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 3i9b_1_U DATA FIRST_RESID 18 DATA SEQUENCE RKAKVKATLG EFDLRDYRNV EVLKRFLSET GKILPRRRTG LSAKEQRILA DATA SEQUENCE KTIKRARILG LLPFTEKLVR K 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 18 R HA 0.000 nan 4.340 nan 0.000 0.000 18 R C 0.000 176.298 176.300 -0.004 0.000 0.000 18 R CA 0.000 56.098 56.100 -0.003 0.000 0.000 18 R CB 0.000 30.299 30.300 -0.002 0.000 0.000 19 K N 2.306 122.703 120.400 -0.006 0.000 2.732 19 K HA -0.014 4.306 4.320 -0.000 0.000 0.206 19 K C 0.174 176.767 176.600 -0.012 0.000 0.992 19 K CA 1.009 57.291 56.287 -0.009 0.000 1.035 19 K CB -0.066 32.427 32.500 -0.011 0.000 0.843 19 K HN 0.448 nan 8.250 nan 0.000 0.488 20 A N 1.641 124.455 122.820 -0.009 0.000 2.958 20 A HA 0.080 4.400 4.320 -0.000 0.000 0.247 20 A C 0.269 177.848 177.584 -0.009 0.000 1.679 20 A CA -0.359 51.671 52.037 -0.012 0.000 1.345 20 A CB -0.364 18.631 19.000 -0.007 0.000 1.013 20 A HN 0.402 nan 8.150 nan 0.000 0.641 21 K N -0.846 119.547 120.400 -0.012 0.000 2.772 21 K HA 0.744 5.064 4.320 -0.000 0.000 0.312 21 K C -0.044 176.545 176.600 -0.019 0.000 0.981 21 K CA -0.307 55.978 56.287 -0.003 0.000 1.289 21 K CB 0.375 32.876 32.500 0.001 0.000 1.516 21 K HN 0.366 nan 8.250 nan 0.000 0.674 22 V N -0.477 119.428 119.914 -0.015 0.000 3.211 22 V HA -0.024 4.096 4.120 -0.000 0.000 0.274 22 V C -1.202 174.896 176.094 0.007 0.000 1.934 22 V CA 0.119 62.386 62.300 -0.056 0.000 0.958 22 V CB 1.174 32.953 31.823 -0.073 0.000 1.255 22 V HN 0.894 nan 8.190 nan 0.000 0.465 23 K N -0.063 120.341 120.400 0.007 0.000 3.548 23 K HA -0.280 4.040 4.320 -0.000 0.000 0.303 23 K C 0.717 177.355 176.600 0.064 0.000 1.234 23 K CA 3.213 59.589 56.287 0.148 0.000 1.024 23 K CB -2.067 30.618 32.500 0.308 0.000 1.306 23 K HN 2.199 nan 8.250 nan 0.000 0.423 24 A N -0.184 122.635 122.820 -0.002 0.000 2.192 24 A HA 0.214 4.534 4.320 -0.000 0.000 0.208 24 A C 1.709 179.258 177.584 -0.059 0.000 1.220 24 A CA 0.629 52.662 52.037 -0.006 0.000 0.900 24 A CB 0.304 19.306 19.000 0.004 0.000 0.937 24 A HN 0.377 nan 8.150 nan 0.000 0.487 25 T N 0.762 115.251 114.554 -0.109 0.000 3.160 25 T HA 0.338 4.688 4.350 -0.000 0.000 0.257 25 T C -0.095 174.487 174.700 -0.198 0.000 1.147 25 T CA 0.727 62.740 62.100 -0.144 0.000 1.064 25 T CB -0.568 68.192 68.868 -0.179 0.000 0.949 25 T HN 0.194 nan 8.240 nan 0.000 0.526 26 L N -1.059 120.027 121.223 -0.229 0.000 2.341 26 L HA 0.783 5.123 4.340 -0.000 0.000 0.254 26 L C 0.643 177.426 176.870 -0.144 0.000 1.040 26 L CA -1.013 53.644 54.840 -0.305 0.000 0.837 26 L CB 0.812 42.422 42.059 -0.748 0.000 1.425 26 L HN 0.018 nan 8.230 nan 0.000 0.414 27 G N -0.962 107.795 108.800 -0.072 0.000 2.736 27 G HA2 0.502 4.462 3.960 -0.000 0.000 0.229 27 G HA3 0.502 4.462 3.960 -0.000 0.000 0.229 27 G C -0.798 174.249 