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 3nqu_1_B DATA FIRST_RESID 25 DATA SEQUENCE NIQGITKPAI RRLARRGGVK RISGLIYEET RGVLKVFLEN VIRDAVTYTE DATA SEQUENCE HAKRKTVTAM DVVYALK 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.518 175.510 0.013 0.000 1.280 25 N CA 0.000 53.058 53.050 0.013 0.000 0.885 25 N CB 0.000 38.493 38.487 0.010 0.000 1.341 26 I N 1.375 121.955 120.570 0.016 0.000 2.439 26 I HA 0.045 4.215 4.170 -0.001 0.000 0.251 26 I C 1.410 177.535 176.117 0.014 0.000 1.139 26 I CA 1.455 62.767 61.300 0.019 0.000 1.438 26 I CB -0.199 37.816 38.000 0.025 0.000 1.085 26 I HN 0.555 nan 8.210 nan 0.000 0.427 27 Q N 0.074 119.879 119.800 0.008 0.000 2.515 27 Q HA 0.074 4.414 4.340 -0.001 0.000 0.212 27 Q C 1.949 177.943 176.000 -0.010 0.000 0.970 27 Q CA 0.945 56.747 55.803 -0.002 0.000 0.941 27 Q CB -0.638 28.098 28.738 -0.004 0.000 0.998 27 Q HN 0.590 nan 8.270 nan 0.000 0.518 28 G N 0.202 109.000 108.800 -0.004 0.000 2.920 28 G HA2 0.034 3.994 3.960 -0.001 0.000 0.208 28 G HA3 0.034 3.994 3.960 -0.001 0.000 0.208 28 G C 0.549 175.444 174.900 -0.008 0.000 1.159 28 G CA -0.188 44.908 45.100 -0.007 0.000 0.784 28 G HN 0.123 nan 8.290 nan 0.000 0.535 29 I N 2.891 123.458 120.570 -0.004 0.000 2.301 29 I HA 0.213 4.382 4.170 -0.001 0.000 0.292 29 I C 0.731 176.835 176.117 -0.022 0.000 1.046 29 I CA -0.780 60.518 61.300 -0.003 0.000 1.282 29 I CB 0.021 38.028 38.000 0.012 0.000 1.409 29 I HN -0.029 nan 8.210 nan 0.000 0.484 30 T N 2.933 117.466 114.554 -0.036 0.000 2.922 30 T HA 0.369 4.718 4.350 -0.001 0.000 0.285 30 T C 1.198 175.825 174.700 -0.123 0.000 1.005 30 T CA -0.785 61.267 62.100 -0.080 0.000 1.061 30 T CB 1.910 70.738 68.868 -0.067 0.000 1.007 30 T HN 0.502 nan 8.240 nan 0.000 0.502 31 K N 1.454 121.686 120.400 -0.281 0.000 2.032 31 K HA -0.151 4.169 4.320 -0.001 0.000 0.218 31 K C -0.791 175.697 176.600 -0.186 0.000 1.054 31 K CA 1.902 57.862 56.287 -0.545 0.000 0.941 31 K CB -1.592 30.386 32.500 -0.870 0.000 0.720 31 K HN 0.489 nan 8.250 nan 0.000 0.449 32 P HA -0.175 nan 4.420 nan 0.000 0.215 32 P C 1.166 178.472 177.300 0.011 0.000 1.153 32 P CA 1.819 64.904 63.100 -0.026 0.000 0.853 32 P CB -0.069 31.611 31.700 -0.032 0.000 0.788 33 A N -0.618 122.201 122.820 -0.002 0.000 1.940 33 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 33 A C 2.200 179.809 177.584 0.041 0.000 1.176 33 A CA 1.531 53.576 52.037 0.013 0.000 0.631 33 A CB -1.674 17.328 19.000 0.002 0.000 0.814 33 A HN 0.141 nan 8.150 nan 0.000 0.446 34 I N -1.012 119.606 120.570 0.081 0.000 2.394 34 I HA -0.242 3.928 4.170 -0.001 0.000 0.251 34 I C 2.700 178.895 176.117 0.131 0.000 1.136 34 I CA 1.158 62.539 61.300 0.135 0.000 