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 2pqu_1_C DATA FIRST_RESID 12 DATA SEQUENCE VTLTIRLLXH GKEVGSIIGK KGESVKKXRE ESGARINISE GNCPERIITL DATA SEQUENCE AGPTNAIFKA FAXIIDKLEE 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 12 V HA 0.000 nan 4.120 nan 0.000 0.000 12 V C 0.000 176.079 176.094 -0.026 0.000 0.000 12 V CA 0.000 62.289 62.300 -0.018 0.000 0.000 12 V CB 0.000 31.811 31.823 -0.021 0.000 0.000 13 T N 2.549 117.085 114.554 -0.029 0.000 2.788 13 T HA 0.812 5.163 4.350 0.002 0.000 0.296 13 T C -0.435 174.237 174.700 -0.047 0.000 1.009 13 T CA -0.534 61.543 62.100 -0.037 0.000 0.949 13 T CB 0.991 69.843 68.868 -0.028 0.000 0.946 13 T HN 0.473 nan 8.240 nan 0.000 0.453 14 L N 2.514 123.696 121.223 -0.067 0.000 2.439 14 L HA 0.684 5.025 4.340 0.002 0.000 0.259 14 L C 0.853 177.679 176.870 -0.073 0.000 1.129 14 L CA -0.841 53.954 54.840 -0.076 0.000 0.803 14 L CB 1.449 43.443 42.059 -0.109 0.000 1.161 14 L HN 0.742 nan 8.230 nan 0.000 0.462 15 T N 1.803 116.317 114.554 -0.067 0.000 2.841 15 T HA 0.586 4.937 4.350 0.002 0.000 0.285 15 T C -0.856 173.803 174.700 -0.068 0.000 0.991 15 T CA -0.554 61.510 62.100 -0.061 0.000 0.966 15 T CB 0.636 69.479 68.868 -0.042 0.000 0.962 15 T HN 0.201 nan 8.240 nan 0.000 0.438 16 I N 4.523 125.049 120.570 -0.074 0.000 2.433 16 I HA 0.514 4.685 4.170 0.002 0.000 0.292 16 I C 0.359 176.449 176.117 -0.045 0.000 1.001 16 I CA -1.015 60.237 61.300 -0.080 0.000 1.119 16 I CB 1.713 39.639 38.000 -0.123 0.000 1.289 16 I HN 0.679 nan 8.210 nan 0.000 0.438 17 R N 6.154 126.632 120.500 -0.037 0.000 2.343 17 R HA 0.678 5.019 4.340 0.002 0.000 0.320 17 R C -0.973 175.324 176.300 -0.006 0.000 0.956 17 R CA -0.679 55.411 56.100 -0.018 0.000 0.836 17 R CB 1.741 32.029 30.300 -0.019 0.000 1.151 17 R HN 0.462 nan 8.270 nan 0.000 0.450 18 L N 4.327 125.560 121.223 0.016 0.000 2.295 18 L HA 0.473 4.814 4.340 0.002 0.000 0.285 18 L C 0.071 176.943 176.870 0.003 0.000 1.035 18 L CA -0.637 54.223 54.840 0.033 0.000 0.806 18 L CB 1.081 43.189 42.059 0.083 0.000 1.214 18 L HN 0.433 nan 8.230 nan 0.000 0.426 22 G N 1.422 110.297 108.800 0.124 0.000 2.450 22 G HA2 -0.280 3.682 3.960 0.002 0.000 0.220 22 G HA3 -0.280 3.682 3.960 0.002 0.000 0.220 22 G C 1.460 176.394 174.900 0.057 0.000 1.130 22 G CA 1.153 46.293 45.100 0.066 0.000 0.760 22 G HN 0.618 nan 8.290 nan 0.000 0.557 23 K N 0.573 121.013 120.400 0.066 0.000 2.360 23 K HA -0.006 4.316 4.320 0.002 0.000 0.201 23 K C 1.784 178.408 176.600 0.039 0.000 1.046 23 K CA 1.500 57.811 56.287 0.039 0.000 0.945 23 K CB -0.135 32.376 32.500 0.018 0.000 0.750 23 K HN 0.377 nan 8.250 nan 0.000 0.464 24 E N 0.838 121.074 120.200 0.061 0.000 2.250 24 E HA -0.034 4.317 4.350 0.002 0.000 0.192 24 E C 1.855 178.471 176.600 0.026 0.000 0.986 24 E CA 0.478 