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 1ztg_1_C DATA FIRST_RESID 12 DATA SEQUENCE GILTIRLLMH GKEVGSIIGK KGESVKRIRE ESGARINISE GNCPERIITL DATA SEQUENCE TGPTNAIFKA FAMIIDKLEE DI 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 12 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 12 G C 0.000 174.902 174.900 0.003 0.000 0.000 12 G CA 0.000 45.100 45.100 0.000 0.000 0.000 13 I N 2.438 123.010 120.570 0.003 0.000 2.440 13 I HA 0.570 4.740 4.170 0.000 0.000 0.294 13 I C -0.151 175.969 176.117 0.004 0.000 0.995 13 I CA -1.014 60.289 61.300 0.006 0.000 1.306 13 I CB 1.854 39.857 38.000 0.006 0.000 1.407 13 I HN 0.166 nan 8.210 nan 0.000 0.501 14 L N 4.561 125.787 121.223 0.006 0.000 2.431 14 L HA 0.534 4.874 4.340 0.000 0.000 0.266 14 L C -0.867 176.005 176.870 0.002 0.000 0.978 14 L CA -0.187 54.654 54.840 0.002 0.000 0.822 14 L CB 2.334 44.393 42.059 0.001 0.000 1.310 14 L HN 0.641 nan 8.230 nan 0.000 0.409 15 T N 4.798 119.351 114.554 -0.002 0.000 2.794 15 T HA 0.614 4.964 4.350 0.000 0.000 0.280 15 T C -0.500 174.195 174.700 -0.009 0.000 0.987 15 T CA -0.355 61.743 62.100 -0.002 0.000 0.993 15 T CB 1.988 70.855 68.868 -0.001 0.000 0.939 15 T HN 0.390 nan 8.240 nan 0.000 0.449 16 I N 2.484 123.048 120.570 -0.010 0.000 2.534 16 I HA 0.484 4.654 4.170 0.000 0.000 0.288 16 I C -0.883 175.228 176.117 -0.011 0.000 1.077 16 I CA -0.849 60.438 61.300 -0.021 0.000 1.051 16 I CB 1.700 39.672 38.000 -0.045 0.000 1.234 16 I HN 0.409 nan 8.210 nan 0.000 0.425 17 R N 6.479 126.971 120.500 -0.013 0.000 2.312 17 R HA 0.686 5.026 4.340 0.000 0.000 0.311 17 R C -1.241 175.057 176.300 -0.002 0.000 1.004 17 R CA -0.301 55.796 56.100 -0.005 0.000 0.902 17 R CB 1.031 31.326 30.300 -0.008 0.000 1.073 17 R HN 0.535 nan 8.270 nan 0.000 0.457 18 L N 3.982 125.211 121.223 0.009 0.000 2.313 18 L HA 0.403 4.743 4.340 0.000 0.000 0.283 18 L C -0.744 176.120 176.870 -0.010 0.000 1.013 18 L CA -1.242 53.606 54.840 0.015 0.000 0.816 18 L CB 1.489 43.577 42.059 0.048 0.000 1.236 18 L HN 0.328 nan 8.230 nan 0.000 0.419 19 L N 5.230 126.436 121.223 -0.029 0.000 2.360 19 L HA 0.389 4.729 4.340 0.000 0.000 0.276 19 L C -0.317 176.491 176.870 -0.103 0.000 1.121 19 L CA 0.876 55.677 54.840 -0.064 0.000 0.845 19 L CB 0.394 42.407 42.059 -0.076 0.000 1.143 19 L HN 0.503 nan 8.230 nan 0.000 0.452 20 M N 4.452 123.984 119.600 -0.113 0.000 2.324 20 M HA 0.294 4.774 4.480 0.000 0.000 0.288 20 M C -0.717 175.520 176.300 -0.105 0.000 1.097 