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 1n34_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.304 177.300 0.006 0.000 0.000 16 P CA 0.000 63.102 63.100 0.004 0.000 0.000 16 P CB 0.000 31.702 31.700 0.004 0.000 0.000 17 S N 0.037 115.741 115.700 0.006 0.000 2.723 17 S HA -0.235 4.235 4.470 0.000 0.000 0.261 17 S C 1.408 176.015 174.600 0.012 0.000 1.294 17 S CA 1.874 60.080 58.200 0.010 0.000 1.467 17 S CB -0.536 62.671 63.200 0.012 0.000 1.849 17 S HN 0.379 nan 8.310 nan 0.000 0.672 18 R N 1.013 121.519 120.500 0.010 0.000 2.282 18 R HA 0.137 4.477 4.340 0.000 0.000 0.195 18 R C 2.158 178.463 176.300 0.008 0.000 0.909 18 R CA 0.799 56.906 56.100 0.011 0.000 1.039 18 R CB -0.302 30.004 30.300 0.009 0.000 1.015 18 R HN 0.801 nan 8.270 nan 0.000 0.513 19 K N 1.024 121.428 120.400 0.005 0.000 2.049 19 K HA -0.171 4.149 4.320 0.000 0.000 0.219 19 K C 0.441 177.042 176.600 0.002 0.000 1.056 19 K CA 2.075 58.363 56.287 0.002 0.000 0.946 19 K CB -0.190 32.309 32.500 -0.001 0.000 0.723 19 K HN 0.019 nan 8.250 nan 0.000 0.453 20 A N 1.267 124.088 122.820 0.001 0.000 2.741 20 A HA 0.359 4.679 4.320 0.000 0.000 0.298 20 A C -1.386 176.200 177.584 0.004 0.000 1.153 20 A CA -0.886 51.151 52.037 0.000 0.000 0.816 20 A CB 1.036 20.030 19.000 -0.009 0.000 1.396 20 A HN 0.118 nan 8.150 nan 0.000 0.407 21 K N 1.904 122.315 120.400 0.019 0.000 2.361 21 K HA 0.273 4.593 4.320 0.000 0.000 0.283 21 K C 1.428 178.052 176.600 0.040 0.000 1.078 21 K CA 0.264 56.573 56.287 0.037 0.000 1.041 21 K CB -0.008 32.521 32.500 0.050 0.000 0.932 21 K HN 0.494 nan 8.250 nan 0.000 0.462 22 V N 3.796 123.720 119.914 0.016 0.000 2.273 22 V HA -0.504 3.616 4.120 0.000 0.000 0.248 22 V C 2.310 178.438 176.094 0.056 0.000 1.023 22 V CA 2.476 64.748 62.300 -0.046 0.000 1.055 22 V CB -0.605 31.099 31.823 -0.197 0.000 0.692 22 V HN 1.065 nan 8.190 nan 0.000 0.491 23 K N -0.437 120.091 120.400 0.213 0.000 2.635 23 K HA -0.436 3.884 4.320 0.000 0.000 0.203 23 K C 1.829 178.546 176.600 0.195 0.000 0.873 23 K CA 2.923 59.389 56.287 0.297 0.000 0.919 23 K CB -0.731 31.899 32.500 0.217 0.000 1.309 23 K HN 0.599 nan 8.250 nan 0.000 0.542 24 A N -0.198 122.686 122.820 0.107 0.000 1.929 24 A HA -0.055 4.265 4.320 0.000 0.000 0.216 24 A C 2.021 179.639 177.584 0.057 0.000 1.176 24 A CA 1.976 54.054 52.037 0.068 0.000 0.628 24 A CB -0.613 18.413 19.000 0.042 0.000 0.816 24 A HN 0.583 nan 8.150 nan 0.000 0.444 25 T N 0.489 115.065 114.554 