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 3huy_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.589 176.600 -0.019 0.000 0.000 19 K CA 0.000 56.279 56.287 -0.014 0.000 0.000 19 K CB 0.000 32.492 32.500 -0.013 0.000 0.000 20 A N 0.767 123.576 122.820 -0.018 0.000 2.467 20 A HA 0.107 4.427 4.320 -0.000 0.000 0.685 20 A C -1.348 176.218 177.584 -0.029 0.000 0.168 20 A CA 0.168 52.191 52.037 -0.022 0.000 0.046 20 A CB -0.432 18.553 19.000 -0.026 0.000 3.967 20 A HN -0.100 nan 8.150 nan 0.000 0.547 21 K N 0.623 121.004 120.400 -0.031 0.000 2.345 21 K HA 0.533 4.853 4.320 -0.000 0.000 0.255 21 K C 1.217 177.779 176.600 -0.063 0.000 0.934 21 K CA -0.177 56.087 56.287 -0.038 0.000 0.801 21 K CB 1.607 34.097 32.500 -0.017 0.000 1.137 21 K HN 0.720 nan 8.250 nan 0.000 0.424 22 V N 2.750 122.591 119.914 -0.122 0.000 2.231 22 V HA -0.367 3.753 4.120 -0.000 0.000 0.248 22 V C 2.427 178.445 176.094 -0.126 0.000 1.054 22 V CA 2.542 64.703 62.300 -0.233 0.000 1.015 22 V CB -0.415 31.082 31.823 -0.544 0.000 0.638 22 V HN 0.868 nan 8.190 nan 0.000 0.444 23 K N 1.473 121.860 120.400 -0.023 0.000 2.090 23 K HA -0.235 4.085 4.320 -0.000 0.000 0.218 23 K C 1.188 177.825 176.600 0.062 0.000 1.055 23 K CA 2.266 58.620 56.287 0.112 0.000 0.941 23 K CB -0.678 31.872 32.500 0.083 0.000 0.722 23 K HN 0.497 nan 8.250 nan 0.000 0.458 24 A N 0.064 122.893 122.820 0.015 0.000 3.168 24 A HA 0.240 4.560 4.320 -0.000 0.000 0.260 24 A C -0.077 177.511 177.584 0.006 0.000 1.598 24 A CA 0.128 52.169 52.037 0.006 0.000 1.285 24 A CB -0.200 18.797 19.000 -0.005 0.000 1.149 24 A HN 0.387 nan 8.150 nan 0.000 0.630 25 T N -0.225 114.345 114.554 0.027 0.000 3.253 25 T HA 0.402 4.752 4.350 -0.000 0.000 0.299 25 T C -0.056 174.677 174.700 0.054 0.000 0.927 25 T CA 0.138 62.247 62.100 0.015 0.000 0.926 25 T CB -0.182 68.670 68.868 -0.027 0.000 1.183 25 T HN 0.381 nan 8.240 nan 0.000 0.557 26 L N -0.525 120.758 121.223 0.099 0.000 2.999 26 L HA 0.645 4.985 4.340 -0.000 0.000 0.274 26 L C -0.213 176.731 176.870 0.124 0.000 1.044 26 L CA -1.274 53.651 54.840 0.141 0.000 0.943 26 L CB 1.482 43.681 42.059 0.234 0.000 1.522 26 L HN 0.241 nan 8.230 nan 0.000 0.400 27 G N -0.675 108.199 108.800 0.123 0.000 2.532 27 G HA2 0.309 4.269 3.960 -0.000 0.000 0.291 27 G HA3 0.309 4.269 3.960 -0.000 0.000 0.291 27 G C -0.542 174.360 174.900 0.003 0.000 1.349 27 G CA -0.363 44.766 45.100 0.048 0.000 1.038 27 G HN 0.675 nan 8.290 nan 0.000 0.518 28 E N -0.354 119.810 120.200 -0.060 0.000 2.905 28 E HA 0.073 4.423 4.350 -0.000 0.000 0.240 28 E C -0.914 175.685 176.600 -0.001 0.000 0.990 28 E CA 0.136 56.466 56.400 -0.117 0.000 0.954 28 E CB -0.300 29.364 29.700 -0.060 0.000 0.908 28 E HN 0.292 nan 8.360 nan 0.000 0.532 29 F N 2.119 