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 2py9_1_A DATA FIRST_RESID 10 DATA SEQUENCE KNVTLTIRLL XHGKEVGSII GKKGESVKKX REESGARINI SEGNCPERII DATA SEQUENCE TLAGPTNAIF KAFAXIIDKL EE 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 10 K HA 0.000 nan 4.320 nan 0.000 0.000 10 K C 0.000 176.596 176.600 -0.007 0.000 0.000 10 K CA 0.000 56.282 56.287 -0.008 0.000 0.000 10 K CB 0.000 32.495 32.500 -0.009 0.000 0.000 11 N N -0.220 118.476 118.700 -0.006 0.000 1.863 11 N HA -0.191 4.551 4.740 0.003 0.000 0.317 11 N C 0.907 176.414 175.510 -0.005 0.000 1.256 11 N CA 0.741 53.789 53.050 -0.004 0.000 0.793 11 N CB 0.547 39.032 38.487 -0.003 0.000 1.017 11 N HN 0.084 nan 8.380 nan 0.000 0.498 12 V N -2.307 117.606 119.914 -0.003 0.000 3.621 12 V HA 0.157 4.279 4.120 0.003 0.000 0.285 12 V C 0.679 176.775 176.094 0.003 0.000 1.346 12 V CA 0.499 62.797 62.300 -0.002 0.000 1.104 12 V CB -0.937 30.885 31.823 -0.002 0.000 0.913 12 V HN 0.855 nan 8.190 nan 0.000 0.432 13 T N -0.311 114.245 114.554 0.003 0.000 2.823 13 T HA 0.786 5.138 4.350 0.003 0.000 0.279 13 T C -0.914 173.789 174.700 0.005 0.000 0.998 13 T CA -0.567 61.537 62.100 0.007 0.000 0.994 13 T CB 2.486 71.359 68.868 0.008 0.000 0.960 13 T HN 0.054 nan 8.240 nan 0.000 0.448 14 L N 1.493 122.721 121.223 0.008 0.000 2.303 14 L HA 0.803 5.145 4.340 0.003 0.000 0.256 14 L C -0.016 176.858 176.870 0.008 0.000 1.034 14 L CA -0.611 54.233 54.840 0.005 0.000 0.832 14 L CB 2.360 44.421 42.059 0.004 0.000 1.403 14 L HN 0.964 nan 8.230 nan 0.000 0.419 15 T N 2.237 116.794 114.554 0.005 0.000 2.937 15 T HA 0.693 5.045 4.350 0.003 0.000 0.297 15 T C -0.740 173.962 174.700 0.003 0.000 0.991 15 T CA -0.222 61.882 62.100 0.007 0.000 0.990 15 T CB 1.277 70.149 68.868 0.006 0.000 0.991 15 T HN 0.438 nan 8.240 nan 0.000 0.440 16 I N 0.230 120.804 120.570 0.006 0.000 2.569 16 I HA 0.828 5.000 4.170 0.003 0.000 0.296 16 I C -0.669 175.456 176.117 0.013 0.000 1.028 16 I CA -1.124 60.176 61.300 -0.000 0.000 1.082 16 I CB 1.810 39.798 38.000 -0.020 0.000 1.264 16 I HN 0.295 nan 8.210 nan 0.000 0.429 17 R N 5.674 126.180 120.500 0.010 0.000 2.295 17 R HA 0.678 5.020 4.340 0.003 0.000 0.324 17 R C -1.151 175.162 176.300 0.021 0.000 0.968 17 R CA -0.521 55.588 56.100 0.015 0.000 0.837 17 R CB 1.526 31.830 30.300 0.007 0.000 1.133 17 R HN 0.628 nan 8.270 nan 0.000 0.450 18 L N 4.155 125.397 121.223 0.032 0.000 2.312 18 L HA 0.396 4.738 4.340 0.003 0.000 0.281 18 L C -0.227 176.641 