0.038 0.000 2.969 25 T HA -0.028 4.322 4.350 0.000 0.000 0.271 25 T C 0.603 175.318 174.700 0.026 0.000 1.127 25 T CA 0.973 63.079 62.100 0.010 0.000 1.102 25 T CB -0.421 68.428 68.868 -0.032 0.000 0.855 25 T HN 0.199 nan 8.240 nan 0.000 0.536 26 L N -1.453 119.818 121.223 0.081 0.000 2.177 26 L HA 0.795 5.135 4.340 0.000 0.000 0.255 26 L C 0.797 177.750 176.870 0.138 0.000 1.065 26 L CA -0.967 53.946 54.840 0.121 0.000 0.982 26 L CB 0.193 42.368 42.059 0.194 0.000 1.559 26 L HN 0.086 nan 8.230 nan 0.000 0.492 27 G N -1.080 107.819 108.800 0.165 0.000 2.820 27 G HA2 0.500 4.460 3.960 0.000 0.000 0.291 27 G HA3 0.500 4.460 3.960 0.000 0.000 0.291 27 G C -0.737 174.215 174.900 0.086 0.000 1.323 27 G CA -0.483 44.674 45.100 0.096 0.000 1.055 27 G HN 0.655 nan 8.290 nan 0.000 0.520 28 E N -0.958 119.226 120.200 -0.026 0.000 2.465 28 E HA 0.308 4.658 4.350 0.000 0.000 0.260 28 E C -1.040 175.540 176.600 -0.033 0.000 0.980 28 E CA 0.070 56.378 56.400 -0.153 0.000 0.927 28 E CB 0.168 29.805 29.700 -0.105 0.000 0.934 28 E HN 0.374 nan 8.360 nan 0.000 0.459 29 F N -0.458 119.506 119.950 0.023 0.000 2.631 29 F HA 0.308 4.835 4.527 0.000 0.000 0.308 29 F C -0.767 175.035 175.800 0.004 0.000 1.097 29 F CA -2.037 55.975 58.000 0.021 0.000 0.952 29 F CB 1.036 40.067 39.000 0.051 0.000 1.307 29 F HN 0.246 nan 8.300 nan 0.000 0.450 30 D N 3.288 123.846 120.400 0.263 0.000 2.541 30 D HA 0.004 4.644 4.640 0.000 0.000 0.231 30 D C 1.439 177.860 176.300 0.203 0.000 1.163 30 D CA 0.208 54.288 54.000 0.132 0.000 1.077 30 D CB 0.279 41.101 40.800 0.037 0.000 1.110 30 D HN 0.708 nan 8.370 nan 0.000 0.499 31 L N 2.960 124.348 121.223 0.276 0.000 2.468 31 L HA -0.184 4.156 4.340 0.000 0.000 0.225 31 L C 1.711 178.621 176.870 0.068 0.000 1.139 31 L CA 1.545 56.538 54.840 0.256 0.000 0.792 31 L CB -0.255 41.891 42.059 0.145 0.000 0.916 31 L HN 0.388 nan 8.230 nan 0.000 0.446 32 R N -0.196 120.317 120.500 0.022 0.000 2.189 32 R HA -0.040 4.300 4.340 0.000 0.000 0.203 32 R C 0.336 176.572 176.300 -0.107 0.000 1.012 32 R CA 0.062 56.143 56.100 -0.031 0.000 1.015 32 R CB 0.160 30.437 30.300 -0.038 0.000 0.938 32 R HN 0.288 nan 8.270 nan 0.000 0.472 33 D N 0.222 120.538 120.400 -0.139 0.000 2.401 33 D HA -0.099 4.541 4.640 0.000 0.000 0.254 33 D C 0.758 176.908 176.300 -0.249 0.000 1.192 33 D CA -0.069 53.739 54.000 -0.319 0.000 0.885 33 D CB 0.619 41.297 40.800 -0.203 0.000 1.147 33 D HN 0.252 nan 8.370 nan 0.000 0.478 34 Y N 2.934 