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 2vqg_1_E DATA FIRST_RESID 14 DATA SEQUENCE SPQYNWVAcG ILEGGLKAAG VLEEGQYNRE LAEAIAAKGE GFWTTQFPQI DATA SEQUENCE GDWNEDQAAA LADRAQTcGL VKADTY 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 14 S HA 0.000 nan 4.470 nan 0.000 0.000 14 S C 0.000 174.709 174.600 0.181 0.000 0.000 14 S CA 0.000 58.314 58.200 0.190 0.000 0.000 14 S CB 0.000 63.253 63.200 0.088 0.000 0.000 15 P HA -0.061 nan 4.420 nan 0.000 0.226 15 P C 1.149 178.449 177.300 -0.000 0.000 1.153 15 P CA 1.014 64.142 63.100 0.047 0.000 0.777 15 P CB -0.099 31.611 31.700 0.018 0.000 0.794 16 Q N -0.567 119.206 119.800 -0.044 0.000 2.437 16 Q HA -0.130 4.210 4.340 0.000 0.000 0.210 16 Q C 0.247 176.042 176.000 -0.343 0.000 0.972 16 Q CA 0.802 56.474 55.803 -0.218 0.000 0.903 16 Q CB -0.296 28.252 28.738 -0.315 0.000 0.967 16 Q HN 0.262 nan 8.270 nan 0.000 0.486 17 Y N 1.561 121.852 120.300 -0.014 0.000 2.833 17 Y HA 0.190 4.740 4.550 0.000 0.000 0.339 17 Y C -0.285 175.622 175.900 0.011 0.000 1.032 17 Y CA -1.051 57.047 58.100 -0.003 0.000 1.450 17 Y CB -0.258 38.205 38.460 0.005 0.000 1.296 17 Y HN 0.294 nan 8.280 nan 0.000 0.535 18 N N -1.669 117.066 118.700 0.059 0.000 2.379 18 N HA -0.024 4.716 4.740 0.000 0.000 0.260 18 N C 1.127 176.667 175.510 0.051 0.000 1.254 18 N CA -0.718 52.361 53.050 0.049 0.000 0.958 18 N CB 0.194 38.645 38.487 -0.059 0.000 1.208 18 N HN 0.359 nan 8.380 nan 0.000 0.532 19 W N -0.396 120.920 121.300 0.026 0.000 2.425 19 W HA -0.031 4.629 4.660 0.000 0.000 0.277 19 W C 0.301 176.827 176.519 0.011 0.000 1.231 19 W CA 0.205 57.562 57.345 0.021 0.000 1.248 19 W CB -1.123 28.346 29.460 0.015 0.000 1.117 19 W HN 0.220 nan 8.180 nan 0.000 0.568 20 V N 2.541 121.988 119.914 -0.778 0.000 2.283 20 V HA -0.227 3.893 4.120 0.000 0.000 0.243 20 V C 3.094 179.009 176.094 -0.298 0.000 1.039 20 V CA 2.729 64.575 62.300 -0.758 0.000 1.016 20 V CB -1.491 29.791 31.823 -0.902 0.000 0.650 20 V HN 0.218 nan 8.190 nan 0.000 0.449 21 A N -0.752 121.926 122.820 -0.238 0.000 1.892 21 A HA -0.295 4.025 4.320 0.000 0.000 0.218 21 A C 2.341 179.883 177.584 -0.071 0.000 1.188 21 A CA 2.487 54.434 52.037 -0.150 0.000 0.631 21 A CB -1.256 17.640 19.000 -0.174 0.000 0.822 21 A HN 0.600 nan 8.150 nan 0.000 0.447 22 c N -1.140 117.456 118.600 -0.007 0.000 2.440 22 c HA 0.054 4.624 4.570 0.000 0.000 0.278 22 c C 2.970 177.102 174.090 0.070 0.000 1.295 22 c CA 0.440 