174.900 0.244 0.000 1.380 27 G CA -0.490 44.650 45.100 0.066 0.000 1.040 27 G HN 0.750 nan 8.290 nan 0.000 0.568 28 E N -0.529 119.794 120.200 0.205 0.000 2.383 28 E HA 0.324 4.674 4.350 -0.000 0.000 0.257 28 E C -0.918 175.876 176.600 0.322 0.000 1.079 28 E CA -0.251 56.292 56.400 0.238 0.000 0.934 28 E CB -0.196 29.570 29.700 0.109 0.000 0.978 28 E HN 0.407 nan 8.360 nan 0.000 0.462 29 F N 0.733 120.704 119.950 0.035 0.000 2.562 29 F HA 0.348 4.875 4.527 -0.000 0.000 0.319 29 F C -0.731 175.088 175.800 0.032 0.000 1.154 29 F CA -1.707 56.317 58.000 0.040 0.000 0.931 29 F CB 1.356 40.400 39.000 0.074 0.000 1.198 29 F HN 0.200 nan 8.300 nan 0.000 0.444 30 D N 5.555 125.906 120.400 -0.082 0.000 2.348 30 D HA 0.084 4.724 4.640 -0.000 0.000 0.259 30 D C 0.903 177.098 176.300 -0.174 0.000 1.296 30 D CA -0.346 53.554 54.000 -0.167 0.000 0.931 30 D CB 0.960 41.713 40.800 -0.079 0.000 1.067 30 D HN 0.659 nan 8.370 nan 0.000 0.503 31 L N 2.344 123.372 121.223 -0.325 0.000 2.700 31 L HA 0.203 4.543 4.340 -0.000 0.000 0.240 31 L C 1.608 178.407 176.870 -0.119 0.000 1.162 31 L CA 0.618 55.322 54.840 -0.227 0.000 0.874 31 L CB -0.753 41.093 42.059 -0.355 0.000 1.001 31 L HN 0.137 nan 8.230 nan 0.000 0.447 32 R N 0.128 120.572 120.500 -0.093 0.000 2.427 32 R HA 0.188 4.528 4.340 -0.000 0.000 0.262 32 R C -0.180 176.115 176.300 -0.008 0.000 0.943 32 R CA -0.027 56.052 56.100 -0.036 0.000 1.081 32 R CB -0.217 30.058 30.300 -0.040 0.000 1.166 32 R HN 0.428 nan 8.270 nan 0.000 0.534 33 D N 0.159 120.535 120.400 -0.040 0.000 2.303 33 D HA -0.013 4.627 4.640 -0.000 0.000 0.236 33 D C -0.454 175.803 176.300 -0.070 0.000 1.068 33 D CA -0.654 53.267 54.000 -0.132 0.000 0.830 33 D CB 0.819 41.543 40.800 -0.126 0.000 1.109 33 D HN 0.308 nan 8.370 nan 0.000 0.496 34 Y N 2.274 122.587 120.300 0.022 0.000 2.718 34 Y HA 0.446 4.996 4.550 -0.000 0.000 0.322 34 Y C 1.154 177.077 175.900 0.039 0.000 1.122 34 Y CA -0.519 57.598 58.100 0.029 0.000 1.348 34 Y CB 0.220 38.692 38.460 0.019 0.000 1.174 34 Y HN 0.225 nan 8.280 nan 0.000 0.523 35 R N 0.169 120.622 120.500 -0.078 0.000 2.562 35 R HA 0.062 4.402 4.340 -0.000 0.000 0.191 35 R C 0.127 176.435 176.300 0.013 0.000 0.835 35 R CA 0.293 56.381 56.100 -0.019 0.000 1.036 35 R CB 0.041 30.272 30.300 -0.115 0.000 1.437 35 R HN 0.292 nan 8.270 nan 0.000 0.654 36 N N 3.133 121.834 118.700 0.003 0.000 2.971 36 N HA -0.052 4.688 4.740 -0.000 0.000 0.294 36 N C 1.060 176.610 175.510 0.067 0.000 1.210 36 N CA 0.102 53.172 53.050 0.033 0.000 1.157 36 N CB 0.896 39.403 38.487 0.034 0.000 1.450 36 N HN 0.014 nan 8.380 nan 0.000 0.527 37 V N 0.584 120.538 119.914 0.066 0.000 2.380 37 V HA -0.296 3.824 4.120 -0.000 0.000 0.251 37 V C 2.023 178.157 176.094 0.066 0.000 1.063 37 V CA 1.864 64.212 62.300 0.080 0.000 1.055 37 V CB -0.335 31.530 31.823 