20 M CA -0.652 54.575 55.300 -0.121 0.000 0.928 20 M CB 1.812 34.386 32.600 -0.044 0.000 1.648 20 M HN 0.487 nan 8.290 nan 0.000 0.460 21 H N 1.064 120.132 119.070 -0.002 0.000 2.929 21 H HA 0.047 4.603 4.556 -0.000 0.000 0.358 21 H C 1.325 176.650 175.328 -0.005 0.000 1.111 21 H CA 1.331 57.377 56.048 -0.003 0.000 1.409 21 H CB 0.573 30.332 29.762 -0.005 0.000 1.373 21 H HN 0.966 nan 8.280 nan 0.000 0.610 22 G N 2.149 111.036 108.800 0.145 0.000 2.442 22 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 22 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 22 G C 1.660 176.591 174.900 0.051 0.000 1.141 22 G CA 0.793 45.935 45.100 0.070 0.000 0.763 22 G HN 0.543 nan 8.290 nan 0.000 0.554 23 K N 0.502 120.933 120.400 0.053 0.000 2.001 23 K HA -0.069 4.251 4.320 0.000 0.000 0.208 23 K C 2.360 178.980 176.600 0.033 0.000 1.048 23 K CA 1.361 57.663 56.287 0.025 0.000 0.932 23 K CB -0.252 32.246 32.500 -0.003 0.000 0.715 23 K HN 0.393 nan 8.250 nan 0.000 0.437 24 E N 0.283 120.522 120.200 0.066 0.000 2.048 24 E HA -0.222 4.128 4.350 0.000 0.000 0.202 24 E C 1.863 178.476 176.600 0.022 0.000 1.021 24 E CA 1.630 58.059 56.400 0.048 0.000 0.825 24 E CB -0.195 29.549 29.700 0.074 0.000 0.756 24 E HN 0.095 nan 8.360 nan 0.000 0.454 25 V N 0.561 120.491 119.914 0.027 0.000 3.186 25 V HA -0.121 3.999 4.120 0.000 0.000 0.270 25 V C 1.788 177.886 176.094 0.007 0.000 1.149 25 V CA 1.710 64.017 62.300 0.012 0.000 1.160 25 V CB -0.313 31.518 31.823 0.014 0.000 0.758 25 V HN 0.426 nan 8.190 nan 0.000 0.516 26 G N -1.656 107.149 108.800 0.009 0.000 2.426 26 G HA2 -0.192 3.768 3.960 0.000 0.000 0.214 26 G HA3 -0.192 3.768 3.960 0.000 0.000 0.214 26 G C 1.829 176.728 174.900 -0.002 0.000 1.156 26 G CA 0.934 46.036 45.100 0.003 0.000 0.802 26 G HN 0.496 nan 8.290 nan 0.000 0.534 27 S N 0.290 115.988 115.700 -0.004 0.000 2.355 27 S HA -0.073 4.397 4.470 0.000 0.000 0.222 27 S C 2.365 176.956 174.600 -0.015 0.000 1.031 27 S CA 0.957 59.151 58.200 -0.010 0.000 0.993 27 S CB -0.239 62.953 63.200 -0.014 0.000 0.859 27 S HN 0.214 nan 8.310 nan 0.000 0.453 28 I N 1.358 121.919 120.570 -0.016 0.000 2.454 28 I HA -0.022 4.148 4.170 0.000 0.000 0.254 28 I C 0.579 176.688 176.117 -0.013 0.000 1.156 28 I CA 1.107 62.395 61.300 -0.020 0.000 1.433 28 I CB -0.182 37.805 38.000 -0.022 0.000 1.082 28 I HN 0.283 nan 8.210 nan 0.000 0.432 29 I N 0.963 121.528 120.570 -0.008 0.000 2.517 29 I HA 0.234 4.404 4.170 0.000 0.000 0.289 29 I C 1.119 177.233 