56.808 56.329 0.065 0.000 1.738 22 c CB -1.627 40.963 42.510 0.132 0.000 1.987 22 c HN 0.725 nan 8.230 nan 0.000 0.492 23 G N 0.623 109.476 108.800 0.087 0.000 2.402 23 G HA2 -0.146 3.814 3.960 0.000 0.000 0.216 23 G HA3 -0.146 3.814 3.960 0.000 0.000 0.216 23 G C 1.465 176.394 174.900 0.049 0.000 1.162 23 G CA 0.712 45.876 45.100 0.107 0.000 0.777 23 G HN 0.525 nan 8.290 nan 0.000 0.539 24 I N 0.085 120.656 120.570 0.002 0.000 2.163 24 I HA -0.153 4.017 4.170 0.000 0.000 0.243 24 I C 2.593 178.710 176.117 0.001 0.000 1.085 24 I CA 0.683 61.977 61.300 -0.011 0.000 1.347 24 I CB -0.276 37.697 38.000 -0.045 0.000 1.044 24 I HN 0.172 nan 8.210 nan 0.000 0.408 25 L N 1.096 122.320 121.223 0.001 0.000 2.012 25 L HA -0.262 4.078 4.340 0.000 0.000 0.210 25 L C 2.494 179.378 176.870 0.024 0.000 1.073 25 L CA 2.060 56.906 54.840 0.011 0.000 0.748 25 L CB -0.759 41.310 42.059 0.018 0.000 0.891 25 L HN 0.287 nan 8.230 nan 0.000 0.431 26 E N -0.993 119.228 120.200 0.035 0.000 2.058 26 E HA -0.217 4.133 4.350 0.000 0.000 0.194 26 E C 2.079 178.697 176.600 0.031 0.000 0.997 26 E CA 1.359 57.781 56.400 0.036 0.000 0.801 26 E CB -0.579 29.149 29.700 0.047 0.000 0.746 26 E HN 0.614 nan 8.360 nan 0.000 0.450 27 G N 0.034 108.853 108.800 0.032 0.000 2.418 27 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 27 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 27 G C 1.562 176.475 174.900 0.022 0.000 1.158 27 G CA 0.746 45.863 45.100 0.028 0.000 0.771 27 G HN 0.445 nan 8.290 nan 0.000 0.545 28 G N 0.807 109.618 108.800 0.018 0.000 2.418 28 G HA2 -0.142 3.818 3.960 0.000 0.000 0.217 28 G HA3 -0.142 3.818 3.960 0.000 0.000 0.217 28 G C 1.794 176.706 174.900 0.020 0.000 1.158 28 G CA 0.715 45.825 45.100 0.017 0.000 0.771 28 G HN 0.424 nan 8.290 nan 0.000 0.545 29 L N -0.363 120.873 121.223 0.021 0.000 2.156 29 L HA 0.025 4.365 4.340 0.000 0.000 0.208 29 L C 2.924 179.807 176.870 0.022 0.000 1.095 29 L CA 0.941 55.794 54.840 0.022 0.000 0.770 29 L CB -0.216 41.856 42.059 0.022 0.000 0.914 29 L HN 0.175 nan 8.230 nan 0.000 0.439 30 K N 0.165 120.577 120.400 0.021 0.000 2.025 30 K HA -0.083 4.237 4.320 0.000 0.000 0.207 30 K C 2.243 178.855 176.600 0.020 0.000 1.049 30 K CA 1.274 57.573 56.287 0.020 0.000 0.933 30 K CB -0.221 32.291 32.500 0.019 0.000 0.714 30 K HN 0.235 nan 8.250 nan 0.000 0.438 31 A N 1.253 124.085 122.820 0.020 0.000 2.019 31 A HA -0.081 4.239 4.320 0.000 0.000 0.219 31 