1.425 34 I CB -0.281 37.880 38.000 0.269 0.000 1.079 34 I HN 0.293 nan 8.210 nan 0.000 0.425 35 R N 0.384 120.977 120.500 0.156 0.000 2.093 35 R HA -0.008 4.331 4.340 -0.001 0.000 0.224 35 R C 2.419 178.751 176.300 0.053 0.000 1.101 35 R CA 0.712 56.880 56.100 0.113 0.000 0.979 35 R CB -0.196 30.183 30.300 0.133 0.000 0.877 35 R HN 0.347 nan 8.270 nan 0.000 0.441 36 R N 0.777 121.302 120.500 0.042 0.000 2.073 36 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 36 R C 2.370 178.677 176.300 0.012 0.000 1.134 36 R CA 1.267 57.379 56.100 0.021 0.000 0.952 36 R CB -0.550 29.758 30.300 0.015 0.000 0.850 36 R HN 0.155 nan 8.270 nan 0.000 0.433 37 L N 0.426 121.656 121.223 0.012 0.000 2.013 37 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 37 L C 2.747 179.614 176.870 -0.006 0.000 1.073 37 L CA 1.582 56.421 54.840 -0.002 0.000 0.753 37 L CB -0.624 41.432 42.059 -0.006 0.000 0.890 37 L HN 0.263 nan 8.230 nan 0.000 0.432 38 A N -0.579 122.242 122.820 0.002 0.000 1.902 38 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 38 A C 2.396 179.975 177.584 -0.008 0.000 1.181 38 A CA 1.201 53.233 52.037 -0.009 0.000 0.623 38 A CB -0.373 18.618 19.000 -0.015 0.000 0.818 38 A HN 0.231 nan 8.150 nan 0.000 0.443 39 R N -0.518 119.983 120.500 0.001 0.000 2.073 39 R HA -0.081 4.259 4.340 -0.001 0.000 0.234 39 R C 2.287 178.585 176.300 -0.004 0.000 1.134 39 R CA 1.522 57.622 56.100 -0.000 0.000 0.952 39 R CB -0.713 29.590 30.300 0.006 0.000 0.850 39 R HN 0.589 nan 8.270 nan 0.000 0.433 40 R N -0.020 120.478 120.500 -0.004 0.000 2.120 40 R HA -0.084 4.255 4.340 -0.001 0.000 0.234 40 R C 1.906 178.200 176.300 -0.011 0.000 1.123 40 R CA 1.465 57.561 56.100 -0.007 0.000 0.975 40 R CB -0.378 29.917 30.300 -0.008 0.000 0.866 40 R HN 0.297 nan 8.270 nan 0.000 0.446 41 G N -1.393 107.399 108.800 -0.014 0.000 2.848 41 G HA2 0.069 4.029 3.960 -0.001 0.000 0.208 41 G HA3 0.069 4.029 3.960 -0.001 0.000 0.208 41 G C 0.852 175.743 174.900 -0.016 0.000 1.152 41 G CA 0.516 45.605 45.100 -0.018 0.000 0.789 41 G HN 0.530 nan 8.290 nan 0.000 0.531 42 G N -1.196 107.597 108.800 -0.012 0.000 2.176 42 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.253 42 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.253 42 G C 0.422 175.314 174.900 -0.013 0.000 0.979 42 G CA 0.141 45.235 45.100 -0.011 0.000 0.641 42 G HN 0.731 nan 8.290 nan 0.000 0.530 43 V N 0.949 120.853 119.914 -0.017 0.000 2.673 43 V HA 0.215 4.335 4.120 -0.001 0.000 0.303 43 V C 1.554 177.637 176.094 -0.017 0.000 1.046 43 V CA 1.278 63.565 62.300 -0.021 0.000 1.126 43 V CB 1.392 33.197 31.823 -0.030 0.000 0.934 43 V HN 0.403 nan 8.190 nan 0.000 0.487 44 K N 3.120 123.509 