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 3oto_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.302 177.300 0.003 0.000 0.000 16 P CA 0.000 63.102 63.100 0.003 0.000 0.000 16 P CB 0.000 31.702 31.700 0.004 0.000 0.000 17 S N 1.992 117.693 115.700 0.002 0.000 3.367 17 S HA -0.121 4.349 4.470 -0.000 0.000 0.479 17 S C -0.198 174.403 174.600 0.002 0.000 0.735 17 S CA 0.618 58.820 58.200 0.002 0.000 1.365 17 S CB -0.640 62.563 63.200 0.004 0.000 1.037 17 S HN 0.576 nan 8.310 nan 0.000 0.752 18 R N 2.501 123.000 120.500 -0.001 0.000 2.774 18 R HA 0.742 5.082 4.340 -0.000 0.000 0.272 18 R C 0.073 176.369 176.300 -0.005 0.000 1.000 18 R CA -0.861 55.238 56.100 -0.001 0.000 0.906 18 R CB 1.904 32.204 30.300 -0.000 0.000 1.227 18 R HN 0.694 nan 8.270 nan 0.000 0.468 19 K N -0.483 119.913 120.400 -0.006 0.000 4.340 19 K HA 0.360 4.680 4.320 -0.000 0.000 0.585 19 K C -1.501 175.092 176.600 -0.012 0.000 0.885 19 K CA -0.256 56.024 56.287 -0.012 0.000 0.862 19 K CB 0.460 32.950 32.500 -0.017 0.000 1.669 19 K HN 0.620 nan 8.250 nan 0.000 0.748 20 A N 1.557 124.365 122.820 -0.020 0.000 2.279 20 A HA 0.629 4.949 4.320 -0.000 0.000 0.303 20 A C -0.666 176.904 177.584 -0.024 0.000 1.108 20 A CA -0.248 51.777 52.037 -0.021 0.000 0.830 20 A CB 0.516 19.499 19.000 -0.029 0.000 1.106 20 A HN 0.329 nan 8.150 nan 0.000 0.493 21 K N 1.250 121.642 120.400 -0.014 0.000 2.172 21 K HA 0.294 4.614 4.320 -0.000 0.000 0.276 21 K C 1.120 177.698 176.600 -0.036 0.000 1.013 21 K CA -0.512 55.771 56.287 -0.006 0.000 0.913 21 K CB 1.280 33.796 32.500 0.027 0.000 1.055 21 K HN 0.364 nan 8.250 nan 0.000 0.461 22 V N 2.512 122.375 119.914 -0.084 0.000 2.794 22 V HA -0.269 3.851 4.120 -0.000 0.000 0.260 22 V C 2.302 178.316 176.094 -0.133 0.000 1.103 22 V CA 1.730 63.891 62.300 -0.233 0.000 1.125 22 V CB -0.631 30.853 31.823 -0.566 0.000 0.702 22 V HN 0.749 nan 8.190 nan 0.000 0.494 23 K N 0.721 121.146 120.400 0.041 0.000 2.025 23 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 23 K C 2.106 178.759 176.600 0.088 0.000 1.049 23 K CA 1.445 57.819 56.287 0.146 0.000 0.933 23 K CB -0.274 32.330 32.500 0.173 0.000 0.714 23 K HN 0.459 nan 8.250 nan 0.000 0.438 24 A N 0.150 122.994 122.820 0.041 0.000 2.206 24 A HA -0.018 4.302 4.320 -0.000 0.000 0.211 24 A C 1.616 179.201 177.584 0.002 0.000 1.158 24 A CA 1.229 53.284 52.037 0.029 0.000 0.761 24 A CB -0.274 18.738 19.000 0.019 0.000 0.801 24 A HN 0.365 nan 8.150 nan 0.000 0.473 25 T N -0.260 114.275 114.554 -0.032 0.000 3.113 25 T HA 0.296 4.646 4.350 -0.000 0.000 0.256 25 T C 0.140 174.804 174.700 -0.061 0.000 1.131 25 T CA 0.447 62.511 62.100 -0.060 0.000 1.074 25 T CB -0.204 68.599 68.868 -0.108 0.000 0.944 25 T HN 0.144 nan 8.240 nan 0.000 0.516 26 L N -0.442 120.760 121.223 -0.035 0.000 2.256 26 L HA 0.801 5.141 4.340 -0.000 0.000 0.261 26 L C 0.899 177.811 