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 3d0w_1_D DATA FIRST_RESID 20 DATA SEQUENCE TIKEDILKDF EEFKGYLKKQ VNRGKKLGLD DGKLVKSAAI LGDYLAKHEE DATA SEQUENCE PQNGEEXLLQ ELWSVADEDE KEHLAQLLVK LVDKQ 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 20 T HA 0.000 nan 4.350 nan 0.000 0.228 20 T C 0.000 174.697 174.700 -0.005 0.000 1.109 20 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 20 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 21 I N 2.006 122.572 120.570 -0.006 0.000 2.638 21 I HA 0.246 4.414 4.170 -0.003 0.000 0.286 21 I C 0.688 176.806 176.117 0.001 0.000 1.088 21 I CA -0.552 60.743 61.300 -0.007 0.000 1.397 21 I CB 0.721 38.712 38.000 -0.014 0.000 1.414 21 I HN 0.437 nan 8.210 nan 0.000 0.566 22 K N 4.952 125.353 120.400 0.002 0.000 2.412 22 K HA 0.029 4.347 4.320 -0.003 0.000 0.284 22 K C 0.762 177.372 176.600 0.016 0.000 1.046 22 K CA -0.014 56.278 56.287 0.008 0.000 0.999 22 K CB 0.495 32.999 32.500 0.006 0.000 0.941 22 K HN 0.497 nan 8.250 nan 0.000 0.474 23 E N 2.080 122.291 120.200 0.018 0.000 2.187 23 E HA -0.288 4.061 4.350 -0.003 0.000 0.199 23 E C 1.378 177.998 176.600 0.033 0.000 1.004 23 E CA 1.762 58.178 56.400 0.026 0.000 0.813 23 E CB 0.029 29.742 29.700 0.022 0.000 0.736 23 E HN 0.690 nan 8.360 nan 0.000 0.468 24 D N 0.949 121.365 120.400 0.027 0.000 2.117 24 D HA -0.183 4.455 4.640 -0.003 0.000 0.198 24 D C 1.997 178.322 176.300 0.042 0.000 0.982 24 D CA 0.934 54.952 54.000 0.030 0.000 0.828 24 D CB -0.432 40.380 40.800 0.020 0.000 0.967 24 D HN 0.287 nan 8.370 nan 0.000 0.464 25 I N 0.066 120.659 120.570 0.038 0.000 2.252 25 I HA -0.219 3.950 4.170 -0.003 0.000 0.245 25 I C 2.600 178.772 176.117 0.092 0.000 1.102 25 I CA 0.520 61.849 61.300 0.049 0.000 1.385 25 I CB -0.193 37.820 38.000 0.022 0.000 1.064 25 I HN -0.003 nan 8.210 nan 0.000 0.414 26 L N 1.244 122.518 121.223 0.085 0.000 2.027 26 L HA -0.210 4.128 4.340 -0.003 0.000 0.206 26 L C 2.494 179.463 176.870 0.165 0.000 1.074 26 L CA 1.889 56.808 54.840 0.131 0.000 0.745 26 L CB -0.653 41.458 42.059 0.087 0.000 0.898 26 L HN 0.088 nan 8.230 nan 0.000 0.433 27 K N -0.954 119.510 120.400 0.106 0.000 2.147 27 K HA -0.229 4.089 4.320 -0.003 0.000 0.205 27 K C 1.916 178.574 176.600 0.098 0.000 1.049 27 K CA 1.674 58.013 56.287 0.086 0.000 0.936 27 K CB -0.252 32.281 32.500 0.054 0.000 0.722 27 K HN 0.432 nan 8.250 nan 0.000 0.446 28 D N -0.110 120.357 120.400 0.111 0.000 2.097 28 D HA -0.167 4.471 4.640 -0.003 0.000 0.197 28 D C 1.752 178.160 176.300 0.180 0.000 0.984 28 D CA 0.941 55.009 54.000 0.112 0.000 0.826 28 D CB -0.096 40.758 40.800 0.090 0.000 0.973 28 D HN 0.195 nan 8.370 nan 0.000 0.460 29 F N 2.145 122.151 119.950 0.092 0.000 2.134 29 F HA -0.156 4.369 4.527 -0.003 0.000 0.299 29 F C 2.234 178.156 175.800 0.203 0.000 1.097 29 F CA 1.241 59.341 58.000 0.168 0.000 1.264 29 F CB -0.054 39.016 39.000 