nan 0.000 0.404 21 N N -0.971 117.553 118.700 -0.293 0.000 2.094 21 N HA -0.218 4.522 4.740 0.000 0.000 0.191 21 N C 1.789 177.056 175.510 -0.405 0.000 1.023 21 N CA 2.229 55.024 53.050 -0.424 0.000 0.857 21 N CB -0.457 37.616 38.487 -0.690 0.000 1.013 21 N HN 0.633 nan 8.380 nan 0.000 0.426 22 Y N 0.458 120.726 120.300 -0.053 0.000 2.286 22 Y HA -0.073 4.477 4.550 0.000 0.000 0.293 22 Y C 2.560 178.402 175.900 -0.096 0.000 1.124 22 Y CA 0.426 58.489 58.100 -0.061 0.000 1.178 22 Y CB -0.521 37.910 38.460 -0.048 0.000 1.010 22 Y HN -0.104 nan 8.280 nan 0.000 0.536 23 V N -0.070 119.831 119.914 -0.021 0.000 2.407 23 V HA -0.233 3.887 4.120 0.000 0.000 0.248 23 V C 1.792 177.755 176.094 -0.218 0.000 1.055 23 V CA 1.639 63.844 62.300 -0.157 0.000 1.049 23 V CB -0.683 30.965 31.823 -0.293 0.000 0.662 23 V HN 0.470 nan 8.190 nan 0.000 0.455 24 L N 0.569 121.681 121.223 -0.186 0.000 2.027 24 L HA -0.036 4.304 4.340 0.000 0.000 0.206 24 L C 3.086 179.904 176.870 -0.087 0.000 1.074 24 L CA 1.773 56.524 54.840 -0.148 0.000 0.745 24 L CB -1.014 40.980 42.059 -0.108 0.000 0.898 24 L HN 0.452 nan 8.230 nan 0.000 0.433 25 A N 0.007 122.794 122.820 -0.055 0.000 1.940 25 A HA -0.208 4.112 4.320 0.000 0.000 0.219 25 A C 2.497 180.074 177.584 -0.011 0.000 1.176 25 A CA 1.870 53.899 52.037 -0.013 0.000 0.631 25 A CB -0.653 18.371 19.000 0.040 0.000 0.814 25 A HN 0.439 nan 8.150 nan 0.000 0.446 26 A N -0.160 122.647 122.820 -0.022 0.000 1.855 26 A HA -0.014 4.306 4.320 0.000 0.000 0.215 26 A C 2.153 179.710 177.584 -0.044 0.000 1.191 26 A CA 1.444 53.463 52.037 -0.029 0.000 0.613 26 A CB -0.679 18.296 19.000 -0.041 0.000 0.829 26 A HN 0.465 nan 8.150 nan 0.000 0.442 27 L N -0.603 120.571 121.223 -0.082 0.000 2.079 27 L HA -0.187 4.154 4.340 0.000 0.000 0.210 27 L C 2.779 179.634 176.870 -0.025 0.000 1.081 27 L CA 1.726 56.529 54.840 -0.063 0.000 0.752 27 L CB -1.062 40.934 42.059 -0.105 0.000 0.896 27 L HN 0.351 nan 8.230 nan 0.000 0.433 28 T N 0.447 114.986 114.554 -0.026 0.000 2.684 28 T HA -0.186 4.164 4.350 0.000 0.000 0.267 28 T C 1.962 176.660 174.700 -0.004 0.000 1.036 28 T CA 1.420 63.514 62.100 -0.010 0.000 1.148 28 T CB -0.273 68.589 68.868 -0.011 0.000 0.863 28 T HN 0.190 nan 8.240 nan 0.000 0.436 29 L N 0.260 121.479 121.223 -0.006 0.000 1.976 29 L HA -0.084 4.257 4.340 0.000 0.000 0.209 29 L C 2.549 179.419 176.870 0.000 0.000 1.071 29 L CA 1.270 56.109 54.840 -0.002 0.000 0.746 29 L CB -0.765 41.293 42.059 -0.002 0.000 0.890 29 L HN 0.240 nan 8.230 nan 0.000 0.432 30 L N -0.214 121.008 121.223 -0.002 0.000 1.956 30 L HA -0.277 4.064 4.340 0.000 0.000 0.216 30 L C 1.906 178.781 176.870 0.008 