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 1rki_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKHIIIKTI PKKEEIISRD LcDcIYYYDN SVIcKPIGPS KVYVSTSLEN DATA SEQUENCE LEKcLQLHYF KKLVKNIEIF DEVHNSKPNC DKCLIVEIGG VYFVRRVNGV DATA SEQUENCE P 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 K N 4.161 124.526 120.400 -0.058 0.000 2.298 2 K HA 0.440 4.786 4.320 0.043 0.000 0.280 2 K C -0.642 175.864 176.600 -0.157 0.000 1.032 2 K CA -0.596 55.621 56.287 -0.117 0.000 0.958 2 K CB 0.854 33.272 32.500 -0.137 0.000 0.978 2 K HN 0.480 nan 8.250 nan 0.000 0.472 3 K N 1.464 121.743 120.400 -0.202 0.000 2.313 3 K HA 0.378 4.723 4.320 0.043 0.000 0.235 3 K C -0.371 176.010 176.600 -0.365 0.000 1.035 3 K CA -0.811 55.373 56.287 -0.171 0.000 0.868 3 K CB 1.396 33.879 32.500 -0.029 0.000 1.232 3 K HN 0.587 nan 8.250 nan 0.000 0.459 4 H N 1.082 120.300 119.070 0.246 0.000 2.792 4 H HA 0.381 4.962 4.556 0.042 0.000 0.298 4 H C -0.550 175.070 175.328 0.486 0.000 1.042 4 H CA -0.495 55.822 56.048 0.449 0.000 1.300 4 H CB 0.455 30.538 29.762 0.536 0.000 1.431 4 H HN 0.289 nan 8.280 nan 0.000 0.496 5 I N 4.097 124.881 120.570 0.357 0.000 2.377 5 I HA 0.253 4.448 4.170 0.043 0.000 0.293 5 I C 0.321 176.579 176.117 0.235 0.000 0.987 5 I CA -0.424 61.016 61.300 0.233 0.000 1.185 5 I CB 1.894 39.924 38.000 0.051 0.000 1.341 5 I HN 0.345 nan 8.210 nan 0.000 0.455 6 I N 6.918 127.602 120.570 0.190 0.000 2.321 6 I HA 0.383 4.579 4.170 0.043 0.000 0.291 6 I C -0.379 175.764 176.117 0.043 0.000 0.998 6 I CA -0.409 60.933 61.300 0.069 0.000 1.227 6 I CB 0.912 38.894 38.000 -0.029 0.000 1.368 6 I HN 0.362 nan 8.210 nan 0.000 0.466 7 I N 6.227 126.813 120.570 0.028 0.000 2.331 7 I HA 0.218 4.414 4.170 0.043 0.000 0.292 7 I C 0.115 176.238 176.117 0.011 0.000 0.998 7 I CA -0.736 60.571 61.300 0.012 0.000 1.267 7 I CB 1.284 39.288 38.000 0.007 0.000 1.386 7 I HN 0.439 nan 8.210 nan 0.000 0.476 8 K N 5.862 126.265 120.400 0.005 0.000 2.276 8 K HA 0.340 4.685 4.320 0.043 0.000 0.285 8 K C -0.129 176.474 176.600 0.005 0.000 1.062 8 K CA -0.257 56.032 56.287 0.003 0.000 0.918 8 K CB 0.789 33.288 32.500 -0.002 0.000 1.055 8 K HN 0.731 nan 8.250 nan 0.000 0.477 9 T N 1.509 116.067 114.554 0.008 0.000 2.938 9 T HA 0.504 4.880 4.350 0.043 0.000 0.285 9 T C 0.749 175.448 174.700 -0.002 0.000 1.028 9 T CA -1.049 61.055 62.100 0.007 0.000 1.005 9 T CB 0.373 69.253 68.868 0.020 0.000 1.157 9 T HN 0.602 nan 8.240 nan 0.000 0.550 10 I N -1.115 119.449 120.570 -0.012 0.000 2.836 10 I HA 0.437 4.633 4.170 0.043 0.000 0.285 10 I C -2.647 173.466 176.117 -0.007 0.000 1.174 10 I CA -2.323 58.968 61.300 -0.015 0.000 1.405 10 I CB -0.280 37.703 38.000 -0.029 0.000 1.385 10 I HN 0.331 nan 8.210 nan 0.000 0.594 11 P HA 0.053 nan 4.420 nan 0.000 0.267 11 P C -0.449 176.851 177.300 0.001 0.000 1.200 11 P CA 0.137 63.236 63.100 -0.002 0.000 0.772 11 P CB 0.339 32.038 31.700 -0.003 0.000 0.855 12 K N 0.300 120.704 120.400 0.007 0.000 3.583 12 K HA -0.146 4.200 4.320 0.043 0.000 0.287 12 K C 0.388 176.997 176.600 0.016 0.000 1.269 12 K CA 1.194 57.488 56.287 0.010 0.000 0.998 12 K CB -1.639 30.865 32.500 0.007 0.000 1.284 12 K HN 0.514 nan 8.250 nan 0.000 0.472 13 K N 1.175 121.585 120.400 0.017 0.000 2.440 13 K HA 0.148 4.493 4.320 0.043 0.000 0.206 13 K C 1.062 177.691 176.600 0.047 0.000 1.025 13 K CA 0.085 56.388 56.287 0.027 0.000 1.135 13 K CB 0.676 33.181 32.500 0.008 0.000 