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 2z1c_1_C DATA FIRST_RESID 3 DATA SEQUENCE LAVPGKVIEV NGPVAVVDFG GVKREVRLDL MPDTKXGDWV IVHTGFAIEX DATA SEQUENCE LDEKKAMEIL EAWAEVEKAM EGF 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 3 L HA 0.000 nan 4.340 nan 0.000 0.000 3 L C 0.000 177.154 176.870 0.473 0.000 0.000 3 L CA 0.000 54.981 54.840 0.236 0.000 0.000 3 L CB 0.000 42.036 42.059 -0.039 0.000 0.000 4 A N 2.252 125.275 122.820 0.339 0.000 2.425 4 A HA 0.604 4.923 4.320 -0.002 0.000 0.242 4 A C -0.598 177.191 177.584 0.341 0.000 1.077 4 A CA -0.029 52.178 52.037 0.285 0.000 0.781 4 A CB 0.359 19.479 19.000 0.200 0.000 1.020 4 A HN 0.818 nan 8.150 nan 0.000 0.494 5 V N 4.455 124.462 119.914 0.155 0.000 2.305 5 V HA 0.297 4.416 4.120 -0.002 0.000 0.275 5 V C -2.109 174.130 176.094 0.242 0.000 1.020 5 V CA -1.191 61.144 62.300 0.058 0.000 0.811 5 V CB 0.752 32.462 31.823 -0.188 0.000 1.031 5 V HN 0.872 nan 8.190 nan 0.000 0.439 6 P HA 0.455 nan 4.420 nan 0.000 0.272 6 P C 0.085 177.533 177.300 0.247 0.000 1.240 6 P CA 0.195 63.440 63.100 0.242 0.000 0.791 6 P CB 1.254 33.011 31.700 0.095 0.000 0.978 7 G N -1.538 107.342 108.800 0.134 0.000 2.690 7 G HA2 0.644 4.603 3.960 -0.002 0.000 0.293 7 G HA3 0.644 4.603 3.960 -0.002 0.000 0.293 7 G C -1.538 173.198 174.900 -0.274 0.000 1.399 7 G CA -0.589 44.191 45.100 -0.532 0.000 0.890 7 G HN 0.563 nan 8.290 nan 0.000 0.485 8 K N 0.512 120.581 120.400 -0.551 0.000 2.307 8 K HA 0.711 5.030 4.320 -0.002 0.000 0.263 8 K C -0.169 176.142 176.600 -0.482 0.000 0.973 8 K CA -0.676 55.148 56.287 -0.771 0.000 0.846 8 K CB 1.557 33.340 32.500 -1.194 0.000 1.100 8 K HN 0.892 nan 8.250 nan 0.000 0.438 9 V N 4.314 124.001 119.914 -0.379 0.000 2.450 9 V HA 0.086 4.205 4.120 -0.002 0.000 0.281 9 V C 1.439 177.405 176.094 -0.214 0.000 1.019 9 V CA 0.566 62.727 62.300 -0.232 0.000 1.062 9 V CB -0.149 31.576 31.823 -0.163 0.000 0.979 9 V HN 0.853 nan 8.190 nan 0.000 0.477 10 I N 1.514 121.988 120.570 -0.160 0.000 3.708 10 I HA 0.580 4.749 4.170 -0.002 0.000 0.302 10 I C 0.670 176.735 176.117 -0.087 0.000 1.255 10 I CA 0.626 61.849 61.300 -0.128 0.000 1.362 10 I CB 0.173 38.106 38.000 -0.112 0.000 1.100 10 I HN 0.571 nan 8.210 nan 0.000 0.434 11 E N 0.633 120.790 120.200 -0.071 0.000 2.412 11 E HA 0.774 5.123 4.350 -0.002 0.000 0.279 11 E C -1.289 175.286 176.600 -0.041 0.000 0.984 11 E CA -0.576 55.795 56.400 -0.049 0.000 0.788 11 E CB 2.211 31.889 29.700 -0.036 0.000 1.277 11 E HN 0.015 nan 8.360 nan 0.000 0.455 12 V N 2.706 122.601 119.914 -0.032 0.000 2.482 12 V HA 0.424 4.543 4.120 -0.002 0.000 0.295 12 V C -0.898 175.186 176.094 -0.016 0.000 1.026 12 V CA -1.003 61.283 62.300 -0.023 0.000 0.856 12 V CB 1.676 33.484 31.823 -0.025 0.000 1.001 12 V HN 0.772 nan 8.190 nan 0.000 0.424 13 N N 4.667 123.360 118.700 -0.011 0.000 2.914 13 N HA 0.403 5.142 4.740 -0.002 0.000 0.304 13 N C 0.769 176.276 175.510 -0.005 0.000 1.727 13 N CA 0.476 53.521 53.050 -0.008 0.000 0.986 13 N CB 1.644 40.128 38.487 -0.006 0.000 1.297 13 N HN 0.925 nan 8.380 nan 0.000 0.490 14 G N 2.908 111.704 108.800 -0.005 0.000 2.559 14 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.282 14 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.282 14 G C -1.554 173.345 174.900 -0.001 0.000 1.177 14 G CA 0.122 45.221 45.100 -0.003 0.000 0.960 14 G HN 0.381 nan 8.290 nan 0.000 0.540 15 P HA 0.231 nan 4.420 nan 0.000 0.236 15 P C 0.673 177.978 177.300 0.007 0.000 1.177 15 P CA 1.758 64.861 63.100 0.005 0.000 0.773 15 P CB -0.134 31.569 31.700 0.005 0.000 0.878 16 V N -3.082 116.836 119.914 0.005 0.000 2.628 16 V HA 0.910 5.029 4.120 -0.002 0.000 0.306 16 V C -0.631 175.466 176.094 0.005 0.000 1.045 16 V CA -1.477 60.828 62.300 0.009 0.000 0.905 16 V CB 1.657 33.485 31.823 0.008 0.000 0.997 16 V HN 0.081 nan 8.190 nan 0.000 0.436 17 A N 3.435 126.261 122.820 0.010 0.000 2.374 17 A HA 0.864 5.183 4.320 -0.002 0.000 0.317 17 A C -0.595 176.995 177.584 0.010 0.000 1.094 17 A CA -0.768 51.271 52.037 0.003 0.000 0.765 17 A CB 1.922 20.921 19.000 -0.001 0.000 1.268 17 A HN 1.318 nan 8.150 nan 0.000 0.438 18 V N 2.174 122.086 119.914 -0.004 0.000 2.406 18 V HA 0.431 4.550 4.120 -0.002 0.000 0.272 18 V C -0.244 175.839 176.094 -0.018 0.000 1.043 18 V CA -0.256 62.044 62.300 0.000 0.000 0.915 18 V CB 0.897 32.715 31.823 -0.010 0.000 0.988 18 V HN 0.588 nan 8.190 nan 0.000 0.466 19 V N 3.794 123.715 119.914 0.012 0.000 2.588 19 V HA 0.379 4.498 4.120 -0.002 0.000 0.304 19 V C -0.522 175.540 176.094 -0.054 0.000 1.042 19 V CA -0.711 61.557 62.300 -0.053 0.000 0.877 19 V CB 2.179 34.003 31.823 0.003 0.000 0.996 19 V HN 0.958 nan 8.190 nan 0.000 0.425 20 D N 3.269 123.549 120.400 -0.200 0.000 2.280 20 D HA 0.432 5.071 4.640 -0.002 0.000 0.243 20 D C -1.059 175.067 176.300 -0.289 0.000 1.129 20 D CA 0.042 53.959 54.000 -0.139 0.000 0.848 20 D CB 0.651 41.380 40.800 -0.118 0.000 1.107 20 D HN 0.295 nan 8.370 nan 0.000 0.471 21 F N 2.901 122.858 119.950 0.011 0.000 2.359 21 F HA 0.386 4.911 4.527 -0.002 0.000 0.370 21 F C 1.278 177.080 175.800 0.004 0.000 1.077 21 F CA -0.752 57.258 58.000 0.018 0.000 1.136 21 F CB 1.585 40.578 39.000 -0.011 0.000 1.387 21 F HN 0.632 nan 8.300 nan 0.000 0.468 22 G N 1.432 110.311 108.800 0.131 0.000 2.305 22 G HA2 