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 1hnz_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 0.000 177.303 177.300 0.006 0.000 0.000 16 P CA 0.000 63.103 63.100 0.005 0.000 0.000 16 P CB 0.000 31.703 31.700 0.005 0.000 0.000 17 S N -0.522 115.182 115.700 0.007 0.000 2.931 17 S HA -0.108 4.362 4.470 -0.000 0.000 0.271 17 S C 0.181 174.787 174.600 0.010 0.000 1.309 17 S CA 0.905 59.110 58.200 0.009 0.000 1.181 17 S CB -1.083 62.121 63.200 0.007 0.000 1.435 17 S HN 0.398 nan 8.310 nan 0.000 0.670 18 R N 1.478 121.983 120.500 0.009 0.000 4.390 18 R HA 0.263 4.603 4.340 -0.000 0.000 0.229 18 R C 0.519 176.826 176.300 0.012 0.000 1.674 18 R CA -0.119 55.987 56.100 0.011 0.000 1.526 18 R CB -0.194 30.111 30.300 0.009 0.000 1.418 18 R HN 0.547 nan 8.270 nan 0.000 0.790 19 K N 0.505 120.913 120.400 0.014 0.000 2.520 19 K HA 0.283 4.603 4.320 -0.000 0.000 0.205 19 K C -0.037 176.574 176.600 0.018 0.000 1.035 19 K CA 0.199 56.495 56.287 0.014 0.000 1.188 19 K CB 0.472 32.981 32.500 0.014 0.000 0.894 19 K HN 0.362 nan 8.250 nan 0.000 0.497 20 A N 1.017 123.848 122.820 0.019 0.000 2.432 20 A HA -0.118 4.202 4.320 -0.000 0.000 0.685 20 A C -0.648 176.956 177.584 0.033 0.000 0.141 20 A CA -0.655 51.396 52.037 0.024 0.000 0.039 20 A CB -0.781 18.232 19.000 0.022 0.000 3.967 20 A HN 0.212 nan 8.150 nan 0.000 0.547 21 K N 1.276 121.698 120.400 0.037 0.000 2.494 21 K HA 0.285 4.605 4.320 -0.000 0.000 0.273 21 K C 1.404 178.050 176.600 0.077 0.000 0.970 21 K CA 0.647 56.964 56.287 0.050 0.000 0.963 21 K CB 0.345 32.871 32.500 0.044 0.000 0.913 21 K HN 0.919 nan 8.250 nan 0.000 0.502 22 V N 2.411 122.392 119.914 0.113 0.000 2.871 22 V HA -0.126 3.994 4.120 -0.000 0.000 0.256 22 V C 2.097 178.342 176.094 0.250 0.000 1.082 22 V CA 1.380 63.792 62.300 0.186 0.000 1.105 22 V CB -0.436 31.576 31.823 0.316 0.000 0.713 22 V HN 0.734 nan 8.190 nan 0.000 0.473 23 K N 0.769 121.299 120.400 0.217 0.000 2.103 23 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 23 K C 2.188 178.904 176.600 0.193 0.000 1.052 23 K CA 1.228 57.671 56.287 0.261 0.000 0.945 23 K CB -0.206 32.395 32.500 0.169 0.000 0.722 23 K HN 0.389 nan 8.250 nan 0.000 0.443 24 A N 0.982 123.875 122.820 0.122 0.000 1.834 24 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 24 A C 1.316 178.949 177.584 0.082 0.000 1.203 24 A CA 1.968 54.057 52.037 0.086 0.000 0.621 24 A CB -1.185 17.851 19.000 0.059 0.000 0.841 24 A HN 0.367 nan 8.150 nan 0.000 0.446 25 T N 0.926 115.519 114.554 0.066 0.000 3.826 25 T HA 0.430 4.780 4.350 -0.000 0.000 0.239 25 T C -0.701 174.022 174.700 0.038 0.000 1.007 25 T CA 0.800 62.924 62.100 0.041 0.000 1.171 25 T CB -1.176 67.706 68.868 0.023 0.000 1.153 25 T HN 0.541 nan 8.240 nan 0.000 0.854 26 L N 1.389 122.649 121.223 0.062 0.000 3.733 26 L HA 0.487 4.827 4.340 -0.000 0.000 0.246 26 L C -0.133 176.828 176.870 0.151 0.000 