0.856 13 K HN 0.225 nan 8.250 nan 0.000 0.502 14 E N 1.539 121.766 120.200 0.044 0.000 2.038 14 E HA -0.219 4.156 4.350 0.043 0.000 0.195 14 E C 1.845 178.488 176.600 0.073 0.000 1.000 14 E CA 1.392 57.825 56.400 0.056 0.000 0.803 14 E CB -0.009 29.718 29.700 0.045 0.000 0.750 14 E HN 0.386 nan 8.360 nan 0.000 0.448 15 E N 0.500 120.738 120.200 0.065 0.000 2.058 15 E HA -0.222 4.154 4.350 0.043 0.000 0.194 15 E C 2.158 178.811 176.600 0.089 0.000 0.997 15 E CA 1.145 57.587 56.400 0.070 0.000 0.801 15 E CB -0.160 29.573 29.700 0.055 0.000 0.746 15 E HN 0.323 nan 8.360 nan 0.000 0.450 16 I N 0.520 121.147 120.570 0.094 0.000 2.252 16 I HA -0.255 3.941 4.170 0.043 0.000 0.245 16 I C 2.198 178.429 176.117 0.191 0.000 1.102 16 I CA 0.979 62.355 61.300 0.127 0.000 1.385 16 I CB 0.013 38.088 38.000 0.124 0.000 1.064 16 I HN 0.199 nan 8.210 nan 0.000 0.414 17 I N -0.230 120.453 120.570 0.189 0.000 2.226 17 I HA -0.311 3.884 4.170 0.043 0.000 0.245 17 I C 2.704 178.968 176.117 0.245 0.000 1.100 17 I CA 1.453 62.917 61.300 0.275 0.000 1.374 17 I CB -0.434 37.686 38.000 0.201 0.000 1.057 17 I HN 0.244 nan 8.210 nan 0.000 0.413 18 S N 0.691 116.483 115.700 0.154 0.000 2.356 18 S HA -0.243 4.253 4.470 0.043 0.000 0.223 18 S C 2.286 176.959 174.600 0.122 0.000 1.032 18 S CA 1.598 59.868 58.200 0.115 0.000 1.005 18 S CB -0.249 63.009 63.200 0.097 0.000 0.867 18 S HN 0.361 nan 8.310 nan 0.000 0.449 19 R N 0.402 120.979 120.500 0.127 0.000 2.073 19 R HA -0.105 4.260 4.340 0.043 0.000 0.234 19 R C 1.470 177.853 176.300 0.138 0.000 1.134 19 R CA 2.071 58.237 56.100 0.110 0.000 0.952 19 R CB -0.456 29.897 30.300 0.088 0.000 0.850 19 R HN 0.365 nan 8.270 nan 0.000 0.433 20 D N 0.493 121.022 120.400 0.215 0.000 2.149 20 D HA -0.118 4.548 4.640 0.043 0.000 0.201 20 D C 1.838 178.375 176.300 0.395 0.000 0.972 20 D CA 0.573 54.745 54.000 0.287 0.000 0.835 20 D CB -0.115 40.870 40.800 0.307 0.000 0.966 20 D HN 0.163 nan 8.370 nan 0.000 0.476 21 L N 0.577 121.980 121.223 0.299 0.000 2.093 21 L HA -0.091 4.274 4.340 0.043 0.000 0.208 21 L C 2.302 179.191 176.870 0.033 0.000 1.085 21 L CA 1.189 56.017 54.840 -0.020 0.000 0.755 21 L CB -0.616 41.358 42.059 -0.142 0.000 0.904 21 L HN 0.075 nan 8.230 nan 0.000 0.435 22 c N -0.377 118.269 118.600 0.076 0.000 2.425 22 c HA -0.133 4.462 4.570 0.043 0.000 0.277 22 c C 2.319 176.490 174.090 0.135 0.000 1.280 22 c CA 0.825 57.208 56.329 0.089 0.000 1.744 22 c CB -0.854 41.704 42.510 0.081 0.000 1.989 22 c HN 0.556 nan 8.230 nan 0.000 0.491 23 D N -0.936 119.537 120.400 0.122 0.000 2.224 23 D HA -0.099 4.567 4.640 0.043 0.000 0.205 23 D C 2.050 178.436 176.300 0.144 0.000 0.965 23 D CA 0.885 54.950 54.000 0.109 0.000 0.852 23 D CB -0.458 40.379 40.800 0.061 0.000 0.947 23 D HN 0.555 nan 8.370 nan 0.000 0.494 24 c N 0.077 118.779 118.600 0.170 0.000 2.486 24 c HA 0.090 4.686 4.570 0.043 0.000 0.279 24 c C 2.636 176.853 174.090 0.213 0.000 1.302 24 c CA 0.018 56.460 56.329 0.188 0.000 1.720 24 c CB -0.985 41.666 42.510 0.235 0.000 2.030 24 c HN 0.198 nan 8.230 nan 0.000 0.490 25 I N -0.323 120.358 120.570 0.186 0.000 2.617 25 I HA -0.092 4.104 4.170 0.043 0.000 0.256 25 I C 2.272 178.504 176.117 0.191 0.000 1.167 25 I CA 1.108 62.544 61.300 0.226 0.000 1.469 25 I CB -0.638 37.420 38.000 0.098 0.000 1.098 25 I HN 0.418 nan 8.210 nan 0.000 0.436 26 Y N 1.186 121.530 120.300 0.073 0.000 2.102 26 Y HA -0.438 4.138 4.550 0.044 