176.870 0.071 0.000 1.022 26 L CA -0.718 54.109 54.840 -0.021 0.000 0.828 26 L CB 0.863 42.857 42.059 -0.109 0.000 1.374 26 L HN 0.112 nan 8.230 nan 0.000 0.436 27 G N -1.083 107.782 108.800 0.109 0.000 3.247 27 G HA2 0.337 4.297 3.960 -0.000 0.000 0.163 27 G HA3 0.337 4.297 3.960 -0.000 0.000 0.163 27 G C -0.765 174.251 174.900 0.193 0.000 1.206 27 G CA -0.221 44.953 45.100 0.124 0.000 0.918 27 G HN 0.456 nan 8.290 nan 0.000 0.625 28 E N 0.448 120.725 120.200 0.128 0.000 2.168 28 E HA 0.306 4.656 4.350 -0.000 0.000 0.254 28 E C -0.884 175.816 176.600 0.166 0.000 1.228 28 E CA -0.198 56.263 56.400 0.103 0.000 0.956 28 E CB -0.781 28.950 29.700 0.052 0.000 1.031 28 E HN 0.320 nan 8.360 nan 0.000 0.441 29 F N 2.322 122.283 119.950 0.017 0.000 2.565 29 F HA 0.461 4.988 4.527 -0.000 0.000 0.313 29 F C -0.749 175.053 175.800 0.003 0.000 1.091 29 F CA -1.521 56.490 58.000 0.018 0.000 0.915 29 F CB 1.378 40.406 39.000 0.045 0.000 1.208 29 F HN 0.050 nan 8.300 nan 0.000 0.453 30 D N 4.307 124.639 120.400 -0.113 0.000 2.343 30 D HA 0.099 4.739 4.640 -0.000 0.000 0.255 30 D C 0.321 176.447 176.300 -0.290 0.000 1.187 30 D CA 0.145 54.008 54.000 -0.228 0.000 0.875 30 D CB 1.273 42.034 40.800 -0.064 0.000 1.136 30 D HN 0.875 nan 8.370 nan 0.000 0.469 31 L N 4.095 125.042 121.223 -0.461 0.000 2.627 31 L HA 0.162 4.502 4.340 -0.000 0.000 0.232 31 L C 1.752 178.566 176.870 -0.094 0.000 1.150 31 L CA 0.152 54.820 54.840 -0.287 0.000 0.917 31 L CB 0.061 41.904 42.059 -0.360 0.000 1.104 31 L HN 0.386 nan 8.230 nan 0.000 0.445 32 R N -1.258 119.200 120.500 -0.071 0.000 2.435 32 R HA 0.031 4.371 4.340 -0.000 0.000 0.221 32 R C 0.249 176.536 176.300 -0.021 0.000 0.885 32 R CA -0.279 55.802 56.100 -0.031 0.000 1.018 32 R CB 0.616 30.890 30.300 -0.043 0.000 1.259 32 R HN 0.083 nan 8.270 nan 0.000 0.597 33 D N 1.208 121.572 120.400 -0.061 0.000 2.346 33 D HA -0.098 4.542 4.640 -0.000 0.000 0.267 33 D C 0.407 176.631 176.300 -0.128 0.000 1.320 33 D CA 0.012 53.906 54.000 -0.176 0.000 0.951 33 D CB 0.473 41.198 40.800 -0.126 0.000 1.079 33 D HN 0.291 nan 8.370 nan 0.000 0.509 34 Y N 2.241 122.548 120.300 0.011 0.000 2.619 34 Y HA 0.162 4.712 4.550 -0.000 0.000 0.308 34 Y C 1.417 177.323 175.900 0.009 0.000 1.192 34 Y CA 0.052 58.154 58.100 0.004 0.000 1.319 34 Y CB -0.133 38.323 38.460 -0.007 0.000 1.030 34 Y HN 0.225 nan 8.280 nan 0.000 0.517 35 R N -0.240 120.194 120.500 -0.110 0.000 2.419 35 R HA 0.088 4.428 4.340 -0.000 0.000 0.235 35 R C 0.172 176.467 176.300 -0.008 0.000 0.899 35 R CA 0.056 56.142 56.100 -0.024 0.000 1.048 35 R CB 0.124 30.355 30.300 -0.115 0.000 1.182 35 R HN 0.211 nan 8.270 nan 0.000 0.544 36 N N 1.221 119.915 118.700 -0.010 0.000 3.243 36 N HA 0.015 4.755 4.740 -0.000 0.000 0.310 36 N C 1.060 176.588 175.510 0.030 0.000 1.313 36 N CA -0.129 52.930 53.050 0.015 0.000 1.204 36 N CB 0.304 