120.400 -0.018 0.000 2.216 44 K HA 0.279 4.598 4.320 -0.001 0.000 0.207 44 K C 0.903 177.495 176.600 -0.015 0.000 1.041 44 K CA 0.750 57.029 56.287 -0.013 0.000 0.966 44 K CB 0.235 32.729 32.500 -0.011 0.000 0.955 44 K HN 0.692 nan 8.250 nan 0.000 0.468 45 R N 1.664 122.151 120.500 -0.022 0.000 2.832 45 R HA 0.680 5.020 4.340 -0.001 0.000 0.271 45 R C -0.469 175.802 176.300 -0.049 0.000 0.996 45 R CA -0.680 55.403 56.100 -0.028 0.000 0.977 45 R CB 0.267 30.553 30.300 -0.022 0.000 1.168 45 R HN 0.405 nan 8.270 nan 0.000 0.482 46 I N -1.822 118.704 120.570 -0.072 0.000 2.865 46 I HA 0.699 4.869 4.170 -0.001 0.000 0.302 46 I C -0.025 176.005 176.117 -0.145 0.000 1.140 46 I CA -0.845 60.382 61.300 -0.122 0.000 1.021 46 I CB 2.663 40.550 38.000 -0.189 0.000 1.233 46 I HN 0.620 nan 8.210 nan 0.000 0.427 47 S N 3.073 118.682 115.700 -0.151 0.000 2.565 47 S HA 0.331 4.800 4.470 -0.001 0.000 0.276 47 S C 1.450 175.916 174.600 -0.225 0.000 1.326 47 S CA 0.345 58.463 58.200 -0.136 0.000 1.045 47 S CB 1.062 64.204 63.200 -0.096 0.000 0.918 47 S HN 1.051 nan 8.310 nan 0.000 0.505 48 G N 3.633 112.348 108.800 -0.142 0.000 2.626 48 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.224 48 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.224 48 G C 1.005 175.835 174.900 -0.116 0.000 1.095 48 G CA 1.256 46.295 45.100 -0.101 0.000 0.738 48 G HN 0.730 nan 8.290 nan 0.000 0.600 49 L N 0.342 121.499 121.223 -0.110 0.000 2.509 49 L HA 0.218 4.558 4.340 -0.001 0.000 0.222 49 L C 2.435 179.250 176.870 -0.091 0.000 1.123 49 L CA -0.371 54.435 54.840 -0.057 0.000 0.856 49 L CB -0.061 41.978 42.059 -0.032 0.000 0.985 49 L HN 0.052 nan 8.230 nan 0.000 0.456 50 I N -0.379 120.072 120.570 -0.199 0.000 2.151 50 I HA -0.340 3.830 4.170 -0.001 0.000 0.243 50 I C 2.541 178.581 176.117 -0.130 0.000 1.080 50 I CA 1.937 63.115 61.300 -0.202 0.000 1.339 50 I CB -0.855 36.970 38.000 -0.292 0.000 1.039 50 I HN 0.219 nan 8.210 nan 0.000 0.409 51 Y N 1.362 121.659 120.300 -0.005 0.000 2.002 51 Y HA -0.275 4.275 4.550 -0.001 0.000 0.268 51 Y C 2.753 178.651 175.900 -0.003 0.000 1.177 51 Y CA 1.490 59.587 58.100 -0.005 0.000 1.111 51 Y CB -1.116 37.341 38.460 -0.004 0.000 0.952 51 Y HN 0.212 nan 8.280 nan 0.000 0.491 52 E N -0.121 120.171 120.200 0.154 0.000 2.106 52 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 52 E C 2.187 178.818 176.600 0.051 0.000 0.984 52 E CA 1.146 57.597 56.400 0.086 0.000 0.806 52 E CB -0.175 29.565 29.700 0.066 0.000 0.750 52 E HN 0.475 nan 8.360 nan 0.000 0.458 53 E N 0.231 120.448 120.200 0.030 0.000 2.058 53 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 53 E C 1.939 178.549 176.600 0.017 0.000 0.997 53 E CA 