176.870 -0.003 0.000 1.070 18 L CA -0.783 54.077 54.840 0.033 0.000 0.805 18 L CB 0.939 43.032 42.059 0.057 0.000 1.174 18 L HN 0.365 nan 8.230 nan 0.000 0.434 22 G N 0.523 109.401 108.800 0.129 0.000 2.421 22 G HA2 -0.166 3.796 3.960 0.003 0.000 0.217 22 G HA3 -0.166 3.796 3.960 0.003 0.000 0.217 22 G C 1.452 176.378 174.900 0.043 0.000 1.143 22 G CA 0.348 45.484 45.100 0.061 0.000 0.784 22 G HN 0.332 nan 8.290 nan 0.000 0.541 23 K N 0.562 120.990 120.400 0.048 0.000 2.057 23 K HA -0.082 4.239 4.320 0.003 0.000 0.207 23 K C 2.442 179.059 176.600 0.027 0.000 1.049 23 K CA 1.240 57.544 56.287 0.028 0.000 0.931 23 K CB -0.156 32.356 32.500 0.020 0.000 0.714 23 K HN 0.489 nan 8.250 nan 0.000 0.440 24 E N 0.331 120.560 120.200 0.049 0.000 2.051 24 E HA -0.159 4.193 4.350 0.003 0.000 0.192 24 E C 2.065 178.667 176.600 0.003 0.000 0.991 24 E CA 1.230 57.644 56.400 0.023 0.000 0.799 24 E CB -0.175 29.543 29.700 0.030 0.000 0.748 24 E HN 0.019 nan 8.360 nan 0.000 0.449 25 V N 1.473 121.392 119.914 0.009 0.000 2.407 25 V HA -0.215 3.907 4.120 0.003 0.000 0.248 25 V C 2.434 178.526 176.094 -0.004 0.000 1.055 25 V CA 1.886 64.184 62.300 -0.003 0.000 1.049 25 V CB -1.255 30.570 31.823 0.003 0.000 0.662 25 V HN 0.421 nan 8.190 nan 0.000 0.455 26 G N 0.879 109.680 108.800 0.002 0.000 2.649 26 G HA2 -0.388 3.574 3.960 0.003 0.000 0.220 26 G HA3 -0.388 3.574 3.960 0.003 0.000 0.220 26 G C 1.797 176.692 174.900 -0.007 0.000 1.189 26 G CA 1.869 46.968 45.100 -0.001 0.000 0.777 26 G HN 0.680 nan 8.290 nan 0.000 0.602 27 S N 0.183 115.876 115.700 -0.011 0.000 2.461 27 S HA 0.127 4.599 4.470 0.003 0.000 0.228 27 S C 2.278 176.864 174.600 -0.023 0.000 1.005 27 S CA 0.791 58.981 58.200 -0.017 0.000 0.942 27 S CB -0.142 63.047 63.200 -0.019 0.000 0.776 27 S HN 0.365 nan 8.310 nan 0.000 0.514 28 I N 1.739 122.293 120.570 -0.026 0.000 2.179 28 I HA -0.153 4.019 4.170 0.003 0.000 0.242 28 I C 2.368 178.471 176.117 -0.023 0.000 1.088 28 I CA 1.344 62.624 61.300 -0.032 0.000 1.357 28 I CB -0.389 37.588 38.000 -0.038 0.000 1.051 28 I HN 0.263 nan 8.210 nan 0.000 0.409 29 I N 0.251 120.811 120.570 -0.016 0.000 2.127 29 I HA -0.134 4.037 4.170 0.003 0.000 0.241 29 I C 1.334 177.444 176.117 -0.012 0.000 1.075 29 I CA 1.077 62.370 61.300 -0.012 0.000 1.334 29 I CB -1.066 36.929 38.000 -0.008 0.000 1.040 29 I HN 0.462 nan 8.210 nan 0.000 0.405 30 G N 1.047 109.841 108.800 -0.012 0.000 2.781 30 G HA2 -0.223 3.738 3.960 0.003 0.000 0.683 30 G