176.117 -0.005 0.000 1.149 29 I CA -0.627 60.670 61.300 -0.005 0.000 1.189 29 I CB -0.512 37.487 38.000 -0.002 0.000 1.641 29 I HN 0.041 nan 8.210 nan 0.000 0.560 30 G N 3.063 111.858 108.800 -0.007 0.000 2.855 30 G HA2 -0.011 3.949 3.960 0.000 0.000 0.248 30 G HA3 -0.011 3.949 3.960 0.000 0.000 0.248 30 G C 0.205 175.102 174.900 -0.005 0.000 1.243 30 G CA -0.531 44.565 45.100 -0.007 0.000 0.881 30 G HN 0.491 nan 8.290 nan 0.000 0.598 31 K N 0.928 121.325 120.400 -0.005 0.000 2.543 31 K HA -0.095 4.225 4.320 0.000 0.000 0.279 31 K C 0.765 177.364 176.600 -0.003 0.000 1.001 31 K CA 0.778 57.063 56.287 -0.003 0.000 1.088 31 K CB 0.330 32.828 32.500 -0.004 0.000 0.863 31 K HN 0.629 nan 8.250 nan 0.000 0.488 32 K N 0.319 120.718 120.400 -0.002 0.000 5.503 32 K HA -0.254 4.066 4.320 0.000 0.000 0.447 32 K C 0.976 177.575 176.600 -0.001 0.000 0.396 32 K CA 2.136 58.423 56.287 -0.001 0.000 1.904 32 K CB -1.346 31.153 32.500 -0.001 0.000 0.786 32 K HN 1.044 nan 8.250 nan 0.000 0.639 33 G N 0.464 109.263 108.800 -0.002 0.000 3.290 33 G HA2 -0.127 3.833 3.960 0.000 0.000 0.220 33 G HA3 -0.127 3.833 3.960 0.000 0.000 0.220 33 G C 0.451 175.350 174.900 -0.002 0.000 0.940 33 G CA 0.754 45.853 45.100 -0.002 0.000 0.884 33 G HN 0.298 nan 8.290 nan 0.000 0.649 34 E N 1.004 121.202 120.200 -0.003 0.000 2.204 34 E HA -0.060 4.290 4.350 0.000 0.000 0.194 34 E C 1.946 178.544 176.600 -0.004 0.000 0.989 34 E CA 1.779 58.177 56.400 -0.003 0.000 0.824 34 E CB -0.349 29.349 29.700 -0.003 0.000 0.756 34 E HN 0.343 nan 8.360 nan 0.000 0.477 35 S N 0.269 115.966 115.700 -0.006 0.000 2.357 35 S HA -0.086 4.384 4.470 0.000 0.000 0.221 35 S C 2.155 176.750 174.600 -0.008 0.000 1.031 35 S CA 1.405 59.599 58.200 -0.009 0.000 0.982 35 S CB -0.293 62.900 63.200 -0.012 0.000 0.853 35 S HN 0.314 nan 8.310 nan 0.000 0.458 36 V N 1.227 121.137 119.914 -0.006 0.000 2.427 36 V HA -0.075 4.046 4.120 0.000 0.000 0.248 36 V C 2.409 178.502 176.094 -0.001 0.000 1.051 36 V CA 1.878 64.175 62.300 -0.004 0.000 1.048 36 V CB -1.082 30.740 31.823 -0.002 0.000 0.666 36 V HN 0.413 nan 8.190 nan 0.000 0.456 37 K N 0.261 120.660 120.400 -0.000 0.000 2.015 37 K HA -0.275 4.045 4.320 0.000 0.000 0.216 37 K C 2.568 179.169 176.600 0.002 0.000 1.052 37 K CA 2.048 58.336 56.287 0.001 0.000 0.937 37 K CB -0.209 32.291 32.500 0.001 0.000 0.719 37 K HN 0.324 nan 8.250 nan 0.000 0.446 38 R N 0.469 120.969 120.500 0.000 0.000 2.103 38 R HA -0.164 4.177 4.340 0.000 0.000 