38.813 38.487 0.036 0.000 1.483 36 N HN -0.108 nan 8.380 nan 0.000 0.553 37 V N 0.685 120.617 119.914 0.030 0.000 2.311 37 V HA -0.385 3.735 4.120 -0.000 0.000 0.256 37 V C 2.213 178.318 176.094 0.018 0.000 1.077 37 V CA 2.014 64.332 62.300 0.030 0.000 1.067 37 V CB -0.541 31.297 31.823 0.026 0.000 0.659 37 V HN 0.695 nan 8.190 nan 0.000 0.451 38 E N 0.017 120.222 120.200 0.008 0.000 2.219 38 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 38 E C 2.187 178.772 176.600 -0.024 0.000 0.998 38 E CA 1.777 58.172 56.400 -0.008 0.000 0.818 38 E CB -0.742 28.953 29.700 -0.008 0.000 0.741 38 E HN 0.573 nan 8.360 nan 0.000 0.477 39 V N 0.794 120.700 119.914 -0.015 0.000 2.690 39 V HA -0.028 4.092 4.120 -0.000 0.000 0.240 39 V C 2.256 178.371 176.094 0.035 0.000 1.078 39 V CA 0.296 62.566 62.300 -0.050 0.000 1.102 39 V CB -0.166 31.597 31.823 -0.100 0.000 0.800 39 V HN 0.148 nan 8.190 nan 0.000 0.479 40 L N 1.302 122.588 121.223 0.105 0.000 2.042 40 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 40 L C 2.697 179.687 176.870 0.199 0.000 1.076 40 L CA 2.607 57.577 54.840 0.216 0.000 0.749 40 L CB -1.313 40.814 42.059 0.113 0.000 0.893 40 L HN 0.499 nan 8.230 nan 0.000 0.432 41 K N 0.242 120.685 120.400 0.072 0.000 2.107 41 K HA -0.234 4.086 4.320 -0.000 0.000 0.211 41 K C 2.076 178.670 176.600 -0.010 0.000 1.049 41 K CA 1.440 57.743 56.287 0.027 0.000 0.927 41 K CB -0.513 31.985 32.500 -0.004 0.000 0.714 41 K HN 0.212 nan 8.250 nan 0.000 0.452 42 R N 0.242 120.686 120.500 -0.094 0.000 2.170 42 R HA -0.127 4.213 4.340 -0.000 0.000 0.242 42 R C 1.546 177.628 176.300 -0.363 0.000 1.145 42 R CA 1.307 57.236 56.100 -0.284 0.000 0.984 42 R CB -0.538 29.465 30.300 -0.494 0.000 0.869 42 R HN 0.369 nan 8.270 nan 0.000 0.455 43 F N 0.454 120.370 119.950 -0.058 0.000 2.664 43 F HA 0.246 4.773 4.527 0.000 0.000 0.301 43 F C 0.704 176.490 175.800 -0.024 0.000 1.126 43 F CA -0.022 57.956 58.000 -0.036 0.000 1.373 43 F CB 0.203 39.188 39.000 -0.025 0.000 1.042 43 F HN -0.204 nan 8.300 nan 0.000 0.535 44 L N -0.796 120.474 121.223 0.080 0.000 2.342 44 L HA 0.475 4.815 4.340 -0.000 0.000 0.271 44 L C 0.651 177.529 176.870 0.013 0.000 1.008 44 L CA -0.962 53.907 54.840 0.049 0.000 0.818 44 L CB 1.846 43.926 42.059 0.036 0.000 1.296 44 L HN -0.005 nan 8.230 nan 0.000 0.427 45 S N 0.533 116.242 115.700 0.016 0.000 2.549 45 S HA 0.150 4.620 4.470 -0.000 0.000 0.260 45 S C 0.866 175.467 174.600 0.001 0.000 1.217 45 S CA -0.355 57.847 58.200 0.004 0.000 1.001 45 S CB 0.587 63.794 63.200 0.011 0.000 1.059 45 S HN 0.632 nan 8.310 nan 0.000 0.537 46 E N 1.222 121.422 120.200 0.000 0.000 2.031 46 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 46 E C 0.811 177.416 176.600 0.009 0.000 0.994 46 E CA 1.541 57.941 56.400 0.001 0.000 0.800 46 E CB -0.913 28.788 29.700 0.001 0.000 0.752 46 E HN 0.769 nan 8.360 