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 2vaj_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQVTISLSKV ELSVGESKFF TcTAIGEPES IDWYNPQGEK IISTQRVVVQ DATA SEQUENCE KEGVRSRLTI YNANIEDAGI YRcQATDAKG QTQEATVVLE IYQ 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.876 176.870 0.011 0.000 1.165 1 L CA 0.000 54.845 54.840 0.009 0.000 0.813 1 L CB 0.000 42.064 42.059 0.009 0.000 0.961 2 Q N 2.918 122.725 119.800 0.012 0.000 2.325 2 Q HA 0.608 4.949 4.340 0.002 0.000 0.270 2 Q C -1.248 174.762 176.000 0.016 0.000 1.020 2 Q CA -0.479 55.333 55.803 0.015 0.000 0.785 2 Q CB 3.179 31.926 28.738 0.015 0.000 1.259 2 Q HN 0.403 nan 8.270 nan 0.000 0.452 3 V N 2.768 122.693 119.914 0.019 0.000 2.459 3 V HA 0.665 4.786 4.120 0.002 0.000 0.295 3 V C -0.068 176.041 176.094 0.025 0.000 1.029 3 V CA -0.480 61.832 62.300 0.020 0.000 0.874 3 V CB 1.889 33.722 31.823 0.017 0.000 0.985 3 V HN 0.909 nan 8.190 nan 0.000 0.438 4 T N 2.191 116.761 114.554 0.027 0.000 2.933 4 T HA 0.729 5.080 4.350 0.002 0.000 0.305 4 T C -0.916 173.803 174.700 0.032 0.000 1.092 4 T CA -0.571 61.550 62.100 0.034 0.000 1.008 4 T CB 1.630 70.523 68.868 0.041 0.000 1.102 4 T HN 0.341 nan 8.240 nan 0.000 0.469 5 I N 3.184 123.775 120.570 0.035 0.000 2.330 5 I HA 0.498 4.669 4.170 0.002 0.000 0.289 5 I C 0.360 176.502 176.117 0.041 0.000 1.001 5 I CA -0.662 60.656 61.300 0.030 0.000 1.193 5 I CB 1.442 39.454 38.000 0.021 0.000 1.345 5 I HN 0.901 nan 8.210 nan 0.000 0.461 6 S N 6.532 122.258 115.700 0.043 0.000 2.566 6 S HA 0.840 5.311 4.470 0.002 0.000 0.298 6 S C -0.884 173.748 174.600 0.054 0.000 1.083 6 S CA -0.886 57.350 58.200 0.060 0.000 0.978 6 S CB 2.269 65.508 63.200 0.066 0.000 1.073 6 S HN 0.353 nan 8.310 nan 0.000 0.491 7 L N 1.668 122.933 121.223 0.070 0.000 2.334 7 L HA 0.562 4.903 4.340 0.002 0.000 0.273 7 L C 1.428 178.344 176.870 0.076 0.000 1.013 7 L CA -0.223 54.656 54.840 0.064 0.000 0.816 7 L CB 1.774 43.869 42.059 0.061 0.000 1.278 7 L HN 0.865 nan 8.230 nan 0.000 0.431 8 S N 0.559 116.296 115.700 0.060 0.000 2.355 8 S HA -0.039 4.431 4.470 0.002 0.000 0.222 8 S C 0.494 175.138 174.600 0.074 0.000 1.031 8 S CA 1.255 59.491 58.200 0.060 0.000 0.993 8 S CB 0.008 63.235 63.200 0.045 0.000 0.859 8 S HN 0.580 nan 8.310 nan 0.000 0.453 9 K N 0.254 120.699 120.400 0.076 0.000 2.542 9 K HA 0.510 4.830 4.320 0.002 0.000 0.259 9 K C -2.070 174.583 176.600 0.089 0.000 0.932 9 K CA -0.471 55.866 56.287 0.084 0.000 0.820 9 K CB 1.936 34.478 32.500 0.069 0.000 1.345 9 K HN -0.041 nan 8.250 nan 0.000 0.432 10 V N 2.716 122.695 119.914 0.109 0.000 2.604 10 V HA 0.356 4.477 4.120 0.002 0.000 0.305 10 V C -1.148 174.999 176.094 0.088 0.000 1.043 10 V CA -0.802 61.556 62.300 0.097 0.000 0.888 10 V CB 1.972 33.878 31.823 0.138 0.000 0.995 10 V HN 0.826 nan 8.190 nan 0.000 0.429 11 E N 4.153 124.402 120.200 0.082 0.000 2.175 11 E HA 0.676 5.027 4.350 0.002 0.000 0.278 11 E C -1.028 175.587 176.600 0.025 0.000 0.969 11 E CA -0.204 56.263 56.400 0.110 0.000 0.796 11 E CB 1.828 31.664 29.700 0.228 0.000 1.104 11 E HN 0.461 nan 8.360 nan 0.000 0.395 12 L N 1.726 122.880 121.223 -0.115 0.000 2.354 12 L HA 0.540 4.881 4.340 0.002 0.000 