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 1ibk_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 0.000 177.305 177.300 0.008 0.000 0.000 16 P CA 0.000 63.104 63.100 0.007 0.000 0.000 16 P CB 0.000 31.703 31.700 0.006 0.000 0.000 17 S N 0.450 116.154 115.700 0.007 0.000 3.823 17 S HA -0.079 4.391 4.470 -0.000 0.000 0.560 17 S C 0.242 174.847 174.600 0.008 0.000 0.724 17 S CA 0.650 58.854 58.200 0.007 0.000 1.394 17 S CB -1.056 62.149 63.200 0.009 0.000 0.856 17 S HN 0.436 nan 8.310 nan 0.000 0.768 18 R N 2.333 122.836 120.500 0.006 0.000 2.633 18 R HA 0.210 4.550 4.340 -0.000 0.000 0.348 18 R C 1.650 177.952 176.300 0.003 0.000 1.100 18 R CA -0.041 56.062 56.100 0.006 0.000 1.068 18 R CB -0.012 30.292 30.300 0.006 0.000 1.351 18 R HN 0.652 nan 8.270 nan 0.000 0.575 19 K N 1.264 121.664 120.400 0.001 0.000 2.001 19 K HA -0.050 4.270 4.320 -0.000 0.000 0.214 19 K C 0.701 177.297 176.600 -0.005 0.000 1.050 19 K CA 1.779 58.064 56.287 -0.003 0.000 0.934 19 K CB 0.039 32.535 32.500 -0.006 0.000 0.718 19 K HN 0.181 nan 8.250 nan 0.000 0.443 20 A N 0.192 123.009 122.820 -0.006 0.000 2.571 20 A HA 0.425 4.745 4.320 -0.000 0.000 0.296 20 A C -1.767 175.811 177.584 -0.009 0.000 1.005 20 A CA -1.073 50.959 52.037 -0.008 0.000 0.682 20 A CB 0.908 19.898 19.000 -0.017 0.000 1.292 20 A HN -0.036 nan 8.150 nan 0.000 0.420 21 K N 0.369 120.768 120.400 -0.002 0.000 2.110 21 K HA 0.598 4.918 4.320 -0.000 0.000 0.263 21 K C 0.984 177.569 176.600 -0.025 0.000 0.975 21 K CA -0.457 55.834 56.287 0.007 0.000 0.895 21 K CB 1.486 34.008 32.500 0.037 0.000 1.060 21 K HN 0.448 nan 8.250 nan 0.000 0.448 22 V N 2.049 121.932 119.914 -0.051 0.000 2.667 22 V HA -0.149 3.971 4.120 -0.000 0.000 0.252 22 V C 2.050 178.080 176.094 -0.106 0.000 1.065 22 V CA 1.463 63.632 62.300 -0.218 0.000 1.083 22 V CB -0.358 31.136 31.823 -0.548 0.000 0.692 22 V HN 0.709 nan 8.190 nan 0.000 0.468 23 K N 0.377 120.848 120.400 0.118 0.000 2.076 23 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 23 K C 2.259 178.953 176.600 0.157 0.000 1.051 23 K CA 1.207 57.647 56.287 0.256 0.000 0.949 23 K CB -0.273 32.386 32.500 0.265 0.000 0.726 23 K HN 0.383 nan 8.250 nan 0.000 0.443 24 A N 0.775 123.645 122.820 0.084 0.000 1.842 24 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 24 A C 1.380 178.989 177.584 0.040 0.000 1.206 24 A CA 2.100 54.169 52.037 0.053 0.000 0.630 24 A CB -1.172 17.846 19.000 0.029 0.000 0.839 24 A HN 0.378 nan 8.150 nan 0.000 0.447 25 T N 0.691 115.248 114.554 0.005 0.000 4.280 25 T HA 0.480 4.830 4.350 -0.000 0.000 0.245 25 T C -0.697 173.993 174.700 -0.017 0.000 1.100 25 T CA 0.575 62.666 62.100 -0.015 0.000 1.137 25 T CB -0.948 67.891 68.868 -0.048 0.000 1.296 25 T HN 0.275 nan 8.240 nan 0.000 0.998 26 L N 0.115 121.367 121.223 0.048 0.000 3.170 26 L HA 0.636 4.976 4.340 -0.000 0.000 0.286 26 L C 0.159 