0.070 0.000 0.657 37 V HN 0.445 nan 8.190 nan 0.000 0.455 38 E N 0.146 120.372 120.200 0.043 0.000 2.095 38 E HA -0.243 4.107 4.350 -0.000 0.000 0.212 38 E C 2.120 178.728 176.600 0.012 0.000 1.044 38 E CA 2.451 58.862 56.400 0.018 0.000 0.857 38 E CB -0.674 29.032 29.700 0.011 0.000 0.764 38 E HN 0.648 nan 8.360 nan 0.000 0.462 39 V N 1.345 121.291 119.914 0.053 0.000 2.222 39 V HA -0.284 3.836 4.120 -0.000 0.000 0.240 39 V C 2.727 178.911 176.094 0.151 0.000 1.040 39 V CA 1.965 64.316 62.300 0.085 0.000 0.988 39 V CB -0.930 31.027 31.823 0.223 0.000 0.633 39 V HN 0.227 nan 8.190 nan 0.000 0.452 40 L N 0.230 121.618 121.223 0.275 0.000 2.030 40 L HA -0.370 3.970 4.340 -0.000 0.000 0.222 40 L C 2.643 179.668 176.870 0.260 0.000 1.082 40 L CA 2.595 57.655 54.840 0.366 0.000 0.785 40 L CB -0.940 41.256 42.059 0.228 0.000 0.895 40 L HN 0.431 nan 8.230 nan 0.000 0.439 41 K N 0.222 120.694 120.400 0.120 0.000 2.144 41 K HA -0.315 4.005 4.320 -0.000 0.000 0.209 41 K C 2.251 178.849 176.600 -0.004 0.000 1.047 41 K CA 2.027 58.349 56.287 0.059 0.000 0.927 41 K CB -0.106 32.409 32.500 0.025 0.000 0.716 41 K HN 0.049 nan 8.250 nan 0.000 0.454 42 R N 0.071 120.501 120.500 -0.116 0.000 2.105 42 R HA -0.087 4.253 4.340 -0.000 0.000 0.239 42 R C 1.723 177.841 176.300 -0.303 0.000 1.135 42 R CA 1.786 57.711 56.100 -0.292 0.000 0.967 42 R CB -0.458 29.520 30.300 -0.535 0.000 0.861 42 R HN 0.271 nan 8.270 nan 0.000 0.442 43 F N -0.508 119.450 119.950 0.014 0.000 2.771 43 F HA 0.082 4.609 4.527 -0.000 0.000 0.299 43 F C -0.070 175.740 175.800 0.016 0.000 1.177 43 F CA -0.166 57.848 58.000 0.023 0.000 1.450 43 F CB 0.083 39.111 39.000 0.048 0.000 1.114 43 F HN -0.112 nan 8.300 nan 0.000 0.587 44 L N -0.638 120.661 121.223 0.128 0.000 2.329 44 L HA 0.342 4.682 4.340 -0.000 0.000 0.279 44 L C 0.659 177.555 176.870 0.042 0.000 1.014 44 L CA -0.881 54.010 54.840 0.085 0.000 0.814 44 L CB 1.458 43.561 42.059 0.074 0.000 1.257 44 L HN -0.053 nan 8.230 nan 0.000 0.424 45 S N 0.995 116.717 115.700 0.036 0.000 2.632 45 S HA 0.190 4.660 4.470 -0.000 0.000 0.254 45 S C 0.493 175.104 174.600 0.018 0.000 1.291 45 S CA -0.440 57.772 58.200 0.021 0.000 0.974 45 S CB 0.335 63.547 63.200 0.021 0.000 1.016 45 S HN 0.611 nan 8.310 nan 0.000 0.579 46 E N 0.740 120.948 120.200 0.013 0.000 2.311 46 E HA 0.109 4.459 4.350 -0.000 0.000 0.198 46 E C 0.155 176.766 176.600 0.019 0.000 1.115 46 E CA 0.126 56.534 56.400 0.014 0.000 1.140 46 E CB -0.300 29.404 29.700 0.007 0.000 1.204 46 E HN 0.816 nan 8.360 nan 0.000 0.446 47 T N -3.546 111.022 114.554 0.023 0.000 3.111 47 T HA 0.294 4.644 4.350 -0.000 0.000 0.284 47 T C 1.364 176.085 174.700 0.035 0.000 0.983 47 T CA 0.097 62.212 62.100 0.026 0.000 0.900 47 T CB 0.985 69.866 68.868 0.022 0.000 1.132 47 T HN 0.214 nan 8.240 nan 0.000 0.531 48 G N 