0.234 38 R C 2.445 178.747 176.300 0.003 0.000 1.132 38 R CA 1.916 58.017 56.100 0.001 0.000 0.925 38 R CB -1.012 29.287 30.300 -0.002 0.000 0.842 38 R HN 0.348 nan 8.270 nan 0.000 0.430 39 I N 0.632 121.202 120.570 -0.000 0.000 2.423 39 I HA -0.279 3.891 4.170 0.000 0.000 0.254 39 I C 2.627 178.749 176.117 0.010 0.000 1.151 39 I CA 1.337 62.638 61.300 0.002 0.000 1.421 39 I CB -0.181 37.816 38.000 -0.006 0.000 1.079 39 I HN 0.149 nan 8.210 nan 0.000 0.431 40 R N 0.313 120.818 120.500 0.009 0.000 2.055 40 R HA -0.075 4.265 4.340 0.000 0.000 0.226 40 R C 2.179 178.487 176.300 0.013 0.000 1.135 40 R CA 1.161 57.268 56.100 0.012 0.000 0.959 40 R CB -0.339 29.967 30.300 0.009 0.000 0.854 40 R HN 0.376 nan 8.270 nan 0.000 0.431 41 E N 0.443 120.650 120.200 0.011 0.000 2.204 41 E HA -0.191 4.159 4.350 0.000 0.000 0.195 41 E C 1.478 178.086 176.600 0.013 0.000 0.990 41 E CA 0.932 57.339 56.400 0.011 0.000 0.821 41 E CB 0.163 29.868 29.700 0.008 0.000 0.750 41 E HN 0.324 nan 8.360 nan 0.000 0.477 42 E N -0.485 119.724 120.200 0.015 0.000 2.472 42 E HA -0.021 4.329 4.350 0.000 0.000 0.196 42 E C 1.527 178.142 176.600 0.026 0.000 1.033 42 E CA 0.410 56.821 56.400 0.018 0.000 0.886 42 E CB 0.448 30.157 29.700 0.015 0.000 0.944 42 E HN 0.126 nan 8.360 nan 0.000 0.492 43 S N -2.127 113.590 115.700 0.028 0.000 2.554 43 S HA 0.214 4.684 4.470 0.000 0.000 0.227 43 S C 1.574 176.197 174.600 0.038 0.000 1.050 43 S CA 0.532 58.756 58.200 0.040 0.000 0.927 43 S CB 0.787 64.015 63.200 0.046 0.000 0.859 43 S HN 0.257 nan 8.310 nan 0.000 0.494 44 G N 1.580 110.397 108.800 0.028 0.000 2.166 44 G HA2 -0.127 3.833 3.960 0.000 0.000 0.260 44 G HA3 -0.127 3.833 3.960 0.000 0.000 0.260 44 G C 0.328 175.243 174.900 0.026 0.000 0.986 44 G CA 0.293 45.408 45.100 0.025 0.000 0.683 44 G HN 1.353 nan 8.290 nan 0.000 0.527 45 A N -0.541 122.298 122.820 0.031 0.000 2.322 45 A HA 0.777 5.097 4.320 0.000 0.000 0.269 45 A C 0.673 178.271 177.584 0.023 0.000 1.094 45 A CA 0.059 52.114 52.037 0.030 0.000 0.807 45 A CB 0.449 19.473 19.000 0.039 0.000 1.047 45 A HN 0.652 nan 8.150 nan 0.000 0.487 46 R N 0.960 121.471 120.500 0.020 0.000 2.267 46 R HA 0.495 4.835 4.340 0.000 0.000 0.319 46 R C -1.291 175.018 176.300 0.016 0.000 1.067 46 R CA 0.113 56.222 56.100 0.015 0.000 0.936 46 R CB 0.012 30.319 30.300 0.012 0.000 1.006 46 R HN 0.628 nan 8.270 nan 0.000 0.452 47 I N 3.978 124.556 120.570 0.014 0.000 2.418 47 I HA 0.308 4.478 4.170 0.000 0.000 0.287 47 I C -0.450 175.673 176.117 0.010 0.000 1.008 47 I CA -0.761 60.548 61.300 0.014 0.000 1.104 47 I CB 1.832 39.841 38.000 0.015 0.000 1.264 47 I HN 0.557 nan 8.210 nan 0.000 0.438 48 N N 6.793 125.498 118.700 0.009 0.000 2.240 48 N HA 0.679 5.419 4.740 0.000 0.000 0.302 48 N C -1.422 174.091 175.510 0.005 0.000 1.106 48 N CA -0.450 52.604 53.050 0.006 0.000 0.778 48 N CB 2.608 41.099 38.487 0.006 0.000 1.431 48 N HN 0.435 nan 8.380 nan 0.000 0.479 49 I N 1.337 121.909 120.570 0.004 0.000 2.534 49 I HA 0.151 4.321 4.170 0.000 0.000 0.286 49 I C 0.238 176.357 176.117 0.003 0.000 1.094 49 I CA -0.716 60.586 61.300 0.003 0.000 1.055 49 I CB 1.846 39.848 38.000 0.003 0.000 1.225 49 I HN 0.468 nan 8.210 nan 0.000 0.435 50 S N 5.087 120.789 115.700 0.002 0.000 2.563 50 S HA 0.174 4.644 4.470 0.000 0.000 0.284 50 S C -0.013 174.589 174.600 0.004 0.000 1.331 50 S CA -0.550 57.651 58.200 0.003 0.000 1.047 50 S CB 0.693 63.894 63.200 0.002 0.000 0.859 50 S HN 0.653 nan 8.310 nan 0.000 0.514 51 E N 1.268 121.470 120.200 0.004 0.000 2.254 51 E HA 0.631 4.981 4.350 0.000 0.000 0.258 51 E C 0.358 176.961 176.600 0.005 0.000 1.033 51 E CA -0.697 55.705 56.400 0.005 0.000 0.893 51 E CB 0.648 30.351 29.700 0.004 0.000 1.204 51 E HN 1.521 nan 8.360 nan 0.000 0.425 52 G N 1.147 109.951 108.800 0.006 0.000 2.777 52 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 52 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 52 G C -0.074 174.831 174.900 0.009 0.000 1.177 52 G CA -0.224 44.880 45.100 0.007 0.000 0.775 52 G HN 0.696 nan 8.290 nan 0.000 0.613 53 N N -2.749 115.957 118.700 0.010 0.000 2.713 53 N HA -0.216 4.524 4.740 0.000 0.000 0.251 53 N C 0.275 175.791 175.510 0.011 0.000 1.117 53 N CA 1.807 54.862 53.050 0.009 0.000 0.770 53 N CB -1.608 36.883 38.487 0.006 0.000 1.137 53 N HN 1.731 nan 8.380 nan 0.000 0.566 54 C N -0.380 118.929 119.300 0.014 0.000 2.441 54 C HA 0.538 4.998 4.460 0.000 0.000 0.318 54 C C -1.004 174.002 174.990 0.027 0.000 1.222 54 C CA -1.633 57.395 59.018 0.017 0.000 1.474 54 C CB 1.213 28.961 27.740 0.014 0.000 2.125 54 C HN 0.085 nan 8.230 nan 0.000 0.479 55 P HA -0.068 nan 4.420 nan 0.000 0.215 55 P C -0.125 177.224 177.300 0.082 0.000 1.157 55 P CA 1.556 64.690 63.100 0.056 0.000 0.874 55 P CB 0.125 31.857 31.700 0.053 0.000 0.790 56 E N 0.245 120.476 120.200 0.051 0.000 2.204 56 E HA 0.330 4.680 4.350 0.000 0.000 0.276 56 E C 0.195 176.801 176.600 0.010 0.000 0.974 56 E CA -0.304 56.111 56.400 0.025 