0.269 12 L C -0.330 176.112 176.870 -0.715 0.000 1.005 12 L CA -0.989 53.683 54.840 -0.280 0.000 0.819 12 L CB 2.097 44.060 42.059 -0.160 0.000 1.311 12 L HN 0.623 nan 8.230 nan 0.000 0.423 13 S N 1.118 116.360 115.700 -0.763 0.000 2.525 13 S HA 0.480 4.950 4.470 0.002 0.000 0.290 13 S C -0.270 174.119 174.600 -0.352 0.000 1.152 13 S CA -0.786 56.880 58.200 -0.889 0.000 1.072 13 S CB 1.752 64.639 63.200 -0.521 0.000 1.027 13 S HN 0.264 nan 8.310 nan 0.000 0.500 14 V N 3.500 123.276 119.914 -0.229 0.000 2.584 14 V HA 0.382 4.503 4.120 0.002 0.000 0.303 14 V C 1.678 177.732 176.094 -0.066 0.000 1.035 14 V CA 1.995 64.234 62.300 -0.101 0.000 1.172 14 V CB -0.171 31.626 31.823 -0.043 0.000 0.896 14 V HN 1.502 nan 8.190 nan 0.000 0.486 15 G N 3.499 112.272 108.800 -0.045 0.000 2.254 15 G HA2 -0.224 3.737 3.960 0.002 0.000 0.225 15 G HA3 -0.224 3.737 3.960 0.002 0.000 0.225 15 G C 0.347 175.234 174.900 -0.022 0.000 1.003 15 G CA 0.276 45.364 45.100 -0.020 0.000 0.622 15 G HN 0.761 nan 8.290 nan 0.000 0.507 16 E N 1.102 121.266 120.200 -0.059 0.000 2.391 16 E HA 0.567 4.918 4.350 0.002 0.000 0.255 16 E C 0.289 176.851 176.600 -0.063 0.000 1.187 16 E CA 0.338 56.698 56.400 -0.067 0.000 0.941 16 E CB 0.550 30.183 29.700 -0.112 0.000 1.010 16 E HN 0.627 nan 8.360 nan 0.000 0.458 17 S N 1.580 117.229 115.700 -0.085 0.000 2.546 17 S HA 0.601 5.072 4.470 0.002 0.000 0.274 17 S C -1.017 173.447 174.600 -0.227 0.000 1.121 17 S CA -1.068 57.052 58.200 -0.133 0.000 0.887 17 S CB 1.937 65.084 63.200 -0.089 0.000 1.094 17 S HN 0.538 nan 8.310 nan 0.000 0.474 18 K N 0.920 121.136 120.400 -0.307 0.000 2.546 18 K HA 0.645 4.966 4.320 0.002 0.000 0.264 18 K C -1.739 174.547 176.600 -0.523 0.000 0.937 18 K CA -0.943 55.056 56.287 -0.480 0.000 0.833 18 K CB 1.364 33.517 32.500 -0.577 0.000 1.378 18 K HN 0.683 nan 8.250 nan 0.000 0.432 19 F N 0.881 120.488 119.950 -0.571 0.000 2.492 19 F HA 0.713 5.242 4.527 0.002 0.000 0.327 19 F C -1.405 174.015 175.800 -0.634 0.000 1.079 19 F CA -1.019 56.695 58.000 -0.477 0.000 0.967 19 F CB 0.738 39.565 39.000 -0.288 0.000 1.169 19 F HN 0.215 nan 8.300 nan 0.000 0.472 20 F N 0.429 120.391 119.950 0.020 0.000 2.507 20 F HA 0.587 5.114 4.527 0.001 0.000 0.325 20 F C -0.157 175.779 175.800 0.225 0.000 1.116 20 F CA -0.951 57.075 58.000 0.043 0.000 0.930 20 F CB 2.441 41.393 39.000 -0.080 0.000 1.146 20 F HN 0.501 nan 8.300 nan 0.000 0.447 21 T N 2.096 116.928 114.554 0.464 0.000 2.771 21 T HA 0.319 4.670 4.350 0.002 0.000 0.281 21 T C -0.966 173.994 174.700 0.434 0.000 0.982 21 T CA -0.477 61.878 62.100 0.424 0.000 0.978 21 T CB 1.145 70.186 68.868 0.288 0.000 0.930 21 T HN 0.757 nan 8.240 nan 0.000 0.447 22 c N 4.447 123.332 118.600 0.476 0.000 2.329 22 c HA 0.789 5.360 4.570 0.002 0.000 0.329 22 c C 0.006 174.163 174.090 0.112 0.000 1.275 22 c CA -0.214 56.238 56.329 0.205 0.000 1.726 22 c CB -0.418 42.029 42.510 -0.105 0.000 2.291 22 c HN 0.965 nan 8.230 nan 0.000 0.514 23 T N 4.454 119.040 114.554 0.055 0.000 2.848 23 T HA 0.691 5.042 4.350 0.002 0.000 0.285 23 T C -0.465 174.239 174.700 0.007 0.000 0.995 23 T CA -0.306 61.818 62.100 0.041 0.000 0.970 23 T CB 1.526 70.424 68.868 0.051 0.000 