177.144 176.870 0.191 0.000 1.006 26 L CA -0.501 54.404 54.840 0.108 0.000 0.993 26 L CB 0.712 42.857 42.059 0.143 0.000 1.549 26 L HN 0.437 nan 8.230 nan 0.000 0.387 27 G N -0.834 108.141 108.800 0.292 0.000 3.211 27 G HA2 0.547 4.507 3.960 -0.000 0.000 0.167 27 G HA3 0.547 4.507 3.960 -0.000 0.000 0.167 27 G C -1.108 173.905 174.900 0.189 0.000 1.212 27 G CA -0.152 45.074 45.100 0.210 0.000 0.928 27 G HN 0.714 nan 8.290 nan 0.000 0.607 28 E N -0.298 119.934 120.200 0.054 0.000 2.152 28 E HA 0.501 4.851 4.350 -0.000 0.000 0.285 28 E C -1.128 175.462 176.600 -0.017 0.000 1.043 28 E CA -0.606 55.723 56.400 -0.118 0.000 0.839 28 E CB 0.565 30.220 29.700 -0.075 0.000 1.069 28 E HN 0.376 nan 8.360 nan 0.000 0.399 29 F N -0.199 119.770 119.950 0.032 0.000 2.613 29 F HA 0.436 4.963 4.527 -0.000 0.000 0.314 29 F C -0.814 174.996 175.800 0.017 0.000 1.075 29 F CA -1.959 56.059 58.000 0.030 0.000 0.945 29 F CB 1.192 40.226 39.000 0.058 0.000 1.310 29 F HN 0.222 nan 8.300 nan 0.000 0.467 30 D N 2.250 122.778 120.400 0.212 0.000 2.422 30 D HA 0.234 4.874 4.640 -0.000 0.000 0.227 30 D C 0.883 177.294 176.300 0.185 0.000 1.190 30 D CA 0.012 54.081 54.000 0.115 0.000 0.905 30 D CB 0.609 41.444 40.800 0.058 0.000 1.034 30 D HN 0.729 nan 8.370 nan 0.000 0.507 31 L N 2.820 124.154 121.223 0.185 0.000 2.556 31 L HA -0.105 4.235 4.340 -0.000 0.000 0.230 31 L C 2.032 178.945 176.870 0.073 0.000 1.163 31 L CA 0.732 55.666 54.840 0.157 0.000 0.819 31 L CB -0.114 41.994 42.059 0.082 0.000 0.939 31 L HN 0.394 nan 8.230 nan 0.000 0.452 32 R N -0.595 119.945 120.500 0.068 0.000 2.393 32 R HA 0.016 4.356 4.340 -0.000 0.000 0.244 32 R C 0.211 176.558 176.300 0.079 0.000 0.920 32 R CA -0.169 55.972 56.100 0.068 0.000 1.076 32 R CB 0.286 30.619 30.300 0.055 0.000 1.119 32 R HN 0.058 nan 8.270 nan 0.000 0.524 33 D N 0.907 121.333 120.400 0.043 0.000 2.393 33 D HA -0.072 4.568 4.640 -0.000 0.000 0.232 33 D C -0.198 176.077 176.300 -0.043 0.000 1.192 33 D CA -0.407 53.562 54.000 -0.052 0.000 0.882 33 D CB 0.522 41.299 40.800 -0.037 0.000 1.038 33 D HN 0.297 nan 8.370 nan 0.000 0.499 34 Y N 2.329 122.635 120.300 0.010 0.000 2.740 34 Y HA 0.379 4.929 4.550 -0.000 0.000 0.356 34 Y C 0.743 176.646 175.900 0.005 0.000 1.101 34 Y CA -0.409 57.691 58.100 0.000 0.000 1.477 34 Y CB 0.129 38.587 38.460 -0.004 0.000 1.296 34 Y HN 0.246 nan 8.280 nan 0.000 0.507 35 R N -0.508 119.908 120.500 -0.140 0.000 2.495 35 R HA 0.036 4.376 4.340 -0.000 0.000 0.299 35 R C 0.253 176.520 176.300 -0.055 0.000 0.902 35 R CA -0.058 55.986 56.100 -0.094 0.000 1.103 35 R CB -0.097 30.080 30.300 -0.206 0.000 1.750 35 R HN 0.354 nan 8.270 nan 0.000 0.480 36 N N 2.128 120.798 118.700 -0.050 0.000 2.747 36 N HA -0.027 4.713 4.740 -0.000 0.000 0.252 36 N C 1.084 176.585 175.510 -0.015 0.000 1.352 36 N CA -0.253 52.781 53.050 -0.027 0.000 0.960 36 N CB 0.206 