1.003 26 L CA -0.312 54.568 54.840 0.066 0.000 1.051 26 L CB 0.228 42.312 42.059 0.041 0.000 1.704 26 L HN 0.445 nan 8.230 nan 0.000 0.456 27 G N 1.581 110.470 108.800 0.147 0.000 2.557 27 G HA2 0.519 4.479 3.960 -0.000 0.000 0.292 27 G HA3 0.519 4.479 3.960 -0.000 0.000 0.292 27 G C -0.747 174.332 174.900 0.300 0.000 1.237 27 G CA -0.103 45.097 45.100 0.167 0.000 0.978 27 G HN 0.941 nan 8.290 nan 0.000 0.498 28 E N -1.148 119.152 120.200 0.167 0.000 2.465 28 E HA 0.367 4.717 4.350 -0.000 0.000 0.260 28 E C -0.666 176.032 176.600 0.163 0.000 0.980 28 E CA -0.067 56.379 56.400 0.076 0.000 0.927 28 E CB 0.190 29.888 29.700 -0.003 0.000 0.934 28 E HN 0.439 nan 8.360 nan 0.000 0.459 29 F N -0.538 119.431 119.950 0.031 0.000 2.631 29 F HA 0.410 4.937 4.527 0.000 0.000 0.308 29 F C -0.949 174.871 175.800 0.032 0.000 1.097 29 F CA -1.861 56.155 58.000 0.026 0.000 0.952 29 F CB 1.253 40.272 39.000 0.032 0.000 1.307 29 F HN 0.283 nan 8.300 nan 0.000 0.450 30 D N 2.390 122.859 120.400 0.114 0.000 2.339 30 D HA 0.164 4.804 4.640 -0.000 0.000 0.256 30 D C 0.539 176.935 176.300 0.160 0.000 1.214 30 D CA 0.170 54.197 54.000 0.044 0.000 0.877 30 D CB 1.119 41.941 40.800 0.038 0.000 1.111 30 D HN 0.772 nan 8.370 nan 0.000 0.478 31 L N 3.490 124.761 121.223 0.080 0.000 2.478 31 L HA 0.051 4.391 4.340 -0.000 0.000 0.223 31 L C 2.195 179.157 176.870 0.152 0.000 1.140 31 L CA 0.325 55.281 54.840 0.193 0.000 0.842 31 L CB -0.003 42.112 42.059 0.094 0.000 0.953 31 L HN 0.388 nan 8.230 nan 0.000 0.452 32 R N -0.075 120.484 120.500 0.099 0.000 2.246 32 R HA -0.065 4.275 4.340 -0.000 0.000 0.199 32 R C 0.398 176.766 176.300 0.114 0.000 0.984 32 R CA 0.096 56.257 56.100 0.103 0.000 1.015 32 R CB 0.166 30.507 30.300 0.068 0.000 0.930 32 R HN 0.108 nan 8.270 nan 0.000 0.475 33 D N 0.437 120.872 120.400 0.058 0.000 2.342 33 D HA -0.116 4.524 4.640 -0.000 0.000 0.260 33 D C -0.165 176.110 176.300 -0.042 0.000 1.278 33 D CA -0.214 53.745 54.000 -0.068 0.000 0.910 33 D CB 0.352 41.119 40.800 -0.055 0.000 1.079 33 D HN 0.314 nan 8.370 nan 0.000 0.496 34 Y N 2.020 122.345 120.300 0.041 0.000 2.627 34 Y HA 0.398 4.948 4.550 -0.000 0.000 0.339 34 Y C 0.722 176.631 175.900 0.015 0.000 1.137 34 Y CA -0.472 57.645 58.100 0.028 0.000 1.361 34 Y CB 0.013 38.487 38.460 0.022 0.000 1.180 34 Y HN 0.295 nan 8.280 nan 0.000 0.512 35 R N -0.213 120.214 120.500 -0.123 0.000 2.555 35 R HA 0.073 4.413 4.340 -0.000 0.000 0.312 35 R C 0.180 176.446 176.300 -0.056 0.000 0.938 35 R CA -0.093 55.967 56.100 -0.067 0.000 1.112 35 R CB 0.142 30.349 30.300 -0.154 0.000 1.535 35 R HN 0.343 nan 8.270 nan 0.000 0.525 36 N N 2.011 120.673 118.700 -0.062 0.000 3.210 36 N HA -0.008 4.732 4.740 -0.000 0.000 0.314 36 N C 0.937 176.397 175.510 -0.083 0.000 1.291 36 N CA -0.256 52.754 53.050 -0.066 0.000 1.202 36 N CB 0.366 38.821 38.487 -0.055 0.000 1.475 36 N HN -0.059 