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 3hi9_1_D DATA FIRST_RESID 18 DATA SEQUENCE GRTNLIVNYL PQNMTQDELR SLFSSIGEVE SAKLIRDKVA GHSLGYGFVN DATA SEQUENCE YVTAKDAERA INTLNGLRLQ SKTIKVSYAR PS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 18 G C 0.000 174.881 174.900 -0.031 0.000 0.946 18 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 19 R N 1.454 121.902 120.500 -0.086 0.000 2.265 19 R HA 0.456 4.796 4.340 -0.000 0.000 0.314 19 R C 1.221 177.596 176.300 0.125 0.000 1.053 19 R CA 0.309 56.361 56.100 -0.080 0.000 0.931 19 R CB 1.031 31.058 30.300 -0.456 0.000 1.024 19 R HN 0.638 nan 8.270 nan 0.000 0.457 20 T N -1.810 112.842 114.554 0.162 0.000 2.959 20 T HA 0.084 4.434 4.350 -0.000 0.000 0.254 20 T C 0.487 175.352 174.700 0.275 0.000 1.003 20 T CA -0.201 62.036 62.100 0.230 0.000 0.950 20 T CB 0.222 69.193 68.868 0.171 0.000 1.090 20 T HN 0.421 nan 8.240 nan 0.000 0.503 21 N N 1.674 120.519 118.700 0.241 0.000 2.434 21 N HA 0.568 5.308 4.740 -0.000 0.000 0.272 21 N C -1.217 174.442 175.510 0.249 0.000 1.040 21 N CA -0.412 52.764 53.050 0.209 0.000 0.956 21 N CB 1.324 39.906 38.487 0.159 0.000 1.108 21 N HN 0.267 nan 8.380 nan 0.000 0.481 22 L N 2.420 123.742 121.223 0.165 0.000 2.341 22 L HA 0.619 4.959 4.340 -0.000 0.000 0.267 22 L C -0.448 176.418 176.870 -0.007 0.000 1.009 22 L CA -0.932 53.953 54.840 0.075 0.000 0.819 22 L CB 2.378 44.454 42.059 0.029 0.000 1.323 22 L HN 0.447 nan 8.230 nan 0.000 0.425 23 I N 1.810 122.326 120.570 -0.090 0.000 2.441 23 I HA 0.546 4.715 4.170 -0.000 0.000 0.295 23 I C -1.087 174.872 176.117 -0.263 0.000 0.994 23 I CA -0.676 60.427 61.300 -0.329 0.000 1.144 23 I CB 1.799 39.590 38.000 -0.348 0.000 1.314 23 I HN 0.262 nan 8.210 nan 0.000 0.445 24 V N 7.283 127.007 119.914 -0.318 0.000 2.409 24 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 24 V C -0.215 175.770 176.094 -0.181 0.000 1.020 24 V CA -0.806 61.397 62.300 -0.162 0.000 0.848 24 V CB 1.253 33.012 31.823 -0.106 0.000 0.990 24 V HN 0.688 nan 8.190 nan 0.000 0.430 25 N N 2.690 121.259 118.700 -0.219 0.000 2.472 25 N HA 0.496 5.236 4.740 -0.000 0.000 0.289 25 N C -0.616 174.702 175.510 -0.320 0.000 1.156 25 N CA -0.424 52.352 53.050 -0.456 0.000 0.940 25 N CB 1.301 39.266 38.487 -0.870 0.000 1.200 25 N HN 0.693 nan 8.380 nan 0.000 0.511 26 Y N -1.658 118.658 120.300 0.027 0.000 3.305 26 Y HA -0.201 4.349 4.550 -0.000 0.000 0.209 26 Y C -0.040 175.882 175.900 0.037 0.000 1.354 26 Y CA -0.100 58.017 58.100 0.028 0.000 1.392 26 Y CB -2.364 36.104 38.460 0.012 0.000 1.446 26 Y HN 0.382 nan 8.280 nan 0.000 0.553 27 L N 2.930 124.225 121.223 0.121 0.000 2.439 27 L HA 0.311 4.650 4.340 -0.000 0.000 0.269 27 L C -1.444 175.481 176.870 0.092 0.000 1.179 27 L CA -1.876 53.021 54.840 0.095 0.000 0.828 27 L CB 0.424 42.515 42.059 0.054 0.000 1.106 27 L HN -0.065 nan 8.230 nan 