38.685 38.487 -0.012 0.000 1.303 36 N HN -0.049 nan 8.380 nan 0.000 0.518 37 V N 0.600 120.510 119.914 -0.007 0.000 2.402 37 V HA -0.382 3.738 4.120 -0.000 0.000 0.264 37 V C 2.420 178.508 176.094 -0.010 0.000 1.112 37 V CA 2.087 64.388 62.300 0.001 0.000 1.110 37 V CB -0.655 31.173 31.823 0.007 0.000 0.689 37 V HN 0.691 nan 8.190 nan 0.000 0.459 38 E N 0.093 120.282 120.200 -0.020 0.000 2.028 38 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 38 E C 2.320 178.885 176.600 -0.058 0.000 0.988 38 E CA 1.484 57.865 56.400 -0.033 0.000 0.799 38 E CB -1.029 28.654 29.700 -0.029 0.000 0.755 38 E HN 0.452 nan 8.360 nan 0.000 0.447 39 V N 1.674 121.548 119.914 -0.067 0.000 2.427 39 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 39 V C 2.569 178.613 176.094 -0.082 0.000 1.051 39 V CA 1.182 63.405 62.300 -0.129 0.000 1.048 39 V CB -0.435 31.289 31.823 -0.165 0.000 0.666 39 V HN 0.178 nan 8.190 nan 0.000 0.456 40 L N -0.360 120.864 121.223 0.002 0.000 1.976 40 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 40 L C 2.548 179.460 176.870 0.069 0.000 1.071 40 L CA 2.188 57.086 54.840 0.097 0.000 0.746 40 L CB -0.978 41.112 42.059 0.051 0.000 0.890 40 L HN 0.261 nan 8.230 nan 0.000 0.432 41 K N 0.224 120.625 120.400 0.003 0.000 2.207 41 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 41 K C 2.299 178.862 176.600 -0.062 0.000 1.046 41 K CA 1.496 57.772 56.287 -0.018 0.000 0.929 41 K CB 0.006 32.489 32.500 -0.030 0.000 0.720 41 K HN 0.227 nan 8.250 nan 0.000 0.463 42 R N -0.379 120.034 120.500 -0.144 0.000 2.105 42 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 42 R C 2.163 178.230 176.300 -0.388 0.000 1.135 42 R CA 1.434 57.346 56.100 -0.314 0.000 0.967 42 R CB -0.707 29.284 30.300 -0.515 0.000 0.861 42 R HN 0.304 nan 8.270 nan 0.000 0.442 43 F N 0.778 120.675 119.950 -0.088 0.000 2.748 43 F HA 0.102 4.629 4.527 0.000 0.000 0.299 43 F C 1.246 177.019 175.800 -0.044 0.000 1.154 43 F CA 0.081 58.043 58.000 -0.064 0.000 1.446 43 F CB -0.006 38.953 39.000 -0.068 0.000 1.112 43 F HN -0.158 nan 8.300 nan 0.000 0.584 44 L N -0.583 120.682 121.223 0.071 0.000 2.439 44 L HA 0.292 4.632 4.340 -0.000 0.000 0.259 44 L C 0.983 177.860 176.870 0.012 0.000 1.129 44 L CA -0.632 54.233 54.840 0.042 0.000 0.803 44 L CB 0.991 43.065 42.059 0.025 0.000 1.161 44 L HN 0.016 nan 8.230 nan 0.000 0.462 45 S N -0.187 115.522 115.700 0.015 0.000 2.521 45 S HA 0.229 4.699 4.470 -0.000 0.000 0.278 45 S C 0.189 174.791 174.600 0.003 0.000 1.140 45 S CA -0.656 57.547 58.200 0.005 0.000 1.028 45 S CB 0.463 63.670 63.200 0.012 0.000 1.203 45 S HN 0.512 nan 8.310 nan 0.000 0.491 46 E N 1.175 121.377 120.200 0.003 0.000 2.424 46 E HA 0.417 4.767 4.350 -0.000 0.000 0.237 46 E C -0.774 175.834 176.600 0.012 0.000 1.381 46 E CA 0.074 56.477 56.400 0.004 0.000 1.587 46 E CB -0.569 29.132 29.700 0.002 0.000 1.398 46 E