0.000 0.280 26 Y C 2.609 178.517 175.900 0.014 0.000 1.178 26 Y CA 2.184 60.307 58.100 0.039 0.000 1.146 26 Y CB -0.635 37.845 38.460 0.032 0.000 0.968 26 Y HN 0.237 nan 8.280 nan 0.000 0.504 27 Y N -0.422 119.863 120.300 -0.024 0.000 2.139 27 Y HA -0.394 4.181 4.550 0.042 0.000 0.282 27 Y C 1.821 177.525 175.900 -0.326 0.000 1.179 27 Y CA 2.292 60.256 58.100 -0.227 0.000 1.161 27 Y CB -1.014 37.200 38.460 -0.409 0.000 0.970 27 Y HN 0.318 nan 8.280 nan 0.000 0.511 28 Y N -1.142 119.083 120.300 -0.125 0.000 2.420 28 Y HA 0.060 4.634 4.550 0.040 0.000 0.292 28 Y C 0.352 176.118 175.900 -0.223 0.000 1.119 28 Y CA 0.680 58.662 58.100 -0.197 0.000 1.229 28 Y CB 0.420 38.855 38.460 -0.042 0.000 1.026 28 Y HN 0.018 nan 8.280 nan 0.000 0.554 29 D N -1.011 119.328 120.400 -0.102 0.000 2.319 29 D HA 0.119 4.785 4.640 0.043 0.000 0.237 29 D C -0.749 175.362 176.300 -0.314 0.000 1.353 29 D CA -0.339 53.563 54.000 -0.163 0.000 0.992 29 D CB -0.089 40.667 40.800 -0.072 0.000 1.368 29 D HN 0.108 nan 8.370 nan 0.000 0.564 30 N N 0.594 119.007 118.700 -0.477 0.000 2.520 30 N HA -0.070 4.696 4.740 0.043 0.000 0.185 30 N C 0.832 176.189 175.510 -0.255 0.000 1.068 30 N CA 0.302 52.894 53.050 -0.762 0.000 0.911 30 N CB 0.314 38.438 38.487 -0.606 0.000 0.961 30 N HN 0.114 nan 8.380 nan 0.000 0.446 31 S N 0.361 115.975 115.700 -0.143 0.000 2.575 31 S HA 0.067 4.563 4.470 0.043 0.000 0.215 31 S C 0.560 175.149 174.600 -0.018 0.000 0.966 31 S CA -0.295 57.879 58.200 -0.044 0.000 0.911 31 S CB 0.236 63.410 63.200 -0.044 0.000 0.780 31 S HN 0.149 nan 8.310 nan 0.000 0.514 32 V N 2.471 122.371 119.914 -0.024 0.000 2.872 32 V HA 0.222 4.367 4.120 0.043 0.000 0.307 32 V C -0.401 175.699 176.094 0.011 0.000 1.072 32 V CA 0.372 62.662 62.300 -0.018 0.000 1.148 32 V CB 0.475 32.295 31.823 -0.004 0.000 0.954 32 V HN 0.301 nan 8.190 nan 0.000 0.490 33 I N 5.796 126.347 120.570 -0.031 0.000 2.498 33 I HA 0.478 4.673 4.170 0.043 0.000 0.290 33 I C -0.719 175.349 176.117 -0.081 0.000 1.032 33 I CA -0.438 60.858 61.300 -0.006 0.000 1.073 33 I CB 1.748 39.774 38.000 0.044 0.000 1.251 33 I HN 0.621 nan 8.210 nan 0.000 0.426 34 c N 4.829 123.427 118.600 -0.004 0.000 2.712 34 c HA 0.767 5.363 4.570 0.043 0.000 0.308 34 c C -0.666 173.485 174.090 0.101 0.000 1.201 34 c CA -1.011 55.315 56.329 -0.005 0.000 1.554 34 c CB 1.654 44.167 42.510 0.005 0.000 2.117 34 c HN 0.829 nan 8.230 nan 0.000 0.480 35 K N 0.802 121.302 120.400 0.167 0.000 2.551 35 K HA 0.664 5.010 4.320 0.043 0.000 0.269 35 K C -3.387 173.309 176.600 0.160 0.000 0.949 35 K CA -1.365 55.025 56.287 0.170 0.000 0.849 35 K CB 1.597 34.213 32.500 0.193 0.000 1.411 35 K HN 0.317 nan 8.250 nan 0.000 0.432 36 P HA 0.167 nan 4.420 nan 0.000 0.276 36 P C -0.402 176.951 177.300 0.088 0.000 1.230 36 P CA -0.266 62.890 63.100 0.093 0.000 0.776 36 P CB 0.990 32.732 31.700 0.070 0.000 0.888 37 I N 1.023 121.637 120.570 0.074 0.000 4.456 37 I HA 0.398 4.594 4.170 0.043 0.000 0.329 37 I C 0.616 176.742 176.117 0.015 0.000 1.313 37 I CA 0.343 61.675 61.300 0.053 0.000 1.205 37 I CB 0.652 38.698 38.000 0.077 0.000 1.179 37 I HN 0.567 nan 8.210 nan 0.000 0.419 38 G N 0.022 108.828 108.800 0.010 0.000 2.488 38 G HA2 0.359 4.345 3.960 0.043 0.000 0.301 38 G HA3 0.359 4.345 3.960 0.043 0.000 0.301 38 G C -3.082 171.819 174.900 0.003 0.000 1.339 38 G CA -0.803 44.296 45.100 -0.002 0.000 0.803 38 G HN -0.297 nan 8.290 nan 0.000 0.482 