123.240 120.300 0.008 0.000 2.269 34 Y HA 0.177 4.727 4.550 -0.000 0.000 0.294 34 Y C 2.126 178.025 175.900 -0.001 0.000 1.120 34 Y CA 0.349 58.447 58.100 -0.003 0.000 1.159 34 Y CB -0.720 37.736 38.460 -0.006 0.000 1.024 34 Y HN 0.277 nan 8.280 nan 0.000 0.532 35 R N 1.003 121.678 120.500 0.292 0.000 2.127 35 R HA -0.170 4.170 4.340 0.000 0.000 0.238 35 R C 1.066 177.415 176.300 0.082 0.000 1.134 35 R CA 1.209 57.441 56.100 0.221 0.000 0.975 35 R CB -0.563 29.864 30.300 0.212 0.000 0.865 35 R HN 0.506 nan 8.270 nan 0.000 0.447 36 N N 1.637 120.352 118.700 0.024 0.000 3.085 36 N HA -0.059 4.681 4.740 0.000 0.000 0.313 36 N C 1.342 176.854 175.510 0.003 0.000 1.277 36 N CA -0.312 52.742 53.050 0.007 0.000 1.150 36 N CB 0.239 38.721 38.487 -0.009 0.000 1.437 36 N HN 0.048 nan 8.380 nan 0.000 0.558 37 V N -0.974 118.954 119.914 0.023 0.000 2.242 37 V HA -0.377 3.743 4.120 0.000 0.000 0.257 37 V C 2.039 178.124 176.094 -0.014 0.000 1.073 37 V CA 1.717 64.025 62.300 0.014 0.000 1.058 37 V CB -0.741 31.093 31.823 0.019 0.000 0.664 37 V HN 0.434 nan 8.190 nan 0.000 0.451 38 E N 0.282 120.471 120.200 -0.019 0.000 2.132 38 E HA -0.290 4.060 4.350 0.000 0.000 0.218 38 E C 2.220 178.775 176.600 -0.075 0.000 1.058 38 E CA 2.109 58.486 56.400 -0.038 0.000 0.882 38 E CB -1.143 28.540 29.700 -0.028 0.000 0.774 38 E HN 0.634 nan 8.360 nan 0.000 0.467 39 V N 0.792 120.649 119.914 -0.095 0.000 2.221 39 V HA -0.230 3.890 4.120 0.000 0.000 0.242 39 V C 2.569 178.560 176.094 -0.170 0.000 1.041 39 V CA 1.769 63.958 62.300 -0.186 0.000 0.995 39 V CB -0.658 31.006 31.823 -0.264 0.000 0.635 39 V HN 0.251 nan 8.190 nan 0.000 0.448 40 L N 0.066 121.255 121.223 -0.057 0.000 2.056 40 L HA -0.427 3.913 4.340 0.000 0.000 0.237 40 L C 2.629 179.532 176.870 0.055 0.000 1.106 40 L CA 3.064 57.959 54.840 0.092 0.000 0.829 40 L CB -0.979 41.107 42.059 0.045 0.000 0.924 40 L HN 0.387 nan 8.230 nan 0.000 0.447 41 K N -0.774 119.616 120.400 -0.016 0.000 2.128 41 K HA -0.344 3.976 4.320 0.000 0.000 0.220 41 K C 2.044 178.596 176.600 -0.079 0.000 1.049 41 K CA 2.347 58.612 56.287 -0.037 0.000 0.948 41 K CB -0.467 32.004 32.500 -0.049 0.000 0.742 41 K HN 0.285 nan 8.250 nan 0.000 0.465 42 R N -0.176 120.209 120.500 -0.191 0.000 2.154 42 R HA -0.156 4.184 4.340 0.000 0.000 0.248 42 R C 1.956 178.056 176.300 -0.334 0.000 1.155 42 R CA 1.683 57.595 56.100 -0.314 0.000 0.979 42 R CB -0.364 29.640 30.300 -0.492 0.000 0.869 42 R HN 0.246 nan 8.270 