0.117 0.000 1.001 29 F HN -0.141 nan 8.300 nan 0.000 0.479 30 E N 0.595 120.844 120.200 0.081 0.000 2.077 30 E HA -0.220 4.128 4.350 -0.003 0.000 0.193 30 E C 2.122 178.673 176.600 -0.083 0.000 0.989 30 E CA 1.691 58.069 56.400 -0.038 0.000 0.800 30 E CB -0.484 29.252 29.700 0.061 0.000 0.746 30 E HN 0.635 nan 8.360 nan 0.000 0.452 31 E N 0.041 120.237 120.200 -0.006 0.000 2.072 31 E HA -0.145 4.203 4.350 -0.003 0.000 0.191 31 E C 1.938 178.539 176.600 0.002 0.000 0.985 31 E CA 0.706 57.105 56.400 -0.001 0.000 0.801 31 E CB -0.291 29.422 29.700 0.022 0.000 0.750 31 E HN 0.171 nan 8.360 nan 0.000 0.452 32 F N 2.434 122.309 119.950 -0.125 0.000 2.095 32 F HA -0.219 4.306 4.527 -0.003 0.000 0.298 32 F C 2.167 177.875 175.800 -0.155 0.000 1.104 32 F CA 1.722 59.658 58.000 -0.106 0.000 1.232 32 F CB -0.092 38.842 39.000 -0.111 0.000 0.987 32 F HN -0.227 nan 8.300 nan 0.000 0.475 33 K N -0.008 120.037 120.400 -0.592 0.000 2.057 33 K HA -0.085 4.234 4.320 -0.003 0.000 0.207 33 K C 2.396 178.745 176.600 -0.419 0.000 1.049 33 K CA 1.398 57.276 56.287 -0.681 0.000 0.931 33 K CB -0.925 31.184 32.500 -0.652 0.000 0.714 33 K HN 0.422 nan 8.250 nan 0.000 0.440 34 G N -0.053 108.593 108.800 -0.257 0.000 2.422 34 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.218 34 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.218 34 G C 1.358 176.169 174.900 -0.150 0.000 1.146 34 G CA 0.884 45.887 45.100 -0.163 0.000 0.769 34 G HN 0.425 nan 8.290 nan 0.000 0.547 35 Y N 1.181 121.310 120.300 -0.285 0.000 2.181 35 Y HA -0.006 4.542 4.550 -0.003 0.000 0.288 35 Y C 2.538 178.209 175.900 -0.382 0.000 1.146 35 Y CA 1.184 59.114 58.100 -0.283 0.000 1.164 35 Y CB -0.273 38.041 38.460 -0.243 0.000 0.982 35 Y HN 0.109 nan 8.280 nan 0.000 0.515 36 L N 0.543 121.433 121.223 -0.555 0.000 2.056 36 L HA -0.230 4.109 4.340 -0.003 0.000 0.207 36 L C 2.480 179.072 176.870 -0.462 0.000 1.078 36 L CA 2.044 56.495 54.840 -0.648 0.000 0.749 36 L CB -0.694 40.990 42.059 -0.625 0.000 0.901 36 L HN 0.272 nan 8.230 nan 0.000 0.433 37 K N -0.314 119.877 120.400 -0.349 0.000 2.211 37 K HA -0.145 4.173 4.320 -0.003 0.000 0.203 37 K C 1.968 178.429 176.600 -0.232 0.000 1.050 37 K CA 0.869 57.009 56.287 -0.245 0.000 0.945 37 K CB -0.163 32.226 32.500 -0.185 0.000 0.732 37 K HN 0.133 nan 8.250 nan 0.000 0.451 38 K N 1.363 121.603 120.400 -0.266 0.000 2.097 38 K HA -0.109 4.209 4.320 -0.003 0.000 0.205 38 K C 2.230 178.666 176.600 -0.273 0.000 1.050 38 K CA 1.532 57.680 56.287 -0.231 0.000 0.938 38 K CB -0.075 32.297 32.500 -0.213 0.000 0.718 38 K HN 0.415 nan 8.250 nan 0.000 0.442 39 Q N 0.330 119.884 119.800 -0.410 0.000 2.119 39 Q HA -0.093 4.245 4.340 -0.003 0.000 0.201 39 Q C 2.189 178.037 176.000 -0.252 0.000 0.972 39 Q CA 1.058 56.628 55.803 -0.388 0.000 0.847 39 Q CB -0.014 28.374 28.738 -0.584 0.000 0.903 39 Q HN 0.047 nan 8.270 nan 0.000 0.433 40 V N 