39 P HA 0.293 nan 4.420 nan 0.000 0.262 39 P C 0.370 177.670 177.300 0.001 0.000 1.199 39 P CA 0.787 63.888 63.100 0.002 0.000 0.763 39 P CB 1.075 32.775 31.700 -0.001 0.000 0.790 40 S N 0.665 116.369 115.700 0.006 0.000 3.476 40 S HA -0.157 4.339 4.470 0.043 0.000 0.309 40 S C 0.127 174.731 174.600 0.006 0.000 1.222 40 S CA 1.122 59.325 58.200 0.006 0.000 0.922 40 S CB -1.223 61.978 63.200 0.001 0.000 1.023 40 S HN 0.545 nan 8.310 nan 0.000 0.591 41 K N 0.493 120.898 120.400 0.009 0.000 2.482 41 K HA 0.664 5.010 4.320 0.043 0.000 0.251 41 K C -0.631 175.988 176.600 0.032 0.000 0.936 41 K CA -0.522 55.770 56.287 0.008 0.000 0.791 41 K CB 2.211 34.699 32.500 -0.020 0.000 1.213 41 K HN 0.044 nan 8.250 nan 0.000 0.428 42 V N 2.911 122.853 119.914 0.046 0.000 2.540 42 V HA 0.280 4.426 4.120 0.043 0.000 0.302 42 V C -1.048 175.120 176.094 0.124 0.000 1.035 42 V CA -1.030 61.320 62.300 0.083 0.000 0.873 42 V CB 1.625 33.489 31.823 0.068 0.000 0.992 42 V HN 0.672 nan 8.190 nan 0.000 0.428 43 Y N 5.045 125.367 120.300 0.037 0.000 2.327 43 Y HA 0.695 5.269 4.550 0.041 0.000 0.336 43 Y C -0.526 175.427 175.900 0.089 0.000 1.035 43 Y CA -0.608 57.541 58.100 0.082 0.000 1.165 43 Y CB 1.437 39.998 38.460 0.167 0.000 1.181 43 Y HN 0.378 nan 8.280 nan 0.000 0.494 44 V N 5.103 124.743 119.914 -0.457 0.000 2.709 44 V HA 0.405 4.550 4.120 0.043 0.000 0.308 44 V C -0.780 174.924 176.094 -0.650 0.000 1.062 44 V CA -0.937 61.048 62.300 -0.526 0.000 0.901 44 V CB 1.927 33.616 31.823 -0.224 0.000 1.003 44 V HN 0.754 nan 8.190 nan 0.000 0.425 45 S N 2.768 118.123 115.700 -0.575 0.000 2.566 45 S HA 0.782 5.277 4.470 0.043 0.000 0.324 45 S C -0.492 173.975 174.600 -0.221 0.000 1.081 45 S CA -0.114 57.869 58.200 -0.363 0.000 1.105 45 S CB 0.841 63.902 63.200 -0.231 0.000 0.981 45 S HN 1.033 nan 8.310 nan 0.000 0.464 46 T N 1.896 116.335 114.554 -0.191 0.000 2.677 46 T HA 0.462 4.837 4.350 0.043 0.000 0.305 46 T C -0.721 173.906 174.700 -0.122 0.000 1.569 46 T CA -0.251 61.769 62.100 -0.132 0.000 0.984 46 T CB 1.028 69.836 68.868 -0.100 0.000 1.629 46 T HN 0.774 nan 8.240 nan 0.000 0.494 47 S N 1.327 116.969 115.700 -0.097 0.000 2.579 47 S HA 0.240 4.736 4.470 0.043 0.000 0.275 47 S C 1.379 175.926 174.600 -0.089 0.000 1.345 47 S CA -0.370 57.779 58.200 -0.085 0.000 1.031 47 S CB 0.706 63.861 63.200 -0.075 0.000 0.892 47 S HN 0.681 nan 8.310 nan 0.000 0.529 48 L N 2.551 123.727 121.223 -0.078 0.000 2.093 48 L HA -0.034 4.332 4.340 0.043 0.000 0.208 48 L C 2.484 179.298 176.870 -0.093 0.000 1.085 48 L CA 2.273 57.066 54.840 -0.078 0.000 0.755 48 L CB -1.236 40.786 42.059 -0.061 0.000 0.904 48 L HN 0.977 nan 8.230 nan 0.000 0.435 49 E N -1.380 118.761 120.200 -0.098 0.000 2.077 49 E HA -0.230 4.145 4.350 0.043 0.000 0.193 49 E C 1.719 178.207 176.600 -0.186 0.000 0.989 49 E CA 1.420 57.747 56.400 -0.123 0.000 0.800 49 E CB -0.590 29.042 29.700 -0.113 0.000 0.746 49 E HN 0.462 nan 8.360 nan 0.000 0.452 50 N N 0.814 119.404 118.700 -0.183 0.000 2.142 50 N HA -0.118 4.647 4.740 0.043 0.000 0.186 50 N C 1.841 177.245 175.510 -0.176 0.000 1.023 50 N CA 0.819 53.732 53.050 -0.229 0.000 0.852 50 N CB -0.356 38.067 38.487 -0.107 0.000 0.998 50 N HN 0.155 nan 8.380 nan 0.000 0.424 51 L N 1.981 123.124 121.223 -0.132 0.000 2.012 51 L HA -0.197 4.169 4.340 0.043 0.000 0.210 51 L C 2.134 178.925 176.870 -0.133 0.000 1.073 51 L CA 1.904 56.667 54.840 -0.129 0.000 0.748 51 