nan 0.000 0.447 47 T N -1.038 113.525 114.554 0.014 0.000 2.802 47 T HA 0.224 4.574 4.350 -0.000 0.000 0.305 47 T C 1.426 176.141 174.700 0.025 0.000 1.053 47 T CA -0.058 62.056 62.100 0.023 0.000 1.058 47 T CB 1.026 69.909 68.868 0.026 0.000 0.988 47 T HN 0.258 nan 8.240 nan 0.000 0.539 48 G N 0.014 108.835 108.800 0.035 0.000 2.509 48 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.218 48 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.218 48 G C 0.422 175.337 174.900 0.025 0.000 1.124 48 G CA 0.045 45.163 45.100 0.030 0.000 0.776 48 G HN 0.662 nan 8.290 nan 0.000 0.547 49 K N 0.313 120.733 120.400 0.033 0.000 2.578 49 K HA -0.019 4.301 4.320 -0.000 0.000 0.279 49 K C 0.080 176.700 176.600 0.033 0.000 0.983 49 K CA 0.231 56.538 56.287 0.032 0.000 1.078 49 K CB 0.741 33.260 32.500 0.032 0.000 0.852 49 K HN 0.137 nan 8.250 nan 0.000 0.490 50 I N 4.421 125.011 120.570 0.033 0.000 2.416 50 I HA 0.006 4.176 4.170 -0.000 0.000 0.288 50 I C 0.615 176.766 176.117 0.058 0.000 1.051 50 I CA -0.378 60.950 61.300 0.046 0.000 1.375 50 I CB 0.437 38.456 38.000 0.030 0.000 1.407 50 I HN 0.342 nan 8.210 nan 0.000 0.516 51 L N 8.373 129.649 121.223 0.088 0.000 2.485 51 L HA 0.153 4.493 4.340 -0.000 0.000 0.275 51 L C -2.031 174.886 176.870 0.080 0.000 1.207 51 L CA -1.535 53.355 54.840 0.084 0.000 0.855 51 L CB -0.174 41.949 42.059 0.106 0.000 1.114 51 L HN 0.299 nan 8.230 nan 0.000 0.485 52 P HA 0.062 nan 4.420 nan 0.000 0.269 52 P C 0.370 177.705 177.300 0.059 0.000 1.209 52 P CA -0.361 62.768 63.100 0.048 0.000 0.776 52 P CB 0.516 32.238 31.700 0.035 0.000 0.876 53 R N 2.569 123.099 120.500 0.050 0.000 2.096 53 R HA -0.197 4.143 4.340 -0.000 0.000 0.240 53 R C 1.694 178.027 176.300 0.055 0.000 1.139 53 R CA 1.766 57.898 56.100 0.055 0.000 0.952 53 R CB -0.505 29.817 30.300 0.038 0.000 0.854 53 R HN 0.569 nan 8.270 nan 0.000 0.436 54 R N 0.197 120.722 120.500 0.041 0.000 2.395 54 R HA 0.010 4.350 4.340 -0.000 0.000 0.202 54 R C 1.339 177.660 176.300 0.035 0.000 1.088 54 R CA 0.754 56.875 56.100 0.034 0.000 1.090 54 R CB 0.003 30.318 30.300 0.025 0.000 0.876 54 R HN 0.030 nan 8.270 nan 0.000 0.477 55 R N -0.709 119.821 120.500 0.049 0.000 2.663 55 R HA 0.018 4.358 4.340 -0.000 0.000 0.199 55 R C 1.720 178.058 176.300 0.063 0.000 0.870 55 R CA 1.280 57.405 56.100 0.040 0.000 1.040 55 R CB -0.158 30.159 30.300 0.029 0.000 1.524 55 R HN 0.341 nan 8.270 nan 0.000 0.643 56 T N -1.006 113.626 114.554 0.129 0.000 3.160 56 T HA 0.030 4.380 4.350 -0.000 0.000 0.257 56 T C 1.390 176.217 174.700 0.213 0.000 1.147 56 T CA 1.085 63.338 62.100 0.256 0.000 1.064 56 T CB -0.140 68.964 68.868 0.393 0.000 0.949 56 T HN 0.439 nan 8.240 nan 0.000 0.526 57 G N 1.175 110.047 108.800 0.121 0.000 2.280 57 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.282 57 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.282 