0.000 0.467 28 P HA 0.006 nan 4.420 nan 0.000 0.269 28 P C -0.179 177.156 177.300 0.058 0.000 1.215 28 P CA -0.325 62.814 63.100 0.065 0.000 0.780 28 P CB 0.804 32.535 31.700 0.051 0.000 0.898 29 Q N 1.955 121.793 119.800 0.063 0.000 2.181 29 Q HA -0.173 4.167 4.340 -0.000 0.000 0.205 29 Q C 1.581 177.614 176.000 0.055 0.000 0.980 29 Q CA 1.834 57.677 55.803 0.068 0.000 0.862 29 Q CB -0.478 28.315 28.738 0.092 0.000 0.905 29 Q HN 0.533 nan 8.270 nan 0.000 0.429 30 N N -1.291 117.436 118.700 0.046 0.000 2.398 30 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 30 N C 0.276 175.803 175.510 0.029 0.000 1.122 30 N CA -0.043 53.029 53.050 0.037 0.000 0.866 30 N CB -0.134 38.372 38.487 0.032 0.000 0.970 30 N HN 0.264 nan 8.380 nan 0.000 0.462 31 M N 2.791 122.408 119.600 0.029 0.000 2.219 31 M HA 0.025 4.505 4.480 -0.000 0.000 0.353 31 M C 0.224 176.533 176.300 0.015 0.000 1.304 31 M CA -0.037 55.279 55.300 0.026 0.000 1.115 31 M CB 0.730 33.351 32.600 0.034 0.000 1.664 31 M HN 0.157 nan 8.290 nan 0.000 0.459 32 T N 1.075 115.637 114.554 0.013 0.000 2.847 32 T HA 0.174 4.524 4.350 -0.000 0.000 0.279 32 T C 0.656 175.355 174.700 -0.002 0.000 0.984 32 T CA -0.601 61.501 62.100 0.004 0.000 0.988 32 T CB 1.284 70.155 68.868 0.005 0.000 1.040 32 T HN 0.867 nan 8.240 nan 0.000 0.528 33 Q N -0.145 119.647 119.800 -0.014 0.000 2.124 33 Q HA -0.184 4.155 4.340 -0.000 0.000 0.202 33 Q C 1.661 177.656 176.000 -0.008 0.000 0.977 33 Q CA 2.041 57.831 55.803 -0.022 0.000 0.850 33 Q CB -0.321 28.398 28.738 -0.032 0.000 0.901 33 Q HN 0.867 nan 8.270 nan 0.000 0.429 34 D N -0.143 120.256 120.400 -0.002 0.000 2.144 34 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 34 D C 1.398 177.710 176.300 0.019 0.000 0.978 34 D CA 1.295 55.298 54.000 0.005 0.000 0.833 34 D CB 0.134 40.936 40.800 0.004 0.000 0.961 34 D HN 0.365 nan 8.370 nan 0.000 0.470 35 E N -0.534 119.680 120.200 0.023 0.000 2.106 35 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 35 E C 1.994 178.632 176.600 0.064 0.000 0.984 35 E CA 0.413 56.834 56.400 0.036 0.000 0.806 35 E CB -0.074 29.644 29.700 0.030 0.000 0.750 35 E HN 0.232 nan 8.360 nan 0.000 0.458 36 L N 1.573 122.835 121.223 0.065 0.000 1.989 36 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 36 L C 2.402 179.367 176.870 0.157 0.000 1.071 36 L CA 1.899 56.808 54.840 0.115 0.000 0.749 36 L CB -0.401 41.677 42.059 0.032 0.000 0.890 36 L HN -0.063 nan 8.230 nan 0.000 0.431 37 R N -0.827 119.710 120.500 0.062 0.000 2.096 37 R HA -0.187 4.152 4.340 -0.000 0.000 0.240 37 R C 2.247 178.602 176.300 0.090 0.000 1.139 37 R CA 1.992 58.120 56.100 0.047 0.000 0.952 37 R CB -0.446 29.855 30.300 0.001 0.000 0.854 37 R HN 0.500 nan 8.270 nan 0.000 0.436 38 S N 1.038 116.780 115.700 0.070 0.000 2.359 38 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 38 S C 1.783 176.421 174.600 