0.000 0.815 56 E CB 1.117 30.819 29.700 0.005 0.000 1.119 56 E HN 0.046 nan 8.360 nan 0.000 0.393 57 R N 2.197 122.694 120.500 -0.005 0.000 2.575 57 R HA 0.479 4.819 4.340 0.000 0.000 0.293 57 R C -0.211 176.080 176.300 -0.015 0.000 0.983 57 R CA -0.894 55.204 56.100 -0.004 0.000 0.887 57 R CB 1.493 31.795 30.300 0.004 0.000 1.184 57 R HN 0.414 nan 8.270 nan 0.000 0.445 58 I N 4.263 124.827 120.570 -0.010 0.000 2.365 58 I HA 0.382 4.552 4.170 0.000 0.000 0.291 58 I C 0.648 176.764 176.117 -0.003 0.000 1.004 58 I CA -0.594 60.700 61.300 -0.009 0.000 1.311 58 I CB 0.672 38.668 38.000 -0.006 0.000 1.401 58 I HN 0.472 nan 8.210 nan 0.000 0.491 59 I N 5.664 126.234 120.570 -0.000 0.000 2.359 59 I HA 0.192 4.362 4.170 0.000 0.000 0.284 59 I C 0.026 176.150 176.117 0.012 0.000 1.018 59 I CA -0.284 61.021 61.300 0.007 0.000 1.173 59 I CB 1.237 39.243 38.000 0.010 0.000 1.326 59 I HN 0.518 nan 8.210 nan 0.000 0.462 60 T N 7.196 121.756 114.554 0.009 0.000 2.771 60 T HA 0.559 4.909 4.350 0.000 0.000 0.291 60 T C -0.102 174.606 174.700 0.014 0.000 0.954 60 T CA -0.432 61.673 62.100 0.009 0.000 1.045 60 T CB 0.873 69.744 68.868 0.005 0.000 0.917 60 T HN 0.296 nan 8.240 nan 0.000 0.484 61 L N 3.714 124.947 121.223 0.016 0.000 2.316 61 L HA 0.465 4.806 4.340 0.000 0.000 0.280 61 L C 0.013 176.892 176.870 0.015 0.000 1.006 61 L CA -0.774 54.079 54.840 0.022 0.000 0.836 61 L CB 1.334 43.413 42.059 0.034 0.000 1.221 61 L HN 0.651 nan 8.230 nan 0.000 0.418 62 T N 1.209 115.773 114.554 0.016 0.000 2.829 62 T HA 0.883 5.233 4.350 0.000 0.000 0.280 62 T C 0.235 174.945 174.700 0.018 0.000 0.999 62 T CA -0.676 61.432 62.100 0.013 0.000 0.983 62 T CB 2.153 71.027 68.868 0.010 0.000 0.968 62 T HN 0.914 nan 8.240 nan 0.000 0.446 63 G N 2.858 111.668 108.800 0.017 0.000 2.359 63 G HA2 0.401 4.361 3.960 0.000 0.000 0.293 63 G HA3 0.401 4.361 3.960 0.000 0.000 0.293 63 G C -3.394 171.520 174.900 0.022 0.000 1.300 63 G CA -1.039 44.073 45.100 0.021 0.000 0.888 63 G HN 0.567 nan 8.290 nan 0.000 0.541 64 P HA 0.218 nan 4.420 nan 0.000 0.272 64 P C 1.123 178.445 177.300 0.036 0.000 1.223 64 P CA 0.322 63.436 63.100 0.023 0.000 0.784 64 P CB 0.723 32.434 31.700 0.020 0.000 0.923 65 T N 1.122 115.695 114.554 0.031 0.000 2.592 65 T HA -0.214 4.136 4.350 0.000 0.000 0.267 65 T C 1.686 176.439 174.700 0.088 0.000 1.060 65 T CA 1.885 64.015 62.100 0.049 0.000 1.167 65 T CB -0.796 68.084 68.868 0.020 0.000 0.863 65 T HN 0.512 nan 8.240 nan 0.000 0.431 