57 G C 0.153 175.113 174.900 0.100 0.000 1.000 57 G CA 0.976 46.132 45.100 0.093 0.000 0.751 57 G HN 0.654 nan 8.290 nan 0.000 0.515 58 L N 0.102 121.393 121.223 0.114 0.000 2.482 58 L HA 0.555 4.895 4.340 -0.000 0.000 0.242 58 L C 1.376 178.275 176.870 0.049 0.000 1.210 58 L CA -0.053 54.840 54.840 0.087 0.000 0.819 58 L CB 0.710 42.813 42.059 0.073 0.000 1.203 58 L HN 0.362 nan 8.230 nan 0.000 0.495 59 S N -1.297 114.420 115.700 0.029 0.000 2.651 59 S HA 0.386 4.856 4.470 -0.000 0.000 0.291 59 S C 0.938 175.542 174.600 0.007 0.000 1.141 59 S CA -0.317 57.893 58.200 0.016 0.000 1.027 59 S CB 1.385 64.590 63.200 0.008 0.000 1.043 59 S HN 0.792 nan 8.310 nan 0.000 0.530 60 G N 1.630 110.433 108.800 0.005 0.000 2.732 60 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.222 60 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.222 60 G C 1.207 176.103 174.900 -0.006 0.000 1.203 60 G CA 1.629 46.729 45.100 0.001 0.000 0.780 60 G HN 0.820 nan 8.290 nan 0.000 0.621 61 K N 0.348 120.742 120.400 -0.011 0.000 2.025 61 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 61 K C 2.522 179.105 176.600 -0.029 0.000 1.049 61 K CA 1.483 57.758 56.287 -0.019 0.000 0.933 61 K CB -0.184 32.304 32.500 -0.020 0.000 0.714 61 K HN 0.527 nan 8.250 nan 0.000 0.438 62 E N 0.335 120.518 120.200 -0.029 0.000 2.021 62 E HA -0.312 4.038 4.350 -0.000 0.000 0.200 62 E C 2.142 178.712 176.600 -0.050 0.000 1.015 62 E CA 1.804 58.178 56.400 -0.044 0.000 0.824 62 E CB -0.152 29.532 29.700 -0.027 0.000 0.762 62 E HN 0.261 nan 8.360 nan 0.000 0.454 63 Q N 1.240 121.022 119.800 -0.030 0.000 2.096 63 Q HA -0.259 4.081 4.340 -0.000 0.000 0.208 63 Q C 2.025 178.002 176.000 -0.039 0.000 0.993 63 Q CA 2.234 58.018 55.803 -0.033 0.000 0.862 63 Q CB -0.246 28.490 28.738 -0.003 0.000 0.915 63 Q HN 0.130 nan 8.270 nan 0.000 0.416 64 R N -0.673 119.811 120.500 -0.028 0.000 2.193 64 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 64 R C 1.645 177.926 176.300 -0.032 0.000 1.110 64 R CA 1.389 57.475 56.100 -0.024 0.000 0.988 64 R CB -0.102 30.188 30.300 -0.017 0.000 0.871 64 R HN 0.376 nan 8.270 nan 0.000 0.458 65 I N 0.359 120.903 120.570 -0.044 0.000 2.429 65 I HA -0.161 4.009 4.170 -0.000 0.000 0.247 65 I C 2.265 178.348 176.117 -0.057 0.000 1.099 65 I CA 0.588 61.861 61.300 -0.047 0.000 1.422 65 I CB -0.887 37.078 38.000 -0.058 0.000 1.112 65 I HN 0.297 nan 8.210 nan 0.000 0.430 66 L N 1.412 122.582 121.223 -0.090 0.000 2.187 66 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 66 L C 2.639 179.455 176.870 -0.091 0.000 1.100 66 L CA 1.552 56.313 54.840 -0.131 0.000 0.765 66 L CB -0.229 41.676 42.059 -0.257 0.000 0.904 66 L HN 0.185 nan 8.230 nan 0.000 0.437 67 A N 0.361 123.144 122.820 -0.062 0.000 1.834 67 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 67 A C 2.320 179.884 177.584 -0.033 0.000 1.203 