0.976 23 T HN 1.022 nan 8.240 nan 0.000 0.441 24 A N 3.982 126.803 122.820 0.002 0.000 2.277 24 A HA 0.658 4.979 4.320 0.002 0.000 0.318 24 A C -0.252 177.333 177.584 0.001 0.000 1.339 24 A CA -0.723 51.309 52.037 -0.008 0.000 0.875 24 A CB 0.014 19.004 19.000 -0.018 0.000 1.158 24 A HN 0.722 nan 8.150 nan 0.000 0.514 25 I N 2.673 123.244 120.570 0.002 0.000 2.325 25 I HA 0.647 4.818 4.170 0.002 0.000 0.291 25 I C 0.936 177.053 176.117 0.001 0.000 1.019 25 I CA 0.627 61.929 61.300 0.004 0.000 1.302 25 I CB 0.197 38.201 38.000 0.007 0.000 1.401 25 I HN 0.949 nan 8.210 nan 0.000 0.485 26 G N 6.357 115.158 108.800 0.002 0.000 2.332 26 G HA2 0.010 3.971 3.960 0.002 0.000 0.265 26 G HA3 0.010 3.971 3.960 0.002 0.000 0.265 26 G C -0.729 174.172 174.900 0.002 0.000 1.329 26 G CA -0.675 44.425 45.100 0.001 0.000 0.949 26 G HN 0.433 nan 8.290 nan 0.000 0.476 27 E N 2.138 122.339 120.200 0.001 0.000 2.698 27 E HA 0.257 4.608 4.350 0.002 0.000 0.242 27 E C -2.101 174.500 176.600 0.002 0.000 1.243 27 E CA -1.434 54.967 56.400 0.002 0.000 1.483 27 E CB 0.676 30.378 29.700 0.002 0.000 1.495 27 E HN 0.319 nan 8.360 nan 0.000 0.440 28 P HA -0.051 nan 4.420 nan 0.000 0.264 28 P C 0.256 177.558 177.300 0.004 0.000 1.193 28 P CA 0.414 63.514 63.100 -0.000 0.000 0.763 28 P CB 1.452 33.151 31.700 -0.002 0.000 0.810 29 E N 1.053 121.255 120.200 0.004 0.000 2.166 29 E HA 0.045 4.396 4.350 0.002 0.000 0.192 29 E C -0.127 176.479 176.600 0.010 0.000 0.967 29 E CA 0.552 56.956 56.400 0.007 0.000 0.840 29 E CB 0.462 30.166 29.700 0.007 0.000 0.795 29 E HN 0.446 nan 8.360 nan 0.000 0.470 30 S N -0.351 115.355 115.700 0.009 0.000 2.569 30 S HA 0.567 5.038 4.470 0.002 0.000 0.280 30 S C -0.669 173.933 174.600 0.003 0.000 1.111 30 S CA -0.671 57.536 58.200 0.012 0.000 0.887 30 S CB 1.961 65.172 63.200 0.018 0.000 1.095 30 S HN 0.124 nan 8.310 nan 0.000 0.476 31 I N 2.165 122.736 120.570 0.002 0.000 2.512 31 I HA 0.434 4.605 4.170 0.002 0.000 0.287 31 I C -1.381 174.716 176.117 -0.033 0.000 1.069 31 I CA -0.564 60.716 61.300 -0.034 0.000 1.056 31 I CB 1.958 39.937 38.000 -0.035 0.000 1.229 31 I HN 0.466 nan 8.210 nan 0.000 0.429 32 D N 4.304 124.657 120.400 -0.079 0.000 2.490 32 D HA 0.398 5.039 4.640 0.002 0.000 0.232 32 D C -1.432 174.744 176.300 -0.206 0.000 1.053 32 D CA -0.343 53.601 54.000 -0.093 0.000 0.914 32 D CB 2.335 43.052 40.800 -0.138 0.000 1.431 32 D HN 0.230 nan 8.370 nan 0.000 0.483 33 W N 0.641 121.830 121.300 -0.185 0.000 2.520 33 W HA 0.410 5.072 4.660 0.002 0.000 0.323 33 W C -0.577 175.755 176.519 -0.313 0.000 1.062 33 W CA -0.615 56.669 57.345 -0.102 0.000 1.215 33 W CB 0.918 30.369 29.460 -0.015 0.000 1.340 33 W HN 0.180 nan 8.180 nan 0.000 0.516 34 Y N 3.697 124.126 120.300 0.214 0.000 2.341 34 Y HA 0.207 4.758 4.550 0.001 0.000 0.338 34 Y C 0.749 176.653 175.900 0.006 0.000 0.965 34 Y CA -1.273 56.878 58.100 0.085 0.000 1.108 34 Y CB 0.942 39.408 38.460 0.010 0.000 1.180 34 Y HN 0.392 nan 8.280 nan 0.000 0.458 35 N N 3.119 121.831 118.700 0.021 0.000 2.381 35 N HA 0.170 4.911 4.740 0.002 0.000 0.254 35 N C -2.502 172.791 175.510 -0.362 0.000 1.264 35 N CA -2.142 50.715 53.050 -0.321 0.000 0.942 35 N CB 0.584 