nan 8.380 nan 0.000 0.554 37 V N 0.718 120.595 119.914 -0.061 0.000 2.613 37 V HA -0.308 3.812 4.120 -0.000 0.000 0.259 37 V C 2.153 178.183 176.094 -0.107 0.000 1.099 37 V CA 1.609 63.869 62.300 -0.068 0.000 1.115 37 V CB -0.545 31.254 31.823 -0.040 0.000 0.686 37 V HN 0.637 nan 8.190 nan 0.000 0.481 38 E N 0.165 120.298 120.200 -0.113 0.000 2.028 38 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 38 E C 2.350 178.820 176.600 -0.215 0.000 0.988 38 E CA 1.454 57.774 56.400 -0.134 0.000 0.799 38 E CB -1.004 28.631 29.700 -0.108 0.000 0.755 38 E HN 0.489 nan 8.360 nan 0.000 0.447 39 V N 1.590 121.344 119.914 -0.267 0.000 2.323 39 V HA -0.155 3.965 4.120 -0.000 0.000 0.244 39 V C 2.481 178.194 176.094 -0.635 0.000 1.041 39 V CA 1.038 63.060 62.300 -0.464 0.000 1.025 39 V CB -0.409 31.118 31.823 -0.493 0.000 0.656 39 V HN 0.164 nan 8.190 nan 0.000 0.451 40 L N -0.092 120.882 121.223 -0.415 0.000 2.012 40 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 40 L C 2.615 179.279 176.870 -0.344 0.000 1.073 40 L CA 2.309 56.943 54.840 -0.343 0.000 0.748 40 L CB -1.003 40.996 42.059 -0.101 0.000 0.891 40 L HN 0.320 nan 8.230 nan 0.000 0.431 41 K N 0.187 120.438 120.400 -0.248 0.000 2.189 41 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 41 K C 2.261 178.729 176.600 -0.220 0.000 1.046 41 K CA 1.347 57.526 56.287 -0.179 0.000 0.928 41 K CB 0.005 32.417 32.500 -0.146 0.000 0.720 41 K HN 0.193 nan 8.250 nan 0.000 0.458 42 R N -0.420 119.835 120.500 -0.408 0.000 2.152 42 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 42 R C 1.662 177.821 176.300 -0.235 0.000 1.117 42 R CA 1.152 56.993 56.100 -0.432 0.000 0.981 42 R CB -0.301 29.572 30.300 -0.711 0.000 0.870 42 R HN 0.357 nan 8.270 nan 0.000 0.451 43 F N 0.151 120.062 119.950 -0.065 0.000 2.693 43 F HA 0.227 4.754 4.527 0.000 0.000 0.303 43 F C 0.719 176.500 175.800 -0.031 0.000 1.097 43 F CA -0.493 57.483 58.000 -0.040 0.000 1.330 43 F CB 0.335 39.317 39.000 -0.030 0.000 1.067 43 F HN -0.226 nan 8.300 nan 0.000 0.565 44 L N 0.030 121.309 121.223 0.094 0.000 2.331 44 L HA 0.374 4.714 4.340 -0.000 0.000 0.275 44 L C 0.725 177.615 176.870 0.033 0.000 1.022 44 L CA -0.808 54.062 54.840 0.049 0.000 0.812 44 L CB 1.809 43.873 42.059 0.009 0.000 1.257 44 L HN 0.030 nan 8.230 nan 0.000 0.435 45 S N 0.769 116.487 115.700 0.029 0.000 2.546 45 S HA 0.130 4.600 4.470 -0.000 0.000 0.265 45 S C 0.443 175.051 174.600 0.013 0.000 1.190 45 S CA -0.522 57.692 58.200 0.022 0.000 1.014 45 S CB 0.256 63.469 63.200 0.022 0.000 1.087 45 S HN 0.567 nan 8.310 nan 0.000 0.525 46 E N 1.070 121.277 120.200 0.012 0.000 2.352 46 E HA 0.321 4.671 4.350 -0.000 0.000 0.197 46 E C -0.503 176.104 176.600 0.012 0.000 1.224 46 E CA 0.168 56.573 56.400 0.009 0.000 1.118 46 E CB -0.873 28.832 29.700 0.008 0.000 1.198 46 E HN 0.569 nan 8.360 nan 0.000 0.454 47 T N -2.516 112.047 114.554 