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_D 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 0.000 176.094 176.094 0.000 0.000 0.000 12 V CA 0.000 62.299 62.300 -0.001 0.000 0.000 12 V CB 0.000 31.821 31.823 -0.003 0.000 0.000 13 T N 4.590 119.145 114.554 0.002 0.000 2.750 13 T HA 0.507 4.859 4.350 0.003 0.000 0.286 13 T C 0.288 174.989 174.700 0.003 0.000 0.911 13 T CA 0.188 62.290 62.100 0.004 0.000 1.130 13 T CB 0.271 69.142 68.868 0.005 0.000 0.873 13 T HN 0.313 nan 8.240 nan 0.000 0.536 14 L N 3.167 124.392 121.223 0.003 0.000 2.436 14 L HA 0.378 4.720 4.340 0.003 0.000 0.265 14 L C 0.789 177.661 176.870 0.002 0.000 1.168 14 L CA -0.505 54.335 54.840 -0.000 0.000 0.815 14 L CB 0.199 42.257 42.059 -0.002 0.000 1.109 14 L HN 0.470 nan 8.230 nan 0.000 0.462 15 T N 3.053 117.606 114.554 -0.000 0.000 2.812 15 T HA 0.587 4.939 4.350 0.003 0.000 0.282 15 T C -0.363 174.334 174.700 -0.004 0.000 0.990 15 T CA -0.398 61.703 62.100 0.001 0.000 0.960 15 T CB 1.612 70.481 68.868 0.002 0.000 0.948 15 T HN 0.164 nan 8.240 nan 0.000 0.438 16 I N 2.893 123.461 120.570 -0.002 0.000 2.474 16 I HA 0.496 4.668 4.170 0.003 0.000 0.294 16 I C 0.233 176.353 176.117 0.004 0.000 1.005 16 I CA -1.010 60.285 61.300 -0.010 0.000 1.113 16 I CB 1.966 39.952 38.000 -0.024 0.000 1.289 16 I HN 0.475 nan 8.210 nan 0.000 0.436 17 R N 5.684 126.184 120.500 0.001 0.000 2.437 17 R HA 0.728 5.070 4.340 0.003 0.000 0.310 17 R C -1.171 175.138 176.300 0.015 0.000 0.955 17 R CA -0.641 55.464 56.100 0.008 0.000 0.851 17 R CB 2.066 32.366 30.300 0.000 0.000 1.161 17 R HN 0.461 nan 8.270 nan 0.000 0.446 18 L N 4.341 125.580 121.223 0.027 0.000 2.322 18 L HA 0.507 4.849 4.340 0.003 0.000 0.281 18 L C -0.202 176.671 176.870 0.006 0.000 1.014 18 L CA -0.699 54.165 54.840 0.040 0.000 0.815 18 L CB 1.516 43.624 42.059 0.081 0.000 1.247 18 L HN 0.423 nan 8.230 nan 0.000 0.421 22 G N 2.338 111.199 108.800 0.101 0.000 2.547 22 G HA2 -0.366 3.596 3.960 0.003 0.000 0.221 22 G HA3 -0.366 3.596 3.960 0.003 0.000 0.221 22 G C 1.462 176.393 174.900 0.052 0.000 1.140 22 G CA 1.533 46.668 45.100 0.058 0.000 0.760 22 G HN 0.642 nan 8.290 nan 0.000 0.583 23 K N 0.372 120.810 120.400 0.062 0.000 2.365 23 K HA 0.080 4.402 4.320 0.003 0.000 0.199 23 K C 1.826 178.441 176.600 0.025 0.000 1.045 23 K CA 1.369 57.674 56.287 0.030 0.000 0.962 23 K CB -0.057 32.449 32.500 0.009 0.000 0.759 23 K HN 0.382 nan 8.250 nan 0.000 0.469 24 E N 0.805 121.033 120.200 0.046 0.000 2.385 24 E HA -0.025 4.326 4.350 0.003 0.000 0.194 24 E C 1.690 178.297 176.600 0.013 0.000 1.013 24 E CA 0.320 56.738 56.400 0.030 0.000 0.866 24 E CB 0.373 30.104 29.700 0.052 0.000 0.832 24 E HN 0.098 nan 8.360 nan 0.000 0.500 25 V N 0.564 120.488 119.914 0.015 0.000 2.535 