nan 0.000 0.452 43 F N 0.229 120.129 119.950 -0.083 0.000 2.816 43 F HA 0.046 4.573 4.527 0.000 0.000 0.302 43 F C 0.697 176.469 175.800 -0.047 0.000 1.178 43 F CA -0.015 57.949 58.000 -0.060 0.000 1.421 43 F CB 0.248 39.207 39.000 -0.068 0.000 1.114 43 F HN -0.105 nan 8.300 nan 0.000 0.573 44 L N 0.245 121.507 121.223 0.066 0.000 2.322 44 L HA 0.299 4.639 4.340 0.000 0.000 0.279 44 L C 0.853 177.731 176.870 0.012 0.000 1.036 44 L CA -0.310 54.552 54.840 0.036 0.000 0.807 44 L CB 1.568 43.634 42.059 0.011 0.000 1.226 44 L HN 0.098 nan 8.230 nan 0.000 0.433 45 S N 2.470 118.180 115.700 0.016 0.000 2.618 45 S HA 0.052 4.522 4.470 0.000 0.000 0.254 45 S C 1.031 175.631 174.600 0.001 0.000 1.284 45 S CA -0.275 57.930 58.200 0.009 0.000 0.975 45 S CB 0.289 63.497 63.200 0.014 0.000 1.022 45 S HN 0.583 nan 8.310 nan 0.000 0.571 46 E N 0.348 120.549 120.200 0.002 0.000 2.209 46 E HA 0.039 4.389 4.350 0.000 0.000 0.196 46 E C 0.822 177.424 176.600 0.004 0.000 0.993 46 E CA 1.541 57.941 56.400 -0.000 0.000 0.819 46 E CB -0.609 29.092 29.700 0.002 0.000 0.745 46 E HN 0.648 nan 8.360 nan 0.000 0.477 47 T N -1.566 112.993 114.554 0.009 0.000 2.819 47 T HA 0.471 4.821 4.350 0.000 0.000 0.271 47 T C 1.289 175.997 174.700 0.015 0.000 0.986 47 T CA -0.308 61.800 62.100 0.014 0.000 0.989 47 T CB 0.976 69.855 68.868 0.018 0.000 1.396 47 T HN 0.113 nan 8.240 nan 0.000 0.597 48 G N 0.457 109.270 108.800 0.022 0.000 2.848 48 G HA2 0.030 3.990 3.960 0.000 0.000 0.208 48 G HA3 0.030 3.990 3.960 0.000 0.000 0.208 48 G C 0.436 175.340 174.900 0.006 0.000 1.152 48 G CA 0.026 45.136 45.100 0.017 0.000 0.789 48 G HN 0.263 nan 8.290 nan 0.000 0.531 49 K N 0.685 121.093 120.400 0.014 0.000 2.436 49 K HA 0.098 4.418 4.320 0.000 0.000 0.275 49 K C 0.212 176.818 176.600 0.011 0.000 0.999 49 K CA -0.086 56.208 56.287 0.013 0.000 0.980 49 K CB 1.352 33.862 32.500 0.017 0.000 0.919 49 K HN 0.084 nan 8.250 nan 0.000 0.484 50 I N 4.697 125.271 120.570 0.007 0.000 2.311 50 I HA 0.006 4.176 4.170 0.000 0.000 0.297 50 I C 0.647 176.786 176.117 0.036 0.000 1.131 50 I CA -0.426 60.883 61.300 0.014 0.000 1.289 50 I CB -0.131 37.864 38.000 -0.008 0.000 1.446 50 I HN 0.304 nan 8.210 nan 0.000 0.524 51 L N 8.265 129.528 121.223 0.066 0.000 2.742 51 L HA -0.130 4.210 4.340 0.000 0.000 0.297 51 L C -1.889 175.025 176.870 0.074 0.000 1.238 51 L CA -0.714 54.175 54.840 0.081 0.000 0.895 51 L CB -0.443 41.693 42.059 0.129 0.000 1.166 51 L HN 0.314 nan 