56.904 56.400 0.044 0.000 0.849 24 E CB 0.268 30.004 29.700 0.061 0.000 0.797 24 E HN 0.069 nan 8.360 nan 0.000 0.482 25 V N 0.963 120.893 119.914 0.027 0.000 2.667 25 V HA -0.128 3.994 4.120 0.002 0.000 0.252 25 V C 2.246 178.347 176.094 0.012 0.000 1.065 25 V CA 1.832 64.142 62.300 0.017 0.000 1.083 25 V CB -0.681 31.152 31.823 0.017 0.000 0.692 25 V HN 0.388 nan 8.190 nan 0.000 0.468 26 G N -0.925 107.883 108.800 0.013 0.000 2.421 26 G HA2 -0.289 3.672 3.960 0.002 0.000 0.216 26 G HA3 -0.289 3.672 3.960 0.002 0.000 0.216 26 G C 1.905 176.808 174.900 0.005 0.000 1.171 26 G CA 1.181 46.286 45.100 0.009 0.000 0.775 26 G HN 0.464 nan 8.290 nan 0.000 0.543 27 S N 0.159 115.862 115.700 0.005 0.000 2.365 27 S HA -0.116 4.355 4.470 0.002 0.000 0.225 27 S C 2.399 176.999 174.600 -0.001 0.000 1.039 27 S CA 1.331 59.531 58.200 0.001 0.000 1.033 27 S CB -0.289 62.910 63.200 -0.000 0.000 0.887 27 S HN 0.375 nan 8.310 nan 0.000 0.447 28 I N 0.710 121.280 120.570 -0.000 0.000 2.202 28 I HA -0.166 4.006 4.170 0.002 0.000 0.242 28 I C 2.134 178.251 176.117 0.000 0.000 1.091 28 I CA 1.218 62.517 61.300 -0.002 0.000 1.368 28 I CB -0.342 37.657 38.000 -0.002 0.000 1.058 28 I HN 0.321 nan 8.210 nan 0.000 0.410 29 I N 0.255 120.827 120.570 0.003 0.000 2.142 29 I HA -0.101 4.070 4.170 0.002 0.000 0.240 29 I C 1.303 177.421 176.117 0.002 0.000 1.078 29 I CA 1.058 62.360 61.300 0.003 0.000 1.343 29 I CB -0.837 37.165 38.000 0.004 0.000 1.046 29 I HN 0.444 nan 8.210 nan 0.000 0.405 30 G N 0.935 109.735 108.800 0.002 0.000 2.781 30 G HA2 -0.220 3.741 3.960 0.002 0.000 0.683 30 G HA3 -0.220 3.741 3.960 0.002 0.000 0.683 30 G C -0.449 174.451 174.900 0.001 0.000 1.390 30 G CA -0.782 44.318 45.100 0.001 0.000 0.850 30 G HN 0.242 nan 8.290 nan 0.000 0.557 31 K N 0.949 121.350 120.400 0.001 0.000 2.453 31 K HA 0.220 4.542 4.320 0.002 0.000 0.280 31 K C 1.022 177.622 176.600 0.001 0.000 1.045 31 K CA 0.911 57.199 56.287 0.001 0.000 1.059 31 K CB 0.223 32.724 32.500 0.001 0.000 0.901 31 K HN 0.704 nan 8.250 nan 0.000 0.475 32 K N 1.184 121.585 120.400 0.002 0.000 3.349 32 K HA -0.250 4.071 4.320 0.002 0.000 0.310 32 K C 0.597 177.198 176.600 0.002 0.000 1.267 32 K CA 0.624 56.912 56.287 0.002 0.000 0.920 32 K CB -1.450 31.051 32.500 0.002 0.000 1.240 32 K HN 1.156 nan 8.250 nan 0.000 0.453 33 G N 0.609 109.410 108.800 0.002 0.000 2.147 33 G HA2 -0.359 3.602 3.960 0.002 0.000 0.244 33 G HA3 -0.359 3.602 3.960 0.002 0.000 0.244 33 G C 0.533 175.435 174.900 0.002 0.000 1.005 33 G CA 0.962 46.064 45.100 0.003 0.000 0.713 33 G HN 0.717 nan 8.290 nan 0.000 0.515 34 E N 0.157 120.358 120.200 0.002 0.000 2.106 34 E HA -0.077 4.274 4.350 0.002 0.000 0.192 34 E C 2.275 178.876 176.600 0.001 0.000 0.984 34 E CA 1.540 57.941 56.400 0.002 0.000 0.806 34 E CB -0.451 29.250 29.700 0.001 0.000 0.750 34 E HN 0.461 nan 8.360 nan 0.000 0.458 35 S N 1.158 116.858 115.700 0.001 0.000 2.345 35 S HA -0.126 4.346 4.470 0.002 0.000 0.220 35 S C 2.158 176.758 174.600 0.001 0.000 1.031 35 S CA 1.026 59.226 58.200 -0.000 0.000 0.996 35 S CB -0.494 62.704 63.200 -0.002 0.000 0.882 35 S HN 0.230 nan 8.310 nan 0.000 0.445 36 V N 2.603 122.518 119.914 0.002 0.000 2.490 36 V HA -0.179 3.942 4.120 0.002 0.000 0.250 36 V C 2.411 178.508 176.094 0.006 0.000 1.061 36 V CA 2.046 64.349 62.300 0.004 0.000 1.064 36 V CB -0.505 31.321 31.823 0.005 0.000 0.670 36 V HN 0.508 nan 8.190 nan 0.000 0.461 37 K N 0.352 120.755 120.400 0.005 0.000 2.057 37 K HA -0.180 4.142 4.320 0.002 0.000 0.206 37 K C 1.468 178.072 176.600 0.006 0.000 1.050 37 K CA 1.124 57.414 56.287 0.005 0.000 0.935 37 K CB -0.125 32.377 32.500 0.004 0.000 0.715 37 K HN 0.406 nan 8.250 nan 0.000 0.439 41 E N 1.872 122.078 120.200 0.011 0.000 2.033 41 E HA -0.207 4.144 4.350 0.002 0.000 0.199 41 E C 1.447 178.055 176.600 0.014 0.000 1.011 41 E CA 1.996 58.402 56.400 0.011 0.000 0.815 41 E CB 0.078 29.784 29.700 0.009 0.000 0.755 41 E HN 0.297 nan 8.360 nan 0.000 0.451 42 E N -0.065 120.144 120.200 0.015 0.000 2.072 42 E HA -0.156 4.195 4.350 0.002 0.000 0.191 42 E C 2.273 178.888 176.600 0.025 0.000 0.985 42 E CA 1.361 57.772 56.400 0.018 0.000 0.801 42 E CB -0.060 29.650 29.700 0.017 0.000 0.750 42 E HN 0.227 nan 8.360 nan 0.000 0.452 43 S N -0.549 115.168 115.700 0.028 0.000 2.395 43 S HA 0.038 4.510 4.470 0.002 0.000 0.225 43 S C 1.865 176.485 174.600 0.032 0.000 1.027 43 S CA 0.775 58.997 58.200 0.038 0.000 0.965 43 S CB 0.052 63.277 63.200 0.042 0.000 0.812 43 S HN 0.385 nan 8.310 nan 0.000 0.482 44 G N 1.158 109.971 108.800 0.023 0.000 2.162 44 G HA2 -0.096 3.865 3.960 0.002 0.000 0.260 44 G HA3 -0.096 3.865 3.960 0.002 0.000 0.260 44 G C 0.205 175.112 174.900 0.013 0.000 0.976 44 G CA 0.211 45.321 45.100 0.017 0.000 0.655 44 G HN 1.308 nan 8.290 nan 0.000 0.533 45 A N -0.343 122.486 122.820 0.015 0.000 2.316 45 A HA 0.775 5.096 4.320 0.002 0.000 0.284 45 A C 0.654 178.241 177.584 0.005 0.000 1.115 45 A CA 0.052 52.093 52.037 0.008 0.000 0.812 45 A CB 0.470 19.478 19.000 0.013 0.000 1.064 45 A HN 0.652 nan 8.150 nan 0.000 0.489 46 R N 1.505 122.004 120.500 -0.001 0.000 2.248 46 R HA 0.466 4.807 4.340 0.002 0.000 0.328 46 R C -1.225 175.076 176.300 0.000 0.000 1.067 46 R CA 0.062 56.162 56.100 -0.001 0.000 0.924 46 R CB -0.006 30.291 30.300 -0.005 0.000 1.013 46 R HN 0.647 nan 8.270 nan 0.000 0.454 47 I N 3.931 124.504 120.570 0.005 0.000 2.410 47 I HA 0.241 4.413 4.170 0.002 0.000 0.286 47 I C -0.657 175.463 176.117 0.006 0.000 1.009 47 I CA -0.918 60.387 61.300 0.008 0.000 1.111 47 I CB 1.932 39.940 38.000 0.014 0.000 1.262 47 I HN 