122.081 119.950 0.020 0.000 2.588 29 F HA 0.368 4.895 4.527 -0.000 0.000 0.310 29 F C -0.861 174.936 175.800 -0.004 0.000 1.082 29 F CA -2.191 55.816 58.000 0.012 0.000 0.929 29 F CB 0.954 39.972 39.000 0.031 0.000 1.254 29 F HN 0.143 nan 8.300 nan 0.000 0.455 30 D N 3.815 124.400 120.400 0.308 0.000 2.359 30 D HA 0.180 4.820 4.640 -0.000 0.000 0.250 30 D C 0.877 177.295 176.300 0.198 0.000 1.264 30 D CA -0.216 53.891 54.000 0.178 0.000 0.911 30 D CB 0.494 41.332 40.800 0.064 0.000 1.056 30 D HN 0.725 nan 8.370 nan 0.000 0.499 31 L N 1.537 122.907 121.223 0.244 0.000 2.747 31 L HA 0.376 4.716 4.340 -0.000 0.000 0.248 31 L C 1.368 178.255 176.870 0.029 0.000 1.191 31 L CA -0.127 54.791 54.840 0.130 0.000 1.003 31 L CB -0.087 42.077 42.059 0.175 0.000 1.235 31 L HN 0.152 nan 8.230 nan 0.000 0.426 32 R N -0.082 120.435 120.500 0.029 0.000 2.310 32 R HA 0.099 4.439 4.340 -0.000 0.000 0.199 32 R C 0.501 176.807 176.300 0.011 0.000 0.891 32 R CA -0.024 56.095 56.100 0.032 0.000 1.060 32 R CB 0.328 30.646 30.300 0.030 0.000 1.188 32 R HN 0.292 nan 8.270 nan 0.000 0.607 33 D N 1.003 121.358 120.400 -0.075 0.000 2.398 33 D HA -0.081 4.559 4.640 -0.000 0.000 0.250 33 D C 0.529 176.693 176.300 -0.225 0.000 1.287 33 D CA -0.119 53.737 54.000 -0.239 0.000 0.992 33 D CB 0.105 40.794 40.800 -0.185 0.000 1.071 33 D HN 0.341 nan 8.370 nan 0.000 0.514 34 Y N 1.885 122.152 120.300 -0.056 0.000 2.556 34 Y HA -0.046 4.504 4.550 -0.000 0.000 0.290 34 Y C 1.725 177.583 175.900 -0.070 0.000 1.149 34 Y CA 0.514 58.571 58.100 -0.072 0.000 1.329 34 Y CB -0.373 38.051 38.460 -0.060 0.000 0.975 34 Y HN 0.186 nan 8.280 nan 0.000 0.561 35 R N 0.881 121.252 120.500 -0.214 0.000 2.223 35 R HA 0.002 4.342 4.340 -0.000 0.000 0.198 35 R C 0.822 177.068 176.300 -0.090 0.000 0.984 35 R CA 0.601 56.637 56.100 -0.106 0.000 1.018 35 R CB -0.264 29.934 30.300 -0.171 0.000 0.945 35 R HN 0.451 nan 8.270 nan 0.000 0.479 36 N N 1.917 120.546 118.700 -0.118 0.000 2.581 36 N HA -0.074 4.666 4.740 -0.000 0.000 0.230 36 N C 1.407 176.862 175.510 -0.092 0.000 1.310 36 N CA 0.416 53.408 53.050 -0.098 0.000 0.886 36 N CB -0.389 38.034 38.487 -0.106 0.000 1.205 36 N HN 0.069 nan 8.380 nan 0.000 0.488 37 V N -1.978 117.895 119.914 -0.069 0.000 2.319 37 V HA -0.418 3.702 4.120 -0.000 0.000 0.264 37 V C 2.034 178.095 176.094 -0.056 0.000 1.107 37 V CA 2.210 64.476 62.300 -0.057 0.000 1.101 37 V CB -0.636 31.165 31.823 -0.037 0.000 0.704 37 V HN 0.264 nan 8.190 nan 0.000 0.454 38 E N 0.448 120.618 120.200 -0.051 0.000 2.200 38 E HA -0.246 4.104 4.350 -0.000 0.000 0.211 38 E C 2.123 178.693 176.600 -0.050 0.000 1.048 38 E CA 2.485 58.860 56.400 -0.042 0.000 0.851 38 E CB -0.600 29.078 29.700 -0.037 0.000 0.747 38 E HN 0.785 nan 8.360 nan 