HA3 -0.223 3.738 3.960 0.003 0.000 0.683 30 G C -0.424 174.471 174.900 -0.008 0.000 1.390 30 G CA -0.747 44.346 45.100 -0.011 0.000 0.850 30 G HN 0.268 nan 8.290 nan 0.000 0.557 31 K N 0.888 121.283 120.400 -0.007 0.000 2.472 31 K HA 0.227 4.549 4.320 0.003 0.000 0.280 31 K C 1.011 177.608 176.600 -0.005 0.000 1.028 31 K CA 0.857 57.141 56.287 -0.006 0.000 1.045 31 K CB 0.233 32.730 32.500 -0.005 0.000 0.902 31 K HN 0.681 nan 8.250 nan 0.000 0.478 32 K N 1.356 121.753 120.400 -0.004 0.000 3.130 32 K HA -0.265 4.057 4.320 0.003 0.000 0.282 32 K C 0.622 177.220 176.600 -0.004 0.000 1.145 32 K CA 0.647 56.932 56.287 -0.003 0.000 0.831 32 K CB -1.571 30.927 32.500 -0.003 0.000 1.226 32 K HN 1.149 nan 8.250 nan 0.000 0.478 33 G N 0.224 109.021 108.800 -0.005 0.000 2.160 33 G HA2 -0.376 3.586 3.960 0.003 0.000 0.251 33 G HA3 -0.376 3.586 3.960 0.003 0.000 0.251 33 G C 0.537 175.434 174.900 -0.005 0.000 1.008 33 G CA 1.028 46.124 45.100 -0.005 0.000 0.724 33 G HN 0.723 nan 8.290 nan 0.000 0.514 34 E N -0.162 120.034 120.200 -0.006 0.000 2.208 34 E HA 0.104 4.456 4.350 0.003 0.000 0.193 34 E C 2.341 178.936 176.600 -0.008 0.000 0.988 34 E CA 1.258 57.654 56.400 -0.006 0.000 0.828 34 E CB -0.274 29.423 29.700 -0.006 0.000 0.763 34 E HN 0.346 nan 8.360 nan 0.000 0.478 35 S N 0.530 116.224 115.700 -0.011 0.000 2.349 35 S HA -0.146 4.326 4.470 0.003 0.000 0.216 35 S C 2.007 176.599 174.600 -0.014 0.000 1.033 35 S CA 1.144 59.335 58.200 -0.015 0.000 1.021 35 S CB -0.496 62.692 63.200 -0.019 0.000 0.968 35 S HN 0.263 nan 8.310 nan 0.000 0.426 36 V N 2.451 122.357 119.914 -0.013 0.000 2.688 36 V HA -0.158 3.964 4.120 0.003 0.000 0.256 36 V C 2.265 178.355 176.094 -0.007 0.000 1.084 36 V CA 1.790 64.083 62.300 -0.012 0.000 1.103 36 V CB -0.491 31.326 31.823 -0.010 0.000 0.688 36 V HN 0.378 nan 8.190 nan 0.000 0.480 37 K N 0.691 121.087 120.400 -0.005 0.000 1.984 37 K HA -0.151 4.171 4.320 0.003 0.000 0.209 37 K C 1.511 178.110 176.600 -0.002 0.000 1.046 37 K CA 1.115 57.400 56.287 -0.003 0.000 0.934 37 K CB -0.261 32.238 32.500 -0.002 0.000 0.717 37 K HN 0.525 nan 8.250 nan 0.000 0.438 41 E N 1.340 121.544 120.200 0.007 0.000 2.158 41 E HA -0.062 4.290 4.350 0.003 0.000 0.191 41 E C 1.148 177.754 176.600 0.011 0.000 0.982 41 E CA 1.064 57.469 56.400 0.008 0.000 0.823 41 E CB 0.308 30.011 29.700 0.006 0.000 0.766 41 E HN 0.276 nan 8.360 nan 0.000 0.468 42 E N -0.481 119.726 120.200 0.011 0.000 2.307 42 E HA -0.036 4.316 4.350 