8.230 nan 0.000 0.494 52 P HA 0.081 nan 4.420 nan 0.000 0.275 52 P C 0.428 177.759 177.300 0.052 0.000 1.270 52 P CA -0.534 62.591 63.100 0.041 0.000 0.791 52 P CB 0.483 32.202 31.700 0.032 0.000 1.089 53 R N 0.567 121.089 120.500 0.037 0.000 2.115 53 R HA -0.051 4.289 4.340 0.000 0.000 0.230 53 R C 1.821 178.149 176.300 0.047 0.000 1.111 53 R CA 1.369 57.493 56.100 0.039 0.000 0.976 53 R CB -0.544 29.770 30.300 0.024 0.000 0.870 53 R HN 0.450 nan 8.270 nan 0.000 0.445 54 R N 0.185 120.708 120.500 0.038 0.000 2.377 54 R HA -0.026 4.314 4.340 0.000 0.000 0.207 54 R C 1.293 177.618 176.300 0.042 0.000 1.075 54 R CA 0.716 56.837 56.100 0.035 0.000 1.035 54 R CB 0.122 30.438 30.300 0.026 0.000 0.857 54 R HN 0.042 nan 8.270 nan 0.000 0.475 55 R N -1.604 118.932 120.500 0.060 0.000 2.716 55 R HA 0.029 4.369 4.340 0.000 0.000 0.186 55 R C 1.942 178.309 176.300 0.112 0.000 0.830 55 R CA 1.223 57.362 56.100 0.066 0.000 1.059 55 R CB -0.564 29.770 30.300 0.057 0.000 1.531 55 R HN 0.233 nan 8.270 nan 0.000 0.633 56 T N -0.806 113.847 114.554 0.165 0.000 3.098 56 T HA 0.001 4.351 4.350 0.000 0.000 0.266 56 T C 1.492 176.335 174.700 0.237 0.000 1.145 56 T CA 1.005 63.281 62.100 0.294 0.000 1.092 56 T CB -0.353 68.656 68.868 0.234 0.000 0.908 56 T HN 0.457 nan 8.240 nan 0.000 0.526 57 G N 1.272 110.154 108.800 0.137 0.000 2.352 57 G HA2 -0.274 3.686 3.960 0.000 0.000 0.295 57 G HA3 -0.274 3.686 3.960 0.000 0.000 0.295 57 G C 0.121 175.077 174.900 0.093 0.000 0.991 57 G CA 0.957 46.118 45.100 0.102 0.000 0.796 57 G HN 0.647 nan 8.290 nan 0.000 0.511 58 L N -0.263 121.011 121.223 0.084 0.000 2.642 58 L HA 0.656 4.996 4.340 0.000 0.000 0.229 58 L C 1.267 178.148 176.870 0.018 0.000 1.179 58 L CA -0.147 54.720 54.840 0.045 0.000 0.834 58 L CB 0.782 42.846 42.059 0.009 0.000 1.515 58 L HN 0.335 nan 8.230 nan 0.000 0.512 59 S N -1.616 114.083 115.700 -0.002 0.000 2.578 59 S HA 0.375 4.845 4.470 0.000 0.000 0.301 59 S C 0.824 175.416 174.600 -0.012 0.000 1.091 59 S CA -0.274 57.922 58.200 -0.006 0.000 1.032 59 S CB 1.452 64.644 63.200 -0.013 0.000 1.064 59 S HN 0.759 nan 8.310 nan 0.000 0.508 60 G N 1.163 109.958 108.800 -0.009 0.000 2.568 60 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 60 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 60 G C 1.055 175.945 174.900 -0.017 0.000 1.104 60 G CA 1.132 46.225 45.100 -0.011 0.000 0.738 60 G HN 0.778 nan 8.290 nan 0.000 0.574 61 K N -0.024 120.365 120.400 -0.019 