38.963 38.487 -0.180 0.000 1.190 35 N HN 0.232 nan 8.380 nan 0.000 0.495 36 P HA 0.021 nan 4.420 nan 0.000 0.250 36 P C -0.144 177.063 177.300 -0.155 0.000 1.239 36 P CA 1.042 63.943 63.100 -0.332 0.000 0.756 36 P CB 0.058 31.568 31.700 -0.317 0.000 1.013 37 Q N -2.394 117.337 119.800 -0.116 0.000 2.164 37 Q HA 0.399 4.740 4.340 0.002 0.000 0.226 37 Q C 1.316 177.303 176.000 -0.020 0.000 0.813 37 Q CA 0.481 56.251 55.803 -0.054 0.000 0.978 37 Q CB 0.374 29.088 28.738 -0.041 0.000 1.149 37 Q HN 0.145 nan 8.270 nan 0.000 0.489 38 G N 0.311 109.111 108.800 -0.001 0.000 2.184 38 G HA2 -0.210 3.751 3.960 0.002 0.000 0.206 38 G HA3 -0.210 3.751 3.960 0.002 0.000 0.206 38 G C -0.289 174.711 174.900 0.167 0.000 0.995 38 G CA -0.481 44.643 45.100 0.041 0.000 0.651 38 G HN 0.250 nan 8.290 nan 0.000 0.511 39 E N 0.732 121.020 120.200 0.147 0.000 2.175 39 E HA 0.409 4.760 4.350 0.002 0.000 0.278 39 E C 0.181 176.840 176.600 0.098 0.000 0.969 39 E CA -0.824 55.664 56.400 0.147 0.000 0.796 39 E CB 1.622 31.355 29.700 0.056 0.000 1.104 39 E HN 0.328 nan 8.360 nan 0.000 0.395 40 K N 3.854 124.241 120.400 -0.021 0.000 2.466 40 K HA -0.006 4.315 4.320 0.002 0.000 0.278 40 K C -0.423 176.085 176.600 -0.152 0.000 1.048 40 K CA -0.009 56.039 56.287 -0.399 0.000 1.088 40 K CB 0.155 32.427 32.500 -0.381 0.000 0.884 40 K HN 0.456 nan 8.250 nan 0.000 0.478 41 I N 5.613 126.118 120.570 -0.108 0.000 2.517 41 I HA -0.000 4.171 4.170 0.002 0.000 0.285 41 I C 0.014 176.124 176.117 -0.011 0.000 1.106 41 I CA -0.263 61.030 61.300 -0.011 0.000 1.402 41 I CB 0.330 38.361 38.000 0.051 0.000 1.399 41 I HN 0.537 nan 8.210 nan 0.000 0.535 42 I N 5.897 126.466 120.570 -0.003 0.000 2.336 42 I HA 0.108 4.279 4.170 0.002 0.000 0.292 42 I C 0.532 176.654 176.117 0.010 0.000 0.991 42 I CA 0.278 61.579 61.300 0.002 0.000 1.227 42 I CB 1.414 39.415 38.000 0.001 0.000 1.366 42 I HN 0.477 nan 8.210 nan 0.000 0.466 43 S N 4.060 119.767 115.700 0.011 0.000 2.593 43 S HA 0.101 4.572 4.470 0.002 0.000 0.300 43 S C 0.650 175.260 174.600 0.016 0.000 1.267 43 S CA 0.161 58.370 58.200 0.016 0.000 1.065 43 S CB -0.109 63.100 63.200 0.015 0.000 0.807 43 S HN 0.821 nan 8.310 nan 0.000 0.499 44 T N 1.204 115.773 114.554 0.024 0.000 2.769 44 T HA 0.344 4.695 4.350 0.002 0.000 0.258 44 T C 0.809 175.516 174.700 0.012 0.000 1.008 44 T CA -0.676 61.434 62.100 0.018 0.000 1.021 44 T CB 0.460 69.342 68.868 0.022 0.000 1.788 44 T HN 0.368 nan 8.240 nan 0.000 0.577 45 Q N -0.492 119.306 119.800 -0.003 0.000 2.424 45 Q HA 0.200 4.541 4.340 0.002 0.000 0.204 45 Q C 1.898 177.865 176.000 -0.055 0.000 0.933 45 Q CA 0.601 56.380 55.803 -0.040 0.000 0.929 45 Q CB 0.269 28.977 28.738 -0.049 0.000 1.037 45 Q HN 0.647 nan 8.270 nan 0.000 0.511 46 R N -0.684 119.835 120.500 0.031 0.000 2.412 46 R HA 0.185 4.526 4.340 0.002 0.000 0.212 46 R C -0.430 176.023 176.300 0.255 0.000 0.878 46 R CA 0.262 56.428 56.100 0.110 0.000 1.022 46 R CB 1.272 31.615 30.300 0.073 0.000 1.265 46 R HN -0.148 nan 8.270 nan 0.000 0.620 47 V N 2.416 122.423 119.914 0.154 0.000 2.380 47 V HA 0.376 4.497 4.120 0.002 0.000 0.286 47 V C -0.675 175.468 176.094 0.081 0.000 1.015 47 V CA -0.696 61.674 62.300 