0.000 0.462 39 V N 1.056 120.913 119.914 -0.095 0.000 2.278 39 V HA -0.190 3.930 4.120 -0.000 0.000 0.238 39 V C 2.655 178.731 176.094 -0.029 0.000 1.039 39 V CA 1.290 63.508 62.300 -0.135 0.000 1.017 39 V CB -1.022 30.563 31.823 -0.397 0.000 0.657 39 V HN 0.151 nan 8.190 nan 0.000 0.462 40 L N 0.300 121.469 121.223 -0.091 0.000 2.082 40 L HA -0.346 3.994 4.340 -0.000 0.000 0.223 40 L C 2.599 179.536 176.870 0.112 0.000 1.086 40 L CA 2.457 57.288 54.840 -0.015 0.000 0.793 40 L CB -1.116 40.880 42.059 -0.105 0.000 0.896 40 L HN 0.369 nan 8.230 nan 0.000 0.441 41 K N 0.747 121.166 120.400 0.033 0.000 2.189 41 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 41 K C 2.124 178.749 176.600 0.041 0.000 1.046 41 K CA 1.575 57.876 56.287 0.024 0.000 0.928 41 K CB -0.223 32.275 32.500 -0.004 0.000 0.720 41 K HN 0.134 nan 8.250 nan 0.000 0.458 42 R N -1.434 119.096 120.500 0.051 0.000 2.235 42 R HA 0.013 4.353 4.340 -0.000 0.000 0.213 42 R C 0.836 177.063 176.300 -0.121 0.000 1.059 42 R CA 0.907 56.979 56.100 -0.047 0.000 0.997 42 R CB -0.024 30.210 30.300 -0.111 0.000 0.884 42 R HN 0.166 nan 8.270 nan 0.000 0.462 43 F N -0.056 119.867 119.950 -0.045 0.000 2.732 43 F HA 0.208 4.735 4.527 -0.000 0.000 0.303 43 F C 0.121 175.909 175.800 -0.020 0.000 1.110 43 F CA 0.063 58.049 58.000 -0.023 0.000 1.355 43 F CB 0.305 39.290 39.000 -0.026 0.000 1.081 43 F HN -0.162 nan 8.300 nan 0.000 0.565 44 L N -0.308 120.979 121.223 0.107 0.000 2.325 44 L HA 0.404 4.744 4.340 -0.000 0.000 0.278 44 L C 0.855 177.741 176.870 0.028 0.000 1.023 44 L CA -0.927 53.949 54.840 0.060 0.000 0.811 44 L CB 1.561 43.642 42.059 0.037 0.000 1.249 44 L HN 0.031 nan 8.230 nan 0.000 0.431 45 S N 1.067 116.783 115.700 0.027 0.000 2.632 45 S HA 0.088 4.558 4.470 -0.000 0.000 0.254 45 S C 0.960 175.567 174.600 0.012 0.000 1.291 45 S CA -0.422 57.788 58.200 0.016 0.000 0.974 45 S CB 0.681 63.894 63.200 0.021 0.000 1.016 45 S HN 0.629 nan 8.310 nan 0.000 0.579 46 E N 0.870 121.076 120.200 0.009 0.000 2.031 46 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 46 E C 2.344 178.953 176.600 0.015 0.000 0.994 46 E CA 1.907 58.312 56.400 0.009 0.000 0.800 46 E CB -1.312 28.393 29.700 0.007 0.000 0.752 46 E HN 0.816 nan 8.360 nan 0.000 0.447 47 T N -0.890 113.676 114.554 0.019 0.000 2.652 47 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 47 T C 1.518 176.237 174.700 0.032 0.000 1.039 47 T CA 1.938 64.054 62.100 0.026 0.000 1.153 47 T CB -0.217 68.669 68.868 0.029 0.000 0.863 47 T HN 0.462 nan 8.240 nan 0.000 0.428 48 G N 0.239 109.057 108.800 0.031 0.000 2.559 48 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.202 48 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.202 48 G C -0.092 174.829 174.900 0.036 0.000 0.992 