0.000 2.102 61 K HA 0.085 4.405 4.320 0.000 0.000 0.208 61 K C 2.350 178.931 176.600 -0.031 0.000 1.027 61 K CA 0.612 56.885 56.287 -0.023 0.000 0.958 61 K CB -0.052 32.435 32.500 -0.022 0.000 0.819 61 K HN 0.286 nan 8.250 nan 0.000 0.453 62 E N 0.788 120.967 120.200 -0.034 0.000 2.035 62 E HA -0.329 4.021 4.350 0.000 0.000 0.204 62 E C 2.051 178.612 176.600 -0.064 0.000 1.025 62 E CA 1.880 58.252 56.400 -0.045 0.000 0.835 62 E CB -0.230 29.447 29.700 -0.039 0.000 0.764 62 E HN 0.266 nan 8.360 nan 0.000 0.457 63 Q N 1.192 120.958 119.800 -0.058 0.000 2.268 63 Q HA -0.222 4.118 4.340 0.000 0.000 0.210 63 Q C 1.868 177.828 176.000 -0.067 0.000 0.988 63 Q CA 1.768 57.529 55.803 -0.071 0.000 0.883 63 Q CB -0.173 28.544 28.738 -0.034 0.000 0.911 63 Q HN 0.177 nan 8.270 nan 0.000 0.430 64 R N -0.758 119.713 120.500 -0.048 0.000 2.161 64 R HA 0.066 4.406 4.340 0.000 0.000 0.213 64 R C 1.824 178.099 176.300 -0.042 0.000 1.055 64 R CA 0.972 57.050 56.100 -0.038 0.000 0.996 64 R CB 0.004 30.289 30.300 -0.025 0.000 0.901 64 R HN 0.423 nan 8.270 nan 0.000 0.456 65 I N 0.488 121.029 120.570 -0.049 0.000 2.480 65 I HA -0.159 4.011 4.170 0.000 0.000 0.251 65 I C 2.117 178.196 176.117 -0.063 0.000 1.124 65 I CA 0.219 61.493 61.300 -0.043 0.000 1.444 65 I CB -0.167 37.812 38.000 -0.035 0.000 1.098 65 I HN 0.156 nan 8.210 nan 0.000 0.428 66 L N 1.723 122.878 121.223 -0.113 0.000 2.083 66 L HA -0.097 4.243 4.340 0.000 0.000 0.209 66 L C 2.562 179.354 176.870 -0.131 0.000 1.083 66 L CA 1.899 56.629 54.840 -0.184 0.000 0.752 66 L CB -0.721 41.111 42.059 -0.379 0.000 0.899 66 L HN 0.183 nan 8.230 nan 0.000 0.433 67 A N -0.040 122.720 122.820 -0.099 0.000 1.849 67 A HA -0.322 3.998 4.320 0.000 0.000 0.217 67 A C 2.408 179.961 177.584 -0.051 0.000 1.202 67 A CA 2.343 54.340 52.037 -0.067 0.000 0.629 67 A CB -0.801 18.170 19.000 -0.047 0.000 0.834 67 A HN 0.541 nan 8.150 nan 0.000 0.447 68 K N -1.327 119.052 120.400 -0.035 0.000 1.965 68 K HA -0.154 4.166 4.320 0.000 0.000 0.218 68 K C 2.001 178.596 176.600 -0.008 0.000 1.048 68 K CA 2.225 58.503 56.287 -0.015 0.000 0.960 68 K CB -0.821 31.679 32.500 0.000 0.000 0.732 68 K HN 0.404 nan 8.250 nan 0.000 0.444 69 T N 1.906 116.464 114.554 0.006 0.000 2.261 69 T HA -0.335 4.015 4.350 0.000 0.000 0.203 69 T C 1.759 176.474 174.700 0.026 0.000 1.596 69 T CA 2.719 64.841 62.100 0.037 0.000 1.039 69 T CB -0.796 68.071 68.868 -0.002 0.000 0.818 69 T HN 0.320 nan 8.240 nan 0.000 0.433 