2.108 110.931 108.800 0.038 0.000 2.184 48 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 48 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 48 G C 0.069 174.988 174.900 0.032 0.000 0.975 48 G CA 0.317 45.445 45.100 0.047 0.000 0.642 48 G HN 0.604 nan 8.290 nan 0.000 0.536 49 K N 0.137 120.552 120.400 0.025 0.000 2.126 49 K HA 0.543 4.863 4.320 -0.000 0.000 0.257 49 K C 0.808 177.423 176.600 0.025 0.000 1.007 49 K CA -0.929 55.366 56.287 0.013 0.000 0.928 49 K CB 0.855 33.362 32.500 0.012 0.000 1.013 49 K HN 0.064 nan 8.250 nan 0.000 0.473 50 I N 2.729 123.309 120.570 0.016 0.000 2.588 50 I HA 0.044 4.214 4.170 -0.000 0.000 0.283 50 I C 0.380 176.525 176.117 0.047 0.000 1.119 50 I CA -0.078 61.244 61.300 0.037 0.000 1.419 50 I CB -0.132 37.874 38.000 0.009 0.000 1.394 50 I HN 0.405 nan 8.210 nan 0.000 0.562 51 L N 8.020 129.292 121.223 0.082 0.000 2.326 51 L HA 0.322 4.662 4.340 -0.000 0.000 0.278 51 L C -1.728 175.182 176.870 0.066 0.000 1.092 51 L CA -1.530 53.356 54.840 0.077 0.000 0.810 51 L CB 0.431 42.553 42.059 0.105 0.000 1.153 51 L HN 0.438 nan 8.230 nan 0.000 0.439 52 P HA 0.035 nan 4.420 nan 0.000 0.272 52 P C 0.033 177.362 177.300 0.048 0.000 1.248 52 P CA -0.200 62.922 63.100 0.036 0.000 0.799 52 P CB 0.700 32.416 31.700 0.027 0.000 0.997 53 R N -0.062 120.460 120.500 0.037 0.000 2.115 53 R HA -0.059 4.281 4.340 -0.000 0.000 0.226 53 R C 2.303 178.630 176.300 0.044 0.000 1.100 53 R CA 1.076 57.201 56.100 0.043 0.000 0.980 53 R CB -0.346 29.971 30.300 0.028 0.000 0.875 53 R HN 0.354 nan 8.270 nan 0.000 0.445 54 R N 0.103 120.623 120.500 0.034 0.000 2.316 54 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 54 R C 1.674 177.995 176.300 0.035 0.000 1.137 54 R CA 1.280 57.397 56.100 0.029 0.000 1.012 54 R CB -0.011 30.302 30.300 0.022 0.000 0.859 54 R HN 0.100 nan 8.270 nan 0.000 0.474 55 R N -2.143 118.386 120.500 0.048 0.000 2.207 55 R HA 0.108 4.448 4.340 -0.000 0.000 0.184 55 R C 2.138 178.491 176.300 0.087 0.000 1.280 55 R CA 1.411 57.543 56.100 0.053 0.000 1.166 55 R CB -1.218 29.113 30.300 0.050 0.000 1.116 55 R HN 0.339 nan 8.270 nan 0.000 0.494 56 T N -0.490 114.144 114.554 0.135 0.000 2.802 56 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 56 T C 1.444 176.260 174.700 0.193 0.000 1.062 56 T CA 1.494 63.736 62.100 0.235 0.000 1.133 56 T CB -0.738 68.270 68.868 0.233 0.000 0.852 56 T HN 0.583 nan 8.240 nan 0.000 0.485 57 G N 1.261 110.131 108.800 0.115 0.000 2.379 57 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.297 57 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.297 57 G C -0.192 174.767 174.900 0.100 0.000 1.004 57 G CA 0.545 45.701 45.100 0.092 0.000 0.921 57 G HN 0.971 nan 8.290 nan 0.000 0.511 58 L N -2.020 119.256 121.223 0.088 0.000 2.301 58 L HA 0.938 5.278 4.340 -0.000 0.000 0.264 58 