0.003 0.000 0.195 42 E C 1.948 178.562 176.600 0.022 0.000 0.975 42 E CA 0.723 57.131 56.400 0.015 0.000 0.878 42 E CB 0.385 30.091 29.700 0.011 0.000 0.845 42 E HN 0.137 nan 8.360 nan 0.000 0.488 43 S N -0.579 115.135 115.700 0.023 0.000 2.458 43 S HA 0.082 4.554 4.470 0.003 0.000 0.223 43 S C 1.834 176.456 174.600 0.037 0.000 1.019 43 S CA 0.612 58.833 58.200 0.035 0.000 0.937 43 S CB 0.234 63.454 63.200 0.034 0.000 0.788 43 S HN 0.301 nan 8.310 nan 0.000 0.511 44 G N 1.176 109.993 108.800 0.027 0.000 2.166 44 G HA2 -0.133 3.829 3.960 0.003 0.000 0.260 44 G HA3 -0.133 3.829 3.960 0.003 0.000 0.260 44 G C 0.207 175.123 174.900 0.028 0.000 0.986 44 G CA 0.274 45.389 45.100 0.026 0.000 0.683 44 G HN 1.323 nan 8.290 nan 0.000 0.527 45 A N -0.550 122.288 122.820 0.031 0.000 2.303 45 A HA 0.832 5.154 4.320 0.003 0.000 0.317 45 A C 0.541 178.139 177.584 0.024 0.000 1.149 45 A CA -0.383 51.673 52.037 0.032 0.000 0.822 45 A CB 0.607 19.632 19.000 0.042 0.000 1.131 45 A HN 0.459 nan 8.150 nan 0.000 0.493 46 R N 0.827 121.340 120.500 0.022 0.000 2.370 46 R HA 0.395 4.737 4.340 0.003 0.000 0.309 46 R C -0.941 175.370 176.300 0.018 0.000 1.059 46 R CA 0.467 56.577 56.100 0.017 0.000 0.981 46 R CB 0.006 30.315 30.300 0.015 0.000 0.972 46 R HN 0.633 nan 8.270 nan 0.000 0.437 47 I N 3.353 123.931 120.570 0.015 0.000 2.406 47 I HA 0.276 4.448 4.170 0.003 0.000 0.290 47 I C -0.269 175.854 176.117 0.009 0.000 0.999 47 I CA -0.652 60.656 61.300 0.014 0.000 1.124 47 I CB 1.691 39.697 38.000 0.010 0.000 1.289 47 I HN 0.550 nan 8.210 nan 0.000 0.441 48 N N 7.672 126.377 118.700 0.010 0.000 2.258 48 N HA 0.550 5.292 4.740 0.003 0.000 0.299 48 N C -1.526 173.987 175.510 0.005 0.000 1.047 48 N CA -0.457 52.597 53.050 0.007 0.000 0.814 48 N CB 2.277 40.769 38.487 0.007 0.000 1.413 48 N HN 0.496 nan 8.380 nan 0.000 0.478 49 I N 2.318 122.890 120.570 0.003 0.000 2.382 49 I HA 0.135 4.307 4.170 0.003 0.000 0.286 49 I C 0.647 176.765 176.117 0.002 0.000 1.002 49 I CA -0.832 60.468 61.300 0.001 0.000 1.135 49 I CB 1.674 39.673 38.000 -0.001 0.000 1.288 49 I HN 0.493 nan 8.210 nan 0.000 0.448 50 S N 4.443 120.144 115.700 0.002 0.000 2.544 50 S HA 0.058 4.530 4.470 0.003 0.000 0.290 50 S C 0.137 174.739 174.600 0.003 0.000 1.276 50 S CA -0.650 57.551 58.200 0.003 0.000 1.075 50 S CB 0.259 63.461 63.200 0.003 0.000 0.849 50 S HN 0.716 nan 8.310 nan 0.000 0.494 51 E N 2.459 122.661 120.200 0.003 0.000 2.391 51 E HA 0.510 4.862 4.350 0.003 