0.015 0.000 2.775 47 T HA 0.358 4.708 4.350 -0.000 0.000 0.320 47 T C 0.795 175.506 174.700 0.019 0.000 1.597 47 T CA -0.591 61.521 62.100 0.021 0.000 1.022 47 T CB 1.217 70.099 68.868 0.024 0.000 1.485 47 T HN 0.014 nan 8.240 nan 0.000 0.494 48 G N 0.906 109.722 108.800 0.026 0.000 3.135 48 G HA2 0.085 4.045 3.960 -0.000 0.000 0.208 48 G HA3 0.085 4.045 3.960 -0.000 0.000 0.208 48 G C 0.168 175.069 174.900 0.001 0.000 1.212 48 G CA 0.217 45.323 45.100 0.010 0.000 0.928 48 G HN 0.465 nan 8.290 nan 0.000 0.500 49 K N 0.585 120.994 120.400 0.014 0.000 2.297 49 K HA 0.286 4.606 4.320 -0.000 0.000 0.286 49 K C 0.067 176.679 176.600 0.020 0.000 1.053 49 K CA -0.410 55.886 56.287 0.015 0.000 0.940 49 K CB 1.735 34.247 32.500 0.020 0.000 1.019 49 K HN 0.091 nan 8.250 nan 0.000 0.475 50 I N 4.845 125.425 120.570 0.016 0.000 2.587 50 I HA -0.056 4.114 4.170 -0.000 0.000 0.284 50 I C 0.480 176.614 176.117 0.030 0.000 1.134 50 I CA -0.187 61.132 61.300 0.032 0.000 1.410 50 I CB 0.083 38.093 38.000 0.016 0.000 1.392 50 I HN 0.359 nan 8.210 nan 0.000 0.545 51 L N 8.891 130.144 121.223 0.050 0.000 2.506 51 L HA 0.088 4.428 4.340 -0.000 0.000 0.281 51 L C -1.999 174.871 176.870 -0.000 0.000 1.228 51 L CA -1.126 53.734 54.840 0.034 0.000 0.850 51 L CB -0.248 41.849 42.059 0.064 0.000 1.110 51 L HN 0.379 nan 8.230 nan 0.000 0.496 52 P HA 0.140 nan 4.420 nan 0.000 0.274 52 P C 0.157 177.440 177.300 -0.028 0.000 1.231 52 P CA -0.563 62.529 63.100 -0.014 0.000 0.790 52 P CB 0.597 32.294 31.700 -0.005 0.000 0.951 53 R N 1.990 122.468 120.500 -0.037 0.000 2.113 53 R HA -0.205 4.135 4.340 -0.000 0.000 0.244 53 R C 1.452 177.732 176.300 -0.033 0.000 1.142 53 R CA 1.801 57.872 56.100 -0.048 0.000 0.953 53 R CB -0.771 29.505 30.300 -0.039 0.000 0.860 53 R HN 0.545 nan 8.270 nan 0.000 0.438 54 R N 0.706 121.195 120.500 -0.018 0.000 2.389 54 R HA 0.041 4.381 4.340 -0.000 0.000 0.210 54 R C 1.198 177.497 176.300 -0.001 0.000 1.157 54 R CA 0.649 56.743 56.100 -0.009 0.000 1.169 54 R CB -0.107 30.190 30.300 -0.005 0.000 1.004 54 R HN 0.089 nan 8.270 nan 0.000 0.482 55 R N -1.565 118.933 120.500 -0.003 0.000 3.001 55 R HA 0.040 4.380 4.340 -0.000 0.000 0.160 55 R C 1.455 177.767 176.300 0.018 0.000 0.830 55 R CA 1.252 57.360 56.100 0.014 0.000 1.363 55 R CB -0.414 29.898 30.300 0.020 0.000 1.669 55 R HN 0.421 nan 8.270 nan 0.000 0.553 56 T N -1.303 113.238 114.554 -0.022 0.000 3.007 56 T HA 0.019 4.369 4.350 -0.000 0.000 0.270 56 T C 1.546 176.189 174.700 -0.096 0.000 1.107 56 T CA 1.453 63.495 62.100 -0.096 0.000 1.118 56 T CB -0.069 68.648 68.868 -0.252 0.000 0.889 56 T HN 0.469 nan 8.240 nan 0.000 0.506 57 G N 1.157 109.930 108.800 -0.045 0.000 2.196 57 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.268 57 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.268 57 G C 0.214 175.088 174.900 -0.044 0.000 0.975 57 G CA 0.698 