25 V HA -0.059 4.063 4.120 0.003 0.000 0.246 25 V C 2.318 178.412 176.094 0.000 0.000 1.045 25 V CA 1.675 63.978 62.300 0.005 0.000 1.058 25 V CB -0.513 31.314 31.823 0.007 0.000 0.689 25 V HN 0.364 nan 8.190 nan 0.000 0.461 26 G N -0.683 108.118 108.800 0.002 0.000 2.475 26 G HA2 -0.327 3.635 3.960 0.003 0.000 0.220 26 G HA3 -0.327 3.635 3.960 0.003 0.000 0.220 26 G C 1.896 176.793 174.900 -0.006 0.000 1.125 26 G CA 1.424 46.523 45.100 -0.001 0.000 0.755 26 G HN 0.497 nan 8.290 nan 0.000 0.565 27 S N -0.253 115.442 115.700 -0.008 0.000 2.428 27 S HA 0.049 4.521 4.470 0.003 0.000 0.230 27 S C 2.323 176.913 174.600 -0.018 0.000 1.014 27 S CA 0.721 58.913 58.200 -0.013 0.000 0.957 27 S CB -0.190 63.000 63.200 -0.016 0.000 0.784 27 S HN 0.398 nan 8.310 nan 0.000 0.499 28 I N 0.646 121.206 120.570 -0.018 0.000 2.480 28 I HA -0.027 4.145 4.170 0.003 0.000 0.251 28 I C 2.013 178.120 176.117 -0.016 0.000 1.124 28 I CA 0.758 62.044 61.300 -0.022 0.000 1.444 28 I CB -0.206 37.780 38.000 -0.024 0.000 1.098 28 I HN 0.292 nan 8.210 nan 0.000 0.428 29 I N 0.453 121.016 120.570 -0.011 0.000 2.193 29 I HA 0.001 4.173 4.170 0.003 0.000 0.240 29 I C 1.226 177.338 176.117 -0.008 0.000 1.084 29 I CA 0.943 62.239 61.300 -0.008 0.000 1.365 29 I CB -0.767 37.230 38.000 -0.005 0.000 1.064 29 I HN 0.388 nan 8.210 nan 0.000 0.410 30 G N 1.263 110.058 108.800 -0.008 0.000 2.699 30 G HA2 -0.186 3.776 3.960 0.003 0.000 0.686 30 G HA3 -0.186 3.776 3.960 0.003 0.000 0.686 30 G C -0.541 174.356 174.900 -0.006 0.000 1.301 30 G CA -0.854 44.242 45.100 -0.008 0.000 0.816 30 G HN 0.263 nan 8.290 nan 0.000 0.595 31 K N 1.056 121.452 120.400 -0.006 0.000 2.504 31 K HA 0.165 4.487 4.320 0.003 0.000 0.278 31 K C 1.089 177.687 176.600 -0.004 0.000 1.025 31 K CA 1.074 57.358 56.287 -0.004 0.000 1.093 31 K CB 0.192 32.690 32.500 -0.004 0.000 0.873 31 K HN 0.739 nan 8.250 nan 0.000 0.483 32 K N 1.059 121.458 120.400 -0.003 0.000 3.274 32 K HA -0.277 4.045 4.320 0.003 0.000 0.305 32 K C 0.710 177.309 176.600 -0.002 0.000 1.225 32 K CA 0.706 56.992 56.287 -0.002 0.000 0.904 32 K CB -1.556 30.943 32.500 -0.002 0.000 1.227 32 K HN 1.159 nan 8.250 nan 0.000 0.453 33 G N 0.575 109.373 108.800 -0.003 0.000 2.136 33 G HA2 -0.346 3.616 3.960 0.003 0.000 0.242 33 G HA3 -0.346 3.616 3.960 0.003 0.000 0.242 33 G C 0.580 175.478 174.900 -0.004 0.000 0.989 33 G CA 0.881 45.979 45.100 -0.003 0.000 0.682 33 G HN 0.709 nan 8.290 nan 0.000 0.522 34 E N 0.017 120.214 120.200 -0.004 0.000 2.107 34 E HA -0.037 4.315 4.350 0.003 0.000 0.191 34 E C 2.365 178.962 176.600 -0.006 0.000 0.982 34 E CA 1.442 57.839 56.400 -0.005 0.000 0.809 34 E CB -0.413 29.285 29.700 -0.004 0.000 0.756 34 E HN 0.640 nan 8.360 nan 0.000 0.459 35 S N 0.790 116.485 115.700 -0.008 0.000 2.348 35 S HA -0.145 4.327 4.470 0.003 0.000 0.221 35 S C 2.185 176.779 174.600 -0.011 0.000 1.033 35 S CA 1.261 59.454 58.200 -0.011 0.000 1.010 35 S CB -0.316 62.876 63.200 -0.015 0.000 0.891 35 S HN 0.280 nan 8.310 nan 0.000 0.442 36 V N 1.680 121.588 119.914 -0.010 0.000 2.515 36 V HA -0.070 4.052 4.120 0.003 0.000 0.250 36 V C 2.479 178.570 176.094 -0.004 0.000 1.058 36 V CA 2.381 64.676 62.300 -0.008 0.000 1.064 36 V CB -0.733 31.087 31.823 -0.006 0.000 0.675 36 V HN 0.633 nan 8.190 nan 0.000 0.461 37 K N 0.387 120.785 120.400 -0.003 0.000 2.032 37 K HA -0.215 4.107 4.320 0.003 0.000 0.209 37 K C 1.443 178.043 176.600 -0.001 0.000 1.048 37 K CA 1.468 57.754 56.287 -0.001 0.000 0.927 37 K CB -0.139 32.361 32.500 -0.001 0.000 0.712 37 K HN 0.419 nan 8.250 nan 0.000 0.441 41 E N 1.456 121.661 120.200 0.008 0.000 2.033 41 E HA -0.078 4.274 4.350 0.003 0.000 0.189 41 E C 1.266 177.872 176.600 0.011 0.000 0.979 41 E CA 1.026 57.431 56.400 0.008 0.000 0.802 41 E CB 0.183 29.887 29.700 0.006 0.000 0.763 41 E HN 0.264 nan 8.360 nan 0.000 0.449 42 E N 0.558 120.765 120.200 0.011 0.000 2.106 42 E HA -0.132 4.220 4.350 0.003 0.000 0.192 42 E C 2.239 178.852 176.600 0.021 0.000 0.984 42 E CA 1.362 57.770 56.400 0.014 0.000 0.806 42 E CB 0.023 29.730 29.700 0.011 0.000 0.750 42 E HN 0.165 nan 8.360 nan 0.000 0.458 43 S N -0.773 114.940 115.700 0.022 0.000 2.446 43 S HA 0.083 4.555 4.470 0.003 0.000 0.225 43 S C 1.765 176.387 174.600 0.036 0.000 1.016 43 S CA 0.634 58.853 58.200 0.032 0.000 0.943 43 S CB 0.329 63.548 63.200 0.032 0.000 0.786 43 S HN 0.334 nan 8.310 nan 0.000 0.508 44 G N 1.063 109.880 108.800 0.028 0.000 2.153 44 G HA2 -0.068 3.894 3.960 0.003 0.000 0.252 44 G HA3 -0.068 3.894 3.960 0.003 0.000 0.252 44 G C 0.140 175.057 174.900 0.028 0.000 0.994 44 G CA 0.171 45.286 45.100 0.026 0.000 0.698 44 G HN 1.322 nan 8.290 nan 0.000 0.521 45 A N -0.445 122.393 122.820 0.030 0.000 2.312 45 A HA 0.832 5.154 4.320 0.003 0.000 0.328 45 A C 0.521 178.119 177.584 0.022 0.000 1.158 45 A CA -0.382 51.673 52.037 0.030 0.000 0.821 45 A CB 0.705 19.728 19.000 0.038 0.000 1.170 45 A HN 0.517 nan 8.150 nan 0.000 0.490 46 R N 1.358 121.870 120.500 0.019 0.000 2.370 46 R HA 0.395 4.737 4.340 0.003 0.000 0.309 46 R C -1.055 175.255 176.300 0.016 0.000 1.059 46 R CA 0.292 56.401 56.100 0.015 0.000 0.981 46 R CB -0.002 30.305 30.300 0.013 0.000 0.972 46 R HN 0.650 nan 8.270 nan 0.000 0.437 47 I N 3.627 124.205 120.570 0.014 0.000 2.406 47 I HA 0.257 4.428 4.170 0.003 0.000 0.290 47 I C -0.586 175.537 176.117 0.010 0.000 0.999 47 I CA -0.864 60.444 61.300 0.014 0.000 1.124 47 I CB 1.998 40.006 38.000 0.013 0.000 1.289 47 I HN 0.587 nan 8.210 nan 0.000 0.441 48 N N 6.940 125.646 118.700 0.010 0.000 