L C 0.619 177.504 176.870 0.025 0.000 1.016 58 L CA -1.119 53.758 54.840 0.063 0.000 0.821 58 L CB 0.999 43.090 42.059 0.053 0.000 1.346 58 L HN 0.139 nan 8.230 nan 0.000 0.429 59 S N -0.139 115.567 115.700 0.009 0.000 2.596 59 S HA 0.520 4.990 4.470 -0.000 0.000 0.260 59 S C 1.434 176.026 174.600 -0.013 0.000 1.336 59 S CA 0.207 58.407 58.200 -0.001 0.000 0.993 59 S CB 0.846 64.042 63.200 -0.006 0.000 0.923 59 S HN 0.974 nan 8.310 nan 0.000 0.567 60 A N 2.611 125.424 122.820 -0.012 0.000 1.841 60 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 60 A C 2.017 179.585 177.584 -0.027 0.000 1.199 60 A CA 2.087 54.114 52.037 -0.017 0.000 0.621 60 A CB -1.068 17.925 19.000 -0.013 0.000 0.835 60 A HN 0.935 nan 8.150 nan 0.000 0.445 61 K N -0.360 120.024 120.400 -0.027 0.000 2.442 61 K HA -0.202 4.118 4.320 -0.000 0.000 0.200 61 K C 1.553 178.123 176.600 -0.049 0.000 1.045 61 K CA 1.739 58.005 56.287 -0.034 0.000 0.937 61 K CB -0.092 32.389 32.500 -0.030 0.000 0.757 61 K HN 0.730 nan 8.250 nan 0.000 0.474 62 E N -0.773 119.395 120.200 -0.054 0.000 2.207 62 E HA -0.102 4.248 4.350 -0.000 0.000 0.197 62 E C 1.766 178.309 176.600 -0.094 0.000 0.914 62 E CA 0.071 56.422 56.400 -0.082 0.000 0.914 62 E CB -0.045 29.608 29.700 -0.079 0.000 0.893 62 E HN 0.107 nan 8.360 nan 0.000 0.479 63 Q N 1.657 121.415 119.800 -0.071 0.000 2.290 63 Q HA -0.217 4.123 4.340 -0.000 0.000 0.211 63 Q C 1.711 177.666 176.000 -0.074 0.000 0.991 63 Q CA 1.702 57.463 55.803 -0.070 0.000 0.893 63 Q CB 0.034 28.751 28.738 -0.035 0.000 0.913 63 Q HN 0.102 nan 8.270 nan 0.000 0.428 64 R N -0.575 119.887 120.500 -0.064 0.000 2.043 64 R HA -0.009 4.331 4.340 -0.000 0.000 0.221 64 R C 2.231 178.490 176.300 -0.068 0.000 1.196 64 R CA 1.227 57.292 56.100 -0.057 0.000 0.949 64 R CB -0.847 29.427 30.300 -0.043 0.000 0.838 64 R HN 0.415 nan 8.270 nan 0.000 0.446 65 I N 1.150 121.678 120.570 -0.070 0.000 2.761 65 I HA -0.189 3.981 4.170 -0.000 0.000 0.266 65 I C 2.029 178.090 176.117 -0.093 0.000 1.239 65 I CA 1.113 62.371 61.300 -0.071 0.000 1.451 65 I CB -0.744 37.214 38.000 -0.070 0.000 1.096 65 I HN 0.125 nan 8.210 nan 0.000 0.465 66 L N 1.278 122.424 121.223 -0.127 0.000 2.162 66 L HA 0.321 4.661 4.340 -0.000 0.000 0.205 66 L C 2.459 179.251 176.870 -0.130 0.000 1.086 66 L CA 1.707 56.438 54.840 -0.182 0.000 0.778 66 L CB -1.074 40.807 42.059 -0.297 0.000 0.928 66 L HN 0.142 nan 8.230 nan 0.000 0.446 67 A N -0.310 122.451 122.820 -0.099 0.000 1.930 67 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 67 A C 2.402 179.952 177.584 -0.056 0.000 1.175 67 A CA 1.793 53.788 52.037 -0.071 0.000 0.627 67 A CB -0.532 18.432 19.000 -0.060 0.000 0.815 67 A HN 0.482 nan 8.150 nan 0.000 0.443 68 K N -0.464 119.906 120.400 -0.050 0.000 2.057 68 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 68 