48 G CA -0.678 44.440 45.100 0.030 0.000 0.764 48 G HN 0.263 nan 8.290 nan 0.000 0.525 49 K N 1.130 121.553 120.400 0.039 0.000 2.485 49 K HA 0.160 4.480 4.320 -0.000 0.000 0.277 49 K C 1.151 177.778 176.600 0.045 0.000 0.990 49 K CA -0.280 56.032 56.287 0.043 0.000 0.994 49 K CB 0.747 33.270 32.500 0.037 0.000 0.906 49 K HN 0.130 nan 8.250 nan 0.000 0.488 50 I N 3.783 124.382 120.570 0.048 0.000 3.539 50 I HA -0.027 4.143 4.170 -0.000 0.000 0.297 50 I C 0.546 176.713 176.117 0.082 0.000 1.284 50 I CA -0.099 61.238 61.300 0.061 0.000 1.355 50 I CB -1.882 36.145 38.000 0.045 0.000 1.144 50 I HN 0.540 nan 8.210 nan 0.000 0.495 51 L N 2.812 124.077 121.223 0.070 0.000 4.461 51 L HA -0.212 4.128 4.340 -0.000 0.000 0.568 51 L C -1.464 175.446 176.870 0.067 0.000 1.003 51 L CA -0.314 54.564 54.840 0.064 0.000 0.640 51 L CB -0.591 41.508 42.059 0.068 0.000 0.405 51 L HN 0.286 nan 8.230 nan 0.000 1.096 52 P HA -0.108 nan 4.420 nan 0.000 0.272 52 P C 0.292 177.625 177.300 0.055 0.000 1.239 52 P CA -0.155 62.971 63.100 0.044 0.000 0.807 52 P CB 0.395 32.113 31.700 0.030 0.000 0.951 53 R N 0.629 121.159 120.500 0.050 0.000 2.189 53 R HA -0.089 4.251 4.340 -0.000 0.000 0.223 53 R C 2.370 178.699 176.300 0.047 0.000 1.092 53 R CA 1.332 57.466 56.100 0.058 0.000 0.989 53 R CB -0.405 29.923 30.300 0.047 0.000 0.876 53 R HN 0.388 nan 8.270 nan 0.000 0.457 54 R N 0.091 120.610 120.500 0.032 0.000 2.126 54 R HA -0.077 4.263 4.340 -0.000 0.000 0.224 54 R C 1.984 178.292 176.300 0.013 0.000 1.128 54 R CA 1.765 57.877 56.100 0.020 0.000 0.895 54 R CB -0.521 29.787 30.300 0.013 0.000 0.817 54 R HN 0.140 nan 8.270 nan 0.000 0.435 55 R N 0.461 120.963 120.500 0.004 0.000 2.355 55 R HA -0.099 4.241 4.340 -0.000 0.000 0.219 55 R C 2.049 178.322 176.300 -0.045 0.000 1.107 55 R CA 1.524 57.611 56.100 -0.021 0.000 1.021 55 R CB -0.432 29.852 30.300 -0.027 0.000 0.852 55 R HN 0.458 nan 8.270 nan 0.000 0.475 56 T N -1.465 113.090 114.554 0.002 0.000 3.042 56 T HA 0.102 4.452 4.350 -0.000 0.000 0.245 56 T C 1.070 175.810 174.700 0.067 0.000 1.029 56 T CA 0.876 62.988 62.100 0.019 0.000 1.120 56 T CB 0.127 69.123 68.868 0.213 0.000 0.917 56 T HN 0.399 nan 8.240 nan 0.000 0.467 57 G N 2.073 110.912 108.800 0.065 0.000 2.370 57 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.295 57 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.295 57 G C -0.548 174.402 174.900 0.083 0.000 1.045 57 G CA 0.374 45.508 45.100 0.057 0.000 1.199 57 G HN 0.591 nan 8.290 nan 0.000 0.513 58 L N 0.007 121.288 121.223 0.098 0.000 2.257 58 L HA 0.882 5.222 4.340 -0.000 0.000 0.257 58 L C 1.015 177.921 176.870 0.059 0.000 1.033 58 L CA -0.198 54.699 54.840 0.095 0.000 0.835 58 L CB 1.579 43.723 42.059 0.141 0.000 1.398 58 L HN 0.628 