0.064 0.000 1.039 38 S CA 1.414 59.648 58.200 0.056 0.000 1.042 38 S CB -0.456 62.765 63.200 0.036 0.000 0.915 38 S HN 0.335 nan 8.310 nan 0.000 0.439 39 L N 0.852 122.119 121.223 0.074 0.000 1.990 39 L HA -0.082 4.258 4.340 -0.000 0.000 0.213 39 L C 1.877 178.703 176.870 -0.073 0.000 1.072 39 L CA 1.906 56.737 54.840 -0.015 0.000 0.755 39 L CB -0.837 41.205 42.059 -0.029 0.000 0.889 39 L HN 0.247 nan 8.230 nan 0.000 0.432 40 F N -0.779 119.185 119.950 0.023 0.000 2.325 40 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 40 F C 2.510 178.368 175.800 0.096 0.000 1.090 40 F CA 1.209 59.250 58.000 0.068 0.000 1.392 40 F CB -0.664 38.316 39.000 -0.033 0.000 1.053 40 F HN 0.029 nan 8.300 nan 0.000 0.521 41 S N -0.579 115.223 115.700 0.170 0.000 2.474 41 S HA -0.143 4.326 4.470 -0.000 0.000 0.235 41 S C 2.173 176.842 174.600 0.115 0.000 0.997 41 S CA 1.041 59.315 58.200 0.123 0.000 0.949 41 S CB -0.567 62.673 63.200 0.067 0.000 0.766 41 S HN 0.482 nan 8.310 nan 0.000 0.517 42 S N 1.486 117.234 115.700 0.079 0.000 2.474 42 S HA 0.038 4.508 4.470 -0.000 0.000 0.235 42 S C 1.546 176.180 174.600 0.056 0.000 0.997 42 S CA 0.491 58.716 58.200 0.043 0.000 0.949 42 S CB -0.397 62.802 63.200 -0.002 0.000 0.766 42 S HN 0.411 nan 8.310 nan 0.000 0.517 43 I N 1.248 121.886 120.570 0.112 0.000 2.867 43 I HA 0.362 4.532 4.170 -0.000 0.000 0.265 43 I C 1.442 177.628 176.117 0.114 0.000 1.162 43 I CA 0.863 62.217 61.300 0.089 0.000 1.471 43 I CB -1.443 36.599 38.000 0.071 0.000 1.123 43 I HN 0.561 nan 8.210 nan 0.000 0.440 44 G N 0.562 109.507 108.800 0.242 0.000 2.320 44 G HA2 0.132 4.092 3.960 -0.000 0.000 0.296 44 G HA3 0.132 4.092 3.960 -0.000 0.000 0.296 44 G C -1.297 173.781 174.900 0.297 0.000 1.306 44 G CA -0.835 44.398 45.100 0.222 0.000 0.836 44 G HN 0.084 nan 8.290 nan 0.000 0.517 45 E N -0.387 119.946 120.200 0.222 0.000 2.415 45 E HA 0.313 4.663 4.350 -0.000 0.000 0.260 45 E C -0.295 176.390 176.600 0.141 0.000 1.016 45 E CA 0.033 56.523 56.400 0.150 0.000 0.924 45 E CB 1.636 31.400 29.700 0.106 0.000 0.961 45 E HN 0.212 nan 8.360 nan 0.000 0.459 46 V N 4.503 124.413 119.914 -0.007 0.000 2.350 46 V HA 0.003 4.123 4.120 -0.000 0.000 0.276 46 V C 1.091 177.128 176.094 -0.095 0.000 1.028 46 V CA -0.147 62.040 62.300 -0.189 0.000 0.860 46 V CB 1.136 32.809 31.823 -0.250 0.000 0.990 46 V HN 0.741 nan 8.190 nan 0.000 0.453 47 E N 2.688 122.841 120.200 -0.078 0.000 2.031 47 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 47 E C 0.636 177.198 176.600 -0.062 0.000 0.994 47 E CA 1.448 57.822 56.400 -0.043 0.000 0.800 47 E CB 0.221 29.911 29.700 -0.017 0.000 0.752 47 E HN 0.787 nan 8.360 nan 0.000 0.447 48 S N -1.244 114.400 115.700 -0.094 0.000 2.570 48 S HA 0.732 5.202 4.470 -0.000 0.000 0.270 48 S C -1.194 173.332 174.600 -0.123 0.000 1.149 48 S CA -0.782 57.366 58.200 -0.086 0.000 0.837 