HN 0.577 nan 8.360 nan 0.000 0.439 47 T N -2.644 111.920 114.554 0.017 0.000 2.843 47 T HA 0.261 4.611 4.350 -0.000 0.000 0.337 47 T C 1.000 175.719 174.700 0.031 0.000 1.754 47 T CA -0.568 61.548 62.100 0.027 0.000 1.052 47 T CB 0.951 69.836 68.868 0.027 0.000 1.588 47 T HN 0.061 nan 8.240 nan 0.000 0.493 48 G N 0.592 109.420 108.800 0.047 0.000 2.564 48 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 48 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 48 G C 0.399 175.311 174.900 0.020 0.000 1.124 48 G CA 0.606 45.731 45.100 0.043 0.000 0.764 48 G HN 0.617 nan 8.290 nan 0.000 0.550 49 K N 0.425 120.841 120.400 0.026 0.000 2.511 49 K HA 0.101 4.421 4.320 -0.000 0.000 0.280 49 K C 0.213 176.825 176.600 0.019 0.000 1.008 49 K CA 0.038 56.337 56.287 0.019 0.000 1.050 49 K CB 0.838 33.352 32.500 0.023 0.000 0.889 49 K HN 0.152 nan 8.250 nan 0.000 0.484 50 I N 4.479 125.056 120.570 0.012 0.000 2.529 50 I HA 0.000 4.170 4.170 -0.000 0.000 0.284 50 I C 0.611 176.754 176.117 0.042 0.000 1.082 50 I CA -0.339 60.977 61.300 0.026 0.000 1.406 50 I CB 0.393 38.395 38.000 0.003 0.000 1.405 50 I HN 0.337 nan 8.210 nan 0.000 0.548 51 L N 7.775 129.044 121.223 0.078 0.000 2.439 51 L HA 0.215 4.555 4.340 -0.000 0.000 0.269 51 L C -2.022 174.891 176.870 0.071 0.000 1.179 51 L CA -1.351 53.537 54.840 0.079 0.000 0.828 51 L CB 0.091 42.217 42.059 0.112 0.000 1.106 51 L HN 0.333 nan 8.230 nan 0.000 0.467 52 P HA 0.139 nan 4.420 nan 0.000 0.293 52 P C 0.199 177.532 177.300 0.056 0.000 1.298 52 P CA -0.509 62.616 63.100 0.042 0.000 0.757 52 P CB 0.531 32.250 31.700 0.031 0.000 1.262 53 R N -0.040 120.486 120.500 0.044 0.000 2.075 53 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 53 R C 2.078 178.411 176.300 0.055 0.000 1.114 53 R CA 1.103 57.234 56.100 0.052 0.000 0.972 53 R CB -0.230 30.091 30.300 0.036 0.000 0.869 53 R HN 0.229 nan 8.270 nan 0.000 0.437 54 R N -0.171 120.353 120.500 0.040 0.000 2.226 54 R HA -0.139 4.201 4.340 -0.000 0.000 0.246 54 R C 2.007 178.331 176.300 0.040 0.000 1.161 54 R CA 1.426 57.546 56.100 0.034 0.000 0.997 54 R CB -0.088 30.227 30.300 0.025 0.000 0.870 54 R HN 0.146 nan 8.270 nan 0.000 0.465 55 R N -1.004 119.526 120.500 0.051 0.000 2.119 55 R HA 0.073 4.413 4.340 -0.000 0.000 0.202 55 R C 2.373 178.727 176.300 0.091 0.000 1.114 55 R CA 1.559 57.690 56.100 0.051 0.000 1.089 55 R CB -1.023 29.302 30.300 0.041 0.000 1.000 55 R HN 0.360 nan 8.270 nan 0.000 0.487 56 T N -1.232 113.415 114.554 0.155 0.000 2.822 56 T HA -0.099 4.251 4.350 -0.000 0.000 0.270 56 T C 1.673 176.542 174.700 0.281 0.000 1.064 56 T CA 1.623 63.913 62.100 0.317 0.000 1.131 56 T CB -0.455 68.590 68.868 0.296 0.000 0.858 56 T HN 0.503 nan 8.240 nan 0.000 0.483 57 G N 1.206 110.100 108.800 0.157 0.000 2.196 57 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.268 57 