0.029 3.988 3.960 -0.002 0.000 0.287 22 G HA3 0.029 3.988 3.960 -0.002 0.000 0.287 22 G C 1.105 176.043 174.900 0.063 0.000 1.036 22 G CA 0.473 45.625 45.100 0.086 0.000 0.887 22 G HN 1.650 nan 8.290 nan 0.000 0.505 23 G N -3.283 105.549 108.800 0.053 0.000 2.213 23 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.236 23 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.236 23 G C 0.358 175.283 174.900 0.041 0.000 0.991 23 G CA 0.297 45.419 45.100 0.036 0.000 0.629 23 G HN 1.661 nan 8.290 nan 0.000 0.517 24 V N 3.126 123.081 119.914 0.068 0.000 2.348 24 V HA 0.430 4.549 4.120 -0.002 0.000 0.270 24 V C 0.095 176.248 176.094 0.097 0.000 1.037 24 V CA -1.073 61.269 62.300 0.069 0.000 0.872 24 V CB 1.524 33.383 31.823 0.061 0.000 1.002 24 V HN 0.218 nan 8.190 nan 0.000 0.464 25 K N 6.144 126.581 120.400 0.062 0.000 2.349 25 K HA 0.439 4.758 4.320 -0.002 0.000 0.289 25 K C -0.101 176.544 176.600 0.074 0.000 1.064 25 K CA -0.020 56.304 56.287 0.061 0.000 0.947 25 K CB 0.804 33.321 32.500 0.027 0.000 1.007 25 K HN 0.572 nan 8.250 nan 0.000 0.478 26 R N 1.617 122.189 120.500 0.120 0.000 2.637 26 R HA 0.226 4.565 4.340 -0.002 0.000 0.291 26 R C -0.241 176.111 176.300 0.087 0.000 0.963 26 R CA -0.781 55.378 56.100 0.099 0.000 0.901 26 R CB 2.043 32.410 30.300 0.112 0.000 1.160 26 R HN 0.583 nan 8.270 nan 0.000 0.457 27 E N 2.175 122.405 120.200 0.050 0.000 2.259 27 E HA 0.248 4.597 4.350 -0.002 0.000 0.281 27 E C -1.098 175.531 176.600 0.048 0.000 1.037 27 E CA -0.418 56.007 56.400 0.040 0.000 0.854 27 E CB 1.105 30.818 29.700 0.022 0.000 1.051 27 E HN 0.189 nan 8.360 nan 0.000 0.409 28 V N 5.341 125.288 119.914 0.055 0.000 2.656 28 V HA 0.378 4.497 4.120 -0.002 0.000 0.307 28 V C -0.160 175.959 176.094 0.042 0.000 1.051 28 V CA -1.073 61.264 62.300 0.063 0.000 0.893 28 V CB 1.775 33.658 31.823 0.100 0.000 0.999 28 V HN 0.674 nan 8.190 nan 0.000 0.426 29 R N 3.744 124.267 120.500 0.038 0.000 2.438 29 R HA 0.398 4.737 4.340 -0.002 0.000 0.287 29 R C -0.010 176.309 176.300 0.032 0.000 1.077 29 R CA -0.194 55.923 56.100 0.029 0.000 1.034 29 R CB 0.505 30.821 30.300 0.026 0.000 0.993 29 R HN 0.638 nan 8.270 nan 0.000 0.459 30 L N 2.230 123.467 121.223 0.023 0.000 3.017 30 L HA 0.145 4.484 4.340 -0.002 0.000 0.255 30 L C 0.453 177.333 176.870 0.016 0.000 1.247 30 L CA -0.112 54.740 54.840 0.020 0.000 1.038 30 L CB 0.263 42.330 42.059 0.013 0.000 1.380 30 L HN 0.445 nan 8.230 nan 0.000 0.548 31 D N 1.747 122.157 120.400 0.017 0.000 2.084 31 D HA -0.184 4.455 4.640 -0.002 0.000 0.194 31 D C 2.312 178.619 176.300 0.012 0.000 0.990 31 D CA 1.813 55.821 54.000 0.014 0.000 0.826 31 D CB 