45.785 45.100 -0.022 0.000 0.648 57 G HN 0.628 nan 8.290 nan 0.000 0.538 58 L N 0.306 121.468 121.223 -0.101 0.000 2.475 58 L HA 0.546 4.886 4.340 -0.000 0.000 0.212 58 L C 1.414 178.243 176.870 -0.069 0.000 1.204 58 L CA 0.382 55.160 54.840 -0.103 0.000 0.843 58 L CB 0.466 42.419 42.059 -0.178 0.000 1.360 58 L HN 0.512 nan 8.230 nan 0.000 0.527 59 S N -1.868 113.793 115.700 -0.065 0.000 2.634 59 S HA 0.439 4.909 4.470 -0.000 0.000 0.296 59 S C 0.660 175.233 174.600 -0.045 0.000 1.104 59 S CA -0.309 57.863 58.200 -0.047 0.000 0.920 59 S CB 1.362 64.538 63.200 -0.039 0.000 1.111 59 S HN 0.769 nan 8.310 nan 0.000 0.493 60 G N 1.684 110.464 108.800 -0.034 0.000 2.681 60 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.220 60 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.220 60 G C 1.178 176.061 174.900 -0.029 0.000 1.210 60 G CA 1.592 46.675 45.100 -0.029 0.000 0.783 60 G HN 0.848 nan 8.290 nan 0.000 0.609 61 K N 0.385 120.768 120.400 -0.028 0.000 1.985 61 K HA -0.097 4.223 4.320 -0.000 0.000 0.210 61 K C 2.535 179.117 176.600 -0.030 0.000 1.047 61 K CA 1.597 57.869 56.287 -0.025 0.000 0.932 61 K CB -0.249 32.236 32.500 -0.023 0.000 0.716 61 K HN 0.531 nan 8.250 nan 0.000 0.439 62 E N 0.384 120.559 120.200 -0.040 0.000 2.019 62 E HA -0.343 4.007 4.350 -0.000 0.000 0.208 62 E C 2.105 178.675 176.600 -0.050 0.000 1.030 62 E CA 1.913 58.284 56.400 -0.048 0.000 0.856 62 E CB -0.308 29.352 29.700 -0.066 0.000 0.781 62 E HN 0.292 nan 8.360 nan 0.000 0.471 63 Q N 1.293 121.048 119.800 -0.075 0.000 2.142 63 Q HA -0.292 4.048 4.340 -0.000 0.000 0.213 63 Q C 2.030 178.000 176.000 -0.050 0.000 1.004 63 Q CA 2.378 58.128 55.803 -0.088 0.000 0.883 63 Q CB -0.301 28.388 28.738 -0.081 0.000 0.939 63 Q HN 0.190 nan 8.270 nan 0.000 0.413 64 R N -0.446 120.034 120.500 -0.033 0.000 2.120 64 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 64 R C 2.152 178.449 176.300 -0.005 0.000 1.123 64 R CA 1.649 57.739 56.100 -0.017 0.000 0.975 64 R CB -0.264 30.027 30.300 -0.014 0.000 0.866 64 R HN 0.521 nan 8.270 nan 0.000 0.446 65 I N 0.477 121.047 120.570 -0.000 0.000 2.333 65 I HA -0.210 3.960 4.170 -0.000 0.000 0.246 65 I C 2.339 178.481 176.117 0.041 0.000 1.106 65 I CA 0.284 61.596 61.300 0.020 0.000 1.411 65 I CB -0.438 37.576 38.000 0.023 0.000 1.082 65 I HN 0.164 nan 8.210 nan 0.000 0.420 66 L N 2.174 123.420 121.223 0.039 0.000 1.978 66 L HA -0.260 4.080 4.340 -0.000 0.000 0.218 66 L C 2.668 179.578 176.870 0.067 0.000 1.075 66 L CA 2.399 57.285 54.840 0.077 0.000 0.767 66 L CB -0.911 41.151 42.059 0.006 0.000 0.890 66 L HN 0.227 nan 8.230 nan 0.000 0.434 67 A N -0.997 121.838 122.820 0.025 0.000 1.958 67 A HA -0.329 3.991 4.320 -0.000 0.000 0.221 67 A C 2.490 180.082 177.584 0.014 0.000 1.178 67 A CA 2.413 54.458 52.037 0.015 0.000 0.642 67 A CB -0.723 18.276 19.000 -0.002 0.000 0.816 67 A HN 0.599 nan 