0.000 1.073 30 L CA 1.432 56.274 54.840 0.003 0.000 0.762 30 L CB -0.698 41.362 42.059 0.003 0.000 0.889 30 L HN 0.395 nan 8.230 nan 0.000 0.433 31 N N 0.339 119.046 118.700 0.011 0.000 2.715 31 N HA -0.113 4.628 4.740 0.000 0.000 0.254 31 N C 0.519 176.036 175.510 0.012 0.000 1.306 31 N CA 0.468 53.528 53.050 0.016 0.000 0.956 31 N CB 0.139 38.641 38.487 0.025 0.000 1.296 31 N HN 0.452 nan 8.380 nan 0.000 0.512 32 Q N -1.196 118.609 119.800 0.009 0.000 1.906 32 Q HA 0.152 4.492 4.340 0.000 0.000 0.199 32 Q C 0.467 176.471 176.000 0.006 0.000 0.816 32 Q CA 0.407 56.214 55.803 0.007 0.000 0.951 32 Q CB 0.232 28.973 28.738 0.005 0.000 1.246 32 Q HN 0.391 nan 8.270 nan 0.000 0.407 33 G N 0.255 109.059 108.800 0.006 0.000 3.349 33 G HA2 -0.258 3.703 3.960 0.000 0.000 0.202 33 G HA3 -0.258 3.703 3.960 0.000 0.000 0.202 33 G C -0.166 174.737 174.900 0.005 0.000 1.588 33 G CA -0.227 44.876 45.100 0.005 0.000 1.198 33 G HN 0.309 nan 8.290 nan 0.000 0.588 34 V N 3.055 122.972 119.914 0.004 0.000 2.644 34 V HA 0.251 4.372 4.120 0.000 0.000 0.303 34 V C 1.815 177.911 176.094 0.003 0.000 1.058 34 V CA 1.725 64.026 62.300 0.003 0.000 1.228 34 V CB 0.955 32.779 31.823 0.001 0.000 0.861 34 V HN 1.310 nan 8.190 nan 0.000 0.484 35 S N 2.037 117.739 115.700 0.003 0.000 2.517 35 S HA 0.155 4.626 4.470 0.000 0.000 0.214 35 S C 0.435 175.037 174.600 0.002 0.000 0.991 35 S CA 0.101 58.304 58.200 0.004 0.000 0.906 35 S CB 0.157 63.360 63.200 0.004 0.000 0.789 35 S HN 0.866 nan 8.310 nan 0.000 0.513 36 E N 1.003 121.204 120.200 0.001 0.000 2.263 36 E HA 0.604 4.954 4.350 0.000 0.000 0.268 36 E C -1.009 175.590 176.600 -0.002 0.000 0.884 36 E CA -0.923 55.477 56.400 -0.001 0.000 0.766 36 E CB 1.533 31.232 29.700 -0.001 0.000 1.196 36 E HN 0.546 nan 8.360 nan 0.000 0.416 37 I N 0.556 121.123 120.570 -0.004 0.000 2.785 37 I HA 0.707 4.878 4.170 0.000 0.000 0.302 37 I C -1.312 174.800 176.117 -0.009 0.000 1.069 37 I CA -1.137 60.159 61.300 -0.006 0.000 1.045 37 I CB 2.174 40.170 38.000 -0.006 0.000 1.236 37 I HN 0.199 nan 8.210 nan 0.000 0.429 38 V N 5.122 125.029 119.914 -0.012 0.000 2.444 38 V HA 0.421 4.542 4.120 0.000 0.000 0.294 38 V C -0.315 175.764 176.094 -0.024 0.000 1.022 38 V CA -0.390 61.900 62.300 -0.016 0.000 0.850 38 V CB 1.472 33.285 31.823 -0.016 0.000 0.992 38 V HN 0.489 nan 8.190 nan 0.000 0.426 39 I N 5.401 125.953 120.570 -0.030 0.000 2.304 39 I HA 0.391 4.561 4.170 0.000 0.000 0.291 39 I C 0.360 176.443 176.117 -0.057 0.000 1.018 39 I CA 0.022 61.294 61.300 -0.047 0.000 1.260 39 I CB 0.764 38.736 38.000 -0.046 0.000 1.390 39 I HN 0.505 nan 8.210 nan 0.000 0.475 40 K N 5.190 125.546 120.400 -0.072 0.000 2.207 40 K HA 0.953 5.274 4.320 0.000 0.000 0.255 40 K C -0.772 175.769 176.600 -0.099 0.000 0.941 40 K CA -0.824 55.420 56.287 -0.070 0.000 0.825 40 K CB 2.506 34.973 32.500 -0.055 0.000 1.119 40 K HN 0.667 nan 8.250 nan 0.000 0.430 41 A N 2.091 124.862 122.820 -0.082 0.000 2.599 41 A HA 0.705 5.025 4.320 0.000 0.000 0.290 41 A C -1.596 175.951 177.584 -0.061 0.000 1.101 41 A CA -1.020 50.963 52.037 -0.091 0.000 0.674 41 A CB 1.530 20.463 19.000 -0.111 0.000 1.277 41 A HN 0.849 nan 8.150 nan 0.000 0.419 42 R N 0.018 120.485 120.500 -0.056 0.000 2.739 42 R HA 0.757 5.097 4.340 0.000 0.000 0.271 42 R C 0.463 176.743 176.300 -0.034 0.000 1.010 42 R CA -0.185 55.892 56.100 -0.039 0.000 0.897 42 R CB 0.855 31.135 30.300 -0.032 0.000 1.236 42 R HN 2.636 nan 8.270 nan 0.000 0.466 43 G N 1.737 110.523 108.800 -0.024 0.000 2.564 43 G HA2 -0.394 3.566 3.960 0.000 0.000 0.273 43 G HA3 -0.394 3.566 3.960 0.000 0.000 0.273 43 G C 0.461 175.349 174.900 -0.020 0.000 1.242 43 G CA 0.482 45.571 45.100 -0.019 0.000 0.951 43 G HN 0.744 nan 8.290 nan 0.000 0.564 44 R N 0.474 120.965 120.500 -0.015 0.000 2.200 44 R HA 0.090 4.431 4.340 0.000 0.000 0.234 44 R C 3.056 179.346 176.300 -0.018 0.000 1.127 44 R CA 1.713 57.805 56.100 -0.012 0.000 0.989 44 R CB -0.474 29.823 30.300 -0.006 0.000 0.869 44 R HN 0.745 nan 8.270 nan 0.000 0.459 45 A N 1.132 123.934 122.820 -0.030 0.000 2.125 45 A HA -0.107 4.213 4.320 0.000 0.000 0.219 45 A C 1.999 179.549 177.584 -0.056 0.000 1.156 45 A CA 0.896 52.904 52.037 -0.049 0.000 0.671 45 A CB -0.475 18.479 19.000 -0.077 0.000 0.794 45 A HN 0.215 nan 8.150 nan 0.000 0.459 46 I N -0.041 120.504 120.570 -0.043 0.000 2.248 46 I HA -0.301 3.869 4.170 0.000 0.000 0.248 46 I C 2.587 178.686 176.117 -0.030 0.000 1.107 46 I CA 1.602 62.878 61.300 -0.039 0.000 1.373 46 I CB -0.316 37.668 38.000 -0.028 0.000 1.055 46 I HN 0.278 nan 8.210 nan 0.000 0.418 47 S N 0.297 115.985 115.700 -0.020 0.000 2.356 47 S HA -0.224 4.246 4.470 0.000 0.000 0.223 47 S C 1.994 176.589 174.600 -0.008 0.000 1.032 47 S CA 1.289 59.484 58.200 -0.010 0.000 1.005 47 S CB -0.247 62.951 63.200 -0.002 0.000 0.867 47 S HN 0.371 nan 8.310 nan 0.000 0.449 48 K N 1.348 121.742 120.400 -0.011 0.000 2.057 48 K HA -0.072 4.248 4.320 0.000 0.000 0.207 48 K C 2.266 178.854 176.600 -0.019 0.000 1.049 48 K CA 1.107 57.394 56.287 0.001 0.000 0.931 48 K CB -0.343 32.161 32.500 0.006 0.000 0.714 48 K HN 0.309 nan 8.250 nan 0.000 0.440 49 A N 0.550 123.336 122.820 -0.057 0.000 1.908 49 A HA -0.144 4.176 4.320 0.000 0.000 0.218 49 A C 2.222 179.787 177.584 -0.033 0.000 1.181 49 A CA 1.792 53.789 52.037 -0.068 0.000 