48 S CB 2.379 65.543 63.200 -0.060 0.000 1.124 48 S HN 0.183 nan 8.310 nan 0.000 0.465 49 A N 1.044 123.802 122.820 -0.102 0.000 2.429 49 A HA 0.824 5.144 4.320 -0.000 0.000 0.289 49 A C -1.110 176.428 177.584 -0.076 0.000 1.043 49 A CA -0.681 51.282 52.037 -0.122 0.000 0.722 49 A CB 1.650 20.569 19.000 -0.135 0.000 1.243 49 A HN 0.806 nan 8.150 nan 0.000 0.415 50 K N 2.079 122.446 120.400 -0.054 0.000 2.463 50 K HA 0.635 4.955 4.320 -0.000 0.000 0.255 50 K C -1.576 174.991 176.600 -0.055 0.000 0.942 50 K CA -0.487 55.779 56.287 -0.035 0.000 0.814 50 K CB 1.330 33.828 32.500 -0.004 0.000 1.122 50 K HN 0.686 nan 8.250 nan 0.000 0.425 51 L N 5.570 126.740 121.223 -0.088 0.000 2.292 51 L HA 0.503 4.843 4.340 -0.000 0.000 0.284 51 L C -0.904 175.856 176.870 -0.184 0.000 1.065 51 L CA -0.378 54.379 54.840 -0.138 0.000 0.806 51 L CB 0.566 42.564 42.059 -0.101 0.000 1.175 51 L HN 0.600 nan 8.230 nan 0.000 0.431 52 I N 5.930 126.296 120.570 -0.339 0.000 2.337 52 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 52 I C 0.587 176.532 176.117 -0.286 0.000 1.046 52 I CA 0.143 61.208 61.300 -0.392 0.000 1.324 52 I CB 0.188 37.676 38.000 -0.852 0.000 1.409 52 I HN 0.669 nan 8.210 nan 0.000 0.494 53 R N 2.949 123.343 120.500 -0.177 0.000 2.782 53 R HA 0.332 4.672 4.340 -0.000 0.000 0.258 53 R C -0.662 175.568 176.300 -0.117 0.000 1.055 53 R CA -0.994 55.020 56.100 -0.143 0.000 1.065 53 R CB 1.413 31.661 30.300 -0.087 0.000 1.172 53 R HN 0.437 nan 8.270 nan 0.000 0.510 54 D N 1.190 121.513 120.400 -0.128 0.000 2.312 54 D HA 0.019 4.659 4.640 -0.000 0.000 0.252 54 D C 0.856 177.161 176.300 0.008 0.000 1.150 54 D CA -0.001 53.968 54.000 -0.051 0.000 0.870 54 D CB 1.141 41.926 40.800 -0.025 0.000 1.153 54 D HN 0.179 nan 8.370 nan 0.000 0.457 55 K N 2.761 123.169 120.400 0.013 0.000 2.044 55 K HA -0.096 4.224 4.320 -0.000 0.000 0.210 55 K C 1.308 177.925 176.600 0.028 0.000 1.049 55 K CA 1.210 57.506 56.287 0.015 0.000 0.927 55 K CB -0.147 32.361 32.500 0.014 0.000 0.713 55 K HN 0.402 nan 8.250 nan 0.000 0.443 56 V N -0.063 119.878 119.914 0.044 0.000 2.543 56 V HA 0.014 4.134 4.120 -0.000 0.000 0.232 56 V C 2.094 178.225 176.094 0.062 0.000 1.087 56 V CA 1.337 63.664 62.300 0.045 0.000 1.113 56 V CB -0.873 30.974 31.823 0.040 0.000 0.779 56 V HN 0.261 nan 8.190 nan 0.000 0.495 57 A N 0.330 123.206 122.820 0.095 0.000 2.272 57 A HA 0.131 4.451 4.320 -0.000 0.000 0.213 57 A C 1.965 179.651 177.584 0.169 0.000 1.183 57 A CA 1.147 53.248 52.037 0.107 0.000 0.719 57 A CB -1.399 17.650 19.000 0.080 0.000 0.771 57 A HN 1.451 nan 8.150 nan 0.000 0.484 58 G N -0.002 108.886 108.800 0.147 0.000 2.337 58 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.290 58 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.290 58 G C 0.148 175.132 174.900 0.139 0.000 1.003 58 G CA 0.844 46.005 45.100 0.102 0.000 