0.577 nan 8.210 nan 0.000 0.443 48 N N 6.856 125.558 118.700 0.004 0.000 2.392 48 N HA 0.566 5.307 4.740 0.002 0.000 0.283 48 N C -1.174 174.339 175.510 0.005 0.000 1.003 48 N CA -0.407 52.645 53.050 0.003 0.000 0.892 48 N CB 1.275 39.762 38.487 -0.000 0.000 1.193 48 N HN 0.458 nan 8.380 nan 0.000 0.487 49 I N 2.291 122.864 120.570 0.005 0.000 2.321 49 I HA 0.239 4.410 4.170 0.002 0.000 0.291 49 I C 0.537 176.656 176.117 0.003 0.000 0.998 49 I CA -0.824 60.479 61.300 0.005 0.000 1.227 49 I CB 1.337 39.341 38.000 0.006 0.000 1.368 49 I HN 0.597 nan 8.210 nan 0.000 0.466 50 S N 5.176 120.877 115.700 0.002 0.000 2.558 50 S HA 0.062 4.534 4.470 0.002 0.000 0.287 50 S C 0.212 174.813 174.600 0.002 0.000 1.321 50 S CA -0.633 57.567 58.200 0.001 0.000 1.048 50 S CB 0.614 63.813 63.200 -0.001 0.000 0.844 50 S HN 0.496 nan 8.310 nan 0.000 0.512 51 E N 1.423 121.624 120.200 0.002 0.000 2.415 51 E HA 0.404 4.756 4.350 0.002 0.000 0.263 51 E C 0.933 177.536 176.600 0.004 0.000 0.995 51 E CA 1.485 57.887 56.400 0.003 0.000 0.915 51 E CB 0.384 30.085 29.700 0.002 0.000 0.951 51 E HN 1.181 nan 8.360 nan 0.000 0.449 52 G N 3.419 112.222 108.800 0.005 0.000 2.705 52 G HA2 -0.256 3.705 3.960 0.002 0.000 0.686 52 G HA3 -0.256 3.705 3.960 0.002 0.000 0.686 52 G C -0.107 174.798 174.900 0.008 0.000 1.285 52 G CA -0.399 44.704 45.100 0.006 0.000 0.800 52 G HN 0.674 nan 8.290 nan 0.000 0.611 53 N N 0.444 119.150 118.700 0.009 0.000 3.178 53 N HA 0.300 5.041 4.740 0.002 0.000 0.300 53 N C 0.427 175.946 175.510 0.015 0.000 1.242 53 N CA -0.379 52.678 53.050 0.012 0.000 1.192 53 N CB -0.339 38.154 38.487 0.011 0.000 1.463 53 N HN 0.644 nan 8.380 nan 0.000 0.539 54 C N 1.194 120.504 119.300 0.017 0.000 2.405 54 C HA 0.235 4.696 4.460 0.002 0.000 0.365 54 C C -0.507 174.501 174.990 0.031 0.000 1.233 54 C CA -1.343 57.687 59.018 0.019 0.000 2.230 54 C CB 1.221 28.970 27.740 0.014 0.000 2.443 54 C HN 0.533 nan 8.230 nan 0.000 0.556 55 P HA -0.101 nan 4.420 nan 0.000 0.217 55 P C 0.043 177.391 177.300 0.080 0.000 1.148 55 P CA 1.511 64.650 63.100 0.064 0.000 0.828 55 P CB 0.159 31.893 31.700 0.058 0.000 0.783 56 E N 0.127 120.350 120.200 0.037 0.000 2.191 56 E HA 0.311 4.662 4.350 0.002 0.000 0.263 56 E C -0.020 176.576 176.600 -0.007 0.000 0.881 56 E CA -0.486 55.913 56.400 -0.001 0.000 0.757 56 E CB 2.041 31.733 29.700 -0.014 0.000 1.147 56 E HN 0.076 nan 8.360 nan 0.000 0.414 57 R N 2.103 122.593 120.500 -0.017 0.000 2.832 57 R HA 0.634 4.975 4.340 0.002 0.000 0.271 57 R C 0.079 176.368 176.300 -0.018 0.000 0.996 57 R CA -0.923 55.172 56.100 -0.010 0.000 0.977 57 R CB 1.586 31.886 30.300 0.000 0.000 1.168 57 R HN 0.471 nan 8.270 nan 0.000 0.482 58 I N 2.605 123.169 120.570 -0.011 0.000 2.406 58 I HA 0.420 4.591 4.170 0.002 0.000 0.290 58 I C 0.010 