0.627 49 A CB -0.669 18.284 19.000 -0.079 0.000 0.818 49 A HN 0.173 nan 8.150 nan 0.000 0.445 50 V N 0.564 120.465 119.914 -0.021 0.000 2.307 50 V HA -0.232 3.889 4.120 0.000 0.000 0.245 50 V C 2.201 178.296 176.094 0.001 0.000 1.045 50 V CA 2.176 64.470 62.300 -0.009 0.000 1.024 50 V CB -0.829 30.990 31.823 -0.006 0.000 0.651 50 V HN 0.514 nan 8.190 nan 0.000 0.449 51 D N 0.104 120.508 120.400 0.007 0.000 2.116 51 D HA -0.173 4.467 4.640 0.000 0.000 0.193 51 D C 2.243 178.556 176.300 0.021 0.000 0.998 51 D CA 2.104 56.116 54.000 0.020 0.000 0.836 51 D CB -0.451 40.367 40.800 0.030 0.000 0.951 51 D HN 0.405 nan 8.370 nan 0.000 0.449 52 T N 1.072 115.637 114.554 0.018 0.000 2.635 52 T HA -0.140 4.210 4.350 0.000 0.000 0.267 52 T C 2.296 176.992 174.700 -0.007 0.000 1.040 52 T CA 1.174 63.281 62.100 0.012 0.000 1.156 52 T CB -0.541 68.341 68.868 0.023 0.000 0.863 52 T HN -0.035 nan 8.240 nan 0.000 0.430 53 V N 1.647 121.558 119.914 -0.006 0.000 2.252 53 V HA -0.189 3.931 4.120 0.000 0.000 0.249 53 V C 2.749 178.847 176.094 0.007 0.000 1.056 53 V CA 1.772 64.070 62.300 -0.005 0.000 1.022 53 V CB -0.557 31.263 31.823 -0.005 0.000 0.641 53 V HN 0.423 nan 8.190 nan 0.000 0.445 54 E N -0.187 120.022 120.200 0.016 0.000 2.058 54 E HA -0.205 4.145 4.350 0.000 0.000 0.194 54 E C 2.142 178.773 176.600 0.051 0.000 0.997 54 E CA 1.587 58.005 56.400 0.030 0.000 0.801 54 E CB -0.443 29.275 29.700 0.029 0.000 0.746 54 E HN 0.589 nan 8.360 nan 0.000 0.450 55 I N 0.580 121.181 120.570 0.052 0.000 2.163 55 I HA -0.282 3.889 4.170 0.000 0.000 0.243 55 I C 2.435 178.621 176.117 0.114 0.000 1.085 55 I CA 0.847 62.206 61.300 0.097 0.000 1.347 55 I CB -0.304 37.735 38.000 0.066 0.000 1.044 55 I HN -0.050 nan 8.210 nan 0.000 0.408 56 V N 1.748 121.662 119.914 -0.001 0.000 2.233 56 V HA -0.309 3.811 4.120 0.000 0.000 0.247 56 V C 2.670 178.810 176.094 0.078 0.000 1.050 56 V CA 2.501 64.785 62.300 -0.027 0.000 1.010 56 V CB -0.960 30.825 31.823 -0.064 0.000 0.637 56 V HN 0.537 nan 8.190 nan 0.000 0.444 57 R N 0.692 121.226 120.500 0.055 0.000 2.096 57 R HA -0.162 4.178 4.340 0.000 0.000 0.235 57 R C 1.750 178.096 176.300 0.077 0.000 1.127 57 R CA 2.412 58.547 56.100 0.058 0.000 0.968 57 R CB -0.651 29.671 30.300 0.036 0.000 0.861 57 R HN 0.629 nan 8.270 nan 0.000 0.440 58 N N -0.131 118.623 118.700 0.091 0.000 2.333 58 N HA 0.059 4.799 4.740 0.000 0.000 0.183 58 N C 1.638 177.209 175.510 0.103 0.000 1.030 58 N CA 0.332 53.431 53.050 0.083 0.000 0.867 58 N CB 0.201 38.726 38.487 0.065 0.000 1.027 58 N HN 0.148 nan 8.380 nan 0.000 0.435 59 R N -0.632 119.976 120.500 0.179 0.000 2.297 59 R HA 0.123 4.463 4.340 