A C 2.200 179.797 177.584 0.022 0.000 1.164 31 A CA 1.745 53.793 52.037 0.020 0.000 0.644 31 A CB -0.495 18.517 19.000 0.019 0.000 0.805 31 A HN 0.333 nan 8.150 nan 0.000 0.449 32 A N -1.707 121.127 122.820 0.024 0.000 2.206 32 A HA 0.395 4.715 4.320 0.000 0.000 0.211 32 A C 1.793 179.393 177.584 0.027 0.000 1.158 32 A CA 1.211 53.264 52.037 0.027 0.000 0.761 32 A CB -0.909 18.109 19.000 0.030 0.000 0.801 32 A HN 1.888 nan 8.150 nan 0.000 0.473 33 G N -1.209 107.605 108.800 0.024 0.000 2.160 33 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 33 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 33 G C 0.862 175.776 174.900 0.024 0.000 1.022 33 G CA 0.944 46.057 45.100 0.023 0.000 0.741 33 G HN 1.552 nan 8.290 nan 0.000 0.508 34 V N -3.656 116.272 119.914 0.024 0.000 3.455 34 V HA 0.662 4.782 4.120 0.000 0.000 0.250 34 V C 1.126 177.233 176.094 0.022 0.000 1.230 34 V CA 0.767 63.082 62.300 0.025 0.000 1.105 34 V CB 0.263 32.102 31.823 0.027 0.000 0.850 34 V HN 0.635 nan 8.190 nan 0.000 0.461 35 L N 1.994 123.228 121.223 0.019 0.000 2.312 35 L HA 0.621 4.961 4.340 0.000 0.000 0.281 35 L C -0.232 176.645 176.870 0.012 0.000 1.070 35 L CA 0.201 55.050 54.840 0.015 0.000 0.805 35 L CB 0.829 42.897 42.059 0.015 0.000 1.174 35 L HN 0.415 nan 8.230 nan 0.000 0.434 36 E N 1.823 122.027 120.200 0.007 0.000 2.369 36 E HA 0.294 4.644 4.350 0.000 0.000 0.270 36 E C -1.368 175.226 176.600 -0.010 0.000 0.909 36 E CA -1.024 55.378 56.400 0.003 0.000 0.775 36 E CB 1.747 31.452 29.700 0.008 0.000 1.270 36 E HN 0.483 nan 8.360 nan 0.000 0.445 37 E N 0.041 120.234 120.200 -0.012 0.000 2.415 37 E HA 0.185 4.535 4.350 0.000 0.000 0.263 37 E C 0.492 177.067 176.600 -0.043 0.000 0.995 37 E CA 1.414 57.800 56.400 -0.025 0.000 0.915 37 E CB 0.348 30.038 29.700 -0.017 0.000 0.951 37 E HN 0.692 nan 8.360 nan 0.000 0.449 38 G N 3.645 112.400 108.800 -0.076 0.000 2.176 38 G HA2 -0.350 3.610 3.960 0.000 0.000 0.252 38 G HA3 -0.350 3.610 3.960 0.000 0.000 0.252 38 G C 0.158 174.947 174.900 -0.184 0.000 1.024 38 G CA 0.488 45.509 45.100 -0.131 0.000 0.755 38 G HN 0.573 nan 8.290 nan 0.000 0.507 39 Q N -0.866 118.852 119.800 -0.137 0.000 2.293 39 Q HA 0.545 4.885 4.340 0.000 0.000 0.251 39 Q C -0.046 175.849 176.000 -0.175 0.000 0.930 39 Q CA -0.600 55.151 55.803 -0.087 0.000 0.893 39 Q CB 0.502 29.227 28.738 -0.022 0.000 1.215 39 Q HN 0.405 nan 8.270 nan 0.000 0.425 40 Y N 1.560 121.855 120.300 -0.009 0.000 2.316 40 Y HA -0.012 4.538 4.550 0.000 0.000 0.324 40 Y C 1.419 177.308 175.900 -0.018 0.000 1.267 40 Y CA -0.302 57.787 58.100 -0.020 0.000 1.311 40 Y CB 0.528 38.972 38.460 -0.026 0.000 1.267 40 Y HN 0.743 nan 8.280 nan 0.000 0.516 41 N N 1.528 120.320 118.700 0.154 0.000 2.061 41 N HA -0.255 4.485 4.740 0.000 0.000 0.193 41 N C 1.928 177.476 175.510 0.064 0.000 1.030 41 N CA 1.899 54.993 53.050 0.073 0.000 0.856 41 N CB -0.155 38.361 38.487 0.049 0.000 1.023 41 N HN 0.763 nan 8.380 nan 0.000 0.424 42 R N 0.643 121.185 120.500 0.070 0.000 2.105 42 R HA -0.080 4.260 4.340 0.000 0.000 0.239 42 R C 1.930 178.259 176.300 0.048 0.000 1.135 42 R CA 1.537 57.660 56.100 0.038 0.000 0.967 42 R CB -0.044 30.263 30.300 0.012 0.000 0.861 42 R HN 0.409 nan 8.270 nan 0.000 0.442 43 E N 0.191 120.439 120.200 0.080 0.000 2.072 43 E HA -0.192 4.158 4.350 0.000 0.000 0.191 43 E C 1.924 178.555 176.600 0.051 0.000 0.985 43 E CA 0.965 57.408 56.400 0.072 0.000 0.801 43 E CB -0.087 29.677 29.700 0.107 0.000 0.750 43 E HN 0.192 nan 8.360 nan 0.000 0.452 44 L N 1.099 122.351 121.223 0.049 0.000 2.046 44 L HA -0.106 4.234 4.340 0.000 0.000 0.208 44 L C 2.188 179.073 176.870 0.025 0.000 1.077 44 L CA 1.989 56.849 54.840 0.032 0.000 0.747 44 L CB -0.659 41.416 42.059 0.026 0.000 0.896 44 L HN 0.024 nan 8.230 nan 0.000 0.432 45 A N -0.775 122.059 122.820 0.022 0.000 1.902 45 A HA -0.219 4.101 4.320 0.000 0.000 0.217 45 A C 2.159 179.752 177.584 0.015 0.000 1.181 45 A CA 1.807 53.850 52.037 0.011 0.000 0.623 45 A CB -0.621 18.381 19.000 0.004 0.000 0.818 45 A HN 0.623 nan 8.150 nan 0.000 0.443 46 E N -0.310 119.903 120.200 0.022 0.000 2.106 46 E HA -0.085 4.265 4.350 0.000 0.000 0.192 46 E C 2.286 178.903 176.600 0.028 0.000 0.984 46 E CA 0.857 57.272 56.400 0.024 0.000 0.806 46 E CB -0.261 29.454 29.700 0.026 0.000 0.750 46 E HN 0.628 nan 8.360 nan 0.000 0.458 47 A N 1.196 124.034 122.820 0.029 0.000 1.898 47 A HA -0.137 4.183 4.320 0.000 0.000 0.216 47 A C 2.159 179.763 177.584 0.033 0.000 1.181 47 A CA 0.883 52.938 52.037 0.031 0.000 0.620 47 A CB -0.483 18.535 19.000 0.030 0.000 0.819 47 A HN 0.109 nan 8.150 nan 0.000 0.442 48 I N -0.159 120.429 120.570 0.029 0.000 2.142 48 I HA -0.293 3.877 4.170 0.000 0.000 0.240 48 I C 3.004 179.146 176.117 0.041 0.000 1.078 48 I CA 1.129 62.448 61.300 0.031 0.000 1.343 48 I CB -0.390 37.622 38.000 0.019 0.000 1.046 48 I HN 0.352 nan 8.210 nan 0.000 