1.822 121.596 119.914 -0.234 0.000 2.307 40 V HA -0.263 3.855 4.120 -0.003 0.000 0.245 40 V C 2.178 178.200 176.094 -0.120 0.000 1.045 40 V CA 1.768 63.974 62.300 -0.156 0.000 1.024 40 V CB -0.727 31.012 31.823 -0.141 0.000 0.651 40 V HN 0.480 nan 8.190 nan 0.000 0.449 41 N N 0.694 119.320 118.700 -0.124 0.000 2.104 41 N HA -0.245 4.493 4.740 -0.003 0.000 0.190 41 N C 2.135 177.594 175.510 -0.085 0.000 1.024 41 N CA 2.154 55.148 53.050 -0.094 0.000 0.853 41 N CB -0.183 38.249 38.487 -0.092 0.000 1.008 41 N HN 0.510 nan 8.380 nan 0.000 0.424 42 R N -0.039 120.400 120.500 -0.102 0.000 2.073 42 R HA -0.066 4.272 4.340 -0.003 0.000 0.234 42 R C 2.304 178.560 176.300 -0.072 0.000 1.134 42 R CA 1.782 57.830 56.100 -0.085 0.000 0.952 42 R CB -0.803 29.436 30.300 -0.100 0.000 0.850 42 R HN 0.233 nan 8.270 nan 0.000 0.433 43 G N 0.953 109.703 108.800 -0.083 0.000 2.440 43 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.218 43 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.218 43 G C 1.226 176.097 174.900 -0.048 0.000 1.154 43 G CA 0.891 45.953 45.100 -0.063 0.000 0.767 43 G HN 0.346 nan 8.290 nan 0.000 0.552 44 K N 0.160 120.529 120.400 -0.052 0.000 2.097 44 K HA -0.000 4.318 4.320 -0.003 0.000 0.205 44 K C 2.410 178.990 176.600 -0.034 0.000 1.050 44 K CA 1.112 57.375 56.287 -0.040 0.000 0.938 44 K CB -0.106 32.369 32.500 -0.042 0.000 0.718 44 K HN 0.249 nan 8.250 nan 0.000 0.442 45 K N 0.957 121.334 120.400 -0.039 0.000 2.026 45 K HA -0.152 4.167 4.320 -0.003 0.000 0.208 45 K C 1.993 178.577 176.600 -0.027 0.000 1.048 45 K CA 1.040 57.308 56.287 -0.032 0.000 0.929 45 K CB -0.007 32.471 32.500 -0.036 0.000 0.713 45 K HN -0.075 nan 8.250 nan 0.000 0.439 46 L N 0.639 121.844 121.223 -0.029 0.000 2.042 46 L HA -0.120 4.218 4.340 -0.003 0.000 0.210 46 L C 2.453 179.312 176.870 -0.019 0.000 1.076 46 L CA 2.176 57.002 54.840 -0.023 0.000 0.749 46 L CB -1.112 40.932 42.059 -0.025 0.000 0.893 46 L HN 0.400 nan 8.230 nan 0.000 0.432 47 G N -0.997 107.792 108.800 -0.020 0.000 2.418 47 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.217 47 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.217 47 G C 1.657 176.549 174.900 -0.013 0.000 1.158 47 G CA 0.847 45.938 45.100 -0.015 0.000 0.771 47 G HN 0.300 nan 8.290 nan 0.000 0.545 48 L N 1.222 122.436 121.223 -0.016 0.000 1.989 48 L HA -0.079 4.259 4.340 -0.003 0.000 0.211 48 L C 2.016 178.879 176.870 -0.012 0.000 1.071 48 L CA 2.201 57.032 54.840 -0.014 0.000 0.749 48 L CB -0.543 41.506 42.059 -0.016 0.000 0.890 48 L HN 0.120 nan 8.230 nan 0.000 0.431 49 D N -0.833 119.559 120.400 -0.013 0.000 2.351 49 D HA -0.161 4.477 4.640 -0.003 0.000 0.216 49 D C 0.986 177.281 176.300 -0.009 0.000 0.968 49 D CA 1.138 55.132 54.000 -0.011 0.000 0.899 49 D CB -0.079 40.714 40.800 -0.012 0.000 0.907 49 D HN 0.461 nan 8.370 nan 0.000 0.514 50 D N -1.319 119.076 120.400 -0.009 