70 I N 1.107 121.663 120.570 -0.023 0.000 2.094 70 I HA -0.382 3.788 4.170 0.000 0.000 0.236 70 I C 2.617 178.680 176.117 -0.089 0.000 1.016 70 I CA 2.209 63.478 61.300 -0.052 0.000 1.294 70 I CB -0.571 37.384 38.000 -0.075 0.000 1.006 70 I HN 0.377 nan 8.210 nan 0.000 0.397 71 K N 0.247 120.588 120.400 -0.098 0.000 2.077 71 K HA -0.270 4.050 4.320 0.000 0.000 0.213 71 K C 2.195 178.745 176.600 -0.083 0.000 1.051 71 K CA 1.849 58.064 56.287 -0.120 0.000 0.929 71 K CB -0.348 32.115 32.500 -0.061 0.000 0.715 71 K HN 0.347 nan 8.250 nan 0.000 0.451 72 R N 0.299 120.782 120.500 -0.029 0.000 2.088 72 R HA -0.170 4.170 4.340 0.000 0.000 0.232 72 R C 2.544 178.805 176.300 -0.064 0.000 1.136 72 R CA 1.512 57.594 56.100 -0.031 0.000 0.926 72 R CB -0.660 29.654 30.300 0.023 0.000 0.837 72 R HN 0.276 nan 8.270 nan 0.000 0.429 73 A N 1.471 124.276 122.820 -0.024 0.000 1.903 73 A HA -0.273 4.047 4.320 0.000 0.000 0.219 73 A C 2.166 179.721 177.584 -0.049 0.000 1.191 73 A CA 1.887 53.912 52.037 -0.020 0.000 0.638 73 A CB -0.602 18.416 19.000 0.031 0.000 0.823 73 A HN 0.308 nan 8.150 nan 0.000 0.451 74 R N -0.619 119.802 120.500 -0.132 0.000 2.097 74 R HA -0.166 4.174 4.340 0.000 0.000 0.236 74 R C 2.112 178.463 176.300 0.085 0.000 1.135 74 R CA 1.918 57.877 56.100 -0.236 0.000 0.934 74 R CB -0.668 29.118 30.300 -0.856 0.000 0.846 74 R HN 0.617 nan 8.270 nan 0.000 0.431 75 I N 0.736 121.355 120.570 0.081 0.000 2.091 75 I HA -0.275 3.895 4.170 0.000 0.000 0.239 75 I C 1.665 177.822 176.117 0.066 0.000 1.061 75 I CA 0.950 62.336 61.300 0.144 0.000 1.317 75 I CB -0.295 37.742 38.000 0.063 0.000 1.031 75 I HN 0.186 nan 8.210 nan 0.000 0.401 76 L N 2.166 123.378 121.223 -0.018 0.000 2.949 76 L HA 0.027 4.367 4.340 0.000 0.000 0.263 76 L C 0.970 177.840 176.870 0.001 0.000 1.190 76 L CA 0.580 55.391 54.840 -0.048 0.000 1.022 76 L CB -2.074 39.896 42.059 -0.148 0.000 1.313 76 L HN 0.455 nan 8.230 nan 0.000 0.413 77 G N 0.600 109.434 108.800 0.056 0.000 2.144 77 G HA2 -0.265 3.695 3.960 0.000 0.000 0.251 77 G HA3 -0.265 3.695 3.960 0.000 0.000 0.251 77 G C 0.778 175.706 174.900 0.048 0.000 0.780 77 G CA 0.675 45.822 45.100 0.077 0.000 1.183 77 G HN 0.545 nan 8.290 nan 0.000 0.345 78 L N 0.078 121.325 121.223 0.041 0.000 2.627 78 L HA 0.330 4.670 4.340 0.000 0.000 0.253 78 L C 1.040 177.922 176.870 0.021 0.000 1.042 78 L CA -0.147 54.711 54.840 0.029 0.000 1.110 78 L CB 0.073 42.150 42.059 0.030 0.000 2.151 78 L HN 0.285 