2.354 48 N HA 0.600 5.342 4.740 0.003 0.000 0.287 48 N C -1.450 174.063 175.510 0.006 0.000 1.016 48 N CA -0.446 52.608 53.050 0.007 0.000 0.871 48 N CB 1.539 40.029 38.487 0.006 0.000 1.299 48 N HN 0.490 nan 8.380 nan 0.000 0.482 49 I N 2.396 122.968 120.570 0.003 0.000 2.378 49 I HA 0.295 4.467 4.170 0.003 0.000 0.291 49 I C 0.464 176.582 176.117 0.001 0.000 0.992 49 I CA -0.884 60.417 61.300 0.002 0.000 1.154 49 I CB 1.680 39.681 38.000 0.001 0.000 1.315 49 I HN 0.636 nan 8.210 nan 0.000 0.448 50 S N 3.334 119.034 115.700 -0.000 0.000 2.576 50 S HA 0.046 4.518 4.470 0.003 0.000 0.272 50 S C 0.862 175.462 174.600 -0.000 0.000 1.352 50 S CA -0.287 57.913 58.200 -0.001 0.000 1.021 50 S CB 1.344 64.542 63.200 -0.002 0.000 0.887 50 S HN 0.745 nan 8.310 nan 0.000 0.542 51 E N 1.901 122.101 120.200 0.000 0.000 2.072 51 E HA 0.111 4.463 4.350 0.003 0.000 0.190 51 E C 1.277 177.877 176.600 0.001 0.000 0.982 51 E CA 0.659 57.059 56.400 0.001 0.000 0.803 51 E CB -0.668 29.032 29.700 0.001 0.000 0.755 51 E HN 0.880 nan 8.360 nan 0.000 0.453 52 G N 1.616 110.417 108.800 0.001 0.000 2.414 52 G HA2 -0.154 3.808 3.960 0.003 0.000 0.236 52 G HA3 -0.154 3.808 3.960 0.003 0.000 0.236 52 G C 0.328 175.230 174.900 0.004 0.000 1.293 52 G CA -0.009 45.093 45.100 0.002 0.000 0.869 52 G HN 0.401 nan 8.290 nan 0.000 0.556 53 N N 0.821 119.523 118.700 0.004 0.000 2.719 53 N HA -0.101 4.641 4.740 0.003 0.000 0.207 53 N C 0.095 175.610 175.510 0.009 0.000 1.551 53 N CA -0.054 52.999 53.050 0.006 0.000 0.914 53 N CB -0.557 37.933 38.487 0.005 0.000 1.215 53 N HN 0.223 nan 8.380 nan 0.000 0.480 54 C N 0.702 120.008 119.300 0.009 0.000 2.365 54 C HA 0.374 4.836 4.460 0.003 0.000 0.351 54 C C -0.883 174.117 174.990 0.017 0.000 1.240 54 C CA -1.549 57.475 59.018 0.010 0.000 2.062 54 C CB 0.901 28.644 27.740 0.005 0.000 2.387 54 C HN 0.270 nan 8.230 nan 0.000 0.537 55 P HA -0.030 nan 4.420 nan 0.000 0.221 55 P C -0.349 176.973 177.300 0.037 0.000 1.145 55 P CA 1.472 64.596 63.100 0.040 0.000 0.795 55 P CB 0.121 31.844 31.700 0.038 0.000 0.775 56 E N 0.236 120.440 120.200 0.007 0.000 2.216 56 E HA 0.274 4.626 4.350 0.003 0.000 0.260 56 E C -0.027 176.559 176.600 -0.022 0.000 0.880 56 E CA -0.415 55.969 56.400 -0.025 0.000 0.765 56 E CB 1.856 31.535 29.700 -0.035 0.000 1.174 56 E HN 0.126 nan 8.360 nan 0.000 0.417 57 R N 2.160 122.644 120.500 -0.028 0.000 2.828 57 R HA 0.657 4.999 4.340 0.003 0.000 0.264 57 R C 0.193 176.479 176.300 -0.024 0.000 1.022 57 R CA -0.949 55.140 56.100 -0.018 0.000 1.021 57 R CB 1.437 31.732 30.300 -0.009 0.000 1.163 57 R HN 0.428 nan 8.270 nan 0.000 0.494 58 I N 2.299 122.860 120.570 -0.014 0.000 2.447 58 I HA 0.382 4.554 4.170 0.003 0.000 0.287 58 I C -0.204 175.912 176.117 -0.002 0.000 1.023 