0.000 2.440 50 D HA 0.197 4.835 4.640 -0.003 0.000 0.216 50 D C 1.037 177.333 176.300 -0.006 0.000 1.150 50 D CA 0.218 54.214 54.000 -0.007 0.000 0.832 50 D CB 0.184 40.980 40.800 -0.006 0.000 0.992 50 D HN 0.097 nan 8.370 nan 0.000 0.502 51 G N 1.357 110.153 108.800 -0.006 0.000 2.160 51 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.251 51 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.251 51 G C 0.171 175.068 174.900 -0.005 0.000 1.008 51 G CA 0.331 45.428 45.100 -0.005 0.000 0.724 51 G HN 0.351 nan 8.290 nan 0.000 0.514 52 K N -0.712 119.684 120.400 -0.006 0.000 2.328 52 K HA 0.680 4.998 4.320 -0.003 0.000 0.246 52 K C -0.182 176.413 176.600 -0.007 0.000 0.955 52 K CA -0.967 55.317 56.287 -0.005 0.000 0.817 52 K CB 2.018 34.516 32.500 -0.004 0.000 1.208 52 K HN 0.082 nan 8.250 nan 0.000 0.432 53 L N 2.794 124.014 121.223 -0.005 0.000 2.262 53 L HA 0.328 4.666 4.340 -0.003 0.000 0.288 53 L C -0.631 176.236 176.870 -0.005 0.000 1.035 53 L CA -1.006 53.830 54.840 -0.006 0.000 0.820 53 L CB 1.327 43.383 42.059 -0.005 0.000 1.204 53 L HN 0.239 nan 8.230 nan 0.000 0.424 54 V N 3.908 123.816 119.914 -0.009 0.000 2.407 54 V HA 0.312 4.430 4.120 -0.003 0.000 0.278 54 V C 0.343 176.432 176.094 -0.009 0.000 1.037 54 V CA -1.039 61.256 62.300 -0.008 0.000 0.900 54 V CB 1.411 33.226 31.823 -0.014 0.000 0.983 54 V HN 0.537 nan 8.190 nan 0.000 0.459 55 K N 2.650 123.050 120.400 -0.001 0.000 2.270 55 K HA 0.302 4.620 4.320 -0.003 0.000 0.276 55 K C 1.318 177.916 176.600 -0.003 0.000 1.023 55 K CA -0.036 56.252 56.287 0.002 0.000 0.955 55 K CB 1.184 33.692 32.500 0.014 0.000 0.975 55 K HN 0.672 nan 8.250 nan 0.000 0.471 56 S N 1.658 117.353 115.700 -0.009 0.000 2.368 56 S HA -0.198 4.270 4.470 -0.003 0.000 0.225 56 S C 1.886 176.485 174.600 -0.002 0.000 1.030 56 S CA 1.468 59.656 58.200 -0.020 0.000 0.999 56 S CB -0.125 63.059 63.200 -0.026 0.000 0.844 56 S HN 0.741 nan 8.310 nan 0.000 0.459 57 A N 1.655 124.488 122.820 0.022 0.000 1.908 57 A HA 0.039 4.357 4.320 -0.003 0.000 0.218 57 A C 2.362 179.984 177.584 0.063 0.000 1.181 57 A CA 1.788 53.857 52.037 0.054 0.000 0.627 57 A CB -1.083 17.959 19.000 0.071 0.000 0.818 57 A HN 0.529 nan 8.150 nan 0.000 0.445 58 A N -0.170 122.677 122.820 0.046 0.000 1.898 58 A HA -0.053 4.265 4.320 -0.003 0.000 0.216 58 A C 2.114 179.716 177.584 0.031 0.000 1.181 58 A CA 1.487 53.553 52.037 0.048 0.000 0.620 58 A CB -0.585 18.435 19.000 0.033 0.000 0.819 58 A HN 0.494 nan 8.150 nan 0.000 0.442 59 I N -0.247 120.326 120.570 0.006 0.000 2.179 59 I HA -0.255 3.913 4.170 -0.003 0.000 0.242 59 I C 2.326 178.438 176.117 -0.008 0.000 1.088 59 I CA 1.133 62.423 61.300 -0.017 0.000 1.357 59 I CB -0.295 37.674 38.000 -0.052 0.000 1.051 59 I HN 0.277 nan 8.210 nan 0.000 0.409 60 L N 0.198 121.419 121.223 -0.004 0.000 2.141 60 L HA -0.098 4.241 4.340 -0.003 0.000 0.209 60 L C 2.653 179.517 