L CB -0.858 41.133 42.059 -0.114 0.000 0.891 51 L HN 0.233 nan 8.230 nan 0.000 0.431 52 E N -0.610 119.517 120.200 -0.121 0.000 2.150 52 E HA -0.234 4.141 4.350 0.043 0.000 0.193 52 E C 1.988 178.532 176.600 -0.094 0.000 0.985 52 E CA 1.532 57.875 56.400 -0.094 0.000 0.814 52 E CB -0.608 29.044 29.700 -0.080 0.000 0.752 52 E HN 0.457 nan 8.360 nan 0.000 0.466 53 K N -0.100 120.205 120.400 -0.158 0.000 2.103 53 K HA -0.088 4.257 4.320 0.043 0.000 0.207 53 K C 2.006 178.594 176.600 -0.020 0.000 1.048 53 K CA 1.512 57.705 56.287 -0.156 0.000 0.930 53 K CB -0.279 31.948 32.500 -0.454 0.000 0.716 53 K HN 0.251 nan 8.250 nan 0.000 0.444 54 c N 0.312 118.893 118.600 -0.031 0.000 2.505 54 c HA 0.098 4.693 4.570 0.043 0.000 0.279 54 c C 2.338 176.417 174.090 -0.019 0.000 1.316 54 c CA 0.061 56.392 56.329 0.003 0.000 1.720 54 c CB -0.526 41.907 42.510 -0.127 0.000 2.050 54 c HN 0.418 nan 8.230 nan 0.000 0.493 55 L N 1.580 122.746 121.223 -0.094 0.000 2.265 55 L HA -0.174 4.191 4.340 0.043 0.000 0.215 55 L C 2.872 179.800 176.870 0.097 0.000 1.117 55 L CA 1.348 56.179 54.840 -0.015 0.000 0.782 55 L CB -0.698 41.327 42.059 -0.056 0.000 0.914 55 L HN 0.579 nan 8.230 nan 0.000 0.441 56 Q N 0.786 120.634 119.800 0.079 0.000 2.472 56 Q HA -0.022 4.343 4.340 0.043 0.000 0.208 56 Q C 0.737 176.822 176.000 0.143 0.000 0.958 56 Q CA 0.151 56.007 55.803 0.088 0.000 0.932 56 Q CB 0.032 28.800 28.738 0.050 0.000 1.007 56 Q HN 0.455 nan 8.270 nan 0.000 0.508 57 L N 1.392 122.754 121.223 0.232 0.000 2.461 57 L HA 0.038 4.403 4.340 0.043 0.000 0.272 57 L C 1.513 178.527 176.870 0.241 0.000 1.197 57 L CA -0.007 54.992 54.840 0.264 0.000 0.836 57 L CB 0.244 42.520 42.059 0.362 0.000 1.105 57 L HN 0.254 nan 8.230 nan 0.000 0.477 58 H N 1.649 120.786 119.070 0.113 0.000 2.353 58 H HA -0.304 4.274 4.556 0.038 0.000 0.298 58 H C 1.864 177.218 175.328 0.043 0.000 1.103 58 H CA 2.472 58.560 56.048 0.067 0.000 1.293 58 H CB -0.049 29.741 29.762 0.047 0.000 1.372 58 H HN 0.643 nan 8.280 nan 0.000 0.501 59 Y N -0.240 120.072 120.300 0.021 0.000 2.207 59 Y HA -0.224 4.330 4.550 0.007 0.000 0.287 59 Y C 1.424 177.134 175.900 -0.318 0.000 1.156 59 Y CA 1.973 59.958 58.100 -0.191 0.000 1.182 59 Y CB -0.445 37.766 38.460 -0.415 0.000 0.979 59 Y HN 0.259 nan 8.280 nan 0.000 0.521 60 F N -0.262 119.703 119.950 0.024 0.000 2.387 60 F HA 0.057 4.611 4.527 0.044 0.000 0.294 60 F C 2.200 177.935 175.800 -0.109 0.000 1.093 60 F CA 0.596 58.561 58.000 -0.057 0.000 1.420 60 F CB -0.238 38.804 39.000 0.070 0.000 1.086 60 F HN -0.218 nan 8.300 nan 0.000 0.531 61 K N 0.895 121.328 120.400 0.054 0.000 2.074 61 K HA -0.213 4.132 4.320 0.043 0.000 0.209 61 K C 1.800 178.336 176.600 -0.107 0.000 1.048 61 K CA 1.568 57.834 56.287 -0.035 0.000 0.926 61 K CB -0.175 32.277 32.500 -0.079 0.000 0.713 61 K HN 0.245 nan 8.250 nan 0.000 0.444 62 K N 0.295 120.571 120.400 -0.207 0.000 2.217 62 K HA -0.061 4.285 4.320 0.043 0.000 0.202 62 K C 1.796 178.305 176.600 -0.152 0.000 1.051 62 K CA 0.880 57.044 56.287 -0.205 0.000 0.952 62 K CB 0.101 32.439 32.500 -0.270 0.000 0.736 62 K HN 0.179 nan 8.250 nan 0.000 0.453 63 L N 0.585 121.716 121.223 -0.153 0.000 2.590 63 L HA 0.129 4.494 4.340 0.043 0.000 0.227 63 L C 0.157 177.004 176.870 -0.038 0.000 1.099 63 L CA -0.131 54.637 54.840 -0.120 0.000 0.872 63 L CB 0.874 42.815 42.059 -0.197 0.000 1.088 63 L HN -0.169 nan 8.230 nan 0.000 0.479 64 V N 0.100 