K C 2.307 178.895 176.600 -0.020 0.000 1.049 68 K CA 1.947 58.211 56.287 -0.038 0.000 0.931 68 K CB -0.282 32.198 32.500 -0.034 0.000 0.714 68 K HN 0.711 nan 8.250 nan 0.000 0.440 69 T N -0.349 114.204 114.554 -0.002 0.000 2.708 69 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 69 T C 1.925 176.659 174.700 0.056 0.000 1.037 69 T CA 1.442 63.575 62.100 0.055 0.000 1.146 69 T CB -0.589 68.317 68.868 0.064 0.000 0.865 69 T HN 0.131 nan 8.240 nan 0.000 0.435 70 I N 1.574 122.157 120.570 0.022 0.000 2.068 70 I HA -0.261 3.909 4.170 -0.000 0.000 0.238 70 I C 2.938 179.056 176.117 0.001 0.000 1.046 70 I CA 1.948 63.265 61.300 0.027 0.000 1.306 70 I CB -0.441 37.561 38.000 0.004 0.000 1.023 70 I HN 0.237 nan 8.210 nan 0.000 0.399 71 K N 0.379 120.752 120.400 -0.044 0.000 2.089 71 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 71 K C 2.256 178.835 176.600 -0.036 0.000 1.048 71 K CA 1.716 57.953 56.287 -0.084 0.000 0.926 71 K CB -0.229 32.218 32.500 -0.088 0.000 0.714 71 K HN 0.300 nan 8.250 nan 0.000 0.448 72 R N 0.089 120.580 120.500 -0.015 0.000 2.070 72 R HA -0.113 4.227 4.340 -0.000 0.000 0.233 72 R C 2.437 178.756 176.300 0.032 0.000 1.137 72 R CA 1.417 57.501 56.100 -0.027 0.000 0.945 72 R CB -0.446 29.797 30.300 -0.094 0.000 0.845 72 R HN 0.209 nan 8.270 nan 0.000 0.430 73 A N 1.498 124.372 122.820 0.090 0.000 1.978 73 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 73 A C 2.041 179.714 177.584 0.148 0.000 1.170 73 A CA 1.369 53.488 52.037 0.136 0.000 0.636 73 A CB -0.437 18.656 19.000 0.156 0.000 0.810 73 A HN 0.276 nan 8.150 nan 0.000 0.448 74 R N -0.322 120.266 120.500 0.145 0.000 2.127 74 R HA -0.075 4.265 4.340 -0.000 0.000 0.238 74 R C 1.845 178.439 176.300 0.490 0.000 1.134 74 R CA 1.580 57.858 56.100 0.297 0.000 0.975 74 R CB -0.559 29.721 30.300 -0.033 0.000 0.865 74 R HN 0.594 nan 8.270 nan 0.000 0.447 75 I N 0.888 121.624 120.570 0.277 0.000 2.277 75 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 75 I C 1.650 177.837 176.117 0.118 0.000 1.094 75 I CA 0.973 62.400 61.300 0.211 0.000 1.393 75 I CB -0.188 37.878 38.000 0.110 0.000 1.078 75 I HN 0.070 nan 8.210 nan 0.000 0.417 76 L N 1.801 123.083 121.223 0.098 0.000 2.798 76 L HA 0.071 4.411 4.340 -0.000 0.000 0.254 76 L C 1.548 178.469 176.870 0.086 0.000 1.176 76 L CA 0.233 55.121 54.840 0.080 0.000 0.991 76 L CB -1.099 41.018 42.059 0.096 0.000 1.225 76 L HN 0.493 nan 8.230 nan 0.000 0.420 77 G N -0.009 108.844 108.800 0.088 0.000 2.271 77 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.283 77 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.283 77 G C 1.000 175.948 174.900 0.080 0.000 1.002 77 G CA 0.923 46.063 45.100 0.067 0.000 0.701 77 G HN 0.501 nan 8.290 nan 0.000 0.528 78 L N -1.509 119.775 121.223 0.102 0.000 2.395 78 L HA 0.346 4.686 4.340 -0.000 