0.116 0.000 0.834 47 V CB 1.645 33.508 31.823 0.066 0.000 1.009 47 V HN -0.124 nan 8.190 nan 0.000 0.428 48 V N 5.328 125.300 119.914 0.096 0.000 2.547 48 V HA 0.622 4.743 4.120 0.002 0.000 0.299 48 V C -0.195 175.883 176.094 -0.028 0.000 1.040 48 V CA -0.716 61.619 62.300 0.058 0.000 0.913 48 V CB 2.177 34.079 31.823 0.132 0.000 0.992 48 V HN 0.646 nan 8.190 nan 0.000 0.449 49 V N 4.652 124.550 119.914 -0.028 0.000 2.444 49 V HA 0.665 4.786 4.120 0.002 0.000 0.294 49 V C -0.799 175.299 176.094 0.008 0.000 1.022 49 V CA -0.229 62.044 62.300 -0.045 0.000 0.850 49 V CB 1.680 33.485 31.823 -0.031 0.000 0.992 49 V HN 1.002 nan 8.190 nan 0.000 0.426 50 Q N 5.983 125.786 119.800 0.005 0.000 2.327 50 Q HA 0.424 4.765 4.340 0.002 0.000 0.270 50 Q C -0.681 175.341 176.000 0.037 0.000 1.022 50 Q CA -0.542 55.269 55.803 0.013 0.000 0.773 50 Q CB 2.079 30.808 28.738 -0.016 0.000 1.251 50 Q HN 0.849 nan 8.270 nan 0.000 0.457 51 K N 2.228 122.659 120.400 0.050 0.000 2.349 51 K HA 0.156 4.477 4.320 0.002 0.000 0.288 51 K C -0.720 175.902 176.600 0.036 0.000 1.058 51 K CA -0.085 56.239 56.287 0.062 0.000 0.953 51 K CB 0.696 33.232 32.500 0.061 0.000 0.997 51 K HN 0.574 nan 8.250 nan 0.000 0.477 52 E N 3.706 123.929 120.200 0.037 0.000 3.312 52 E HA 0.180 4.531 4.350 0.002 0.000 0.215 52 E C 0.452 177.066 176.600 0.023 0.000 1.160 52 E CA -0.369 56.042 56.400 0.018 0.000 1.267 52 E CB 0.740 30.442 29.700 0.003 0.000 1.361 52 E HN 1.067 nan 8.360 nan 0.000 0.433 53 G N 0.738 109.551 108.800 0.023 0.000 2.559 53 G HA2 -0.384 3.577 3.960 0.002 0.000 0.282 53 G HA3 -0.384 3.577 3.960 0.002 0.000 0.282 53 G C 0.898 175.814 174.900 0.027 0.000 1.177 53 G CA 0.028 45.141 45.100 0.021 0.000 0.960 53 G HN 0.304 nan 8.290 nan 0.000 0.540 54 V N 1.602 121.532 119.914 0.026 0.000 3.573 54 V HA 0.310 4.431 4.120 0.002 0.000 0.270 54 V C 1.324 177.440 176.094 0.038 0.000 1.221 54 V CA 1.841 64.157 62.300 0.026 0.000 1.163 54 V CB -0.879 30.957 31.823 0.021 0.000 0.847 54 V HN 0.532 nan 8.190 nan 0.000 0.468 55 R N 0.007 120.538 120.500 0.051 0.000 2.807 55 R HA 0.696 5.037 4.340 0.002 0.000 0.276 55 R C -0.570 175.797 176.300 0.112 0.000 0.979 55 R CA -0.214 55.935 56.100 0.081 0.000 0.928 55 R CB 2.179 32.527 30.300 0.080 0.000 1.191 55 R HN 0.225 nan 8.270 nan 0.000 0.471 56 S N 1.293 117.109 115.700 0.193 0.000 2.532 56 S HA 0.404 4.875 4.470 0.002 0.000 0.299 56 S C -0.903 173.936 174.600 0.398 0.000 1.105 56 S CA -0.882 57.493 58.200 0.293 0.000 1.018 56 S CB 1.239 64.672 63.200 0.389 0.000 1.021 56 S HN 0.598 nan 8.310 nan 0.000 0.483 57 R N 3.951 124.569 120.500 0.197 0.000 2.265 57 R HA 0.530 4.871 4.340 0.002 0.000 0.328 57 R C -1.331 174.885 176.300 -0.141 0.000 0.969 57 R CA -0.750 55.387 56.100 0.061 0.000 0.832 57 R CB 0.834 31.087 30.300 -0.079 0.000 1.139 57 R HN 0.643 nan 8.270 nan 0.000 0.457 58 L N 4.145 125.103 121.223 -0.441 0.000 2.257 58 L HA 0.402 4.743 4.340 0.002 0.000 0.290 58 L C -1.063 175.662 176.870 -0.241 0.000 1.044 58 L CA 0.378 54.814 54.840 -0.673 0.000 0.810 58 L CB 1.867 42.940 42.059 -1.643 0.000 1.193 58 L HN 0.553 nan 8.230 nan 0.000 0.425 59 T N 6.840 121.290 114.554 -0.174 0.000 2.772 59 T HA 