176.870 -0.009 0.000 1.094 60 L CA 1.346 56.201 54.840 0.025 0.000 0.763 60 L CB -1.133 40.936 42.059 0.016 0.000 0.908 60 L HN 0.338 nan 8.230 nan 0.000 0.437 61 G N -0.238 108.571 108.800 0.015 0.000 2.418 61 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.217 61 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.217 61 G C 1.139 176.014 174.900 -0.042 0.000 1.158 61 G CA 0.712 45.834 45.100 0.037 0.000 0.771 61 G HN 0.283 nan 8.290 nan 0.000 0.545 62 D N -0.582 119.818 120.400 -0.000 0.000 2.178 62 D HA -0.110 4.528 4.640 -0.003 0.000 0.202 62 D C 1.926 178.183 176.300 -0.071 0.000 0.974 62 D CA 0.758 54.748 54.000 -0.016 0.000 0.841 62 D CB -0.283 40.522 40.800 0.008 0.000 0.953 62 D HN 0.405 nan 8.370 nan 0.000 0.478 63 Y N 1.663 121.851 120.300 -0.188 0.000 2.145 63 Y HA -0.137 4.412 4.550 -0.002 0.000 0.286 63 Y C 2.061 177.777 175.900 -0.308 0.000 1.145 63 Y CA 1.284 59.261 58.100 -0.206 0.000 1.148 63 Y CB -0.643 37.698 38.460 -0.198 0.000 0.981 63 Y HN -0.102 nan 8.280 nan 0.000 0.507 64 L N 0.143 120.833 121.223 -0.888 0.000 2.141 64 L HA -0.143 4.195 4.340 -0.003 0.000 0.209 64 L C 2.716 178.920 176.870 -1.110 0.000 1.094 64 L CA 1.030 55.094 54.840 -1.293 0.000 0.763 64 L CB -0.943 39.953 42.059 -1.939 0.000 0.908 64 L HN 0.368 nan 8.230 nan 0.000 0.437 65 A N -0.119 122.288 122.820 -0.689 0.000 2.067 65 A HA -0.150 4.168 4.320 -0.003 0.000 0.219 65 A C 2.246 179.466 177.584 -0.607 0.000 1.158 65 A CA 1.105 52.862 52.037 -0.466 0.000 0.661 65 A CB -0.253 18.706 19.000 -0.067 0.000 0.801 65 A HN 0.307 nan 8.150 nan 0.000 0.452 66 K N -1.302 118.835 120.400 -0.439 0.000 2.288 66 K HA -0.071 4.247 4.320 -0.003 0.000 0.201 66 K C -0.280 176.229 176.600 -0.151 0.000 1.048 66 K CA 0.595 56.750 56.287 -0.220 0.000 0.956 66 K CB -0.122 32.317 32.500 -0.102 0.000 0.746 66 K HN 0.594 nan 8.250 nan 0.000 0.461 67 H N 0.907 119.888 119.070 -0.148 0.000 2.692 67 H HA -0.142 4.413 4.556 -0.002 0.000 0.316 67 H C -0.676 174.613 175.328 -0.066 0.000 1.176 67 H CA 0.675 56.660 56.048 -0.104 0.000 1.142 67 H CB -2.318 27.428 29.762 -0.026 0.000 1.475 67 H HN 0.462 nan 8.280 nan 0.000 0.423 68 E N 0.794 120.993 120.200 -0.003 0.000 2.404 68 E HA 0.113 4.461 4.350 -0.003 0.000 0.261 68 E C 0.758 177.385 176.600 0.045 0.000 1.074 68 E CA -0.422 56.006 56.400 0.046 0.000 0.917 68 E CB 1.073 30.833 29.700 0.100 0.000 0.965 68 E HN 0.362 nan 8.360 nan 0.000 0.433 69 E N 2.656 122.882 120.200 0.043 0.000 2.415 69 E HA 0.020 4.369 4.350 -0.003 0.000 0.260 69 E C -2.177 174.439 176.600 0.026 0.000 1.016 69 E CA -1.584 54.834 56.400 0.029 0.000 0.924 69 E CB 0.351 30.063 29.700 0.020 0.000 0.961 69 E HN 0.077 nan 8.360 nan 0.000 0.459 70 P HA -0.046 nan 4.420 nan 0.000 0.264 70 P C -0.314 176.988 177.300 0.004 0.000 1.193 70 P CA 0.149 63.260 63.100 0.018 0.000 0.763 70 P CB 0.683 32.388 31.700 0.009 0.000 0.810 71 Q N 