0.000 0.255 51 E C 0.490 177.093 176.600 0.005 0.000 1.187 51 E CA -0.659 55.743 56.400 0.004 0.000 0.941 51 E CB -0.005 29.697 29.700 0.003 0.000 1.010 51 E HN 1.453 nan 8.360 nan 0.000 0.458 52 G N 1.857 110.660 108.800 0.005 0.000 3.322 52 G HA2 -0.196 3.766 3.960 0.003 0.000 0.686 52 G HA3 -0.196 3.766 3.960 0.003 0.000 0.686 52 G C -0.266 174.638 174.900 0.007 0.000 1.015 52 G CA -0.229 44.874 45.100 0.005 0.000 0.826 52 G HN 0.778 nan 8.290 nan 0.000 0.538 53 N N 1.073 119.777 118.700 0.007 0.000 2.509 53 N HA 0.102 4.844 4.740 0.003 0.000 0.239 53 N C 0.983 176.500 175.510 0.011 0.000 1.215 53 N CA 0.329 53.384 53.050 0.009 0.000 0.882 53 N CB -0.094 38.397 38.487 0.007 0.000 1.189 53 N HN 0.895 nan 8.380 nan 0.000 0.490 54 C N 1.748 121.055 119.300 0.012 0.000 2.378 54 C HA -0.015 4.447 4.460 0.003 0.000 0.395 54 C C -0.591 174.414 174.990 0.024 0.000 1.476 54 C CA -0.798 58.230 59.018 0.016 0.000 1.541 54 C CB -0.008 27.741 27.740 0.015 0.000 2.524 54 C HN 0.449 nan 8.230 nan 0.000 0.595 55 P HA 0.017 nan 4.420 nan 0.000 0.225 55 P C -0.135 177.214 177.300 0.083 0.000 1.156 55 P CA 1.071 64.198 63.100 0.046 0.000 0.787 55 P CB 0.105 31.824 31.700 0.032 0.000 0.802 56 E N 0.521 120.761 120.200 0.067 0.000 2.376 56 E HA 0.241 4.593 4.350 0.003 0.000 0.236 56 E C -0.442 176.173 176.600 0.025 0.000 0.962 56 E CA -0.450 55.991 56.400 0.069 0.000 0.768 56 E CB 0.089 29.831 29.700 0.070 0.000 1.236 56 E HN -0.018 nan 8.360 nan 0.000 0.431 57 R N 2.837 123.344 120.500 0.010 0.000 2.720 57 R HA 0.611 4.952 4.340 0.003 0.000 0.272 57 R C -0.274 176.019 176.300 -0.012 0.000 0.991 57 R CA -0.967 55.133 56.100 0.001 0.000 1.010 57 R CB 1.527 31.831 30.300 0.006 0.000 1.141 57 R HN 0.394 nan 8.270 nan 0.000 0.494 58 I N 2.360 122.926 120.570 -0.006 0.000 2.404 58 I HA 0.356 4.527 4.170 0.003 0.000 0.293 58 I C -0.241 175.875 176.117 -0.002 0.000 0.992 58 I CA -0.465 60.831 61.300 -0.006 0.000 1.149 58 I CB 1.548 39.546 38.000 -0.002 0.000 1.315 58 I HN 0.318 nan 8.210 nan 0.000 0.446 59 I N 5.187 125.757 120.570 0.000 0.000 2.339 59 I HA 0.273 4.445 4.170 0.003 0.000 0.290 59 I C -0.294 175.832 176.117 0.016 0.000 0.994 59 I CA -0.260 61.044 61.300 0.007 0.000 1.191 59 I CB 1.587 39.590 38.000 0.005 0.000 1.343 59 I HN 0.510 nan 8.210 nan 0.000 0.458 60 T N 7.568 122.131 114.554 0.015 0.000 2.929 60 T HA 0.450 4.802 4.350 0.003 0.000 0.331 60 T C 0.031 174.745 174.700 0.023 0.000 1.120 60 T CA -0.482 61.629 62.100 