0.522 4.873 4.350 0.002 0.000 0.288 59 T C -0.006 174.566 174.700 -0.214 0.000 0.994 59 T CA -0.047 61.946 62.100 -0.179 0.000 0.951 59 T CB 0.442 69.146 68.868 -0.273 0.000 0.933 59 T HN 0.433 nan 8.240 nan 0.000 0.447 60 I N 4.223 124.688 120.570 -0.175 0.000 2.304 60 I HA 0.317 4.488 4.170 0.002 0.000 0.291 60 I C -0.532 175.469 176.117 -0.193 0.000 1.018 60 I CA -0.623 60.611 61.300 -0.109 0.000 1.260 60 I CB 0.438 38.418 38.000 -0.033 0.000 1.390 60 I HN 0.568 nan 8.210 nan 0.000 0.475 61 Y N 4.318 124.616 120.300 -0.003 0.000 2.403 61 Y HA 0.200 4.751 4.550 0.001 0.000 0.323 61 Y C 1.137 177.029 175.900 -0.013 0.000 1.226 61 Y CA -0.624 57.471 58.100 -0.009 0.000 1.235 61 Y CB 0.550 39.006 38.460 -0.008 0.000 1.248 61 Y HN 0.617 nan 8.280 nan 0.000 0.489 62 N N 0.916 119.711 118.700 0.158 0.000 2.678 62 N HA -0.218 4.523 4.740 0.002 0.000 0.268 62 N C -0.813 174.721 175.510 0.041 0.000 1.010 62 N CA 0.271 53.368 53.050 0.078 0.000 0.784 62 N CB -0.778 37.754 38.487 0.075 0.000 0.905 62 N HN 0.840 nan 8.380 nan 0.000 0.552 63 A N 1.551 124.377 122.820 0.009 0.000 2.561 63 A HA 0.318 4.639 4.320 0.002 0.000 0.234 63 A C 0.753 178.331 177.584 -0.010 0.000 1.055 63 A CA 0.593 52.625 52.037 -0.007 0.000 0.756 63 A CB 0.090 19.062 19.000 -0.046 0.000 0.986 63 A HN 0.876 nan 8.150 nan 0.000 0.505 64 N N -0.419 118.284 118.700 0.004 0.000 2.405 64 N HA 0.428 5.169 4.740 0.002 0.000 0.285 64 N C 0.455 175.970 175.510 0.009 0.000 1.262 64 N CA -0.367 52.686 53.050 0.005 0.000 0.773 64 N CB 0.755 39.252 38.487 0.017 0.000 1.490 64 N HN 0.614 nan 8.380 nan 0.000 0.486 65 I N -3.759 116.817 120.570 0.010 0.000 2.623 65 I HA -0.125 4.046 4.170 0.002 0.000 0.261 65 I C 1.288 177.423 176.117 0.030 0.000 1.204 65 I CA 1.437 62.747 61.300 0.018 0.000 1.444 65 I CB -0.136 37.877 38.000 0.021 0.000 1.094 65 I HN 0.698 nan 8.210 nan 0.000 0.451 66 E N 1.070 121.289 120.200 0.032 0.000 2.442 66 E HA -0.121 4.230 4.350 0.002 0.000 0.195 66 E C 1.065 177.699 176.600 0.057 0.000 1.030 66 E CA 0.180 56.602 56.400 0.037 0.000 0.869 66 E CB 0.149 29.866 29.700 0.029 0.000 0.857 66 E HN 0.508 nan 8.360 nan 0.000 0.505 67 D N 0.964 121.410 120.400 0.076 0.000 2.348 67 D HA -0.008 4.633 4.640 0.002 0.000 0.216 67 D C 0.579 177.000 176.300 0.202 0.000 0.970 67 D CA 0.308 54.394 54.000 0.143 0.000 0.889 67 D CB -0.034 40.835 40.800 0.115 0.000 0.912 67 D HN 0.171 nan 8.370 nan 0.000 0.524 68 A N 0.299 123.193 122.820 0.124 0.000 2.536 68 A HA 0.431 4.751 4.320 0.002 0.000 0.234 68 A C 1.105 178.776 177.584 0.145 0.000 1.076 68 A CA 0.940 53.054 52.037 0.128 0.000 0.769 68 A CB 0.036 19.082 19.000 0.076 0.000 1.020 68 A HN 0.357 nan 8.150 nan 0.000 0.508 69 G N -0.953 107.938 108.800 0.150 0.000 2.343 69 G HA2 0.207 4.168 3.960 0.002 0.000 0.465 69 G HA3 0.207 4.168 3.960 0.002 0.000 0.465 69 G C -0.708 174.282 174.900 0.150 0.000 1.282 69 G CA -0.481 44.671 45.100 0.087 0.000 0.996 69 G HN 1.009 nan 8.290 nan 0.000 0.521 70 I N 0.789 121.387 120.570 0.046 0.000 2.342 70 I HA 0.411 4.582 4.170 0.002 0.000 0.291 70 I C -0.303 175.831 176.117 0.028 0.000 1.010 70 I CA -0.432 60.923 61.300 0.091 0.000 1.308 70 I CB 0.885 38.905 38.000 