1.503 121.302 119.800 -0.002 0.000 2.217 71 Q HA 0.157 4.495 4.340 -0.003 0.000 0.217 71 Q C 0.024 176.011 176.000 -0.022 0.000 0.844 71 Q CA 0.377 56.168 55.803 -0.019 0.000 0.957 71 Q CB 0.150 28.862 28.738 -0.045 0.000 1.127 71 Q HN 0.648 nan 8.270 nan 0.000 0.503 72 N N -3.167 115.517 118.700 -0.028 0.000 3.179 72 N HA 0.255 4.993 4.740 -0.003 0.000 0.250 72 N C 0.704 176.175 175.510 -0.065 0.000 1.507 72 N CA -0.174 52.851 53.050 -0.042 0.000 0.883 72 N CB -0.079 38.381 38.487 -0.044 0.000 1.435 72 N HN -0.159 nan 8.380 nan 0.000 0.532 73 G N -0.571 108.189 108.800 -0.068 0.000 2.432 73 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.219 73 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.219 73 G C 0.753 175.577 174.900 -0.126 0.000 1.135 73 G CA 0.912 45.969 45.100 -0.072 0.000 0.767 73 G HN 0.661 nan 8.290 nan 0.000 0.550 74 E N 0.653 120.707 120.200 -0.243 0.000 2.051 74 E HA 0.030 4.378 4.350 -0.003 0.000 0.192 74 E C 1.493 177.865 176.600 -0.379 0.000 0.991 74 E CA 0.596 56.718 56.400 -0.463 0.000 0.799 74 E CB -0.007 29.022 29.700 -1.118 0.000 0.748 74 E HN 0.589 nan 8.360 nan 0.000 0.449 78 L N 0.630 121.885 121.223 0.053 0.000 2.012 78 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 78 L C 2.373 179.315 176.870 0.121 0.000 1.073 78 L CA 1.705 56.608 54.840 0.105 0.000 0.748 78 L CB -0.515 41.611 42.059 0.112 0.000 0.891 78 L HN 0.455 nan 8.230 nan 0.000 0.431 79 Q N -0.269 119.575 119.800 0.074 0.000 2.124 79 Q HA -0.185 4.153 4.340 -0.003 0.000 0.202 79 Q C 2.145 178.245 176.000 0.167 0.000 0.977 79 Q CA 1.247 57.117 55.803 0.111 0.000 0.850 79 Q CB -0.198 28.581 28.738 0.068 0.000 0.901 79 Q HN 0.483 nan 8.270 nan 0.000 0.429 80 E N 0.373 120.640 120.200 0.112 0.000 2.106 80 E HA -0.063 4.286 4.350 -0.003 0.000 0.192 80 E C 2.254 178.925 176.600 0.119 0.000 0.984 80 E CA 0.457 56.914 56.400 0.095 0.000 0.806 80 E CB -0.082 29.652 29.700 0.057 0.000 0.750 80 E HN 0.340 nan 8.360 nan 0.000 0.458 81 L N -0.215 121.096 121.223 0.145 0.000 2.056 81 L HA -0.121 4.217 4.340 -0.003 0.000 0.207 81 L C 2.536 179.527 176.870 0.202 0.000 1.078 81 L CA 0.984 55.915 54.840 0.151 0.000 0.749 81 L CB -0.419 41.740 42.059 0.166 0.000 0.901 81 L HN 0.292 nan 8.230 nan 0.000 0.433 82 W N 1.113 122.438 121.300 0.040 0.000 2.358 82 W HA -0.249 4.410 4.660 -0.002 0.000 0.303 82 W C 2.779 179.327 176.519 0.049 0.000 1.208 82 W CA 1.871 59.245 57.345 0.047 0.000 1.274 82 W CB -0.047 29.448 29.460 0.058 0.000 1.138 82 W HN 0.361 nan 8.180 nan 0.000 0.515 83 S N 0.200 116.033 115.700 0.221 0.000 2.469 83 S HA -0.185 4.283 4.470 -0.003 0.000 0.238 83 S C 1.321 175.924 174.600 0.006 0.000 0.998 83 S CA 1.434 59.689 58.200 0.092 0.000 0.957 83 S CB -0.822 62.425 63.200 0.079 0.000 0.764 83 S HN 0.201 nan 8.310 nan 0.000 0.514 84 V N -2.592 117.321 119.914 -0.002 0.000 3.380 84 V HA 0.756 4.874 4.120 -0.003 