67 A CA 2.182 54.196 52.037 -0.039 0.000 0.621 67 A CB -0.682 18.303 19.000 -0.025 0.000 0.841 67 A HN 0.451 nan 8.150 nan 0.000 0.446 68 K N -0.783 119.602 120.400 -0.025 0.000 2.103 68 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 68 K C 2.277 178.872 176.600 -0.008 0.000 1.048 68 K CA 1.866 58.143 56.287 -0.017 0.000 0.930 68 K CB -0.454 32.040 32.500 -0.011 0.000 0.716 68 K HN 0.811 nan 8.250 nan 0.000 0.444 69 T N -0.166 114.390 114.554 0.004 0.000 2.788 69 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 69 T C 1.972 176.696 174.700 0.039 0.000 1.044 69 T CA 0.921 63.049 62.100 0.047 0.000 1.139 69 T CB -0.356 68.535 68.868 0.037 0.000 0.867 69 T HN 0.076 nan 8.240 nan 0.000 0.454 70 I N 1.553 122.119 120.570 -0.008 0.000 2.072 70 I HA -0.182 3.988 4.170 -0.000 0.000 0.235 70 I C 2.801 178.878 176.117 -0.066 0.000 1.058 70 I CA 1.720 63.004 61.300 -0.027 0.000 1.320 70 I CB -0.318 37.656 38.000 -0.042 0.000 1.047 70 I HN 0.243 nan 8.210 nan 0.000 0.397 71 K N 0.394 120.743 120.400 -0.085 0.000 2.228 71 K HA -0.241 4.079 4.320 -0.000 0.000 0.205 71 K C 2.144 178.677 176.600 -0.112 0.000 1.045 71 K CA 1.368 57.580 56.287 -0.126 0.000 0.931 71 K CB -0.289 32.168 32.500 -0.072 0.000 0.727 71 K HN 0.347 nan 8.250 nan 0.000 0.458 72 R N 0.478 120.933 120.500 -0.075 0.000 2.062 72 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 72 R C 2.538 178.783 176.300 -0.091 0.000 1.136 72 R CA 1.323 57.360 56.100 -0.105 0.000 0.948 72 R CB -0.480 29.736 30.300 -0.141 0.000 0.845 72 R HN 0.222 nan 8.270 nan 0.000 0.430 73 A N 1.275 124.083 122.820 -0.021 0.000 1.940 73 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 73 A C 2.046 179.593 177.584 -0.062 0.000 1.176 73 A CA 1.326 53.369 52.037 0.010 0.000 0.631 73 A CB -0.474 18.555 19.000 0.048 0.000 0.814 73 A HN 0.235 nan 8.150 nan 0.000 0.446 74 R N -1.010 119.390 120.500 -0.167 0.000 2.249 74 R HA -0.019 4.321 4.340 -0.000 0.000 0.230 74 R C 1.464 177.645 176.300 -0.198 0.000 1.121 74 R CA 1.251 57.131 56.100 -0.367 0.000 0.997 74 R CB -0.295 29.553 30.300 -0.753 0.000 0.867 74 R HN 0.631 nan 8.270 nan 0.000 0.465 75 I N -0.350 120.185 120.570 -0.058 0.000 3.081 75 I HA -0.102 4.068 4.170 -0.000 0.000 0.274 75 I C 1.362 177.508 176.117 0.048 0.000 1.178 75 I CA 0.338 61.678 61.300 0.067 0.000 1.460 75 I CB 0.251 38.274 38.000 0.039 0.000 1.137 75 I HN 0.061 nan 8.210 nan 0.000 0.443 76 L N 1.179 122.406 121.223 0.007 0.000 2.650 76 L HA 0.150 4.490 4.340 -0.000 0.000 0.235 76 L C 1.295 178.190 176.870 0.043 0.000 1.149 76 L CA 0.381 55.233 54.840 0.021 0.000 0.887 76 L CB -0.935 41.137 42.059 0.021 0.000 1.021 76 L HN 0.468 nan 8.230 nan 0.000 0.441 77 G N 0.726 109.559 108.800 0.055 0.000 2.249 77 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.273 77 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.273 77 G C 