0.018 0.000 0.973 60 T CB 0.035 68.911 68.868 0.012 0.000 1.036 60 T HN 0.269 nan 8.240 nan 0.000 0.502 61 L N 2.702 123.945 121.223 0.034 0.000 2.349 61 L HA 0.775 5.117 4.340 0.003 0.000 0.275 61 L C 0.430 177.318 176.870 0.030 0.000 1.115 61 L CA -0.637 54.226 54.840 0.039 0.000 0.820 61 L CB 0.539 42.635 42.059 0.062 0.000 1.135 61 L HN 0.599 nan 8.230 nan 0.000 0.445 62 A N 2.131 124.967 122.820 0.027 0.000 2.594 62 A HA 0.957 5.279 4.320 0.003 0.000 0.295 62 A C -0.247 177.351 177.584 0.025 0.000 1.071 62 A CA 0.113 52.163 52.037 0.022 0.000 0.685 62 A CB 1.983 20.992 19.000 0.016 0.000 1.285 62 A HN 0.979 nan 8.150 nan 0.000 0.405 63 G N 0.007 108.820 108.800 0.023 0.000 2.359 63 G HA2 0.407 4.369 3.960 0.003 0.000 0.303 63 G HA3 0.407 4.369 3.960 0.003 0.000 0.303 63 G C -3.526 171.389 174.900 0.026 0.000 1.293 63 G CA -0.543 44.572 45.100 0.025 0.000 0.964 63 G HN 0.677 nan 8.290 nan 0.000 0.531 64 P HA 0.170 nan 4.420 nan 0.000 0.264 64 P C 1.391 178.713 177.300 0.036 0.000 1.183 64 P CA 0.832 63.947 63.100 0.025 0.000 0.763 64 P CB 0.429 32.142 31.700 0.023 0.000 0.807 65 T N 1.688 116.258 114.554 0.027 0.000 2.693 65 T HA -0.315 4.037 4.350 0.003 0.000 0.263 65 T C 1.554 176.301 174.700 0.078 0.000 1.046 65 T CA 2.401 64.522 62.100 0.035 0.000 1.160 65 T CB -0.852 68.016 68.868 0.000 0.000 0.853 65 T HN 0.544 nan 8.240 nan 0.000 0.462 66 N N 0.564 119.302 118.700 0.063 0.000 2.300 66 N HA 0.115 4.856 4.740 0.003 0.000 0.179 66 N C 1.936 177.539 175.510 0.155 0.000 1.016 66 N CA 0.978 54.089 53.050 0.102 0.000 0.876 66 N CB -0.364 38.152 38.487 0.048 0.000 0.979 66 N HN 0.401 nan 8.380 nan 0.000 0.432 67 A N 0.617 123.499 122.820 0.102 0.000 1.902 67 A HA -0.089 4.233 4.320 0.003 0.000 0.217 67 A C 1.924 179.575 177.584 0.112 0.000 1.181 67 A CA 0.956 53.048 52.037 0.092 0.000 0.623 67 A CB -0.628 18.408 19.000 0.060 0.000 0.818 67 A HN 0.251 nan 8.150 nan 0.000 0.443 68 I N -1.281 119.359 120.570 0.116 0.000 2.091 68 I HA -0.226 3.946 4.170 0.003 0.000 0.239 68 I C 2.260 178.473 176.117 0.160 0.000 1.061 68 I CA 1.153 62.522 61.300 0.116 0.000 1.317 68 I CB -1.588 36.471 38.000 0.098 0.000 1.031 68 I HN 0.432 nan 8.210 nan 0.000 0.401 69 F N 1.602 121.581 119.950 0.048 0.000 2.115 69 F HA -0.306 4.224 4.527 0.005 0.000 0.300 69 F C 2.454 178.334 175.800 0.134 0.000 1.092 69 F CA 1.966 60.015 58.000 0.082 0.000 1.245 69 F CB -0.282 38.740 39.000 0.036 0.000 0.995 69 F HN 0.054 nan 8.300 nan 0.000 