0.000 0.000 0.197 59 R C 0.410 176.738 176.300 0.046 0.000 0.943 59 R CA 0.642 56.819 56.100 0.128 0.000 1.038 59 R CB 0.240 30.638 30.300 0.164 0.000 0.957 59 R HN 0.254 nan 8.270 nan 0.000 0.484 60 F N -1.131 118.823 119.950 0.007 0.000 2.729 60 F HA 0.264 4.791 4.527 0.000 0.000 0.304 60 F C 0.864 176.668 175.800 0.005 0.000 1.008 60 F CA 0.026 58.029 58.000 0.006 0.000 1.188 60 F CB 0.726 39.730 39.000 0.007 0.000 0.980 60 F HN -0.226 nan 8.300 nan 0.000 0.627 61 L N 2.338 123.680 121.223 0.198 0.000 2.861 61 L HA 0.303 4.643 4.340 0.000 0.000 0.290 61 L C -2.559 174.354 176.870 0.072 0.000 1.346 61 L CA -1.454 53.452 54.840 0.108 0.000 0.779 61 L CB 0.454 42.569 42.059 0.093 0.000 1.143 61 L HN -0.256 nan 8.230 nan 0.000 0.548 62 P HA -0.051 nan 4.420 nan 0.000 0.264 62 P C 0.147 177.465 177.300 0.030 0.000 1.183 62 P CA 0.655 63.779 63.100 0.040 0.000 0.763 62 P CB 0.980 32.696 31.700 0.027 0.000 0.807 63 D N 1.528 121.943 120.400 0.026 0.000 3.077 63 D HA -0.169 4.471 4.640 0.000 0.000 0.217 63 D C 0.451 176.762 176.300 0.020 0.000 1.162 63 D CA 1.421 55.433 54.000 0.020 0.000 0.943 63 D CB -0.970 39.839 40.800 0.015 0.000 1.122 63 D HN 0.559 nan 8.370 nan 0.000 0.413 64 K N -0.559 119.856 120.400 0.025 0.000 2.402 64 K HA 0.350 4.670 4.320 0.000 0.000 0.204 64 K C 0.443 177.057 176.600 0.022 0.000 1.056 64 K CA 0.072 56.373 56.287 0.023 0.000 1.069 64 K CB 1.557 34.074 32.500 0.028 0.000 0.888 64 K HN 0.186 nan 8.250 nan 0.000 0.546 65 I N 2.120 122.704 120.570 0.023 0.000 2.569 65 I HA 0.142 4.312 4.170 0.000 0.000 0.290 65 I C -0.906 175.220 176.117 0.015 0.000 1.088 65 I CA -0.819 60.492 61.300 0.019 0.000 1.047 65 I CB 2.339 40.352 38.000 0.022 0.000 1.237 65 I HN 0.074 nan 8.210 nan 0.000 0.421 66 E N 6.372 126.578 120.200 0.011 0.000 2.299 66 E HA 0.642 4.993 4.350 0.000 0.000 0.265 66 E C -1.106 175.498 176.600 0.006 0.000 0.911 66 E CA -0.928 55.477 56.400 0.009 0.000 0.789 66 E CB 2.674 32.378 29.700 0.007 0.000 1.246 66 E HN 0.403 nan 8.360 nan 0.000 0.427 67 I N 2.439 123.012 120.570 0.005 0.000 2.352 67 I HA 0.071 4.241 4.170 0.000 0.000 0.290 67 I C 1.298 177.416 176.117 0.001 0.000 1.036 67 I CA -0.171 61.130 61.300 0.002 0.000 1.336 67 I CB 0.994 38.995 38.000 0.001 0.000 1.407 67 I HN 0.718 nan 8.210 nan 0.000 0.497 68 K N 5.649 126.049 120.400 -0.001 0.000 2.067 68 K HA 0.094 4.415 4.320 0.000 0.000 0.203 68 K C 0.481 177.080 176.600 -0.002 0.000 1.048 68 K CA 0.933 57.219 56.287 -0.001 0.000 0.954 68 K CB 0.502 33.002 32.500 -0.001 0.000 0.737 68 K HN 0.698 nan 8.250 nan 0.000 0.444 69 E N 0.064 120.262 120.200 -0.004 0.000 2.363 69 E HA 0.270 4.621 4.350 0.000 