1.917 58.325 56.400 0.012 0.000 0.801 53 E CB -0.219 29.474 29.700 -0.011 0.000 0.746 53 E HN 0.067 nan 8.360 nan 0.000 0.450 54 T N 0.109 114.677 114.554 0.023 0.000 2.821 54 T HA -0.071 4.278 4.350 -0.001 0.000 0.267 54 T C 1.771 176.489 174.700 0.030 0.000 1.046 54 T CA 1.227 63.339 62.100 0.021 0.000 1.139 54 T CB -0.189 68.697 68.868 0.030 0.000 0.871 54 T HN 0.165 nan 8.240 nan 0.000 0.454 55 R N 0.457 120.985 120.500 0.048 0.000 2.096 55 R HA -0.030 4.310 4.340 -0.001 0.000 0.235 55 R C 2.828 179.152 176.300 0.040 0.000 1.127 55 R CA 1.273 57.399 56.100 0.044 0.000 0.968 55 R CB -0.593 29.737 30.300 0.050 0.000 0.861 55 R HN 0.422 nan 8.270 nan 0.000 0.440 56 G N 0.283 109.105 108.800 0.037 0.000 2.404 56 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.215 56 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.215 56 G C 1.457 176.383 174.900 0.043 0.000 1.174 56 G CA 0.537 45.658 45.100 0.036 0.000 0.780 56 G HN 0.111 nan 8.290 nan 0.000 0.537 57 V N 0.686 120.621 119.914 0.036 0.000 2.255 57 V HA -0.163 3.957 4.120 -0.001 0.000 0.247 57 V C 2.732 178.865 176.094 0.064 0.000 1.051 57 V CA 1.888 64.212 62.300 0.040 0.000 1.018 57 V CB -0.471 31.358 31.823 0.010 0.000 0.641 57 V HN 0.355 nan 8.190 nan 0.000 0.445 58 L N 0.681 121.928 121.223 0.041 0.000 2.083 58 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 58 L C 2.640 179.585 176.870 0.126 0.000 1.083 58 L CA 2.774 57.653 54.840 0.065 0.000 0.752 58 L CB -0.858 41.212 42.059 0.019 0.000 0.899 58 L HN 0.351 nan 8.230 nan 0.000 0.433 59 K N -0.968 119.485 120.400 0.088 0.000 2.009 59 K HA -0.133 4.187 4.320 -0.001 0.000 0.210 59 K C 1.954 178.611 176.600 0.095 0.000 1.049 59 K CA 2.217 58.553 56.287 0.083 0.000 0.929 59 K CB -1.742 30.792 32.500 0.056 0.000 0.714 59 K HN 0.295 nan 8.250 nan 0.000 0.440 60 V N 0.165 120.134 119.914 0.092 0.000 2.231 60 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 60 V C 2.277 178.440 176.094 0.115 0.000 1.054 60 V CA 2.328 64.679 62.300 0.084 0.000 1.015 60 V CB -0.658 31.209 31.823 0.074 0.000 0.638 60 V HN 0.636 nan 8.190 nan 0.000 0.444 61 F N 0.198 120.152 119.950 0.007 0.000 2.065 61 F HA -0.234 4.292 4.527 -0.000 0.000 0.298 61 F C 2.171 177.977 175.800 0.010 0.000 1.112 61 F CA 1.905 59.909 58.000 0.006 0.000 1.212 61 F CB -0.274 38.729 39.000 0.006 0.000 0.975 61 F HN 0.016 nan 8.300 nan 0.000 0.476 62 L N 0.176 121.587 121.223 0.313 0.000 2.042 62 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 62 L C 2.352 179.216 176.870 -0.009 0.000 1.076 62 L CA 1.912 56.835 54.840 0.139 0.000 0.749 62 L CB -0.830 41.334 42.059 0.176 0.000 0.893 62 L HN 0.256 nan 8.230 nan 0.000 0.432 63 E N -0.303 