0.130 40.939 40.800 0.014 0.000 0.971 31 D HN 0.265 nan 8.370 nan 0.000 0.453 32 L N -0.635 120.597 121.223 0.015 0.000 2.599 32 L HA 0.690 5.029 4.340 -0.002 0.000 0.230 32 L C 1.416 178.294 176.870 0.013 0.000 1.141 32 L CA 1.147 55.994 54.840 0.012 0.000 0.877 32 L CB -1.449 40.616 42.059 0.011 0.000 1.009 32 L HN 0.227 nan 8.230 nan 0.000 0.447 33 M N -0.461 119.148 119.600 0.015 0.000 2.353 33 M HA 0.576 5.055 4.480 -0.002 0.000 0.218 33 M C -1.778 174.528 176.300 0.010 0.000 1.044 33 M CA -0.818 54.491 55.300 0.014 0.000 0.615 33 M CB 0.252 32.865 32.600 0.021 0.000 1.531 33 M HN 0.141 nan 8.290 nan 0.000 0.378 34 P HA 0.136 nan 4.420 nan 0.000 0.230 34 P C 0.823 178.123 177.300 0.000 0.000 1.168 34 P CA 1.749 64.851 63.100 0.003 0.000 0.793 34 P CB -0.201 31.501 31.700 0.003 0.000 0.851 35 D N -0.384 120.017 120.400 0.002 0.000 2.363 35 D HA -0.011 4.628 4.640 -0.002 0.000 0.220 35 D C 0.662 176.960 176.300 -0.003 0.000 0.994 35 D CA 0.481 54.481 54.000 0.000 0.000 0.890 35 D CB -1.038 39.764 40.800 0.003 0.000 0.906 35 D HN 0.118 nan 8.370 nan 0.000 0.530 36 T N 1.216 115.768 114.554 -0.003 0.000 2.750 36 T HA 0.546 4.895 4.350 -0.002 0.000 0.286 36 T C 0.439 175.126 174.700 -0.021 0.000 0.911 36 T CA 0.573 62.667 62.100 -0.010 0.000 1.130 36 T CB 0.630 69.495 68.868 -0.006 0.000 0.873 36 T HN 0.709 nan 8.240 nan 0.000 0.536 40 D N 0.029 120.269 120.400 -0.267 0.000 2.399 40 D HA 0.450 5.089 4.640 -0.002 0.000 0.241 40 D C -0.391 175.723 176.300 -0.310 0.000 1.133 40 D CA -0.008 53.869 54.000 -0.205 0.000 0.890 40 D CB 0.290 41.043 40.800 -0.079 0.000 1.201 40 D HN 0.326 nan 8.370 nan 0.000 0.432 41 W N 1.170 122.449 121.300 -0.036 0.000 2.331 41 W HA 0.449 5.109 4.660 -0.001 0.000 0.306 41 W C 0.305 176.811 176.519 -0.022 0.000 1.162 41 W CA -0.601 56.718 57.345 -0.044 0.000 1.232 41 W CB 1.332 30.777 29.460 -0.025 0.000 1.235 41 W HN 0.590 nan 8.180 nan 0.000 0.479 42 V N 2.279 122.312 119.914 0.197 0.000 2.914 42 V HA 0.664 4.783 4.120 -0.002 0.000 0.314 42 V C -0.632 175.590 176.094 0.214 0.000 1.084 42 V CA -1.497 60.897 62.300 0.156 0.000 0.963 42 V CB 1.840 33.718 31.823 0.092 0.000 1.025 42 V HN 0.449 nan 8.190 nan 0.000 0.432 43 I N 2.674 123.367 120.570 0.204 0.000 2.460 43 I HA 0.630 4.799 4.170 -0.002 0.000 0.298 43 I C -0.515 175.748 176.117 0.244 0.000 0.989 43 I CA -0.900 60.546 61.300 0.244 0.000 1.173 43 I CB 2.081 40.201 38.000 0.201 0.000 1.338 43 I HN 0.475 nan 8.210 nan 0.000 0.456 44 V N 4.827 124.905 119.914 0.274 0.000 2.628 44 V HA 0.435 4.554 4.120 -0.002 0.000 0.306 44 V C -0.951 175.291 176.094 0.247 0.000 1.045 44 V CA -0.669 61.764 