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.268 57 G C 0.236 175.216 174.900 0.133 0.000 0.975 57 G CA 0.650 45.827 45.100 0.128 0.000 0.648 57 G HN 0.649 nan 8.290 nan 0.000 0.538 58 L N 0.309 121.620 121.223 0.147 0.000 2.420 58 L HA 0.544 4.884 4.340 -0.000 0.000 0.198 58 L C 1.457 178.356 176.870 0.048 0.000 1.165 58 L CA 0.489 55.384 54.840 0.093 0.000 0.863 58 L CB 0.326 42.403 42.059 0.030 0.000 1.371 58 L HN 0.550 nan 8.230 nan 0.000 0.536 59 S N -2.004 113.709 115.700 0.020 0.000 2.667 59 S HA 0.482 4.952 4.470 -0.000 0.000 0.292 59 S C 0.573 175.172 174.600 -0.002 0.000 1.126 59 S CA -0.329 57.877 58.200 0.010 0.000 0.881 59 S CB 1.107 64.311 63.200 0.006 0.000 1.132 59 S HN 0.747 nan 8.310 nan 0.000 0.492 60 G N 1.565 110.364 108.800 -0.002 0.000 2.812 60 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 60 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 60 G C 1.153 176.044 174.900 -0.014 0.000 1.287 60 G CA 1.579 46.675 45.100 -0.007 0.000 0.796 60 G HN 0.893 nan 8.290 nan 0.000 0.649 61 K N 0.518 120.910 120.400 -0.014 0.000 2.044 61 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 61 K C 2.546 179.131 176.600 -0.025 0.000 1.049 61 K CA 1.940 58.216 56.287 -0.018 0.000 0.927 61 K CB -0.214 32.276 32.500 -0.017 0.000 0.713 61 K HN 0.617 nan 8.250 nan 0.000 0.443 62 E N 0.220 120.404 120.200 -0.027 0.000 1.997 62 E HA -0.287 4.063 4.350 -0.000 0.000 0.201 62 E C 2.036 178.599 176.600 -0.062 0.000 1.011 62 E CA 1.387 57.764 56.400 -0.039 0.000 0.847 62 E CB -0.307 29.376 29.700 -0.027 0.000 0.787 62 E HN 0.256 nan 8.360 nan 0.000 0.472 63 Q N 1.247 121.011 119.800 -0.061 0.000 2.366 63 Q HA -0.264 4.076 4.340 -0.000 0.000 0.214 63 Q C 1.840 177.799 176.000 -0.069 0.000 0.994 63 Q CA 1.792 57.550 55.803 -0.076 0.000 0.909 63 Q CB -0.174 28.544 28.738 -0.033 0.000 0.918 63 Q HN 0.150 nan 8.270 nan 0.000 0.436 64 R N -0.813 119.657 120.500 -0.051 0.000 2.080 64 R HA 0.063 4.403 4.340 -0.000 0.000 0.222 64 R C 2.002 178.274 176.300 -0.047 0.000 1.107 64 R CA 1.162 57.237 56.100 -0.041 0.000 0.980 64 R CB -0.037 30.247 30.300 -0.028 0.000 0.879 64 R HN 0.453 nan 8.270 nan 0.000 0.439 65 I N 0.759 121.300 120.570 -0.049 0.000 2.406 65 I HA -0.197 3.973 4.170 -0.000 0.000 0.249 65 I C 2.238 178.318 176.117 -0.062 0.000 1.122 65 I CA 0.297 61.572 61.300 -0.041 0.000 1.431 65 I CB -0.345 37.638 38.000 -0.028 0.000 1.087 65 I HN 0.154 nan 8.210 nan 0.000 0.424 66 L N 1.976 123.133 121.223 -0.110 0.000 1.944 66 L HA -0.257 4.083 4.340 -0.000 0.000 0.218 66 L C 2.748 179.545 176.870 -0.121 0.000 1.075 66 L CA 2.431 57.163 54.840 -0.179 0.000 0.767 66 L CB -0.919 40.941 42.059 -0.331 0.000 0.890 66 L HN 0.240 nan 8.230 nan 0.000 0.434 67 A N -0.566 122.192 122.820 -0.104 0.000 1.894 67 A HA -0.413 3.907 4.320 -0.000 0.000 0.220 67 A C 2.500 180.045 177.584 -0.065 0.000 1.237 67 A CA 2.903 54.895 