0.825 58 G HN 1.387 nan 8.290 nan 0.000 0.509 59 H N -1.269 117.803 119.070 0.003 0.000 2.567 59 H HA 0.758 5.314 4.556 -0.000 0.000 0.345 59 H C 0.284 175.613 175.328 0.002 0.000 1.169 59 H CA -0.553 55.498 56.048 0.004 0.000 1.227 59 H CB 1.046 30.815 29.762 0.011 0.000 1.607 59 H HN 0.187 nan 8.280 nan 0.000 0.534 60 S N 0.579 116.212 115.700 -0.111 0.000 2.560 60 S HA 0.060 4.529 4.470 -0.000 0.000 0.284 60 S C 1.104 175.537 174.600 -0.279 0.000 1.327 60 S CA -0.616 57.486 58.200 -0.163 0.000 1.055 60 S CB -0.215 62.951 63.200 -0.056 0.000 0.868 60 S HN 0.571 nan 8.310 nan 0.000 0.506 61 L N 4.207 125.303 121.223 -0.212 0.000 2.611 61 L HA 0.294 4.634 4.340 -0.000 0.000 0.229 61 L C 1.719 178.635 176.870 0.076 0.000 1.137 61 L CA 0.298 55.087 54.840 -0.085 0.000 0.901 61 L CB -0.579 41.486 42.059 0.010 0.000 1.098 61 L HN 1.068 nan 8.230 nan 0.000 0.456 62 G N 0.269 109.077 108.800 0.014 0.000 2.160 62 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.244 62 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.244 62 G C -0.160 174.811 174.900 0.118 0.000 1.022 62 G CA 0.491 45.632 45.100 0.070 0.000 0.741 62 G HN 0.489 nan 8.290 nan 0.000 0.508 63 Y N -2.761 117.461 120.300 -0.130 0.000 2.656 63 Y HA 0.764 5.314 4.550 -0.000 0.000 0.334 63 Y C 0.105 175.871 175.900 -0.222 0.000 1.179 63 Y CA -1.117 56.854 58.100 -0.215 0.000 1.050 63 Y CB 0.862 39.148 38.460 -0.290 0.000 1.308 63 Y HN 1.024 nan 8.280 nan 0.000 0.456 64 G N 0.604 109.199 108.800 -0.342 0.000 2.660 64 G HA2 0.617 4.576 3.960 -0.000 0.000 0.290 64 G HA3 0.617 4.576 3.960 -0.000 0.000 0.290 64 G C -2.607 171.943 174.900 -0.583 0.000 1.432 64 G CA -1.063 43.807 45.100 -0.384 0.000 0.807 64 G HN 0.520 nan 8.290 nan 0.000 0.485 65 F N -0.168 119.673 119.950 -0.181 0.000 2.529 65 F HA 0.657 5.184 4.527 -0.000 0.000 0.320 65 F C -0.006 175.648 175.800 -0.244 0.000 1.118 65 F CA -0.798 57.105 58.000 -0.162 0.000 0.915 65 F CB 2.831 41.770 39.000 -0.101 0.000 1.161 65 F HN 0.266 nan 8.300 nan 0.000 0.445 66 V N 2.989 122.808 119.914 -0.157 0.000 2.588 66 V HA 0.394 4.514 4.120 -0.000 0.000 0.304 66 V C -0.898 175.104 176.094 -0.154 0.000 1.042 66 V CA -1.074 61.046 62.300 -0.300 0.000 0.877 66 V CB 2.114 33.504 31.823 -0.722 0.000 0.996 66 V HN 0.755 nan 8.190 nan 0.000 0.425 67 N N 3.429 122.038 118.700 -0.152 0.000 2.443 67 N HA 0.551 5.291 4.740 -0.000 0.000 0.269 67 N C -1.525 173.926 175.510 -0.099 0.000 0.985 67 N CA -0.603 52.425 53.050 -0.037 0.000 0.921 67 N CB 1.799 40.283 38.487 -0.005 0.000 1.195 67 N HN 0.545 nan 8.380 nan 0.000 0.492 68 Y N 0.687 121.019 120.300 0.054 0.000 2.307 68 Y HA 0.084 4.634 4.550 -0.000 0.000 0.324 68 Y C 1.598 177.528 175.900 0.050 0.000 1.238 68 Y CA -0.632 57.505 58.100 0.062 0.000 1.280 68 Y CB 1.000 39.510 38.460 0.083 0.000 1.248 68 Y HN 0.271 nan 8.280 nan 0.000 0.508 69 V