62.300 0.221 0.000 0.905 44 V CB 1.776 33.700 31.823 0.167 0.000 0.997 44 V HN 0.580 nan 8.190 nan 0.000 0.436 45 H N 1.000 120.087 119.070 0.028 0.000 2.679 45 H HA 0.456 5.011 4.556 -0.002 0.000 0.360 45 H C 0.500 175.828 175.328 -0.000 0.000 1.105 45 H CA 0.066 56.120 56.048 0.008 0.000 1.196 45 H CB 1.832 31.604 29.762 0.017 0.000 1.636 45 H HN 0.781 nan 8.280 nan 0.000 0.531 46 T N 2.057 116.622 114.554 0.019 0.000 3.978 46 T HA -0.235 4.114 4.350 -0.002 0.000 0.339 46 T C 1.258 175.966 174.700 0.012 0.000 0.764 46 T CA 1.520 63.626 62.100 0.010 0.000 1.874 46 T CB -1.680 67.213 68.868 0.042 0.000 1.901 46 T HN 1.333 nan 8.240 nan 0.000 0.814 47 G N -1.212 107.591 108.800 0.005 0.000 2.143 47 G HA2 0.112 4.071 3.960 -0.002 0.000 0.249 47 G HA3 0.112 4.071 3.960 -0.002 0.000 0.249 47 G C 0.006 174.931 174.900 0.042 0.000 0.981 47 G CA 0.146 45.254 45.100 0.012 0.000 0.665 47 G HN 1.951 nan 8.290 nan 0.000 0.528 48 F N 0.278 120.266 119.950 0.063 0.000 2.482 48 F HA 0.935 5.461 4.527 -0.002 0.000 0.331 48 F C 0.564 176.419 175.800 0.093 0.000 1.115 48 F CA -0.900 57.141 58.000 0.068 0.000 0.955 48 F CB 1.170 40.206 39.000 0.059 0.000 1.136 48 F HN 1.378 nan 8.300 nan 0.000 0.452 49 A N 3.080 125.951 122.820 0.085 0.000 2.505 49 A HA 0.469 4.788 4.320 -0.002 0.000 0.271 49 A C 0.925 178.553 177.584 0.072 0.000 1.112 49 A CA 0.723 52.816 52.037 0.093 0.000 0.781 49 A CB -0.825 18.218 19.000 0.072 0.000 1.059 49 A HN 1.827 nan 8.150 nan 0.000 0.508 50 I N -0.980 119.638 120.570 0.080 0.000 4.032 50 I HA 0.469 4.638 4.170 -0.002 0.000 0.313 50 I C 0.499 176.631 176.117 0.025 0.000 1.272 50 I CA 0.193 61.511 61.300 0.031 0.000 1.307 50 I CB 0.309 38.292 38.000 -0.027 0.000 1.155 50 I HN 0.621 nan 8.210 nan 0.000 0.431 54 D N 0.919 121.347 120.400 0.047 0.000 2.390 54 D HA 0.556 5.195 4.640 -0.002 0.000 0.236 54 D C 1.252 177.573 176.300 0.034 0.000 1.189 54 D CA 1.101 55.133 54.000 0.053 0.000 0.887 54 D CB 0.658 41.475 40.800 0.028 0.000 1.198 54 D HN 2.053 nan 8.370 nan 0.000 0.444 55 E N -0.552 119.698 120.200 0.083 0.000 2.085 55 E HA -0.065 4.284 4.350 -0.002 0.000 0.194 55 E C 2.497 179.046 176.600 -0.086 0.000 0.994 55 E CA 2.662 59.102 56.400 0.067 0.000 0.801 55 E CB -1.303 28.509 29.700 0.187 0.000 0.743 55 E HN 0.944 nan 8.360 nan 0.000 0.453 56 K N 0.664 121.041 120.400 -0.039 0.000 2.147 56 K HA -0.061 4.258 4.320 -0.002 0.000 0.205 56 K C 2.208 178.754 176.600 -0.091 0.000 1.049 56 K CA 2.006 58.259 56.287 -0.056 0.000 0.936 56 K CB -0.453 32.033 32.500 -0.024 0.000 0.722 56 K HN 0.383 nan 8.250 nan 0.000 0.446 57 K N 0.431 120.779 120.400 -0.086 0.000 2.057 57 K