119.904 120.200 0.010 0.000 2.204 63 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 63 E C 1.873 178.442 176.600 -0.053 0.000 0.989 63 E CA 0.809 57.203 56.400 -0.010 0.000 0.824 63 E CB 0.006 29.711 29.700 0.007 0.000 0.756 63 E HN 0.455 nan 8.360 nan 0.000 0.477 64 N N 0.022 118.658 118.700 -0.106 0.000 2.173 64 N HA -0.084 4.656 4.740 -0.001 0.000 0.184 64 N C 1.913 177.320 175.510 -0.173 0.000 1.025 64 N CA 0.841 53.812 53.050 -0.132 0.000 0.852 64 N CB -0.226 38.169 38.487 -0.154 0.000 0.998 64 N HN 0.001 nan 8.380 nan 0.000 0.427 65 V N 1.875 121.608 119.914 -0.302 0.000 2.270 65 V HA -0.134 3.986 4.120 -0.001 0.000 0.245 65 V C 2.321 178.344 176.094 -0.118 0.000 1.043 65 V CA 1.139 63.267 62.300 -0.287 0.000 1.014 65 V CB -0.476 31.062 31.823 -0.476 0.000 0.645 65 V HN 0.161 nan 8.190 nan 0.000 0.447 66 I N -0.230 120.287 120.570 -0.087 0.000 2.118 66 I HA -0.320 3.850 4.170 -0.001 0.000 0.241 66 I C 2.779 178.896 176.117 0.001 0.000 1.070 66 I CA 1.875 63.163 61.300 -0.020 0.000 1.327 66 I CB -0.461 37.538 38.000 -0.002 0.000 1.034 66 I HN 0.198 nan 8.210 nan 0.000 0.405 67 R N 0.513 121.007 120.500 -0.009 0.000 2.117 67 R HA -0.203 4.137 4.340 -0.001 0.000 0.243 67 R C 1.920 178.240 176.300 0.033 0.000 1.143 67 R CA 1.799 57.904 56.100 0.009 0.000 0.968 67 R CB -0.401 29.898 30.300 -0.002 0.000 0.863 67 R HN 0.423 nan 8.270 nan 0.000 0.444 68 D N 0.065 120.483 120.400 0.031 0.000 2.123 68 D HA -0.067 4.573 4.640 -0.001 0.000 0.200 68 D C 1.840 178.249 176.300 0.182 0.000 0.976 68 D CA 1.363 55.421 54.000 0.098 0.000 0.831 68 D CB -0.226 40.605 40.800 0.052 0.000 0.974 68 D HN 0.242 nan 8.370 nan 0.000 0.469 69 A N 0.797 123.696 122.820 0.131 0.000 1.883 69 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 69 A C 2.549 180.199 177.584 0.111 0.000 1.186 69 A CA 1.357 53.480 52.037 0.144 0.000 0.624 69 A CB -0.818 18.231 19.000 0.081 0.000 0.822 69 A HN 0.143 nan 8.150 nan 0.000 0.444 70 V N -0.184 119.776 119.914 0.077 0.000 2.358 70 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 70 V C 2.768 178.909 176.094 0.077 0.000 1.047 70 V CA 2.418 64.752 62.300 0.057 0.000 1.035 70 V CB -1.201 30.646 31.823 0.039 0.000 0.658 70 V HN 0.647 nan 8.190 nan 0.000 0.452 71 T N -0.752 113.861 114.554 0.098 0.000 2.684 71 T HA -0.250 4.100 4.350 -0.001 0.000 0.267 71 T C 1.876 176.683 174.700 0.179 0.000 1.036 71 T CA 2.030 64.198 62.100 0.114 0.000 1.148 71 T CB -0.426 68.498 68.868 0.095 0.000 0.863 71 T HN 0.431 nan 8.240 nan 0.000 0.436 72 Y N 2.397 122.685 120.300 -0.019 0.000 2.224 72 Y HA -0.151 4.400 4.550 0.000 0.000 0.289 72 Y C 2.625 178.490 175.900 -0.058 0.000 1.146 72 Y CA 0.812 58.831 58.100 -0.134 0.000 1.182 72 Y CB -1.247 36.928 38.460 -0.475 0.000 0.983 72 Y HN 0.221 nan 8.280 nan 0.000 0.524 73 T N 0.142 114.695 114.554 -0.002 0.000 2.580 73 T HA -0.307 4.043 4.350 -0.001 0.000 0.265 73 T C 1.692 176.375 174.700 -0.027 0.000 1.063 73 T CA 1.977 64.032 62.100 -0.076 0.000 1.170 73 T CB -0.479 68.371 68.868 -0.029 0.000 0.863 73 T HN 0.333 nan 8.240 nan 0.000 0.418 74 E N 0.861 121.084 120.200 0.039 0.000 2.097 74 E HA -0.251 4.098 4.350 -0.001 0.000 0.196 74 E C 2.027 178.667 176.600 0.067 0.000 1.000 74 E CA 1.734 58.161 56.400 0.045 0.000 0.804 74 E CB -0.579 29.157 29.700 0.061 0.000 0.740 74 E HN 0.697 nan 8.360 nan 0.000 0.454 75 H N -0.331 118.772 119.070 0.056 0.000 2.319 75 H HA -0.067 4.488 4.556 -0.001 0.000 0.299 75 H C 1.403 176.760 175.328 0.048 0.000 1.092 75 H CA 1.675 57.776 56.048 0.089 0.000 1.302 75 H CB -0.155 29.725 29.762 0.197 0.000 1.373 75 H HN 0.307 nan 8.280 nan 0.000 0.497 76 A N 0.447 123.246 122.820 -0.035 0.000 2.255 76 A HA 0.023 4.343 4.320 -0.001 0.000 0.206 76 A C 1.432 178.936 177.584 -0.132 0.000 1.193 76 A CA 0.897 52.846 52.037 -0.145 0.000 0.794 76 A CB -0.304 18.540 19.000 -0.260 0.000 0.794 76 A HN 0.372 nan 8.150 nan 0.000 0.481 77 K N -1.598 118.736 120.400 -0.110 0.000 3.209 77 K HA -0.165 4.155 4.320 -0.001 0.000 0.289 77 K C 0.317 176.878 176.600 -0.066 0.000 1.191 77 K CA 1.825 58.064 56.287 -0.081 0.000 0.851 77 K CB -2.246 30.205 32.500 -0.082 0.000 1.242 77 K HN 0.912 nan 8.250 nan 0.000 0.480 78 R N -0.789 119.667 120.500 -0.072 0.000 2.608 78 R HA 0.491 4.830 4.340 -0.001 0.000 0.255 78 R C 0.954 177.228 176.300 -0.044 0.000 1.086 78 R CA -0.522 55.540 56.100 -0.063 0.000 1.125 78 R CB 0.924 31.175 30.300 -0.082 0.000 1.193 78 R HN -0.031 nan 8.270 nan 0.000 0.553 79 K N 0.132 120.510 120.400 -0.036 0.000 2.619 79 K HA 0.215 4.535 4.320 -0.001 0.000 0.201 79 K C -1.003 175.584 176.600 -0.022 0.000 1.090 79 K CA -0.050 56.222 56.287 -0.024 0.000 1.063 79 K CB 1.624 34.113 32.500 -0.018 0.000 0.810 79 K HN 0.617 nan 8.250 nan 0.000 0.506 80 T N 0.781 115.317 114.554 -0.030 0.000 3.066 80 T HA 0.270 4.620 4.350 -0.001 0.000 0.318 80 T C -0.475 174.205 174.700 -0.033 0.000 0.979 80 T CA -0.384 61.700 62.100 -0.026 0.000 1.025 80 T CB 1.428 70.281 68.868 -0.025 0.000 1.002 80 T HN -0.006 nan 8.240 nan 0.000 0.453 81 V N 5.222 125.123 119.914 -0.020 0.000 2.450 81 V HA 0.243 4.362 4.120 -0.001 0.000 0.281 81 V C 1.387 177.471 176.094 -0.016 0.000 1.019 81 V CA 0.028 62.318 62.300 -0.017 0.000 1.062 81 V CB 0.241 32.066 31.823 0.002 0.000 0.979 81 V HN 1.038 nan 8.190 nan 0.000 0.477 82 T N 2.803 117.339 114.554 -0.029 0.000 2.852 82 T HA 0.598 4.947 