120.006 119.914 -0.012 0.000 2.448 64 V HA 0.211 4.356 4.120 0.043 0.000 0.295 64 V C 0.453 176.543 176.094 -0.008 0.000 1.025 64 V CA -0.546 61.760 62.300 0.010 0.000 0.859 64 V CB 1.951 33.797 31.823 0.038 0.000 0.988 64 V HN 0.142 nan 8.190 nan 0.000 0.431 65 K N 2.925 123.320 120.400 -0.009 0.000 2.190 65 K HA 0.231 4.577 4.320 0.043 0.000 0.202 65 K C 0.533 177.126 176.600 -0.013 0.000 1.045 65 K CA 0.624 56.903 56.287 -0.013 0.000 0.976 65 K CB 0.271 32.764 32.500 -0.012 0.000 0.849 65 K HN 0.887 nan 8.250 nan 0.000 0.468 66 N N 0.193 118.886 118.700 -0.011 0.000 3.116 66 N HA 0.256 5.022 4.740 0.043 0.000 0.244 66 N C -1.350 174.151 175.510 -0.015 0.000 1.485 66 N CA -0.771 52.270 53.050 -0.015 0.000 0.884 66 N CB 1.664 40.141 38.487 -0.017 0.000 1.415 66 N HN 0.024 nan 8.380 nan 0.000 0.524 67 I N -3.137 117.419 120.570 -0.023 0.000 2.934 67 I HA 0.659 4.854 4.170 0.043 0.000 0.306 67 I C -1.525 174.568 176.117 -0.041 0.000 1.110 67 I CA -0.751 60.536 61.300 -0.023 0.000 1.019 67 I CB 2.712 40.696 38.000 -0.027 0.000 1.227 67 I HN 0.530 nan 8.210 nan 0.000 0.434 68 E N 4.593 124.770 120.200 -0.038 0.000 2.263 68 E HA 0.561 4.936 4.350 0.043 0.000 0.268 68 E C -1.415 175.079 176.600 -0.177 0.000 0.884 68 E CA -0.579 55.738 56.400 -0.138 0.000 0.766 68 E CB 3.025 32.654 29.700 -0.117 0.000 1.196 68 E HN 0.505 nan 8.360 nan 0.000 0.416 69 I N 3.289 123.684 120.570 -0.290 0.000 2.354 69 I HA 0.395 4.590 4.170 0.043 0.000 0.292 69 I C -0.754 175.166 176.117 -0.329 0.000 0.989 69 I CA -0.514 60.688 61.300 -0.165 0.000 1.188 69 I CB 0.554 38.496 38.000 -0.096 0.000 1.342 69 I HN 0.370 nan 8.210 nan 0.000 0.457 70 F N 3.258 123.304 119.950 0.160 0.000 2.579 70 F HA 0.366 4.917 4.527 0.041 0.000 0.324 70 F C 1.081 177.021 175.800 0.233 0.000 1.058 70 F CA -0.631 57.494 58.000 0.207 0.000 0.944 70 F CB 1.286 40.478 39.000 0.319 0.000 1.245 70 F HN 0.413 nan 8.300 nan 0.000 0.477 71 D N 0.202 120.831 120.400 0.381 0.000 2.277 71 D HA 0.050 4.715 4.640 0.043 0.000 0.209 71 D C -0.212 176.261 176.300 0.288 0.000 0.970 71 D CA 0.954 55.123 54.000 0.281 0.000 0.874 71 D CB 0.465 41.371 40.800 0.177 0.000 0.982 71 D HN 0.612 nan 8.370 nan 0.000 0.504 72 E N -0.105 120.176 120.200 0.135 0.000 2.383 72 E HA 0.539 4.914 4.350 0.043 0.000 0.275 72 E C -1.416 174.827 176.600 -0.596 0.000 0.918 72 E CA -0.773 55.468 56.400 -0.266 0.000 0.764 72 E CB 3.476 33.024 29.700 -0.252 0.000 1.252 72 E HN -0.229 nan 8.360 nan 0.000 0.449 73 V N 2.190 121.495 119.914 -1.016 0.000 2.735 73 V HA 0.475 4.621 4.120 0.043 0.000 0.310 73 V C -1.554 173.951 176.094 -0.980 0.000 1.061 73 V CA -0.364 61.306 62.300 -1.050 0.000 0.913 73 V CB 1.675 32.835 31.823 -1.105 0.000 1.005 73 V HN 0.687 nan 8.190 nan 0.000 0.428 74 H N 4.978 123.836 119.070 -0.353 0.000 2.851 74 H HA 0.467 5.049 4.556 0.043 0.000 0.372 74 H C -0.077 175.187 175.328 -0.107 0.000 1.158 74 H CA -0.769 55.167 56.048 -0.186 0.000 1.159 74 H CB 2.172 31.852 29.762 -0.135 0.000 1.757 74 H HN 0.645 nan 8.280 nan 0.000 0.546 75 N N 0.125 118.857 118.700 0.053 0.000 2.422 75 N HA -0.020 4.745 4.740 0.043 0.000 0.181 75 N C 0.312 175.909 175.510 0.145 0.000 1.080 75 N CA 0.340 53.428 53.050 0.063 0.000 0.893 75 N CB 0.850 39.341 38.487 0.007 0.000 0.973 75 N HN 0.218 nan 8.380 nan 0.000 0.456 76 S N 0.143 115.884 115.700 0.067 0.000 2.607 76 S HA 0.318 4.813 4.470 0.043 0.000 0.303 76 S C -0.425 173.927 