52.037 -0.075 0.000 0.660 67 A CB -1.040 17.925 19.000 -0.057 0.000 0.835 67 A HN 0.612 nan 8.150 nan 0.000 0.461 68 K N -1.689 118.680 120.400 -0.052 0.000 2.026 68 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 68 K C 2.197 178.773 176.600 -0.039 0.000 1.048 68 K CA 1.863 58.123 56.287 -0.045 0.000 0.929 68 K CB -0.453 32.027 32.500 -0.033 0.000 0.713 68 K HN 0.490 nan 8.250 nan 0.000 0.439 69 T N 1.889 116.430 114.554 -0.021 0.000 2.607 69 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 69 T C 1.844 176.547 174.700 0.005 0.000 1.049 69 T CA 1.973 64.084 62.100 0.019 0.000 1.162 69 T CB -0.277 68.608 68.868 0.029 0.000 0.863 69 T HN 0.217 nan 8.240 nan 0.000 0.424 70 I N 0.750 121.301 120.570 -0.033 0.000 2.145 70 I HA -0.296 3.874 4.170 -0.000 0.000 0.244 70 I C 2.553 178.611 176.117 -0.099 0.000 1.075 70 I CA 1.627 62.895 61.300 -0.052 0.000 1.332 70 I CB -0.393 37.566 38.000 -0.068 0.000 1.033 70 I HN 0.259 nan 8.210 nan 0.000 0.410 71 K N 0.294 120.623 120.400 -0.118 0.000 2.113 71 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 71 K C 2.248 178.766 176.600 -0.138 0.000 1.047 71 K CA 1.385 57.569 56.287 -0.172 0.000 0.928 71 K CB -0.191 32.233 32.500 -0.126 0.000 0.716 71 K HN 0.332 nan 8.250 nan 0.000 0.446 72 R N 0.394 120.846 120.500 -0.080 0.000 2.070 72 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 72 R C 2.489 178.781 176.300 -0.013 0.000 1.138 72 R CA 1.334 57.390 56.100 -0.074 0.000 0.936 72 R CB -0.523 29.704 30.300 -0.121 0.000 0.839 72 R HN 0.192 nan 8.270 nan 0.000 0.429 73 A N 1.511 124.355 122.820 0.040 0.000 1.884 73 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 73 A C 2.133 179.735 177.584 0.030 0.000 1.197 73 A CA 1.833 53.913 52.037 0.071 0.000 0.637 73 A CB -0.646 18.387 19.000 0.055 0.000 0.827 73 A HN 0.276 nan 8.150 nan 0.000 0.450 74 R N -0.745 119.708 120.500 -0.077 0.000 2.133 74 R HA -0.197 4.143 4.340 -0.000 0.000 0.245 74 R C 2.088 178.484 176.300 0.159 0.000 1.137 74 R CA 2.038 58.050 56.100 -0.147 0.000 0.947 74 R CB -0.662 29.134 30.300 -0.839 0.000 0.865 74 R HN 0.644 nan 8.270 nan 0.000 0.437 75 I N 0.928 121.562 120.570 0.107 0.000 2.264 75 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 75 I C 1.608 177.809 176.117 0.141 0.000 1.111 75 I CA 1.168 62.588 61.300 0.201 0.000 1.382 75 I CB -0.201 37.858 38.000 0.098 0.000 1.060 75 I HN 0.196 nan 8.210 nan 0.000 0.418 76 L N 1.096 122.380 121.223 0.101 0.000 2.682 76 L HA 0.154 4.494 4.340 -0.000 0.000 0.240 76 L C 1.485 178.416 176.870 0.101 0.000 1.178 76 L CA 0.232 55.128 54.840 0.093 0.000 0.970 76 L CB -0.868 41.254 42.059 0.106 0.000 1.179 76 L HN 0.475 nan 8.230 nan 0.000 0.435 77 G N 0.139 109.019 108.800 0.133 0.000 2.200 77 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.267 77 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.267 77 G C 0.906 175.869 