nan 8.230 nan 0.000 0.429 59 S N -0.444 115.283 115.700 0.045 0.000 2.671 59 S HA 0.598 5.068 4.470 -0.000 0.000 0.272 59 S C 1.050 175.668 174.600 0.030 0.000 1.174 59 S CA 0.094 58.312 58.200 0.030 0.000 1.004 59 S CB 0.859 64.071 63.200 0.020 0.000 1.077 59 S HN 0.712 nan 8.310 nan 0.000 0.553 60 A N 0.472 123.305 122.820 0.022 0.000 1.930 60 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 60 A C 2.152 179.746 177.584 0.017 0.000 1.175 60 A CA 1.637 53.686 52.037 0.020 0.000 0.627 60 A CB -0.836 18.173 19.000 0.015 0.000 0.815 60 A HN 0.890 nan 8.150 nan 0.000 0.443 61 K N -0.309 120.100 120.400 0.015 0.000 2.243 61 K HA -0.053 4.267 4.320 -0.000 0.000 0.201 61 K C 1.687 178.294 176.600 0.013 0.000 1.051 61 K CA 0.978 57.271 56.287 0.012 0.000 0.970 61 K CB -0.035 32.470 32.500 0.008 0.000 0.755 61 K HN 0.637 nan 8.250 nan 0.000 0.465 62 E N 0.478 120.689 120.200 0.019 0.000 2.004 62 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 62 E C 1.999 178.612 176.600 0.022 0.000 0.987 62 E CA 1.043 57.458 56.400 0.024 0.000 0.822 62 E CB -0.174 29.551 29.700 0.041 0.000 0.779 62 E HN 0.155 nan 8.360 nan 0.000 0.458 63 Q N 1.525 121.348 119.800 0.038 0.000 2.065 63 Q HA -0.276 4.064 4.340 -0.000 0.000 0.213 63 Q C 2.055 178.061 176.000 0.010 0.000 1.012 63 Q CA 2.088 57.913 55.803 0.037 0.000 0.876 63 Q CB -0.194 28.573 28.738 0.050 0.000 0.954 63 Q HN 0.126 nan 8.270 nan 0.000 0.413 64 R N -0.386 120.121 120.500 0.012 0.000 2.136 64 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 64 R C 2.405 178.702 176.300 -0.006 0.000 1.131 64 R CA 2.119 58.221 56.100 0.005 0.000 0.937 64 R CB -1.015 29.290 30.300 0.008 0.000 0.863 64 R HN 0.441 nan 8.270 nan 0.000 0.435 65 I N 0.723 121.289 120.570 -0.007 0.000 2.052 65 I HA -0.353 3.817 4.170 -0.000 0.000 0.235 65 I C 2.536 178.632 176.117 -0.035 0.000 1.046 65 I CA 1.213 62.506 61.300 -0.012 0.000 1.308 65 I CB -0.738 37.259 38.000 -0.005 0.000 1.031 65 I HN 0.146 nan 8.210 nan 0.000 0.395 66 L N 1.465 122.647 121.223 -0.067 0.000 2.064 66 L HA -0.370 3.970 4.340 -0.000 0.000 0.234 66 L C 2.552 179.358 176.870 -0.107 0.000 1.103 66 L CA 2.595 57.347 54.840 -0.146 0.000 0.824 66 L CB -1.153 40.769 42.059 -0.228 0.000 0.919 66 L HN 0.331 nan 8.230 nan 0.000 0.447 67 A N -0.718 122.064 122.820 -0.062 0.000 1.863 67 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 67 A C 1.758 179.320 177.584 -0.037 0.000 1.233 67 A CA 2.453 54.468 52.037 -0.036 0.000 0.655 67 A CB -0.919 18.075 19.000 -0.010 0.000 0.839 67 A HN 0.517 nan 8.150 nan 0.000 0.454 68 K N 0.489 120.873 120.400 -0.026 0.000 3.358 68 K HA 0.241 4.561 4.320 -0.000 0.000 0.297 68 K C 0.350 176.933 176.600 -0.028 0.000 1.064 68 K CA 0.962 57.234 56.287 -0.024 0.000 1.144 68 