0.033 0.000 1.400 70 I HN 0.428 nan 8.210 nan 0.000 0.488 71 Y N 5.270 125.581 120.300 0.018 0.000 2.387 71 Y HA 0.539 5.090 4.550 0.001 0.000 0.336 71 Y C 0.132 176.090 175.900 0.097 0.000 1.067 71 Y CA -0.838 57.306 58.100 0.075 0.000 1.114 71 Y CB 1.615 40.102 38.460 0.044 0.000 1.208 71 Y HN 0.424 nan 8.280 nan 0.000 0.458 72 R N 1.425 122.071 120.500 0.242 0.000 2.514 72 R HA 0.531 4.872 4.340 0.002 0.000 0.301 72 R C -1.388 174.902 176.300 -0.017 0.000 0.962 72 R CA -0.641 55.522 56.100 0.104 0.000 0.882 72 R CB 1.679 32.020 30.300 0.068 0.000 1.143 72 R HN 0.701 nan 8.270 nan 0.000 0.452 73 c N 2.670 121.077 118.600 -0.321 0.000 2.341 73 c HA 0.445 5.016 4.570 0.002 0.000 0.338 73 c C -0.567 173.361 174.090 -0.270 0.000 1.257 73 c CA -0.203 55.732 56.329 -0.656 0.000 1.883 73 c CB 0.824 42.746 42.510 -0.980 0.000 2.334 73 c HN 0.869 nan 8.230 nan 0.000 0.524 74 Q N 3.888 123.585 119.800 -0.171 0.000 2.274 74 Q HA 0.670 5.011 4.340 0.002 0.000 0.268 74 Q C -0.979 174.995 176.000 -0.044 0.000 1.015 74 Q CA -0.254 55.521 55.803 -0.046 0.000 0.775 74 Q CB 1.694 30.481 28.738 0.081 0.000 1.256 74 Q HN 0.997 nan 8.270 nan 0.000 0.442 75 A N 2.588 125.376 122.820 -0.053 0.000 2.306 75 A HA 0.875 5.195 4.320 0.002 0.000 0.330 75 A C -0.743 176.831 177.584 -0.016 0.000 1.146 75 A CA -0.414 51.601 52.037 -0.037 0.000 0.827 75 A CB 1.789 20.763 19.000 -0.043 0.000 1.178 75 A HN 0.656 nan 8.150 nan 0.000 0.490 76 T N 1.762 116.312 114.554 -0.006 0.000 3.031 76 T HA 0.436 4.787 4.350 0.002 0.000 0.305 76 T C -0.689 174.011 174.700 -0.000 0.000 0.985 76 T CA -0.449 61.651 62.100 -0.000 0.000 1.008 76 T CB 0.978 69.852 68.868 0.011 0.000 1.005 76 T HN 0.883 nan 8.240 nan 0.000 0.444 77 D N 2.201 122.600 120.400 -0.003 0.000 2.414 77 D HA 0.514 5.155 4.640 0.002 0.000 0.259 77 D C 1.378 177.679 176.300 0.001 0.000 1.269 77 D CA -0.618 53.382 54.000 -0.001 0.000 1.028 77 D CB 0.605 41.403 40.800 -0.003 0.000 1.093 77 D HN 0.407 nan 8.370 nan 0.000 0.545 78 A N -0.769 122.051 122.820 0.001 0.000 2.208 78 A HA 0.013 4.334 4.320 0.002 0.000 0.209 78 A C 1.357 178.942 177.584 0.002 0.000 1.161 78 A CA 0.392 52.431 52.037 0.003 0.000 0.782 78 A CB -0.434 18.568 19.000 0.003 0.000 0.816 78 A HN 0.489 nan 8.150 nan 0.000 0.477 79 K N -0.721 119.679 120.400 0.000 0.000 2.570 79 K HA 0.319 4.640 4.320 0.002 0.000 0.210 79 K C 0.899 177.498 176.600 -0.001 0.000 1.048 79 K CA 0.386 56.673 56.287 -0.000 0.000 1.167 79 K CB 0.057 32.556 32.500 -0.001 0.000 0.892 79 K HN 0.477 nan 8.250 nan 0.000 0.480 80 G N 1.499 110.299 108.800 -0.000 0.000 2.155 80 G HA2 -0.330 3.631 3.960 0.002 0.000 0.257 80 G HA3 -0.330 3.631 3.960 0.002 0.000 0.257 80 G C -0.252 174.645 174.900 -0.004 0.000 0.983 80 G CA 0.150 45.250 45.100 -0.000 0.000 0.676 80 G HN 0.440 nan 8.290 nan 0.000 0.528 81 Q N 0.858 120.655 119.800 -0.006 0.000 2.261 81 Q HA 0.548 4.889 4.340 0.002 0.000 0.252 81 Q C 0.591 176.583 176.000 -0.012 0.000 0.915 81 Q CA 0.232 56.029 55.803 -0.010 0.000 0.915 81 Q CB 1.306 30.038 28.738 -0.010 0.000 1.204 81 Q HN 0.525 nan 8.270 nan 0.000 0.421 82 T N -0.553 113.990 114.554 -0.018 0.000 2.937 82 T HA 0.641 4.992 4.350 0.002 0.000 