58 I CA -0.611 60.683 61.300 -0.010 0.000 1.083 58 I CB 1.786 39.781 38.000 -0.009 0.000 1.245 58 I HN 0.304 nan 8.210 nan 0.000 0.434 59 I N 5.633 126.205 120.570 0.004 0.000 2.312 59 I HA 0.274 4.446 4.170 0.003 0.000 0.290 59 I C -0.130 175.998 176.117 0.018 0.000 1.008 59 I CA -0.246 61.061 61.300 0.012 0.000 1.226 59 I CB 1.446 39.457 38.000 0.017 0.000 1.371 59 I HN 0.494 nan 8.210 nan 0.000 0.468 60 T N 7.508 122.071 114.554 0.015 0.000 2.767 60 T HA 0.561 4.913 4.350 0.003 0.000 0.284 60 T C -0.137 174.575 174.700 0.021 0.000 0.973 60 T CA -0.490 61.620 62.100 0.016 0.000 0.996 60 T CB 0.914 69.787 68.868 0.009 0.000 0.927 60 T HN 0.292 nan 8.240 nan 0.000 0.456 61 L N 2.806 124.045 121.223 0.026 0.000 2.305 61 L HA 0.822 5.164 4.340 0.003 0.000 0.284 61 L C 0.077 176.961 176.870 0.023 0.000 1.013 61 L CA -0.904 53.954 54.840 0.031 0.000 0.819 61 L CB 1.314 43.402 42.059 0.048 0.000 1.227 61 L HN 0.734 nan 8.230 nan 0.000 0.417 62 A N 2.288 125.121 122.820 0.021 0.000 2.515 62 A HA 1.026 5.348 4.320 0.003 0.000 0.296 62 A C -0.133 177.463 177.584 0.020 0.000 1.094 62 A CA -0.046 52.001 52.037 0.017 0.000 0.718 62 A CB 2.028 21.035 19.000 0.012 0.000 1.307 62 A HN 0.943 nan 8.150 nan 0.000 0.408 63 G N -0.336 108.474 108.800 0.018 0.000 2.343 63 G HA2 0.326 4.288 3.960 0.003 0.000 0.465 63 G HA3 0.326 4.288 3.960 0.003 0.000 0.465 63 G C -3.446 171.467 174.900 0.022 0.000 1.282 63 G CA -0.513 44.599 45.100 0.020 0.000 0.996 63 G HN 0.737 nan 8.290 nan 0.000 0.521 64 P HA 0.154 nan 4.420 nan 0.000 0.266 64 P C 1.551 178.871 177.300 0.034 0.000 1.195 64 P CA 0.833 63.947 63.100 0.023 0.000 0.768 64 P CB 0.570 32.283 31.700 0.022 0.000 0.838 65 T N 0.357 114.928 114.554 0.028 0.000 2.721 65 T HA -0.292 4.059 4.350 0.003 0.000 0.268 65 T C 1.268 176.016 174.700 0.079 0.000 1.038 65 T CA 2.009 64.133 62.100 0.040 0.000 1.145 65 T CB -1.258 67.618 68.868 0.015 0.000 0.858 65 T HN 0.556 nan 8.240 nan 0.000 0.459 66 N N 2.262 121.001 118.700 0.065 0.000 2.331 66 N HA 0.192 4.934 4.740 0.003 0.000 0.180 66 N C 2.046 177.638 175.510 0.138 0.000 1.019 66 N CA 0.840 53.947 53.050 0.095 0.000 0.881 66 N CB -0.515 37.998 38.487 0.043 0.000 0.972 66 N HN 0.525 nan 8.380 nan 0.000 0.435 67 A N 0.889 123.766 122.820 0.095 0.000 1.929 67 A HA 0.111 4.432 4.320 0.003 0.000 0.216 67 A C 2.192 179.834 177.584 0.098 0.000 1.176 67 A CA 0.664 52.752 52.037 0.086 0.000 0.628 67 A CB -0.665 18.368 19.000 0.055 0.000 0.816 67 A HN 0.330 nan 8.150 nan 0.000 0.444 68 I N -1.841 118.789 120.570 0.099 0.000 2.226 68 I HA -0.233 3.939 4.170 0.003 0.000 0.245 68 I C 2.324 178.529 176.117 0.146 0.000 1.100 68 I CA 1.539 62.897 61.300 0.098 0.000 1.374 68 I CB -0.305 37.734 38.000 0.065 0.000 1.057 68 I HN 0.434 nan 