0.000 0.307 84 V C 0.492 176.546 176.094 -0.065 0.000 1.434 84 V CA -0.433 61.850 62.300 -0.028 0.000 1.075 84 V CB -0.652 31.168 31.823 -0.005 0.000 0.954 84 V HN 0.564 nan 8.190 nan 0.000 0.444 85 A N 1.934 124.681 122.820 -0.122 0.000 2.310 85 A HA 0.675 4.994 4.320 -0.003 0.000 0.299 85 A C -0.011 177.433 177.584 -0.234 0.000 1.147 85 A CA -0.076 51.852 52.037 -0.183 0.000 0.818 85 A CB 0.432 19.281 19.000 -0.252 0.000 1.096 85 A HN 0.700 nan 8.150 nan 0.000 0.495 86 D N 0.641 120.926 120.400 -0.192 0.000 2.423 86 D HA 0.169 4.808 4.640 -0.003 0.000 0.255 86 D C 0.928 177.086 176.300 -0.236 0.000 1.174 86 D CA -0.191 53.699 54.000 -0.182 0.000 1.008 86 D CB 0.387 41.109 40.800 -0.130 0.000 1.101 86 D HN 0.632 nan 8.370 nan 0.000 0.516 87 E N -0.487 119.595 120.200 -0.197 0.000 2.065 87 E HA -0.324 4.025 4.350 -0.003 0.000 0.201 87 E C 0.926 177.399 176.600 -0.213 0.000 1.016 87 E CA 1.903 58.186 56.400 -0.194 0.000 0.818 87 E CB -0.054 29.571 29.700 -0.125 0.000 0.749 87 E HN 0.482 nan 8.360 nan 0.000 0.453 88 D N 0.020 120.288 120.400 -0.219 0.000 2.144 88 D HA -0.141 4.497 4.640 -0.003 0.000 0.199 88 D C 1.714 177.719 176.300 -0.492 0.000 0.984 88 D CA 1.200 55.001 54.000 -0.331 0.000 0.834 88 D CB -0.106 40.515 40.800 -0.299 0.000 0.955 88 D HN 0.356 nan 8.370 nan 0.000 0.465 89 E N 0.249 120.249 120.200 -0.332 0.000 2.152 89 E HA -0.091 4.258 4.350 -0.003 0.000 0.192 89 E C 1.885 178.381 176.600 -0.173 0.000 0.983 89 E CA 0.584 56.842 56.400 -0.236 0.000 0.818 89 E CB 0.096 29.708 29.700 -0.148 0.000 0.758 89 E HN 0.246 nan 8.360 nan 0.000 0.467 90 K N 0.927 121.151 120.400 -0.294 0.000 2.057 90 K HA -0.146 4.173 4.320 -0.003 0.000 0.206 90 K C 2.011 178.604 176.600 -0.010 0.000 1.050 90 K CA 1.091 57.132 56.287 -0.409 0.000 0.935 90 K CB 0.013 32.009 32.500 -0.840 0.000 0.715 90 K HN 0.127 nan 8.250 nan 0.000 0.439 91 E N -0.207 119.981 120.200 -0.021 0.000 2.072 91 E HA -0.161 4.187 4.350 -0.003 0.000 0.191 91 E C 1.918 178.666 176.600 0.246 0.000 0.985 91 E CA 1.081 57.553 56.400 0.120 0.000 0.801 91 E CB -0.053 29.696 29.700 0.082 0.000 0.750 91 E HN 0.502 nan 8.360 nan 0.000 0.452 92 H N -0.190 118.916 119.070 0.060 0.000 2.389 92 H HA -0.090 4.465 4.556 -0.002 0.000 0.299 92 H C 2.230 177.619 175.328 0.102 0.000 1.081 92 H CA 0.496 56.584 56.048 0.066 0.000 1.345 92 H CB 0.158 29.945 29.762 0.042 0.000 1.393 92 H HN 0.065 nan 8.280 nan 0.000 0.520 93 L N 1.268 122.650 121.223 0.264 0.000 2.046 93 L HA -0.093 4.246 4.340 -0.003 0.000 0.208 93 L C 2.513 179.544 176.870 0.269 0.000 1.077 93 L CA 1.685 56.681 54.840 0.261 0.000 0.747 93 L CB -0.761 41.486 42.059 0.312 0.000 0.896 93 L HN 0.180 nan 8.230 nan 0.000 0.432 94 A N -1.123 121.887 122.820 0.316 0.000 1.933 94 A HA -0.261 4.057 4.320 -0.003 0.000 0.218 94 A C 2.174 179.853 177.584 0.158 0.000 1.175 94 A CA 1.886 54.067 52.037 0.241 0.000 0.628 