HA 0.152 4.471 4.320 -0.002 0.000 0.206 57 K C 2.282 178.790 176.600 -0.153 0.000 1.050 57 K CA 1.510 57.745 56.287 -0.088 0.000 0.935 57 K CB -0.590 31.882 32.500 -0.047 0.000 0.715 57 K HN 0.303 nan 8.250 nan 0.000 0.439 58 A N 0.601 123.256 122.820 -0.274 0.000 1.902 58 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 58 A C 2.106 179.389 177.584 -0.501 0.000 1.181 58 A CA 1.722 53.467 52.037 -0.487 0.000 0.623 58 A CB -0.463 17.923 19.000 -1.023 0.000 0.818 58 A HN 0.295 nan 8.150 nan 0.000 0.443 59 M N -0.512 118.828 119.600 -0.433 0.000 2.132 59 M HA -0.125 4.354 4.480 -0.002 0.000 0.263 59 M C 1.912 178.118 176.300 -0.157 0.000 1.065 59 M CA 1.430 56.562 55.300 -0.280 0.000 1.122 59 M CB -1.445 31.049 32.600 -0.177 0.000 1.365 59 M HN 0.533 nan 8.290 nan 0.000 0.411 60 E N 0.540 120.663 120.200 -0.128 0.000 2.038 60 E HA -0.186 4.163 4.350 -0.002 0.000 0.195 60 E C 2.039 178.597 176.600 -0.070 0.000 1.000 60 E CA 1.330 57.681 56.400 -0.083 0.000 0.803 60 E CB -0.169 29.489 29.700 -0.071 0.000 0.750 60 E HN 0.457 nan 8.360 nan 0.000 0.448 61 I N 0.771 121.302 120.570 -0.066 0.000 2.315 61 I HA -0.264 3.905 4.170 -0.002 0.000 0.248 61 I C 2.279 178.451 176.117 0.092 0.000 1.117 61 I CA 0.849 62.149 61.300 0.001 0.000 1.404 61 I CB -0.146 37.883 38.000 0.049 0.000 1.071 61 I HN 0.129 nan 8.210 nan 0.000 0.419 62 L N 0.160 121.399 121.223 0.026 0.000 2.141 62 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 62 L C 2.476 179.399 176.870 0.088 0.000 1.094 62 L CA 1.034 55.922 54.840 0.081 0.000 0.763 62 L CB -0.375 41.644 42.059 -0.067 0.000 0.908 62 L HN 0.174 nan 8.230 nan 0.000 0.437 63 E N 0.225 120.433 120.200 0.012 0.000 2.150 63 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 63 E C 2.143 178.741 176.600 -0.003 0.000 0.985 63 E CA 1.213 57.615 56.400 0.004 0.000 0.814 63 E CB -0.021 29.664 29.700 -0.025 0.000 0.752 63 E HN 0.394 nan 8.360 nan 0.000 0.466 64 A N -0.483 122.313 122.820 -0.041 0.000 1.898 64 A HA -0.148 4.171 4.320 -0.002 0.000 0.216 64 A C 2.024 179.514 177.584 -0.157 0.000 1.181 64 A CA 1.306 53.260 52.037 -0.139 0.000 0.620 64 A CB -1.122 17.735 19.000 -0.237 0.000 0.819 64 A HN 0.468 nan 8.150 nan 0.000 0.442 65 W N -0.230 121.061 121.300 -0.015 0.000 2.358 65 W HA -0.058 4.602 4.660 -0.000 0.000 0.303 65 W C 2.772 179.291 176.519 0.000 0.000 1.208 65 W CA 1.296 58.640 57.345 -0.002 0.000 1.274 65 W CB -0.121 29.342 29.460 0.005 0.000 1.138 65 W HN 0.406 nan 8.180 nan 0.000 0.515 66 A N 0.364 123.316 122.820 0.219 0.000 1.892 66 A HA -0.296 4.023 4.320 -0.002 0.000 0.218 66 A C 1.771 179.403 177.584 0.081 0.000 1.188 66 A CA 2.143 