174.900 0.105 0.000 0.993 77 G CA 0.688 45.864 45.100 0.126 0.000 0.701 77 G HN 0.450 nan 8.290 nan 0.000 0.524 78 L N -1.462 119.820 121.223 0.098 0.000 2.270 78 L HA 0.350 4.690 4.340 -0.000 0.000 0.210 78 L C 1.421 178.330 176.870 0.065 0.000 1.104 78 L CA 0.725 55.609 54.840 0.073 0.000 0.804 78 L CB -0.168 41.934 42.059 0.072 0.000 0.937 78 L HN 0.221 nan 8.230 nan 0.000 0.450 79 L N -0.247 121.020 121.223 0.073 0.000 2.371 79 L HA 0.481 4.821 4.340 -0.000 0.000 0.262 79 L C -2.422 174.517 176.870 0.114 0.000 1.006 79 L CA -1.942 52.930 54.840 0.055 0.000 0.818 79 L CB 2.369 44.428 42.059 -0.000 0.000 1.354 79 L HN -0.255 nan 8.230 nan 0.000 0.415 80 P HA 0.162 nan 4.420 nan 0.000 0.274 80 P C -0.258 177.191 177.300 0.248 0.000 1.246 80 P CA -0.161 63.068 63.100 0.215 0.000 0.795 80 P CB 0.987 32.761 31.700 0.124 0.000 1.006 81 F N -1.184 118.772 119.950 0.011 0.000 2.622 81 F HA 0.234 4.761 4.527 -0.000 0.000 0.288 81 F C 1.408 177.214 175.800 0.010 0.000 1.120 81 F CA 0.602 58.608 58.000 0.010 0.000 1.423 81 F CB 0.169 39.174 39.000 0.007 0.000 1.127 81 F HN 0.254 nan 8.300 nan 0.000 0.588 82 T N 0.117 114.800 114.554 0.215 0.000 3.159 82 T HA 0.301 4.651 4.350 -0.000 0.000 0.343 82 T C -1.318 173.430 174.700 0.080 0.000 1.364 82 T CA -0.644 61.525 62.100 0.115 0.000 1.102 82 T CB 1.163 70.089 68.868 0.098 0.000 1.263 82 T HN -0.171 nan 8.240 nan 0.000 0.477 83 E N 2.529 122.762 120.200 0.055 0.000 2.249 83 E HA 0.501 4.851 4.350 -0.000 0.000 0.263 83 E C -0.373 176.244 176.600 0.028 0.000 0.950 83 E CA -0.867 55.556 56.400 0.039 0.000 0.827 83 E CB 1.822 31.541 29.700 0.032 0.000 1.220 83 E HN 0.540 nan 8.360 nan 0.000 0.411 84 K N 0.618 121.031 120.400 0.020 0.000 2.126 84 K HA 0.301 4.621 4.320 -0.000 0.000 0.257 84 K C -0.263 176.344 176.600 0.012 0.000 1.007 84 K CA -0.834 55.462 56.287 0.015 0.000 0.928 84 K CB 0.656 33.163 32.500 0.011 0.000 1.013 84 K HN 0.089 nan 8.250 nan 0.000 0.473 85 L N 3.042 124.271 121.223 0.010 0.000 2.272 85 L HA 0.193 4.533 4.340 -0.000 0.000 0.284 85 L C -0.786 176.088 176.870 0.005 0.000 1.045 85 L CA -0.434 54.411 54.840 0.008 0.000 0.842 85 L CB 0.838 42.901 42.059 0.008 0.000 1.224 85 L HN 0.279 nan 8.230 nan 0.000 0.430 86 V N 6.814 126.730 119.914 0.004 0.000 2.963 86 V HA 0.405 4.525 4.120 -0.000 0.000 0.306 86 V C 0.683 176.778 176.094 0.002 0.000 1.077 86 V CA -0.420 61.881 62.300 0.003 0.000 1.124 86 V CB 0.439 32.263 31.823 0.002 0.000 0.987 86 V HN 0.958 nan 8.190 nan 0.000 0.487 87 R N 1.261 121.762 120.500 0.001 0.000 4.048 87 R HA -0.171 4.169 4.340 -0.000 0.000 0.371 87 R C 0.126 176.426 176.300 0.001 0.000 0.241 87 R CA 0.653 56.754 56.100 0.001 0.000 1.204 87 R CB -1.263 29.038 30.300 0.000 0.000 1.105 87 R HN 1.023 nan 8.270 nan 0.000 0.511 88 K N 0.000 120.401 120.400 0.001 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