K CB -0.362 32.130 32.500 -0.014 0.000 1.289 68 K HN 0.597 nan 8.250 nan 0.000 0.372 69 T N -1.973 112.558 114.554 -0.039 0.000 3.525 69 T HA 0.123 4.473 4.350 -0.000 0.000 0.286 69 T C 1.428 176.102 174.700 -0.043 0.000 0.944 69 T CA -0.433 61.657 62.100 -0.016 0.000 1.063 69 T CB -0.049 68.807 68.868 -0.020 0.000 1.179 69 T HN 0.018 nan 8.240 nan 0.000 0.493 70 I N 2.514 123.035 120.570 -0.082 0.000 2.091 70 I HA -0.187 3.983 4.170 -0.000 0.000 0.239 70 I C 2.313 178.356 176.117 -0.123 0.000 1.061 70 I CA 1.900 63.139 61.300 -0.102 0.000 1.317 70 I CB -0.810 37.135 38.000 -0.093 0.000 1.031 70 I HN 0.311 nan 8.210 nan 0.000 0.401 71 K N 0.305 120.642 120.400 -0.105 0.000 2.015 71 K HA -0.260 4.060 4.320 -0.000 0.000 0.220 71 K C 2.104 178.623 176.600 -0.136 0.000 1.055 71 K CA 2.048 58.267 56.287 -0.114 0.000 0.951 71 K CB -0.349 32.131 32.500 -0.033 0.000 0.725 71 K HN 0.309 nan 8.250 nan 0.000 0.449 72 R N 0.304 120.738 120.500 -0.110 0.000 2.136 72 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 72 R C 2.461 178.676 176.300 -0.143 0.000 1.131 72 R CA 1.771 57.779 56.100 -0.152 0.000 0.937 72 R CB -0.744 29.409 30.300 -0.245 0.000 0.863 72 R HN 0.309 nan 8.270 nan 0.000 0.435 73 A N 1.323 124.085 122.820 -0.096 0.000 1.978 73 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 73 A C 2.080 179.577 177.584 -0.145 0.000 1.170 73 A CA 1.487 53.489 52.037 -0.057 0.000 0.636 73 A CB -0.440 18.547 19.000 -0.021 0.000 0.810 73 A HN 0.297 nan 8.150 nan 0.000 0.448 74 R N -0.747 119.583 120.500 -0.285 0.000 2.115 74 R HA 0.072 4.412 4.340 -0.000 0.000 0.230 74 R C 1.806 177.872 176.300 -0.390 0.000 1.111 74 R CA 1.311 57.053 56.100 -0.597 0.000 0.976 74 R CB -0.347 29.269 30.300 -1.141 0.000 0.870 74 R HN 0.530 nan 8.270 nan 0.000 0.445 75 I N 0.541 121.038 120.570 -0.121 0.000 2.500 75 I HA -0.147 4.023 4.170 -0.000 0.000 0.252 75 I C 1.386 177.531 176.117 0.046 0.000 1.142 75 I CA 0.654 62.014 61.300 0.100 0.000 1.451 75 I CB 0.140 38.185 38.000 0.076 0.000 1.093 75 I HN 0.156 nan 8.210 nan 0.000 0.430 76 L N 0.818 122.031 121.223 -0.016 0.000 2.645 76 L HA 0.096 4.436 4.340 -0.000 0.000 0.235 76 L C 1.679 178.555 176.870 0.011 0.000 1.150 76 L CA 0.940 55.782 54.840 0.003 0.000 0.911 76 L CB -1.379 40.685 42.059 0.010 0.000 1.077 76 L HN 0.460 nan 8.230 nan 0.000 0.438 77 G N 0.209 109.013 108.800 0.007 0.000 2.205 77 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.269 77 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.269 77 G C 1.158 176.053 174.900 -0.008 0.000 0.977 77 G CA 0.738 45.846 45.100 0.014 0.000 0.652 77 G HN 0.449 nan 8.290 nan 0.000 0.539 78 L N -0.822 120.389 121.223 -0.019 0.000 2.552 78 L HA 0.385 4.725 4.340 -0.000 0.000 0.227 78 L C 1.108 177.953 