94 A CB -0.545 18.615 19.000 0.268 0.000 0.814 94 A HN 0.674 nan 8.150 nan 0.000 0.444 95 Q N -1.253 118.639 119.800 0.154 0.000 2.079 95 Q HA -0.091 4.247 4.340 -0.003 0.000 0.200 95 Q C 2.060 178.110 176.000 0.084 0.000 0.974 95 Q CA 1.268 57.131 55.803 0.100 0.000 0.840 95 Q CB -0.292 28.496 28.738 0.083 0.000 0.898 95 Q HN 0.548 nan 8.270 nan 0.000 0.430 96 L N 0.600 121.886 121.223 0.105 0.000 2.093 96 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 96 L C 1.982 178.915 176.870 0.104 0.000 1.085 96 L CA 1.285 56.182 54.840 0.095 0.000 0.755 96 L CB -0.467 41.658 42.059 0.110 0.000 0.904 96 L HN 0.203 nan 8.230 nan 0.000 0.435 97 L N -1.467 119.831 121.223 0.124 0.000 2.201 97 L HA -0.115 4.223 4.340 -0.003 0.000 0.212 97 L C 2.313 179.223 176.870 0.067 0.000 1.105 97 L CA 1.400 56.313 54.840 0.122 0.000 0.775 97 L CB -0.492 41.651 42.059 0.140 0.000 0.913 97 L HN 0.095 nan 8.230 nan 0.000 0.440 98 V N -0.526 119.419 119.914 0.052 0.000 2.358 98 V HA -0.293 3.826 4.120 -0.003 0.000 0.246 98 V C 2.480 178.585 176.094 0.018 0.000 1.047 98 V CA 1.910 64.221 62.300 0.017 0.000 1.035 98 V CB -0.568 31.266 31.823 0.019 0.000 0.658 98 V HN 0.460 nan 8.190 nan 0.000 0.452 99 K N -0.181 120.241 120.400 0.038 0.000 2.097 99 K HA -0.123 4.195 4.320 -0.003 0.000 0.205 99 K C 2.130 178.762 176.600 0.054 0.000 1.050 99 K CA 1.362 57.672 56.287 0.038 0.000 0.938 99 K CB -0.279 32.246 32.500 0.041 0.000 0.718 99 K HN 0.394 nan 8.250 nan 0.000 0.442 100 L N 0.844 122.114 121.223 0.080 0.000 2.017 100 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 100 L C 2.020 178.940 176.870 0.084 0.000 1.073 100 L CA 1.185 56.100 54.840 0.125 0.000 0.745 100 L CB -0.123 42.052 42.059 0.193 0.000 0.894 100 L HN -0.084 nan 8.230 nan 0.000 0.432 101 V N 0.022 119.942 119.914 0.011 0.000 2.594 101 V HA -0.241 3.877 4.120 -0.003 0.000 0.253 101 V C 1.706 177.772 176.094 -0.046 0.000 1.069 101 V CA 1.849 64.107 62.300 -0.070 0.000 1.082 101 V CB -0.730 31.012 31.823 -0.134 0.000 0.680 101 V HN 0.501 nan 8.190 nan 0.000 0.469 102 D N -0.622 119.769 120.400 -0.015 0.000 2.348 102 D HA 0.031 4.669 4.640 -0.003 0.000 0.211 102 D C 1.192 177.498 176.300 0.010 0.000 0.998 102 D CA 0.240 54.234 54.000 -0.011 0.000 0.873 102 D CB -0.079 40.716 40.800 -0.008 0.000 0.925 102 D HN 0.366 nan 8.370 nan 0.000 0.524 103 K N 1.722 122.142 120.400 0.033 0.000 2.466 103 K HA -0.073 4.245 4.320 -0.003 0.000 0.278 103 K C 0.255 176.880 176.600 0.042 0.000 1.048 103 K CA 0.417 56.733 56.287 0.048 0.000 1.088 103 K CB 0.408 32.957 32.500 0.083 0.000 0.884 103 K HN -0.102 nan 8.250 nan 0.000 0.478 104 Q N 0.000 119.818 119.800 0.031 0.000 2.315 104 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 104 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 104 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 104 Q HN 0.000 nan 8.270 nan 0.000 0.481