0.283 82 T C -0.494 174.188 174.700 -0.029 0.000 1.012 82 T CA -0.744 61.342 62.100 -0.023 0.000 0.997 82 T CB 1.987 70.837 68.868 -0.031 0.000 1.136 82 T HN 0.493 nan 8.240 nan 0.000 0.551 83 Q N -0.170 119.609 119.800 -0.035 0.000 2.594 83 Q HA 0.445 4.786 4.340 0.002 0.000 0.278 83 Q C -1.999 173.970 176.000 -0.053 0.000 0.961 83 Q CA -0.569 55.210 55.803 -0.039 0.000 0.844 83 Q CB 1.819 30.538 28.738 -0.031 0.000 1.475 83 Q HN 1.042 nan 8.270 nan 0.000 0.389 84 E N 0.902 121.068 120.200 -0.057 0.000 2.433 84 E HA 0.946 5.297 4.350 0.002 0.000 0.278 84 E C -1.604 174.956 176.600 -0.066 0.000 0.976 84 E CA -1.214 55.142 56.400 -0.074 0.000 0.793 84 E CB 1.593 31.244 29.700 -0.080 0.000 1.311 84 E HN 0.612 nan 8.360 nan 0.000 0.460 85 A N 0.876 123.645 122.820 -0.085 0.000 2.449 85 A HA 0.723 5.044 4.320 0.002 0.000 0.302 85 A C -0.714 176.844 177.584 -0.044 0.000 1.048 85 A CA -0.344 51.660 52.037 -0.055 0.000 0.708 85 A CB 1.896 20.864 19.000 -0.053 0.000 1.274 85 A HN 0.718 nan 8.150 nan 0.000 0.410 86 T N -0.986 113.569 114.554 0.002 0.000 2.824 86 T HA 0.661 5.012 4.350 0.002 0.000 0.282 86 T C -0.917 173.828 174.700 0.075 0.000 0.993 86 T CA -0.681 61.443 62.100 0.040 0.000 0.967 86 T CB 1.246 70.134 68.868 0.032 0.000 0.960 86 T HN 1.493 nan 8.240 nan 0.000 0.441 87 V N 3.592 123.577 119.914 0.118 0.000 2.715 87 V HA 0.733 4.854 4.120 0.002 0.000 0.310 87 V C -0.854 175.313 176.094 0.123 0.000 1.054 87 V CA -0.717 61.654 62.300 0.117 0.000 0.928 87 V CB 2.067 33.971 31.823 0.134 0.000 1.007 87 V HN 0.956 nan 8.190 nan 0.000 0.437 88 V N 7.086 127.065 119.914 0.109 0.000 2.370 88 V HA 0.443 4.564 4.120 0.002 0.000 0.279 88 V C -0.254 175.905 176.094 0.109 0.000 1.029 88 V CA -0.555 61.816 62.300 0.117 0.000 0.870 88 V CB 1.284 33.161 31.823 0.090 0.000 0.984 88 V HN 0.693 nan 8.190 nan 0.000 0.451 89 L N 5.221 126.524 121.223 0.133 0.000 2.282 89 L HA 0.588 4.929 4.340 0.002 0.000 0.288 89 L C -0.022 176.910 176.870 0.104 0.000 1.033 89 L CA 0.132 55.025 54.840 0.089 0.000 0.807 89 L CB 1.439 43.501 42.059 0.005 0.000 1.209 89 L HN 0.871 nan 8.230 nan 0.000 0.423 90 E N 5.500 125.749 120.200 0.082 0.000 2.195 90 E HA 0.534 4.885 4.350 0.002 0.000 0.271 90 E C -1.518 175.107 176.600 0.041 0.000 0.923 90 E CA -0.753 55.694 56.400 0.078 0.000 0.790 90 E CB 1.448 31.206 29.700 0.097 0.000 1.155 90 E HN 0.489 nan 8.360 nan 0.000 0.402 91 I N 4.869 125.457 120.570 0.031 0.000 2.382 91 I HA 0.241 4.412 4.170 0.002 0.000 0.286 91 I C -0.787 175.337 176.117 0.012 0.000 1.002 91 I CA -0.852 60.422 61.300 -0.043 0.000 1.135 91 I CB 0.306 38.288 38.000 -0.029 0.000 1.288 91 I HN 0.587 nan 8.210 nan 0.000 0.448 92 Y N 5.103 125.415 120.300 0.020 0.000 2.496 92 Y HA 0.756 5.307 4.550 0.001 0.000 0.331 92 Y C 0.137 176.045 175.900 0.013 0.000 1.140 92 Y CA -1.083 57.026 58.100 0.015 0.000 1.166 92 Y CB 0.972 39.439 38.460 0.011 0.000 1.249 92 Y HN 0.751 nan 8.280 nan 0.000 0.479 93 Q N 0.000 119.983 119.800 0.304 0.000 2.315 93 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 93 Q CA 0.000 55.915 55.803 0.187 0.000 1.022 93 Q CB 0.000 28.870 28.738 0.220 0.000 1.108 93 Q HN 0.000 nan 8.270 nan 0.000 0.481