66 N N 1.166 119.901 118.700 0.058 0.000 2.061 66 N HA -0.104 4.636 4.740 0.000 0.000 0.193 66 N C 2.164 177.746 175.510 0.120 0.000 1.030 66 N CA 1.539 54.636 53.050 0.077 0.000 0.856 66 N CB -0.593 37.914 38.487 0.035 0.000 1.023 66 N HN 0.475 nan 8.380 nan 0.000 0.424 67 A N 1.534 124.405 122.820 0.085 0.000 1.902 67 A HA -0.109 4.211 4.320 0.000 0.000 0.217 67 A C 2.168 179.813 177.584 0.101 0.000 1.181 67 A CA 0.937 53.023 52.037 0.081 0.000 0.623 67 A CB -0.402 18.629 19.000 0.052 0.000 0.818 67 A HN 0.117 nan 8.150 nan 0.000 0.443 68 I N -1.573 119.059 120.570 0.103 0.000 2.127 68 I HA -0.207 3.963 4.170 0.000 0.000 0.241 68 I C 2.334 178.542 176.117 0.152 0.000 1.075 68 I CA 1.345 62.705 61.300 0.100 0.000 1.334 68 I CB -1.582 36.459 38.000 0.068 0.000 1.040 68 I HN 0.416 nan 8.210 nan 0.000 0.405 69 F N 1.672 121.657 119.950 0.058 0.000 2.171 69 F HA -0.199 4.328 4.527 0.000 0.000 0.300 69 F C 2.504 178.393 175.800 0.148 0.000 1.090 69 F CA 1.584 59.650 58.000 0.110 0.000 1.293 69 F CB -0.110 38.927 39.000 0.062 0.000 1.013 69 F HN -0.013 nan 8.300 nan 0.000 0.486 70 K N -0.009 120.565 120.400 0.289 0.000 1.991 70 K HA -0.214 4.106 4.320 0.000 0.000 0.212 70 K C 2.316 178.973 176.600 0.095 0.000 1.049 70 K CA 1.459 57.856 56.287 0.183 0.000 0.932 70 K CB -0.711 31.867 32.500 0.130 0.000 0.717 70 K HN 0.302 nan 8.250 nan 0.000 0.441 71 A N 1.260 124.131 122.820 0.086 0.000 1.883 71 A HA -0.219 4.101 4.320 0.000 0.000 0.217 71 A C 2.051 179.654 177.584 0.033 0.000 1.186 71 A CA 1.520 53.588 52.037 0.051 0.000 0.624 71 A CB -0.860 18.175 19.000 0.060 0.000 0.822 71 A HN 0.361 nan 8.150 nan 0.000 0.444 72 F N 0.963 120.838 119.950 -0.126 0.000 2.043 72 F HA -0.205 4.322 4.527 0.000 0.000 0.297 72 F C 2.612 178.276 175.800 -0.227 0.000 1.121 72 F CA 1.572 59.446 58.000 -0.211 0.000 1.199 72 F CB -0.720 38.066 39.000 -0.356 0.000 0.968 72 F HN 0.261 nan 8.300 nan 0.000 0.478 73 A N 0.391 123.072 122.820 -0.230 0.000 1.883 73 A HA -0.236 4.085 4.320 0.000 0.000 0.217 73 A C 2.326 179.793 177.584 -0.196 0.000 1.186 73 A CA 2.033 53.918 52.037 -0.253 0.000 0.624 73 A CB -0.892 18.082 19.000 -0.044 0.000 0.822 73 A HN 0.524 nan 8.150 nan 0.000 0.444 74 M N -0.984 118.550 119.600 -0.109 0.000 2.267 74 M HA -0.121 4.359 4.480 0.000 0.000 0.263 74 M C 2.026 178.253 176.300 -0.122 0.000 1.063 74 M CA 1.308 56.559 55.300 -0.081 0.000 1.090 74 M CB -0.539 32.039 32.600 -0.037 0.000 1.392 74 M HN 0.441 nan 8.290 nan 0.000 