8.150 nan 0.000 0.453 68 K N -1.668 118.744 120.400 0.021 0.000 2.167 68 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 68 K C 2.060 178.677 176.600 0.029 0.000 1.052 68 K CA 1.319 57.615 56.287 0.015 0.000 0.956 68 K CB -0.139 32.371 32.500 0.016 0.000 0.735 68 K HN 0.474 nan 8.250 nan 0.000 0.451 69 T N 1.492 116.088 114.554 0.070 0.000 2.746 69 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 69 T C 1.731 176.489 174.700 0.096 0.000 1.039 69 T CA 1.094 63.267 62.100 0.121 0.000 1.142 69 T CB -0.059 68.907 68.868 0.163 0.000 0.866 69 T HN 0.154 nan 8.240 nan 0.000 0.444 70 I N 0.462 121.071 120.570 0.066 0.000 2.315 70 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 70 I C 2.482 178.565 176.117 -0.057 0.000 1.117 70 I CA 1.277 62.590 61.300 0.021 0.000 1.404 70 I CB -0.239 37.776 38.000 0.025 0.000 1.071 70 I HN 0.205 nan 8.210 nan 0.000 0.419 71 K N 0.573 120.935 120.400 -0.062 0.000 2.057 71 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 71 K C 2.255 178.798 176.600 -0.095 0.000 1.050 71 K CA 1.106 57.325 56.287 -0.113 0.000 0.935 71 K CB -0.121 32.339 32.500 -0.066 0.000 0.715 71 K HN 0.210 nan 8.250 nan 0.000 0.439 72 R N 0.614 121.074 120.500 -0.067 0.000 2.094 72 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 72 R C 2.433 178.692 176.300 -0.068 0.000 1.137 72 R CA 1.561 57.594 56.100 -0.112 0.000 0.943 72 R CB -0.607 29.558 30.300 -0.224 0.000 0.850 72 R HN 0.216 nan 8.270 nan 0.000 0.433 73 A N 1.494 124.315 122.820 0.001 0.000 1.859 73 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 73 A C 2.125 179.709 177.584 -0.000 0.000 1.209 73 A CA 1.937 54.001 52.037 0.044 0.000 0.639 73 A CB -0.684 18.343 19.000 0.046 0.000 0.835 73 A HN 0.302 nan 8.150 nan 0.000 0.450 74 R N -1.013 119.423 120.500 -0.107 0.000 2.133 74 R HA -0.213 4.127 4.340 -0.000 0.000 0.245 74 R C 2.158 178.547 176.300 0.148 0.000 1.137 74 R CA 1.964 57.953 56.100 -0.184 0.000 0.947 74 R CB -0.730 29.025 30.300 -0.907 0.000 0.865 74 R HN 0.642 nan 8.270 nan 0.000 0.437 75 I N 0.945 121.595 120.570 0.133 0.000 2.194 75 I HA -0.289 3.881 4.170 -0.000 0.000 0.246 75 I C 1.913 178.101 176.117 0.120 0.000 1.093 75 I CA 1.336 62.752 61.300 0.194 0.000 1.355 75 I CB 0.026 38.086 38.000 0.099 0.000 1.046 75 I HN 0.224 nan 8.210 nan 0.000 0.413 76 L N 0.211 121.478 121.223 0.073 0.000 2.551 76 L HA -0.006 4.334 4.340 -0.000 0.000 0.228 76 L C 1.677 178.597 176.870 0.083 0.000 1.153 76 L CA 0.804 55.685 54.840 0.068 0.000 0.851 76 L CB -0.614 41.492 42.059 0.077 0.000 0.959 76 L HN 0.577 nan 8.230 nan 0.000 0.451 77 G N -0.276 108.591 108.800 0.112 0.000 2.205 77 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.261 77 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.261 77 G C 0.909 175.858 174.900 0.081 0.000 0.980 77 G CA 0.516 45.683 45.100 0.111 0.000 0.632 77 G HN 0.325 nan 8.290 nan 0.000 