N 0.091 120.138 119.914 0.221 0.000 2.343 69 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 69 V C 0.844 177.017 176.094 0.132 0.000 1.051 69 V CA 2.048 64.430 62.300 0.137 0.000 1.036 69 V CB -0.717 31.169 31.823 0.105 0.000 0.654 69 V HN 0.892 nan 8.190 nan 0.000 0.451 70 T N -3.300 111.347 114.554 0.155 0.000 2.887 70 T HA 0.702 5.051 4.350 -0.000 0.000 0.288 70 T C 0.752 175.500 174.700 0.080 0.000 1.021 70 T CA -0.102 62.053 62.100 0.092 0.000 1.000 70 T CB 2.145 71.048 68.868 0.058 0.000 1.034 70 T HN 0.112 nan 8.240 nan 0.000 0.467 71 A N 2.096 124.953 122.820 0.062 0.000 1.933 71 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 71 A C 2.216 179.820 177.584 0.032 0.000 1.175 71 A CA 1.869 53.944 52.037 0.063 0.000 0.628 71 A CB -0.865 18.160 19.000 0.042 0.000 0.814 71 A HN 0.863 nan 8.150 nan 0.000 0.444 72 K N 0.271 120.674 120.400 0.005 0.000 2.103 72 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 72 K C 1.286 177.833 176.600 -0.088 0.000 1.048 72 K CA 1.878 58.153 56.287 -0.020 0.000 0.930 72 K CB -0.263 32.228 32.500 -0.014 0.000 0.716 72 K HN 0.436 nan 8.250 nan 0.000 0.444 73 D N -0.225 120.085 120.400 -0.149 0.000 2.144 73 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 73 D C 1.717 177.597 176.300 -0.699 0.000 0.978 73 D CA 1.349 55.126 54.000 -0.372 0.000 0.833 73 D CB -0.260 40.336 40.800 -0.341 0.000 0.961 73 D HN 0.321 nan 8.370 nan 0.000 0.470 74 A N 1.019 123.538 122.820 -0.502 0.000 1.902 74 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 74 A C 2.126 179.632 177.584 -0.130 0.000 1.181 74 A CA 1.806 53.675 52.037 -0.281 0.000 0.623 74 A CB -0.607 18.488 19.000 0.158 0.000 0.818 74 A HN 0.289 nan 8.150 nan 0.000 0.443 75 E N -0.325 119.863 120.200 -0.019 0.000 2.058 75 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 75 E C 2.252 178.814 176.600 -0.063 0.000 0.997 75 E CA 1.431 57.845 56.400 0.023 0.000 0.801 75 E CB -0.171 29.576 29.700 0.077 0.000 0.746 75 E HN 0.579 nan 8.360 nan 0.000 0.450 76 R N -0.182 120.252 120.500 -0.110 0.000 2.092 76 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 76 R C 2.254 178.483 176.300 -0.117 0.000 1.119 76 R CA 1.200 57.235 56.100 -0.108 0.000 0.970 76 R CB -0.249 29.980 30.300 -0.119 0.000 0.864 76 R HN 0.250 nan 8.270 nan 0.000 0.440 77 A N 0.915 123.636 122.820 -0.165 0.000 1.902 77 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 77 A C 2.091 179.660 177.584 -0.025 0.000 1.181 77 A CA 1.334 53.335 52.037 -0.059 0.000 0.623 77 A CB -0.487 18.598 19.000 0.140 0.000 0.818 77 A HN 0.326 nan 8.150 nan 0.000 0.443 78 I N 0.152 120.689 120.570 -0.055 0.000 2.127 78 I HA -0.349 3.821 4.170 -0.000 0.000 0.241 78 I C 2.206 178.290 176.117 -0.055 0.000 1.075 78 I CA 2.011 63.267 61.300 -0.075 0.000 1.334 78 I CB -0.604 37.284 38.000 -0.188 0.000 1.040 78 I HN 0.448 nan 8.210 nan 0.000 