174.600 -0.414 0.000 1.086 76 S CA -0.694 57.463 58.200 -0.071 0.000 0.995 76 S CB 1.494 64.633 63.200 -0.101 0.000 1.084 76 S HN -0.067 nan 8.310 nan 0.000 0.507 77 K N 2.828 122.801 120.400 -0.712 0.000 2.491 77 K HA 0.099 4.445 4.320 0.043 0.000 0.279 77 K C -2.257 174.001 176.600 -0.571 0.000 1.026 77 K CA -0.643 55.028 56.287 -1.028 0.000 1.070 77 K CB -0.124 32.013 32.500 -0.604 0.000 0.887 77 K HN 0.359 nan 8.250 nan 0.000 0.481 78 P HA -0.012 nan 4.420 nan 0.000 0.272 78 P C -0.284 176.869 177.300 -0.245 0.000 1.240 78 P CA -0.232 62.653 63.100 -0.358 0.000 0.791 78 P CB 0.431 32.035 31.700 -0.160 0.000 0.978 79 N N -0.923 117.652 118.700 -0.208 0.000 2.236 79 N HA 0.036 4.802 4.740 0.043 0.000 0.196 79 N C 0.126 175.587 175.510 -0.082 0.000 1.114 79 N CA -0.415 52.553 53.050 -0.137 0.000 0.859 79 N CB -0.236 38.173 38.487 -0.131 0.000 0.982 79 N HN 0.391 nan 8.380 nan 0.000 0.493 80 C N -0.067 119.196 119.300 -0.062 0.000 2.657 80 C HA 0.360 4.846 4.460 0.043 0.000 0.404 80 C C 0.978 175.964 174.990 -0.008 0.000 1.291 80 C CA -0.506 58.500 59.018 -0.020 0.000 2.218 80 C CB 1.333 29.080 27.740 0.012 0.000 2.687 80 C HN 0.273 nan 8.230 nan 0.000 0.634 81 D N 0.298 120.699 120.400 0.002 0.000 2.615 81 D HA 0.033 4.699 4.640 0.043 0.000 0.259 81 D C 0.456 176.769 176.300 0.021 0.000 0.999 81 D CA 0.599 54.604 54.000 0.008 0.000 0.938 81 D CB 0.048 40.849 40.800 0.002 0.000 1.121 81 D HN 0.659 nan 8.370 nan 0.000 0.487 82 K N 1.575 121.988 120.400 0.022 0.000 2.502 82 K HA 0.230 4.576 4.320 0.043 0.000 0.244 82 K C -0.239 176.385 176.600 0.040 0.000 1.249 82 K CA -0.144 56.159 56.287 0.027 0.000 1.193 82 K CB -0.160 32.353 32.500 0.021 0.000 1.674 82 K HN 0.238 nan 8.250 nan 0.000 0.302 83 C N -1.644 117.687 119.300 0.051 0.000 3.292 83 C HA 0.476 4.961 4.460 0.043 0.000 0.338 83 C C -1.334 173.710 174.990 0.090 0.000 1.323 83 C CA -1.649 57.414 59.018 0.075 0.000 1.232 83 C CB 0.177 27.968 27.740 0.085 0.000 1.517 83 C HN 0.486 nan 8.230 nan 0.000 0.470 84 L N 2.001 123.299 121.223 0.125 0.000 2.264 84 L HA 0.783 5.148 4.340 0.043 0.000 0.289 84 L C -0.521 176.474 176.870 0.208 0.000 1.044 84 L CA -0.472 54.463 54.840 0.157 0.000 0.807 84 L CB 0.457 42.622 42.059 0.177 0.000 1.192 84 L HN 0.695 nan 8.230 nan 0.000 0.425 85 I N 5.944 126.620 120.570 0.176 0.000 2.362 85 I HA 0.434 4.630 4.170 0.043 0.000 0.289 85 I C -0.823 175.399 176.117 0.175 0.000 0.994 85 I CA -0.802 60.609 61.300 0.186 0.000 1.158 85 I CB 1.786 39.885 38.000 0.165 0.000 1.315 85 I HN 0.257 nan 8.210 nan 0.000 0.451 86 V N 5.726 125.725 119.914 0.142 0.000 2.495 86 V HA 0.322 4.468 4.120 0.043 0.000 0.298 86 V C -0.111 175.993 176.094 0.018 0.000 1.031 86 V CA -0.656 61.685 62.300 0.068 0.000 0.871 86 V CB 1.919 33.760 31.823 0.030 0.000 0.988 86 V HN 0.704 nan 8.190 nan 0.000 0.432 87 E N 4.537 124.708 120.200 -0.048 0.000 2.156 87 E HA 0.684 5.059 4.350 0.043 0.000 0.279 87 E C -1.514 174.997 176.600 -0.150 0.000 0.965 87 E CA -0.462 55.800 56.400 -0.230 0.000 0.789 87 E CB 1.266 30.736 29.700 -0.383 0.000 1.098 87 E HN 0.623 nan 8.360 nan 0.000 0.397 88 I N 3.875 124.377 120.570 -0.113 0.000 2.610 88 I HA 0.388 4.584 4.170 0.043 0.000 0.289 88 I C 0.547 176.638 176.117 -0.044 0.000 1.163 88 I CA -0.450 60.805 61.300 -0.076 0.000 1.044 88 I CB 1.901 39.825 38.000 -0.127 0.000 1.251 88 I HN 0.854 nan 8.210 nan 0.000 0.424 89 G N 4.227 112.992 108.800 -0.058 