4.350 -0.001 0.000 0.281 82 T C 1.196 175.898 174.700 0.003 0.000 0.993 82 T CA -0.064 62.024 62.100 -0.020 0.000 0.933 82 T CB 1.649 70.493 68.868 -0.039 0.000 1.187 82 T HN 0.608 nan 8.240 nan 0.000 0.559 83 A N -0.254 122.572 122.820 0.009 0.000 2.072 83 A HA 0.183 4.503 4.320 -0.001 0.000 0.216 83 A C 2.150 179.759 177.584 0.040 0.000 1.156 83 A CA 0.610 52.663 52.037 0.027 0.000 0.701 83 A CB -0.855 18.159 19.000 0.024 0.000 0.816 83 A HN 0.687 nan 8.150 nan 0.000 0.458 84 M N -0.206 119.413 119.600 0.031 0.000 2.447 84 M HA 0.030 4.509 4.480 -0.001 0.000 0.264 84 M C 1.145 177.501 176.300 0.094 0.000 1.095 84 M CA 0.900 56.235 55.300 0.058 0.000 1.125 84 M CB -0.312 32.310 32.600 0.037 0.000 1.389 84 M HN 0.246 nan 8.290 nan 0.000 0.459 85 D N -0.388 120.038 120.400 0.044 0.000 2.097 85 D HA -0.118 4.522 4.640 -0.001 0.000 0.195 85 D C 2.124 178.527 176.300 0.172 0.000 0.989 85 D CA 1.239 55.280 54.000 0.069 0.000 0.827 85 D CB -0.162 40.632 40.800 -0.011 0.000 0.966 85 D HN 0.106 nan 8.370 nan 0.000 0.456 86 V N 0.306 120.286 119.914 0.110 0.000 2.261 86 V HA -0.197 3.922 4.120 -0.001 0.000 0.246 86 V C 2.598 178.758 176.094 0.109 0.000 1.047 86 V CA 1.037 63.396 62.300 0.098 0.000 1.015 86 V CB -0.546 31.318 31.823 0.069 0.000 0.642 86 V HN 0.071 nan 8.190 nan 0.000 0.446 87 V N -0.578 119.403 119.914 0.112 0.000 2.568 87 V HA -0.311 3.809 4.120 -0.001 0.000 0.253 87 V C 2.175 178.347 176.094 0.130 0.000 1.072 87 V CA 2.528 64.890 62.300 0.103 0.000 1.084 87 V CB -0.785 31.094 31.823 0.093 0.000 0.676 87 V HN 0.759 nan 8.190 nan 0.000 0.469 88 Y N 1.172 121.513 120.300 0.069 0.000 2.184 88 Y HA -0.066 4.484 4.550 -0.001 0.000 0.290 88 Y C 2.332 178.252 175.900 0.033 0.000 1.129 88 Y CA 1.515 59.664 58.100 0.081 0.000 1.144 88 Y CB -0.447 38.134 38.460 0.202 0.000 0.995 88 Y HN 0.128 nan 8.280 nan 0.000 0.513 89 A N 0.867 123.741 122.820 0.091 0.000 1.972 89 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 89 A C 2.201 179.687 177.584 -0.163 0.000 1.169 89 A CA 1.711 53.704 52.037 -0.074 0.000 0.635 89 A CB -1.079 17.949 19.000 0.046 0.000 0.810 89 A HN 0.596 nan 8.150 nan 0.000 0.446 90 L N -0.545 120.622 121.223 -0.092 0.000 2.005 90 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 90 L C 1.394 178.204 176.870 -0.101 0.000 1.072 90 L CA 0.978 55.773 54.840 -0.075 0.000 0.744 90 L CB -0.619 41.444 42.059 0.006 0.000 0.895 90 L HN 0.260 nan 8.230 nan 0.000 0.433 91 K N 0.000 120.328 120.400 -0.119 0.000 2.780 91 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 91 K CA 0.000 56.190 56.287 -0.162 0.000 0.838 91 K CB 0.000 32.413 32.500 -0.145 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543