176.126 176.117 -0.001 0.000 0.999 58 I CA -0.639 60.655 61.300 -0.009 0.000 1.124 58 I CB 1.608 39.602 38.000 -0.010 0.000 1.289 58 I HN 0.285 nan 8.210 nan 0.000 0.441 59 I N 5.356 125.929 120.570 0.005 0.000 2.339 59 I HA 0.272 4.444 4.170 0.002 0.000 0.290 59 I C -0.145 175.981 176.117 0.014 0.000 0.994 59 I CA -0.230 61.078 61.300 0.013 0.000 1.191 59 I CB 1.722 39.737 38.000 0.025 0.000 1.343 59 I HN 0.512 nan 8.210 nan 0.000 0.458 60 T N 7.624 122.182 114.554 0.007 0.000 2.767 60 T HA 0.567 4.918 4.350 0.002 0.000 0.284 60 T C -0.185 174.516 174.700 0.001 0.000 0.973 60 T CA -0.429 61.670 62.100 -0.001 0.000 0.996 60 T CB 0.785 69.649 68.868 -0.007 0.000 0.927 60 T HN 0.279 nan 8.240 nan 0.000 0.456 61 L N 2.838 124.057 121.223 -0.006 0.000 2.313 61 L HA 0.873 5.214 4.340 0.002 0.000 0.283 61 L C 0.057 176.906 176.870 -0.036 0.000 1.013 61 L CA -0.895 53.938 54.840 -0.011 0.000 0.816 61 L CB 1.378 43.437 42.059 -0.001 0.000 1.236 61 L HN 0.714 nan 8.230 nan 0.000 0.419 62 A N 2.076 124.877 122.820 -0.031 0.000 2.594 62 A HA 1.021 5.342 4.320 0.002 0.000 0.291 62 A C -0.185 177.378 177.584 -0.034 0.000 1.105 62 A CA -0.013 51.999 52.037 -0.040 0.000 0.694 62 A CB 1.967 20.948 19.000 -0.031 0.000 1.291 62 A HN 0.997 nan 8.150 nan 0.000 0.410 63 G N -0.580 108.197 108.800 -0.038 0.000 2.316 63 G HA2 0.342 4.303 3.960 0.002 0.000 0.349 63 G HA3 0.342 4.303 3.960 0.002 0.000 0.349 63 G C -3.455 171.422 174.900 -0.038 0.000 1.274 63 G CA -0.268 44.815 45.100 -0.029 0.000 1.018 63 G HN 0.786 nan 8.290 nan 0.000 0.486 64 P HA 0.284 nan 4.420 nan 0.000 0.269 64 P C 1.151 178.422 177.300 -0.049 0.000 1.215 64 P CA 0.481 63.566 63.100 -0.025 0.000 0.780 64 P CB 0.437 32.137 31.700 -0.001 0.000 0.898 65 T N 0.037 114.552 114.554 -0.066 0.000 2.759 65 T HA -0.173 4.178 4.350 0.002 0.000 0.269 65 T C 1.500 176.170 174.700 -0.050 0.000 1.042 65 T CA 1.586 63.595 62.100 -0.151 0.000 1.140 65 T CB -0.732 68.078 68.868 -0.097 0.000 0.864 65 T HN 0.425 nan 8.240 nan 0.000 0.455 66 N N 1.559 120.314 118.700 0.093 0.000 2.036 66 N HA -0.081 4.660 4.740 0.002 0.000 0.195 66 N C 2.118 177.704 175.510 0.126 0.000 1.037 66 N CA 1.650 54.800 53.050 0.165 0.000 0.855 66 N CB -0.752 37.797 38.487 0.103 0.000 1.033 66 N HN 0.482 nan 8.380 nan 0.000 0.423 67 A N 0.689 123.542 122.820 0.055 0.000 1.898 67 A HA -0.043 4.279 4.320 0.002 0.000 0.216 67 A C 2.372 179.975 177.584 0.031 0.000 1.181 67 A CA 0.913 52.974 52.037 0.041 0.000 0.620 67 A CB -0.647 18.364 19.000 0.017 0.000 0.819 67 A HN 0.260 nan 8.150 nan 0.000 0.442 68 I N -1.680 118.864 120.570 -0.044 0.000 2.226 68 I HA -0.250 3.922 4.170 0.002 0.000 0.245 68 I C 2.217 178.315 176.117 -0.032 0.000 1.100 68 I CA 1.286 62.525 61.300 -0.102 0.000 1.374 68 I CB -0.369 37.474 38.000 -0.263 0.000 1.057 68 I HN 0.279 nan 8.210 nan 0.000 0.413 69 F N 1.344 121.329 119.950 0.058 0.000 2.134 69 F HA -0.192 4.336 4.527 0.001 0.000 0.299 69 F C 2.452 178.328 175.800 0.126 0.000 1.097 69 F CA 1.384 59.443 58.000 0.098 0.000 1.264 69 F CB -0.748 38.288 39.000 0.059 0.000 1.001 69 F HN -0.091 nan 8.300 nan 0.000 0.479 70 K N 0.054 120.610 120.400 0.259 0.000 2.009 70 K HA -0.185 4.136 4.320 0.002 0.000 0.210 70 K C 2.361 179.041 176.600 0.135 0.000 1.049 70 K CA 1.497 57.881 56.287 0.162 0.000 0.929 70 K CB -0.672 31.892 32.500 0.107 0.000 0.714 70 K HN 0.210 nan 8.250 nan 0.000 0.440 71 A N 1.076 123.970 122.820 0.123 0.000 1.883 71 A HA -0.219 4.102 4.320 0.002 0.000 0.217 71 A C 2.073 179.740 177.584 0.137 0.000 1.186 71 A CA 1.570 53.668 52.037 0.102 0.000 0.624 71 A CB -0.830 18.219 19.000 0.081 0.000 0.822 71 A HN 0.377 nan 8.150 nan 0.000 0.444 72 F N 0.965 120.941 119.950 0.043 0.000 2.102 72 F HA 0.149 4.677 4.527 0.001 0.000 0.298 72 F C 1.750 177.588 175.800 0.063 0.000 1.105 72 F CA 0.353 58.384 58.000 0.052 0.000 1.239 72 F CB -0.720 38.322 39.000 0.071 0.000 0.991 72 F HN 0.327 nan 8.300 nan 0.000 0.474 76 I N 2.065 122.426 120.570 -0.349 0.000 2.163 76 I HA -0.309 3.862 4.170 0.002 0.000 0.243 76 I C 1.846 177.867 176.117 -0.159 0.000 1.085 76 I CA 1.939 63.054 61.300 -0.309 0.000 1.347 76 I CB -0.225 37.534 38.000 -0.401 0.000 1.044 76 I HN 0.305 nan 8.210 nan 0.000 0.408 77 D N 0.508 120.830 120.400 -0.129 0.000 2.144 77 D HA -0.203 4.438 4.640 0.002 0.000 0.199 77 D C 2.057 178.323 176.300 -0.057 0.000 0.984 77 D CA 1.088 55.044 54.000 -0.074 0.000 0.834 77 D CB -0.128 40.639 40.800 -0.056 0.000 0.955 77 D HN 0.102 nan 8.370 nan 0.000 0.465 78 K N 0.635 120.999 120.400 -0.060 0.000 2.103 78 K HA 0.020 4.341 4.320 0.002 0.000 0.204 78 K C 2.005 178.582 176.600 -0.038 0.000 1.052 78 K CA 0.743 57.005 56.287 -0.041 0.000 0.945 78 K CB -0.439 32.039 32.500 -0.036 0.000 0.722 78 K HN 0.130 nan 8.250 nan 0.000 0.443 79 L N 0.581 121.774 121.223 -0.050 0.000 2.141 79 L HA -0.092 4.249 4.340 0.002 0.000 0.209 79 L C 2.313 179.165 176.870 -0.030 0.000 1.094 79 L CA 1.021 55.838 54.840 -0.037 0.000 0.763 79 L CB -0.398 41.633 42.059 -0.047 0.000 0.908 79 L HN 0.290 nan 8.230 nan 0.000 0.437 80 E N 0.497 120.674 120.200 -0.038 0.000 2.077 80 E HA -0.119 4.232 4.350 0.002 0.000 0.193 80 E C 0.753 177.341 176.600 -0.020 0.000 0.989 80 E CA 0.481 56.864 56.400 -0.028 0.000 0.800 80 E CB -0.000 29.680 29.700 -0.033 0.000 0.746 80 E HN 0.563 nan 8.360 nan 0.000 0.452 81 E N 0.000 120.188 120.200 -0.021 0.000 2.725 81 E HA 0.000 4.351 4.350 0.002 0.000 0.291 81 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 81 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 81 E HN 0.000 nan 8.360 nan 0.000 0.440