0.000 0.281 69 E C -1.667 174.929 176.600 -0.007 0.000 0.953 69 E CA -0.589 55.808 56.400 -0.005 0.000 0.778 69 E CB 1.444 31.141 29.700 -0.005 0.000 1.220 69 E HN 0.116 nan 8.360 nan 0.000 0.431 70 I N 2.964 123.530 120.570 -0.007 0.000 2.509 70 I HA 0.546 4.717 4.170 0.000 0.000 0.293 70 I C -0.319 175.793 176.117 -0.009 0.000 1.020 70 I CA -0.821 60.474 61.300 -0.009 0.000 1.088 70 I CB 2.050 40.045 38.000 -0.008 0.000 1.267 70 I HN 0.360 nan 8.210 nan 0.000 0.430 71 R N 5.272 125.766 120.500 -0.011 0.000 2.515 71 R HA 0.628 4.968 4.340 0.000 0.000 0.291 71 R C -1.502 174.790 176.300 -0.013 0.000 1.046 71 R CA -0.522 55.572 56.100 -0.011 0.000 0.914 71 R CB 2.189 32.482 30.300 -0.011 0.000 1.191 71 R HN 0.532 nan 8.270 nan 0.000 0.435 72 V N 0.658 120.565 119.914 -0.012 0.000 2.769 72 V HA 1.040 5.160 4.120 0.000 0.000 0.312 72 V C 0.059 176.147 176.094 -0.011 0.000 1.058 72 V CA -0.153 62.139 62.300 -0.013 0.000 0.952 72 V CB 1.625 33.441 31.823 -0.011 0.000 1.019 72 V HN 0.880 nan 8.190 nan 0.000 0.445 73 G N 1.541 110.333 108.800 -0.012 0.000 2.664 73 G HA2 0.676 4.636 3.960 0.000 0.000 0.303 73 G HA3 0.676 4.636 3.960 0.000 0.000 0.303 73 G C -1.193 173.700 174.900 -0.011 0.000 1.243 73 G CA -0.315 44.778 45.100 -0.011 0.000 0.826 73 G HN 1.038 nan 8.290 nan 0.000 0.498 74 S N -0.627 115.067 115.700 -0.010 0.000 2.548 74 S HA 0.614 5.084 4.470 0.000 0.000 0.276 74 S C -1.053 173.541 174.600 -0.010 0.000 1.129 74 S CA -0.509 57.685 58.200 -0.010 0.000 0.931 74 S CB 2.014 65.209 63.200 -0.008 0.000 1.068 74 S HN 0.784 nan 8.310 nan 0.000 0.480 75 Q N 1.965 121.759 119.800 -0.010 0.000 2.333 75 Q HA 0.650 4.990 4.340 0.000 0.000 0.267 75 Q C -1.333 174.662 176.000 -0.008 0.000 1.012 75 Q CA -0.598 55.200 55.803 -0.010 0.000 0.824 75 Q CB 1.350 30.081 28.738 -0.012 0.000 1.290 75 Q HN 0.475 nan 8.270 nan 0.000 0.449 76 V N 4.169 124.079 119.914 -0.007 0.000 2.614 76 V HA 0.371 4.491 4.120 0.000 0.000 0.291 76 V C -0.295 175.796 176.094 -0.006 0.000 1.049 76 V CA -0.250 62.046 62.300 -0.006 0.000 1.038 76 V CB 1.288 33.108 31.823 -0.005 0.000 0.980 76 V HN 0.685 nan 8.190 nan 0.000 0.481 77 V N 3.634 123.544 119.914 -0.006 0.000 2.789 77 V HA 0.524 4.644 4.120 0.000 0.000 0.311 77 V C -0.097 175.995 176.094 -0.004 0.000 1.073 77 V CA -0.480 61.817 62.300 -0.005 0.000 0.921 77 V CB 2.621 34.441 31.823 -0.006 0.000 1.009 77 V HN 0.933 nan 8.190 nan 0.000 0.426 78 T N 2.812 117.364 114.554 -0.004 0.000 2.792 78 T HA 0.497 4.847 4.350 0.000 0.000 0.280 78 T C 0.076 174.775 174.700 -0.003 0.000 0.990 78 T CA -0.449 61.650 62.100 -0.003 0.000 0.960 78 T CB 1.504 70.370 68.868 -0.003 0.000 