0.481 70 K N -0.148 120.354 120.400 0.170 0.000 2.026 70 K HA -0.123 4.199 4.320 0.003 0.000 0.208 70 K C 2.335 178.934 176.600 -0.003 0.000 1.048 70 K CA 1.387 57.712 56.287 0.065 0.000 0.929 70 K CB -0.667 31.893 32.500 0.100 0.000 0.713 70 K HN 0.302 nan 8.250 nan 0.000 0.439 71 A N 0.775 123.616 122.820 0.034 0.000 1.933 71 A HA -0.174 4.148 4.320 0.003 0.000 0.218 71 A C 2.037 179.616 177.584 -0.009 0.000 1.175 71 A CA 1.189 53.235 52.037 0.015 0.000 0.628 71 A CB -0.731 18.292 19.000 0.039 0.000 0.814 71 A HN 0.354 nan 8.150 nan 0.000 0.444 72 F N 0.925 120.778 119.950 -0.163 0.000 2.102 72 F HA 0.121 4.649 4.527 0.003 0.000 0.298 72 F C 1.812 177.459 175.800 -0.256 0.000 1.105 72 F CA 0.464 58.337 58.000 -0.211 0.000 1.239 72 F CB -0.437 38.395 39.000 -0.281 0.000 0.991 72 F HN 0.317 nan 8.300 nan 0.000 0.474 76 I N 1.798 122.093 120.570 -0.458 0.000 2.264 76 I HA -0.275 3.897 4.170 0.003 0.000 0.248 76 I C 1.918 177.909 176.117 -0.211 0.000 1.111 76 I CA 1.946 63.022 61.300 -0.374 0.000 1.382 76 I CB -0.955 36.770 38.000 -0.459 0.000 1.060 76 I HN 0.279 nan 8.210 nan 0.000 0.418 77 D N -0.286 120.003 120.400 -0.185 0.000 2.350 77 D HA -0.183 4.459 4.640 0.003 0.000 0.216 77 D C 2.138 178.383 176.300 -0.092 0.000 0.968 77 D CA 0.806 54.737 54.000 -0.116 0.000 0.894 77 D CB 0.241 40.980 40.800 -0.102 0.000 0.909 77 D HN 0.091 nan 8.370 nan 0.000 0.520 78 K N -0.740 119.597 120.400 -0.105 0.000 2.214 78 K HA 0.198 4.520 4.320 0.003 0.000 0.201 78 K C 1.811 178.368 176.600 -0.071 0.000 1.049 78 K CA 0.296 56.537 56.287 -0.078 0.000 0.978 78 K CB -0.023 32.430 32.500 -0.078 0.000 0.842 78 K HN 0.049 nan 8.250 nan 0.000 0.474 79 L N 1.639 122.808 121.223 -0.089 0.000 2.127 79 L HA -0.168 4.174 4.340 0.003 0.000 0.211 79 L C 2.115 178.951 176.870 -0.056 0.000 1.089 79 L CA 1.785 56.583 54.840 -0.071 0.000 0.757 79 L CB -0.547 41.459 42.059 -0.088 0.000 0.899 79 L HN 0.370 nan 8.230 nan 0.000 0.434 80 E N 0.386 120.547 120.200 -0.064 0.000 2.385 80 E HA -0.080 4.272 4.350 0.003 0.000 0.194 80 E C 1.064 177.643 176.600 -0.036 0.000 1.013 80 E CA -0.194 56.178 56.400 -0.046 0.000 0.866 80 E CB -0.034 29.638 29.700 -0.046 0.000 0.832 80 E HN 0.494 nan 8.360 nan 0.000 0.500 81 E N 0.000 120.177 120.200 -0.039 0.000 2.725 81 E HA 0.000 4.352 4.350 0.003 0.000 0.291 81 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 81 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 81 E HN 0.000 nan 8.360 nan 0.000 0.440