0.533 78 L N -0.627 120.636 121.223 0.067 0.000 2.093 78 L HA 0.264 4.604 4.340 -0.000 0.000 0.208 78 L C 1.587 178.473 176.870 0.026 0.000 1.085 78 L CA 0.976 55.844 54.840 0.046 0.000 0.755 78 L CB -0.174 41.918 42.059 0.055 0.000 0.904 78 L HN 0.270 nan 8.230 nan 0.000 0.435 79 L N -0.463 120.768 121.223 0.013 0.000 2.333 79 L HA 0.436 4.776 4.340 -0.000 0.000 0.269 79 L C -2.268 174.593 176.870 -0.015 0.000 1.010 79 L CA -2.010 52.818 54.840 -0.021 0.000 0.818 79 L CB 2.014 44.038 42.059 -0.059 0.000 1.306 79 L HN -0.223 nan 8.230 nan 0.000 0.430 80 P HA 0.141 nan 4.420 nan 0.000 0.276 80 P C -0.158 177.146 177.300 0.006 0.000 1.244 80 P CA -0.162 62.975 63.100 0.062 0.000 0.801 80 P CB 0.993 32.723 31.700 0.050 0.000 1.006 81 F N -0.433 119.523 119.950 0.010 0.000 2.505 81 F HA 0.188 4.715 4.527 -0.000 0.000 0.289 81 F C 1.465 177.271 175.800 0.010 0.000 1.101 81 F CA 0.965 58.972 58.000 0.011 0.000 1.446 81 F CB 0.373 39.378 39.000 0.008 0.000 1.123 81 F HN 0.283 nan 8.300 nan 0.000 0.564 82 T N -0.150 114.517 114.554 0.189 0.000 3.087 82 T HA 0.275 4.625 4.350 -0.000 0.000 0.351 82 T C -1.504 173.240 174.700 0.073 0.000 1.520 82 T CA -0.784 61.380 62.100 0.106 0.000 1.111 82 T CB 1.055 69.985 68.868 0.103 0.000 1.353 82 T HN -0.176 nan 8.240 nan 0.000 0.481 83 E N 2.384 122.613 120.200 0.048 0.000 2.249 83 E HA 0.515 4.865 4.350 -0.000 0.000 0.263 83 E C -0.468 176.148 176.600 0.027 0.000 0.950 83 E CA -0.925 55.495 56.400 0.035 0.000 0.827 83 E CB 1.622 31.337 29.700 0.025 0.000 1.220 83 E HN 0.541 nan 8.360 nan 0.000 0.411 84 K N 0.613 121.025 120.400 0.021 0.000 2.154 84 K HA 0.324 4.644 4.320 -0.000 0.000 0.264 84 K C -0.284 176.324 176.600 0.013 0.000 1.008 84 K CA -0.821 55.476 56.287 0.016 0.000 0.937 84 K CB 0.716 33.224 32.500 0.013 0.000 1.002 84 K HN 0.113 nan 8.250 nan 0.000 0.469 85 L N 3.034 124.264 121.223 0.012 0.000 2.257 85 L HA 0.202 4.542 4.340 -0.000 0.000 0.290 85 L C -0.926 175.949 176.870 0.008 0.000 1.044 85 L CA -0.434 54.412 54.840 0.010 0.000 0.810 85 L CB 1.353 43.418 42.059 0.010 0.000 1.193 85 L HN 0.283 nan 8.230 nan 0.000 0.425 86 V N 7.157 127.075 119.914 0.006 0.000 2.583 86 V HA 0.649 4.769 4.120 -0.000 0.000 0.287 86 V C 0.523 176.619 176.094 0.004 0.000 1.051 86 V CA -0.332 61.971 62.300 0.005 0.000 1.010 86 V CB 0.861 32.686 31.823 0.004 0.000 0.988 86 V HN 0.939 nan 8.190 nan 0.000 0.478 87 R N 2.201 122.703 120.500 0.004 0.000 4.187 87 R HA -0.079 4.261 4.340 -0.000 0.000 0.142 87 R C 0.045 176.347 176.300 0.004 0.000 0.241 87 R CA 0.199 56.301 56.100 0.003 0.000 0.642 87 R CB -1.021 29.282 30.300 0.004 0.000 1.080 87 R HN 0.857 nan 8.270 nan 0.000 0.519 88 K N 0.000 120.402 120.400 0.004 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.289 56.287 0.004 0.000 0.838 88 K CB 0.000 32.503 32.500 0.005 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543