0.405 79 N N -0.519 118.147 118.700 -0.056 0.000 2.223 79 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 79 N C 1.542 177.026 175.510 -0.043 0.000 1.016 79 N CA 1.665 54.692 53.050 -0.040 0.000 0.863 79 N CB -0.061 38.407 38.487 -0.031 0.000 0.983 79 N HN 0.347 nan 8.380 nan 0.000 0.429 80 T N 0.188 114.707 114.554 -0.057 0.000 2.939 80 T HA 0.150 4.500 4.350 -0.000 0.000 0.254 80 T C 1.717 176.369 174.700 -0.079 0.000 1.041 80 T CA 0.609 62.669 62.100 -0.067 0.000 1.142 80 T CB 0.155 68.975 68.868 -0.080 0.000 0.874 80 T HN 0.099 nan 8.240 nan 0.000 0.452 81 L N 0.370 121.537 121.223 -0.095 0.000 2.609 81 L HA 0.332 4.672 4.340 -0.000 0.000 0.230 81 L C 0.690 177.534 176.870 -0.043 0.000 1.087 81 L CA -0.316 54.452 54.840 -0.120 0.000 0.874 81 L CB -0.199 41.682 42.059 -0.296 0.000 1.114 81 L HN 0.091 nan 8.230 nan 0.000 0.488 82 N N 1.149 119.840 118.700 -0.014 0.000 2.447 82 N HA 0.192 4.932 4.740 -0.000 0.000 0.263 82 N C 1.077 176.591 175.510 0.007 0.000 1.226 82 N CA 1.434 54.492 53.050 0.012 0.000 0.906 82 N CB 0.734 39.222 38.487 0.001 0.000 1.060 82 N HN 0.314 nan 8.380 nan 0.000 0.468 83 G N 2.102 110.917 108.800 0.024 0.000 2.175 83 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.244 83 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.244 83 G C 0.009 174.913 174.900 0.006 0.000 0.982 83 G CA 0.222 45.331 45.100 0.015 0.000 0.641 83 G HN 0.705 nan 8.290 nan 0.000 0.527 84 L N 1.580 122.803 121.223 0.000 0.000 2.499 84 L HA 0.588 4.928 4.340 -0.000 0.000 0.273 84 L C 0.885 177.758 176.870 0.005 0.000 1.195 84 L CA -0.208 54.625 54.840 -0.011 0.000 0.882 84 L CB 0.470 42.508 42.059 -0.035 0.000 1.133 84 L HN 0.317 nan 8.230 nan 0.000 0.483 85 R N 5.604 126.104 120.500 -0.001 0.000 2.234 85 R HA 0.508 4.847 4.340 -0.000 0.000 0.324 85 R C -1.471 174.834 176.300 0.008 0.000 1.054 85 R CA -0.386 55.717 56.100 0.005 0.000 0.912 85 R CB 0.327 30.625 30.300 -0.002 0.000 1.030 85 R HN 0.787 nan 8.270 nan 0.000 0.455 86 L N 6.322 127.557 121.223 0.021 0.000 2.342 86 L HA 0.254 4.594 4.340 -0.000 0.000 0.276 86 L C 0.372 177.258 176.870 0.026 0.000 0.997 86 L CA -0.583 54.271 54.840 0.024 0.000 0.838 86 L CB 1.619 43.701 42.059 0.037 0.000 1.224 86 L HN 0.976 nan 8.230 nan 0.000 0.416 87 Q N 1.127 120.938 119.800 0.018 0.000 2.095 87 Q HA -0.368 3.972 4.340 -0.000 0.000 0.396 87 Q C 1.226 177.234 176.000 0.012 0.000 0.650 87 Q CA 2.279 58.092 55.803 0.016 0.000 0.949 87 Q CB -1.029 27.723 28.738 0.022 0.000 2.635 87 Q HN 0.845 nan 8.270 nan 0.000 0.845 88 S N -0.039 115.670 115.700 0.015 0.000 2.556 88 S HA 0.217 4.687 4.470 -0.000 0.000 0.216 88 S C 0.114 174.713 174.600 -0.002 0.000 0.970 88 S CA -0.078 58.126 58.200 0.005 0.000 0.912 88 S CB 0.533 63.736 63.200 0.006 0.000 0.790 88 S HN 0.190 nan 8.310 nan 0.000 0.504 89 K N 1.712 122.119 120.400 0.012 0.000 2.328 