0.000 2.547 89 G HA2 -0.196 3.790 3.960 0.043 0.000 0.271 89 G HA3 -0.196 3.790 3.960 0.043 0.000 0.271 89 G C 0.600 175.430 174.900 -0.116 0.000 1.209 89 G CA 0.125 45.188 45.100 -0.061 0.000 0.959 89 G HN 1.184 nan 8.290 nan 0.000 0.563 90 G N -0.731 107.992 108.800 -0.128 0.000 3.820 90 G HA2 0.579 4.565 3.960 0.043 0.000 0.293 90 G HA3 0.579 4.565 3.960 0.043 0.000 0.293 90 G C -0.001 174.729 174.900 -0.284 0.000 1.152 90 G CA 0.840 45.823 45.100 -0.196 0.000 0.921 90 G HN 1.191 nan 8.290 nan 0.000 0.544 91 V N 0.505 120.243 119.914 -0.294 0.000 2.472 91 V HA 0.431 4.576 4.120 0.043 0.000 0.290 91 V C -0.831 174.997 176.094 -0.444 0.000 1.037 91 V CA -1.102 61.013 62.300 -0.309 0.000 0.908 91 V CB 0.969 32.627 31.823 -0.275 0.000 0.985 91 V HN 0.273 nan 8.190 nan 0.000 0.454 92 Y N 3.527 123.659 120.300 -0.280 0.000 2.353 92 Y HA 0.600 5.177 4.550 0.044 0.000 0.340 92 Y C -0.256 175.368 175.900 -0.460 0.000 0.972 92 Y CA -0.564 57.414 58.100 -0.203 0.000 1.157 92 Y CB 1.000 39.415 38.460 -0.075 0.000 1.157 92 Y HN 0.482 nan 8.280 nan 0.000 0.495 93 F N 2.428 122.222 119.950 -0.259 0.000 2.404 93 F HA 0.586 5.138 4.527 0.042 0.000 0.339 93 F C -0.205 175.469 175.800 -0.211 0.000 1.105 93 F CA -1.058 56.655 58.000 -0.478 0.000 1.087 93 F CB 1.159 39.428 39.000 -1.218 0.000 1.143 93 F HN 0.064 nan 8.300 nan 0.000 0.491 94 V N 4.010 123.997 119.914 0.122 0.000 2.540 94 V HA 0.505 4.650 4.120 0.043 0.000 0.302 94 V C -0.429 175.920 176.094 0.425 0.000 1.035 94 V CA -1.004 61.458 62.300 0.269 0.000 0.873 94 V CB 1.908 33.847 31.823 0.193 0.000 0.992 94 V HN 0.683 nan 8.190 nan 0.000 0.428 95 R N 4.216 124.963 120.500 0.412 0.000 2.360 95 R HA 0.482 4.848 4.340 0.043 0.000 0.318 95 R C -0.387 176.001 176.300 0.148 0.000 0.950 95 R CA -0.781 55.467 56.100 0.248 0.000 0.837 95 R CB 0.830 31.206 30.300 0.126 0.000 1.165 95 R HN 0.612 nan 8.270 nan 0.000 0.458 96 R N 2.272 122.841 120.500 0.114 0.000 2.539 96 R HA 0.175 4.540 4.340 0.043 0.000 0.275 96 R C -0.374 175.959 176.300 0.056 0.000 1.077 96 R CA -0.465 55.684 56.100 0.082 0.000 1.097 96 R CB 1.106 31.451 30.300 0.074 0.000 1.018 96 R HN 0.342 nan 8.270 nan 0.000 0.483 97 V N 4.563 124.505 119.914 0.046 0.000 2.455 97 V HA 0.028 4.173 4.120 0.043 0.000 0.273 97 V C 0.482 176.592 176.094 0.027 0.000 1.045 97 V CA -0.633 61.686 62.300 0.032 0.000 0.976 97 V CB 0.619 32.459 31.823 0.028 0.000 0.993 97 V HN 0.581 nan 8.190 nan 0.000 0.475 98 N N 3.795 122.507 118.700 0.020 0.000 2.454 98 N HA 0.242 5.008 4.740 0.043 0.000 0.254 98 N C 1.248 176.767 175.510 0.014 0.000 1.228 98 N CA 0.999 54.059 53.050 0.017 0.000 0.900 98 N CB 1.007 39.501 38.487 0.012 0.000 1.089 98 N HN 1.078 nan 8.380 nan 0.000 0.449 99 G N -0.481 108.327 108.800 0.013 0.000 2.175 99 G HA2 -0.266 3.719 3.960 0.043 0.000 0.244 99 G HA3 -0.266 3.719 3.960 0.043 0.000 0.244 99 G C -0.089 174.817 174.900 0.011 0.000 0.982 99 G CA 0.071 45.177 45.100 0.011 0.000 0.641 99 G HN 0.487 nan 8.290 nan 0.000 0.527 100 V N 3.394 123.317 119.914 0.013 0.000 2.572 100 V HA 0.425 4.571 4.120 0.043 0.000 0.291 100 V C 0.128 176.229 176.094 0.011 0.000 1.039 100 V CA -0.784 61.524 62.300 0.012 0.000 1.055 100 V CB 0.552 32.384 31.823 0.015 0.000 0.969 100 V HN 0.454 nan 8.190 nan 0.000 0.482 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P CA 0.000 63.104 63.100 0.007 0.000 0.800 101 P CB 0.000 31.703 31.700 0.005 0.000 0.726