0.939 78 T HN 0.892 nan 8.240 nan 0.000 0.439 79 S N 2.855 118.553 115.700 -0.002 0.000 2.686 79 S HA 0.231 4.701 4.470 0.000 0.000 0.270 79 S C 1.335 175.934 174.600 -0.001 0.000 1.194 79 S CA -0.827 57.372 58.200 -0.002 0.000 0.990 79 S CB 0.785 63.984 63.200 -0.002 0.000 1.029 79 S HN 0.711 nan 8.310 nan 0.000 0.560 80 Q N 0.901 120.700 119.800 -0.001 0.000 2.096 80 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 80 Q C 1.126 177.126 176.000 -0.001 0.000 0.982 80 Q CA 1.757 57.559 55.803 -0.001 0.000 0.850 80 Q CB -0.475 28.263 28.738 -0.000 0.000 0.901 80 Q HN 0.854 nan 8.270 nan 0.000 0.422 81 D N -1.208 119.192 120.400 -0.001 0.000 2.336 81 D HA 0.016 4.657 4.640 0.000 0.000 0.229 81 D C 1.034 177.334 176.300 -0.001 0.000 1.061 81 D CA 0.842 54.842 54.000 -0.001 0.000 0.875 81 D CB 0.271 41.071 40.800 -0.001 0.000 0.904 81 D HN 0.400 nan 8.370 nan 0.000 0.525 82 G N 1.209 110.008 108.800 -0.001 0.000 2.179 82 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 82 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 82 G C 0.364 175.263 174.900 -0.002 0.000 0.977 82 G CA -0.159 44.941 45.100 -0.001 0.000 0.641 82 G HN 0.380 nan 8.290 nan 0.000 0.533 83 R N 0.395 120.894 120.500 -0.002 0.000 2.582 83 R HA 0.495 4.835 4.340 0.000 0.000 0.271 83 R C 0.528 176.827 176.300 -0.002 0.000 1.078 83 R CA -0.058 56.041 56.100 -0.002 0.000 1.127 83 R CB 0.487 30.786 30.300 -0.002 0.000 1.038 83 R HN 0.454 nan 8.270 nan 0.000 0.500 84 Q N 0.422 120.220 119.800 -0.002 0.000 2.204 84 Q HA 0.445 4.785 4.340 0.000 0.000 0.254 84 Q C -0.520 175.478 176.000 -0.003 0.000 0.981 84 Q CA -0.603 55.199 55.803 -0.003 0.000 0.897 84 Q CB 2.216 30.952 28.738 -0.003 0.000 1.273 84 Q HN 0.794 nan 8.270 nan 0.000 0.464 85 S N 0.137 115.835 115.700 -0.004 0.000 2.703 85 S HA 0.680 5.150 4.470 0.000 0.000 0.273 85 S C -1.327 173.270 174.600 -0.005 0.000 1.178 85 S CA -1.150 57.047 58.200 -0.004 0.000 0.838 85 S CB 1.569 64.767 63.200 -0.004 0.000 1.178 85 S HN 0.596 nan 8.310 nan 0.000 0.494 86 R N -0.258 120.239 120.500 -0.005 0.000 2.771 86 R HA 0.826 5.167 4.340 0.000 0.000 0.274 86 R C -1.267 175.029 176.300 -0.007 0.000 0.987 86 R CA -0.956 55.141 56.100 -0.006 0.000 0.908 86 R CB 2.162 32.459 30.300 -0.006 0.000 1.213 86 R HN 0.840 nan 8.270 nan 0.000 0.468 87 V N -1.444 118.465 119.914 -0.009 0.000 2.735 87 V HA 0.620 4.740 4.120 0.000 0.000 0.310 87 V C -0.123 175.963 176.094 -0.012 0.000 1.061 87 V CA -0.870 61.423 62.300 -0.011 0.000 0.913 87 V CB 2.065 33.881 31.823 -0.012 0.000 1.005 87 V HN 0.720 nan 8.190 nan 0.000 0.428 88 S N 2.528 118.221 115.700 -0.013 0.000 2.603 88 S HA 0.723 5.194 