8.210 nan 0.000 0.413 69 F N 1.862 121.841 119.950 0.049 0.000 2.134 69 F HA -0.214 4.314 4.527 0.001 0.000 0.299 69 F C 2.456 178.339 175.800 0.138 0.000 1.097 69 F CA 1.689 59.741 58.000 0.088 0.000 1.264 69 F CB -0.175 38.853 39.000 0.046 0.000 1.001 69 F HN -0.158 nan 8.300 nan 0.000 0.479 70 K N 0.059 120.581 120.400 0.203 0.000 2.032 70 K HA -0.189 4.133 4.320 0.003 0.000 0.209 70 K C 2.301 178.915 176.600 0.023 0.000 1.048 70 K CA 1.292 57.641 56.287 0.103 0.000 0.927 70 K CB -0.592 31.973 32.500 0.107 0.000 0.712 70 K HN 0.357 nan 8.250 nan 0.000 0.441 71 A N 1.209 124.056 122.820 0.044 0.000 1.877 71 A HA -0.191 4.130 4.320 0.003 0.000 0.216 71 A C 2.003 179.595 177.584 0.014 0.000 1.186 71 A CA 1.253 53.307 52.037 0.028 0.000 0.620 71 A CB -0.808 18.221 19.000 0.048 0.000 0.822 71 A HN 0.324 nan 8.150 nan 0.000 0.443 72 F N 1.095 120.962 119.950 -0.138 0.000 2.087 72 F HA -0.046 4.483 4.527 0.002 0.000 0.299 72 F C 1.736 177.391 175.800 -0.241 0.000 1.100 72 F CA 0.487 58.371 58.000 -0.193 0.000 1.226 72 F CB -0.695 38.145 39.000 -0.266 0.000 0.983 72 F HN 0.315 nan 8.300 nan 0.000 0.479 76 I N 1.952 122.264 120.570 -0.431 0.000 2.151 76 I HA -0.287 3.885 4.170 0.003 0.000 0.243 76 I C 2.025 178.019 176.117 -0.205 0.000 1.080 76 I CA 1.950 63.029 61.300 -0.368 0.000 1.339 76 I CB -1.044 36.674 38.000 -0.469 0.000 1.039 76 I HN 0.340 nan 8.210 nan 0.000 0.409 77 D N 1.063 121.358 120.400 -0.174 0.000 2.133 77 D HA -0.204 4.438 4.640 0.003 0.000 0.192 77 D C 2.188 178.436 176.300 -0.087 0.000 1.001 77 D CA 1.326 55.262 54.000 -0.107 0.000 0.844 77 D CB -0.085 40.665 40.800 -0.085 0.000 0.944 77 D HN 0.183 nan 8.370 nan 0.000 0.447 78 K N 0.381 120.725 120.400 -0.092 0.000 2.025 78 K HA 0.006 4.328 4.320 0.003 0.000 0.207 78 K C 2.423 178.984 176.600 -0.066 0.000 1.049 78 K CA 0.277 56.523 56.287 -0.069 0.000 0.933 78 K CB -0.763 31.700 32.500 -0.062 0.000 0.714 78 K HN 0.253 nan 8.250 nan 0.000 0.438 79 L N 0.814 121.986 121.223 -0.085 0.000 2.187 79 L HA -0.177 4.165 4.340 0.003 0.000 0.213 79 L C 2.136 178.971 176.870 -0.059 0.000 1.100 79 L CA 1.214 56.011 54.840 -0.070 0.000 0.765 79 L CB -0.313 41.693 42.059 -0.088 0.000 0.904 79 L HN 0.250 nan 8.230 nan 0.000 0.437 80 E N -0.440 119.720 120.200 -0.067 0.000 2.285 80 E HA -0.068 4.284 4.350 0.003 0.000 0.194 80 E C 0.658 177.236 176.600 -0.038 0.000 0.997 80 E CA 0.026 56.396 56.400 -0.051 0.000 0.845 80 E CB 0.283 29.950 29.700 -0.055 0.000 0.782 80 E HN 0.473 nan 8.360 nan 0.000 0.491 81 E N 0.000 120.178 120.200 -0.037 0.000 2.725 81 E HA 0.000 4.352 4.350 0.003 0.000 0.291 81 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 81 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 81 E HN 0.000 nan 8.360 nan 0.000 0.440