0.000 0.218 78 L C 1.560 178.491 176.870 0.102 0.000 1.130 78 L CA 0.510 55.408 54.840 0.096 0.000 0.826 78 L CB -0.104 42.021 42.059 0.110 0.000 0.941 78 L HN 0.265 nan 8.230 nan 0.000 0.451 79 L N -1.681 119.619 121.223 0.129 0.000 2.230 79 L HA 0.516 4.856 4.340 -0.000 0.000 0.255 79 L C -2.294 174.684 176.870 0.180 0.000 1.039 79 L CA -1.799 53.121 54.840 0.133 0.000 0.846 79 L CB 1.864 43.998 42.059 0.125 0.000 1.419 79 L HN -0.252 nan 8.230 nan 0.000 0.435 80 P HA 0.380 nan 4.420 nan 0.000 0.310 80 P C -0.497 177.045 177.300 0.404 0.000 1.309 80 P CA -0.122 63.117 63.100 0.232 0.000 0.769 80 P CB 1.823 33.607 31.700 0.140 0.000 1.327 81 F N -1.621 118.342 119.950 0.021 0.000 2.347 81 F HA 0.208 4.735 4.527 0.000 0.000 0.266 81 F C 0.674 176.484 175.800 0.018 0.000 0.884 81 F CA 0.806 58.817 58.000 0.019 0.000 1.123 81 F CB -0.195 38.814 39.000 0.014 0.000 1.098 81 F HN 0.108 nan 8.300 nan 0.000 0.803 82 T N 1.843 116.536 114.554 0.232 0.000 3.298 82 T HA 0.216 4.566 4.350 -0.000 0.000 0.318 82 T C -0.780 173.972 174.700 0.085 0.000 1.165 82 T CA -0.668 61.507 62.100 0.125 0.000 1.557 82 T CB 0.508 69.444 68.868 0.113 0.000 0.898 82 T HN 0.097 nan 8.240 nan 0.000 0.585 83 E N 1.734 121.977 120.200 0.071 0.000 2.383 83 E HA 0.362 4.712 4.350 -0.000 0.000 0.264 83 E C -0.319 176.304 176.600 0.038 0.000 1.050 83 E CA -0.974 55.456 56.400 0.050 0.000 0.896 83 E CB 0.845 30.572 29.700 0.044 0.000 0.982 83 E HN 0.014 nan 8.360 nan 0.000 0.424 84 K N 2.556 122.974 120.400 0.029 0.000 2.339 84 K HA 0.142 4.462 4.320 -0.000 0.000 0.286 84 K C 0.037 176.648 176.600 0.018 0.000 1.050 84 K CA -0.595 55.705 56.287 0.023 0.000 0.956 84 K CB 0.283 32.794 32.500 0.018 0.000 0.990 84 K HN 0.491 nan 8.250 nan 0.000 0.475 85 L N 0.439 121.672 121.223 0.017 0.000 2.525 85 L HA 0.102 4.442 4.340 -0.000 0.000 0.278 85 L C -0.119 176.757 176.870 0.010 0.000 1.218 85 L CA -0.150 54.698 54.840 0.013 0.000 0.878 85 L CB 0.027 42.093 42.059 0.012 0.000 1.127 85 L HN 0.200 nan 8.230 nan 0.000 0.492 86 V N 3.255 123.174 119.914 0.008 0.000 2.311 86 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 86 V C 0.670 176.766 176.094 0.005 0.000 1.022 86 V CA -0.724 61.580 62.300 0.006 0.000 0.830 86 V CB 0.487 32.314 31.823 0.005 0.000 1.012 86 V HN 0.767 nan 8.190 nan 0.000 0.452 87 R N 5.585 126.088 120.500 0.004 0.000 2.485 87 R HA 0.017 4.357 4.340 -0.000 0.000 0.304 87 R C 0.840 177.141 176.300 0.002 0.000 0.934 87 R CA 0.513 56.615 56.100 0.004 0.000 1.102 87 R CB -0.338 29.964 30.300 0.003 0.000 0.906 87 R HN 0.930 nan 8.270 nan 0.000 0.407 88 K N 0.000 120.401 120.400 0.002 0.000 0.000 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 88 K CA 0.000 56.287 56.287 0.001 0.000 0.000 88 K CB 0.000 32.500 32.500 0.000 0.000 0.000 88 K HN 0.000 nan 8.250 nan 0.000 0.000