0.615 175.542 174.900 0.046 0.000 1.036 77 G CA 0.369 45.511 45.100 0.069 0.000 0.824 77 G HN 0.438 nan 8.290 nan 0.000 0.504 78 L N -1.652 119.589 121.223 0.031 0.000 2.616 78 L HA 0.497 4.837 4.340 -0.000 0.000 0.229 78 L C 1.054 177.934 176.870 0.016 0.000 1.110 78 L CA 0.277 55.136 54.840 0.032 0.000 0.884 78 L CB 0.257 42.345 42.059 0.049 0.000 1.115 78 L HN 0.247 nan 8.230 nan 0.000 0.481 79 L N 0.334 121.551 121.223 -0.010 0.000 2.445 79 L HA 0.471 4.811 4.340 -0.000 0.000 0.262 79 L C -2.514 174.323 176.870 -0.056 0.000 0.974 79 L CA -1.719 53.100 54.840 -0.034 0.000 0.822 79 L CB 2.918 44.942 42.059 -0.058 0.000 1.339 79 L HN -0.247 nan 8.230 nan 0.000 0.409 80 P HA 0.154 nan 4.420 nan 0.000 0.280 80 P C 0.268 177.565 177.300 -0.005 0.000 1.244 80 P CA -0.177 62.944 63.100 0.036 0.000 0.784 80 P CB 0.798 32.526 31.700 0.046 0.000 0.913 81 F N 0.673 120.632 119.950 0.015 0.000 2.186 81 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 81 F C 1.712 177.520 175.800 0.014 0.000 1.090 81 F CA 1.579 59.587 58.000 0.014 0.000 1.307 81 F CB 0.071 39.077 39.000 0.010 0.000 1.019 81 F HN 0.299 nan 8.300 nan 0.000 0.489 82 T N -1.018 113.657 114.554 0.201 0.000 2.885 82 T HA 0.358 4.708 4.350 -0.000 0.000 0.322 82 T C -1.237 173.510 174.700 0.079 0.000 1.387 82 T CA -0.811 61.358 62.100 0.115 0.000 1.041 82 T CB 1.399 70.331 68.868 0.106 0.000 1.287 82 T HN -0.186 nan 8.240 nan 0.000 0.491 83 E N 1.403 121.635 120.200 0.053 0.000 2.423 83 E HA 0.544 4.894 4.350 -0.000 0.000 0.269 83 E C -0.947 175.670 176.600 0.029 0.000 0.948 83 E CA -0.832 55.591 56.400 0.038 0.000 0.802 83 E CB 1.924 31.641 29.700 0.029 0.000 1.339 83 E HN 0.608 nan 8.360 nan 0.000 0.445 84 K N 0.466 120.879 120.400 0.022 0.000 2.118 84 K HA 0.457 4.777 4.320 -0.000 0.000 0.254 84 K C -0.357 176.250 176.600 0.013 0.000 0.961 84 K CA -0.885 55.411 56.287 0.016 0.000 0.876 84 K CB 1.027 33.535 32.500 0.014 0.000 1.077 84 K HN 0.102 nan 8.250 nan 0.000 0.440 85 L N 2.960 124.189 121.223 0.011 0.000 2.268 85 L HA 0.199 4.539 4.340 -0.000 0.000 0.289 85 L C -0.890 175.983 176.870 0.005 0.000 1.064 85 L CA -0.343 54.502 54.840 0.008 0.000 0.824 85 L CB 0.736 42.800 42.059 0.008 0.000 1.202 85 L HN 0.376 nan 8.230 nan 0.000 0.433 86 V N 6.310 126.226 119.914 0.004 0.000 2.811 86 V HA 0.335 4.455 4.120 -0.000 0.000 0.302 86 V C 0.461 176.556 176.094 0.001 0.000 1.063 86 V CA -0.537 61.765 62.300 0.002 0.000 1.088 86 V CB 0.466 32.290 31.823 0.001 0.000 0.982 86 V HN 0.846 nan 8.190 nan 0.000 0.485 87 R N 1.094 121.594 120.500 0.001 0.000 2.331 87 R HA -0.165 4.175 4.340 -0.000 0.000 0.335 87 R C -0.480 175.821 176.300 0.001 0.000 1.089 87 R CA 0.308 56.408 56.100 0.000 0.000 0.921 87 R CB -0.783 29.517 30.300 -0.001 0.000 2.657 87 R HN 0.742 nan 8.270 nan 0.000 0.496 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543