54.252 52.037 0.120 0.000 0.631 66 A CB -0.854 18.186 19.000 0.066 0.000 0.822 66 A HN 0.400 nan 8.150 nan 0.000 0.447 67 E N -0.664 119.562 120.200 0.045 0.000 2.047 67 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 67 E C 2.058 178.676 176.600 0.031 0.000 0.987 67 E CA 1.262 57.673 56.400 0.018 0.000 0.799 67 E CB -0.234 29.453 29.700 -0.022 0.000 0.752 67 E HN 0.400 nan 8.360 nan 0.000 0.449 68 V N 1.495 121.421 119.914 0.020 0.000 2.332 68 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 68 V C 1.980 178.152 176.094 0.130 0.000 1.055 68 V CA 1.941 64.267 62.300 0.042 0.000 1.038 68 V CB -0.450 31.349 31.823 -0.040 0.000 0.651 68 V HN 0.252 nan 8.190 nan 0.000 0.450 69 E N -0.176 120.131 120.200 0.179 0.000 2.072 69 E HA -0.247 4.102 4.350 -0.002 0.000 0.191 69 E C 2.301 178.979 176.600 0.130 0.000 0.985 69 E CA 1.239 57.736 56.400 0.162 0.000 0.801 69 E CB -0.175 29.617 29.700 0.152 0.000 0.750 69 E HN 0.503 nan 8.360 nan 0.000 0.452 70 K N 0.692 121.155 120.400 0.105 0.000 2.063 70 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 70 K C 2.111 178.832 176.600 0.202 0.000 1.048 70 K CA 1.208 57.565 56.287 0.117 0.000 0.928 70 K CB -0.087 32.448 32.500 0.057 0.000 0.713 70 K HN 0.092 nan 8.250 nan 0.000 0.442 71 A N 1.057 123.958 122.820 0.135 0.000 1.898 71 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 71 A C 2.101 179.750 177.584 0.109 0.000 1.181 71 A CA 1.551 53.655 52.037 0.112 0.000 0.620 71 A CB -0.422 18.616 19.000 0.064 0.000 0.819 71 A HN 0.320 nan 8.150 nan 0.000 0.442 72 M N -0.731 118.937 119.600 0.112 0.000 2.279 72 M HA -0.145 4.334 4.480 -0.002 0.000 0.264 72 M C 1.584 177.950 176.300 0.110 0.000 1.062 72 M CA 1.376 56.735 55.300 0.098 0.000 1.099 72 M CB -0.406 32.258 32.600 0.106 0.000 1.394 72 M HN 0.469 nan 8.290 nan 0.000 0.426 73 E N -0.205 120.101 120.200 0.176 0.000 2.481 73 E HA 0.054 4.403 4.350 -0.002 0.000 0.195 73 E C 0.931 177.643 176.600 0.185 0.000 1.047 73 E CA 0.364 56.909 56.400 0.242 0.000 0.867 73 E CB 0.151 30.062 29.700 0.352 0.000 0.858 73 E HN 0.668 nan 8.360 nan 0.000 0.513 74 G N 0.442 109.292 108.800 0.084 0.000 2.141 74 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.195 74 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.195 74 G C -0.277 174.386 174.900 -0.395 0.000 1.012 74 G CA -0.377 44.621 45.100 -0.171 0.000 0.696 74 G HN 0.126 nan 8.290 nan 0.000 0.508 75 F N 0.000 119.958 119.950 0.014 0.000 2.286 75 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 75 F CA 0.000 58.007 58.000 0.011 0.000 1.383 75 F CB 0.000 39.008 39.000 0.013 0.000 1.145 75 F HN 0.000 nan 8.300 nan 0.000 0.574