nan 8.230 nan 0.000 0.539 79 L N 2.670 123.892 121.223 -0.002 0.000 2.295 79 L HA 0.415 4.755 4.340 0.000 0.000 0.285 79 L C -2.019 174.825 176.870 -0.043 0.000 1.035 79 L CA -1.793 53.028 54.840 -0.031 0.000 0.806 79 L CB 1.502 43.523 42.059 -0.065 0.000 1.214 79 L HN -0.154 nan 8.230 nan 0.000 0.426 80 P HA -0.010 nan 4.420 nan 0.000 0.278 80 P C -0.111 177.194 177.300 0.009 0.000 1.270 80 P CA 0.161 63.301 63.100 0.068 0.000 0.800 80 P CB 0.749 32.485 31.700 0.059 0.000 1.142 81 F N -2.430 117.523 119.950 0.006 0.000 2.784 81 F HA 0.252 4.779 4.527 -0.000 0.000 0.323 81 F C 1.241 177.045 175.800 0.006 0.000 1.085 81 F CA 0.456 58.459 58.000 0.006 0.000 1.196 81 F CB 0.826 39.827 39.000 0.003 0.000 1.053 81 F HN 0.307 nan 8.300 nan 0.000 0.578 82 T N -1.086 113.572 114.554 0.173 0.000 2.676 82 T HA 0.402 4.752 4.350 0.000 0.000 0.308 82 T C -1.848 172.892 174.700 0.067 0.000 1.740 82 T CA -0.522 61.638 62.100 0.100 0.000 0.982 82 T CB 1.376 70.303 68.868 0.098 0.000 1.724 82 T HN -0.166 nan 8.240 nan 0.000 0.497 83 E N 0.505 120.732 120.200 0.046 0.000 2.456 83 E HA 0.479 4.829 4.350 0.000 0.000 0.278 83 E C -1.226 175.389 176.600 0.025 0.000 1.034 83 E CA -0.819 55.600 56.400 0.032 0.000 0.846 83 E CB 1.521 31.235 29.700 0.024 0.000 1.460 83 E HN 0.616 nan 8.360 nan 0.000 0.463 84 K N 1.030 121.441 120.400 0.018 0.000 2.159 84 K HA 0.366 4.686 4.320 0.000 0.000 0.266 84 K C 0.158 176.765 176.600 0.011 0.000 0.975 84 K CA -1.050 55.245 56.287 0.014 0.000 0.865 84 K CB 1.328 33.835 32.500 0.011 0.000 1.087 84 K HN 0.350 nan 8.250 nan 0.000 0.446 85 L N 3.770 125.000 121.223 0.010 0.000 2.678 85 L HA -0.012 4.328 4.340 0.000 0.000 0.276 85 L C -0.248 176.625 176.870 0.006 0.000 1.142 85 L CA 0.155 55.000 54.840 0.008 0.000 0.961 85 L CB -0.330 41.733 42.059 0.008 0.000 1.291 85 L HN 0.390 nan 8.230 nan 0.000 0.476 86 V N 6.531 126.448 119.914 0.005 0.000 3.611 86 V HA 0.268 4.388 4.120 0.000 0.000 0.296 86 V C 1.586 177.681 176.094 0.002 0.000 1.091 86 V CA 0.081 62.383 62.300 0.003 0.000 1.103 86 V CB 0.106 31.931 31.823 0.002 0.000 1.157 86 V HN 1.029 nan 8.190 nan 0.000 0.471 87 R N -0.734 119.767 120.500 0.002 0.000 3.864 87 R HA -0.331 4.009 4.340 0.000 0.000 0.295 87 R C 0.809 177.110 176.300 0.002 0.000 0.444 87 R CA 1.839 57.939 56.100 0.001 0.000 1.092 87 R CB -1.486 28.815 30.300 0.000 0.000 0.912 87 R HN 0.922 nan 8.270 nan 0.000 0.587 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543