89 K HA 0.455 4.775 4.320 -0.000 0.000 0.246 89 K C -0.974 175.635 176.600 0.014 0.000 0.955 89 K CA -0.371 55.917 56.287 0.001 0.000 0.817 89 K CB 1.626 34.154 32.500 0.046 0.000 1.208 89 K HN 0.035 nan 8.250 nan 0.000 0.432 90 T N 2.878 117.426 114.554 -0.009 0.000 2.728 90 T HA 0.313 4.663 4.350 -0.000 0.000 0.296 90 T C 0.829 175.585 174.700 0.093 0.000 0.940 90 T CA -0.593 61.517 62.100 0.017 0.000 1.013 90 T CB -0.263 68.594 68.868 -0.018 0.000 0.912 90 T HN 0.474 nan 8.240 nan 0.000 0.484 91 I N 0.360 120.999 120.570 0.115 0.000 2.720 91 I HA 0.530 4.700 4.170 -0.000 0.000 0.287 91 I C -0.077 176.143 176.117 0.171 0.000 1.090 91 I CA -0.703 60.706 61.300 0.181 0.000 1.384 91 I CB 0.682 38.764 38.000 0.137 0.000 1.420 91 I HN 0.098 nan 8.210 nan 0.000 0.575 92 K N 5.077 125.592 120.400 0.191 0.000 2.292 92 K HA 0.605 4.925 4.320 -0.000 0.000 0.257 92 K C -1.191 175.440 176.600 0.051 0.000 0.940 92 K CA -0.733 55.626 56.287 0.119 0.000 0.811 92 K CB 2.304 34.895 32.500 0.152 0.000 1.120 92 K HN 0.566 nan 8.250 nan 0.000 0.428 93 V N 2.234 122.174 119.914 0.044 0.000 2.444 93 V HA 0.522 4.642 4.120 -0.000 0.000 0.294 93 V C -0.377 175.692 176.094 -0.042 0.000 1.022 93 V CA -0.603 61.719 62.300 0.037 0.000 0.850 93 V CB 1.629 33.536 31.823 0.140 0.000 0.992 93 V HN 0.962 nan 8.190 nan 0.000 0.426 94 S N 3.375 119.027 115.700 -0.082 0.000 2.638 94 S HA 0.733 5.202 4.470 -0.000 0.000 0.274 94 S C -1.195 173.329 174.600 -0.127 0.000 1.157 94 S CA -0.917 57.202 58.200 -0.134 0.000 0.826 94 S CB 1.095 64.271 63.200 -0.040 0.000 1.139 94 S HN 0.335 nan 8.310 nan 0.000 0.474 95 Y N 0.748 121.078 120.300 0.048 0.000 2.597 95 Y HA 0.413 4.962 4.550 -0.000 0.000 0.336 95 Y C 1.459 177.395 175.900 0.061 0.000 1.216 95 Y CA 0.339 58.473 58.100 0.057 0.000 1.463 95 Y CB 0.438 38.927 38.460 0.049 0.000 1.303 95 Y HN 0.961 nan 8.280 nan 0.000 0.576 96 A N 3.742 126.722 122.820 0.267 0.000 2.345 96 A HA 0.237 4.557 4.320 -0.000 0.000 0.225 96 A C 0.401 178.090 177.584 0.175 0.000 1.243 96 A CA -0.198 51.972 52.037 0.222 0.000 0.875 96 A CB 0.004 19.185 19.000 0.302 0.000 0.929 96 A HN 0.535 nan 8.150 nan 0.000 0.502 97 R N 0.634 121.228 120.500 0.156 0.000 2.513 97 R HA 0.295 4.635 4.340 -0.000 0.000 0.283 97 R C -3.225 173.106 176.300 0.052 0.000 1.535 97 R CA -1.920 54.229 56.100 0.081 0.000 1.315 97 R CB 0.023 30.352 30.300 0.049 0.000 1.163 97 R HN 0.002 nan 8.270 nan 0.000 0.573 98 P HA -0.069 nan 4.420 nan 0.000 0.253 98 P C -0.094 177.204 177.300 -0.004 0.000 1.159 98 P CA 0.950 64.072 63.100 0.037 0.000 0.779 98 P CB 0.435 32.158 31.700 0.038 0.000 0.745 99 S N 0.000 115.675 115.700 -0.042 0.000 2.498 99 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 99 S CA 0.000 58.154 58.200 -0.076 0.000 1.107 99 S CB 0.000 63.149 63.200 -0.085 0.000 0.593 99 S HN 0.000 nan 8.310 nan 0.000 0.517