4.470 0.000 0.000 0.268 88 S C 0.350 174.939 174.600 -0.018 0.000 1.317 88 S CA 0.050 58.242 58.200 -0.014 0.000 1.012 88 S CB 1.124 64.316 63.200 -0.013 0.000 0.926 88 S HN 1.301 nan 8.310 nan 0.000 0.539 89 T N -0.729 113.813 114.554 -0.019 0.000 2.901 89 T HA 0.796 5.146 4.350 0.000 0.000 0.293 89 T C -0.735 173.951 174.700 -0.024 0.000 1.084 89 T CA -0.734 61.352 62.100 -0.024 0.000 1.008 89 T CB 1.212 70.066 68.868 -0.022 0.000 1.170 89 T HN 0.556 nan 8.240 nan 0.000 0.509 90 I N -0.348 120.205 120.570 -0.029 0.000 2.827 90 I HA 0.592 4.762 4.170 0.000 0.000 0.298 90 I C -1.699 174.399 176.117 -0.031 0.000 1.235 90 I CA -0.638 60.645 61.300 -0.027 0.000 1.021 90 I CB 2.240 40.223 38.000 -0.029 0.000 1.259 90 I HN 0.855 nan 8.210 nan 0.000 0.427 91 E N 7.285 127.469 120.200 -0.025 0.000 2.283 91 E HA 0.476 4.826 4.350 0.000 0.000 0.258 91 E C -1.488 175.099 176.600 -0.021 0.000 0.893 91 E CA -0.433 55.952 56.400 -0.025 0.000 0.798 91 E CB 2.138 31.825 29.700 -0.021 0.000 1.242 91 E HN 0.419 nan 8.360 nan 0.000 0.414 92 I N 2.409 122.965 120.570 -0.023 0.000 2.355 92 I HA 0.441 4.612 4.170 0.000 0.000 0.288 92 I C -0.104 176.003 176.117 -0.016 0.000 0.999 92 I CA -0.715 60.575 61.300 -0.018 0.000 1.163 92 I CB 1.644 39.633 38.000 -0.019 0.000 1.316 92 I HN 0.412 nan 8.210 nan 0.000 0.454 93 A N 8.422 131.235 122.820 -0.012 0.000 2.260 93 A HA 0.814 5.134 4.320 0.000 0.000 0.308 93 A C -0.330 177.250 177.584 -0.006 0.000 1.254 93 A CA -0.439 51.592 52.037 -0.009 0.000 0.874 93 A CB 0.332 19.328 19.000 -0.008 0.000 1.153 93 A HN 0.780 nan 8.150 nan 0.000 0.527 94 I N 0.455 121.022 120.570 -0.006 0.000 2.740 94 I HA 0.939 5.110 4.170 0.000 0.000 0.303 94 I C -0.246 175.870 176.117 -0.001 0.000 1.044 94 I CA -1.210 60.089 61.300 -0.003 0.000 1.064 94 I CB 2.260 40.258 38.000 -0.003 0.000 1.249 94 I HN 0.827 nan 8.210 nan 0.000 0.433 95 R N 2.271 122.772 120.500 0.002 0.000 2.764 95 R HA 0.528 4.868 4.340 0.000 0.000 0.270 95 R C -1.481 174.823 176.300 0.006 0.000 1.014 95 R CA -1.206 54.896 56.100 0.003 0.000 0.904 95 R CB 1.300 31.602 30.300 0.002 0.000 1.236 95 R HN 0.524 nan 8.270 nan 0.000 0.466 96 K N 1.979 122.384 120.400 0.007 0.000 2.412 96 K HA 0.046 4.367 4.320 0.000 0.000 0.284 96 K C 0.095 176.701 176.600 0.009 0.000 1.046 96 K CA -0.007 56.286 56.287 0.010 0.000 0.999 96 K CB 0.873 33.379 32.500 0.010 0.000 0.941 96 K HN 0.385 nan 8.250 nan 0.000 0.474 97 K N 0.000 120.407 120.400 0.011 0.000 2.780 97 K HA 0.000 4.320 4.320 0.000 0.000 0.191 97 K CA 0.000 56.293 56.287 0.010 0.000 0.838 97 K CB 0.000 32.507 32.500 0.011 0.000 1.064 97 K HN 0.000 nan 8.250 nan 0.000 0.543