0.422 75 I N 0.081 120.540 120.570 -0.185 0.000 2.188 75 I HA -0.259 3.911 4.170 0.000 0.000 0.237 75 I C 2.237 178.202 176.117 -0.253 0.000 1.073 75 I CA 0.670 61.850 61.300 -0.200 0.000 1.359 75 I CB -0.269 37.599 38.000 -0.219 0.000 1.083 75 I HN 0.151 nan 8.210 nan 0.000 0.412 76 I N 0.993 121.305 120.570 -0.429 0.000 2.227 76 I HA -0.386 3.784 4.170 0.000 0.000 0.250 76 I C 2.075 178.065 176.117 -0.211 0.000 1.087 76 I CA 1.941 63.008 61.300 -0.387 0.000 1.352 76 I CB -1.481 36.205 38.000 -0.522 0.000 1.043 76 I HN 0.326 nan 8.210 nan 0.000 0.425 77 D N 0.583 120.878 120.400 -0.175 0.000 2.084 77 D HA -0.162 4.478 4.640 0.000 0.000 0.194 77 D C 2.297 178.549 176.300 -0.081 0.000 0.990 77 D CA 1.044 54.982 54.000 -0.103 0.000 0.826 77 D CB -0.046 40.707 40.800 -0.079 0.000 0.971 77 D HN 0.042 nan 8.370 nan 0.000 0.453 78 K N 0.366 120.715 120.400 -0.085 0.000 2.032 78 K HA -0.087 4.233 4.320 0.000 0.000 0.209 78 K C 2.199 178.765 176.600 -0.057 0.000 1.048 78 K CA 0.803 57.053 56.287 -0.061 0.000 0.927 78 K CB -0.593 31.872 32.500 -0.058 0.000 0.712 78 K HN 0.250 nan 8.250 nan 0.000 0.441 79 L N 0.456 121.635 121.223 -0.074 0.000 2.141 79 L HA -0.129 4.211 4.340 0.000 0.000 0.209 79 L C 2.556 179.395 176.870 -0.052 0.000 1.094 79 L CA 1.033 55.837 54.840 -0.060 0.000 0.763 79 L CB -0.354 41.661 42.059 -0.073 0.000 0.908 79 L HN 0.314 nan 8.230 nan 0.000 0.437 80 E N 1.223 121.386 120.200 -0.063 0.000 2.028 80 E HA -0.244 4.106 4.350 0.000 0.000 0.191 80 E C 1.646 178.226 176.600 -0.033 0.000 0.988 80 E CA 1.523 57.894 56.400 -0.048 0.000 0.799 80 E CB 0.116 29.783 29.700 -0.054 0.000 0.755 80 E HN 0.634 nan 8.360 nan 0.000 0.447 81 E N 0.411 120.591 120.200 -0.033 0.000 2.533 81 E HA -0.115 4.235 4.350 0.000 0.000 0.201 81 E C 0.832 177.420 176.600 -0.020 0.000 1.097 81 E CA 0.752 57.138 56.400 -0.024 0.000 0.887 81 E CB 0.115 29.802 29.700 -0.022 0.000 0.855 81 E HN 0.192 nan 8.360 nan 0.000 0.540 82 D N 0.792 121.179 120.400 -0.022 0.000 2.348 82 D HA 0.081 4.721 4.640 0.000 0.000 0.211 82 D C 1.185 177.476 176.300 -0.015 0.000 0.998 82 D CA 0.067 54.056 54.000 -0.018 0.000 0.873 82 D CB 0.042 40.830 40.800 -0.019 0.000 0.925 82 D HN 0.458 nan 8.370 nan 0.000 0.524 83 I N 0.000 120.561 120.570 -0.015 0.000 2.984 83 I HA 0.000 4.170 4.170 0.000 0.000 0.288 83 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 83 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 83 I HN 0.000 nan 8.210 nan 0.000 0.494