176.870 -0.041 0.000 1.146 78 L CA 0.411 55.240 54.840 -0.017 0.000 0.858 78 L CB 0.010 42.070 42.059 0.001 0.000 0.969 78 L HN 0.237 nan 8.230 nan 0.000 0.451 79 L N 0.204 121.378 121.223 -0.081 0.000 2.401 79 L HA 0.461 4.801 4.340 -0.000 0.000 0.266 79 L C -2.307 174.482 176.870 -0.134 0.000 0.991 79 L CA -1.810 52.962 54.840 -0.113 0.000 0.818 79 L CB 2.771 44.732 42.059 -0.163 0.000 1.321 79 L HN -0.229 nan 8.230 nan 0.000 0.413 80 P HA 0.070 nan 4.420 nan 0.000 0.275 80 P C 0.005 177.262 177.300 -0.073 0.000 1.228 80 P CA -0.106 62.975 63.100 -0.031 0.000 0.786 80 P CB 0.962 32.662 31.700 0.000 0.000 0.927 81 F N 0.924 120.877 119.950 0.005 0.000 2.569 81 F HA 0.103 4.630 4.527 -0.000 0.000 0.295 81 F C 0.869 176.672 175.800 0.006 0.000 1.115 81 F CA 1.158 59.160 58.000 0.004 0.000 1.450 81 F CB 0.432 39.432 39.000 0.001 0.000 1.107 81 F HN 0.305 nan 8.300 nan 0.000 0.563 82 T N -1.279 113.383 114.554 0.180 0.000 2.676 82 T HA 0.418 4.768 4.350 -0.000 0.000 0.308 82 T C -1.578 173.166 174.700 0.072 0.000 1.740 82 T CA -1.150 61.016 62.100 0.110 0.000 0.982 82 T CB 2.596 71.527 68.868 0.104 0.000 1.724 82 T HN 0.124 nan 8.240 nan 0.000 0.497 83 E N -0.324 119.907 120.200 0.051 0.000 2.401 83 E HA 0.533 4.883 4.350 -0.000 0.000 0.283 83 E C -1.632 174.985 176.600 0.028 0.000 1.053 83 E CA -1.296 55.125 56.400 0.036 0.000 0.842 83 E CB 1.052 30.769 29.700 0.029 0.000 1.222 83 E HN 0.190 nan 8.360 nan 0.000 0.429 84 K N 1.044 121.457 120.400 0.022 0.000 2.138 84 K HA 0.308 4.628 4.320 -0.000 0.000 0.251 84 K C -0.187 176.422 176.600 0.014 0.000 1.015 84 K CA -0.840 55.457 56.287 0.017 0.000 0.917 84 K CB 0.502 33.011 32.500 0.014 0.000 1.021 84 K HN 0.573 nan 8.250 nan 0.000 0.485 85 L N 1.883 123.114 121.223 0.012 0.000 2.313 85 L HA 0.123 4.463 4.340 -0.000 0.000 0.282 85 L C -0.776 176.099 176.870 0.008 0.000 1.092 85 L CA -0.191 54.655 54.840 0.010 0.000 0.831 85 L CB 0.731 42.796 42.059 0.009 0.000 1.159 85 L HN 0.224 nan 8.230 nan 0.000 0.442 86 V N 7.093 127.011 119.914 0.007 0.000 2.488 86 V HA 0.399 4.519 4.120 -0.000 0.000 0.277 86 V C 0.169 176.266 176.094 0.004 0.000 1.046 86 V CA -0.786 61.517 62.300 0.005 0.000 0.986 86 V CB 0.635 32.461 31.823 0.004 0.000 0.989 86 V HN 1.032 nan 8.190 nan 0.000 0.475 87 R N 3.821 124.324 120.500 0.004 0.000 3.023 87 R HA -0.220 4.120 4.340 -0.000 0.000 0.236 87 R C -0.762 175.540 176.300 0.003 0.000 0.915 87 R CA 0.991 57.093 56.100 0.003 0.000 0.843 87 R CB -0.546 29.756 30.300 0.002 0.000 1.003 87 R HN 0.932 nan 8.270 nan 0.000 0.320 88 K N 0.000 120.402 120.400 0.003 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 0.003 0.000 0.838 88 K CB 0.000 32.502 32.500 0.004 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543