0.405 49 A N 0.754 123.596 122.820 0.036 0.000 1.908 49 A HA -0.225 4.096 4.320 0.000 0.000 0.218 49 A C 2.529 180.148 177.584 0.059 0.000 1.181 49 A CA 2.062 54.128 52.037 0.048 0.000 0.627 49 A CB -0.882 18.140 19.000 0.037 0.000 0.818 49 A HN 0.465 nan 8.150 nan 0.000 0.445 50 A N -0.341 122.508 122.820 0.048 0.000 1.902 50 A HA -0.141 4.179 4.320 0.000 0.000 0.217 50 A C 2.042 179.658 177.584 0.055 0.000 1.181 50 A CA 1.719 53.784 52.037 0.047 0.000 0.623 50 A CB -0.333 18.689 19.000 0.038 0.000 0.818 50 A HN 0.378 nan 8.150 nan 0.000 0.443 51 K N -0.483 119.951 120.400 0.055 0.000 2.288 51 K HA -0.053 4.267 4.320 0.000 0.000 0.201 51 K C 1.829 178.479 176.600 0.082 0.000 1.048 51 K CA 1.039 57.362 56.287 0.061 0.000 0.956 51 K CB -0.558 31.975 32.500 0.054 0.000 0.746 51 K HN 0.477 nan 8.250 nan 0.000 0.461 52 G N 1.207 110.064 108.800 0.096 0.000 2.712 52 G HA2 -0.100 3.860 3.960 0.000 0.000 0.212 52 G HA3 -0.100 3.860 3.960 0.000 0.000 0.212 52 G C 0.288 175.277 174.900 0.148 0.000 1.142 52 G CA -0.139 45.042 45.100 0.136 0.000 0.789 52 G HN 0.283 nan 8.290 nan 0.000 0.535 53 E N -0.080 120.188 120.200 0.115 0.000 2.398 53 E HA 0.478 4.828 4.350 0.000 0.000 0.263 53 E C 0.610 177.274 176.600 0.108 0.000 1.046 53 E CA 0.421 56.886 56.400 0.108 0.000 0.908 53 E CB 1.076 30.820 29.700 0.073 0.000 0.963 53 E HN 0.261 nan 8.360 nan 0.000 0.431 54 G N 0.857 109.724 108.800 0.111 0.000 2.428 54 G HA2 -0.010 3.950 3.960 0.000 0.000 0.305 54 G HA3 -0.010 3.950 3.960 0.000 0.000 0.305 54 G C -0.372 174.573 174.900 0.075 0.000 1.260 54 G CA -0.736 44.427 45.100 0.105 0.000 0.853 54 G HN 0.505 nan 8.290 nan 0.000 0.480 55 F N -0.048 119.824 119.950 -0.130 0.000 2.087 55 F HA -0.094 4.433 4.527 0.000 0.000 0.299 55 F C 2.205 177.847 175.800 -0.262 0.000 1.100 55 F CA 2.664 60.476 58.000 -0.314 0.000 1.226 55 F CB -0.103 38.536 39.000 -0.602 0.000 0.983 55 F HN 0.465 nan 8.300 nan 0.000 0.479 56 W N 0.119 121.578 121.300 0.265 0.000 2.418 56 W HA -0.090 4.570 4.660 0.000 0.000 0.292 56 W C 2.828 179.439 176.519 0.154 0.000 1.213 56 W CA 1.552 59.041 57.345 0.239 0.000 1.283 56 W CB -1.204 28.377 29.460 0.202 0.000 1.119 56 W HN 0.078 nan 8.180 nan 0.000 0.542 57 T N -2.512 112.214 114.554 0.286 0.000 2.821 57 T HA -0.228 4.122 4.350 0.000 0.000 0.267 57 T C 1.753 176.506 174.700 0.089 0.000 1.046 57 T CA 1.946 64.165 62.100 0.198 0.000 1.139 57 T CB -1.131 67.839 68.868 0.171 0.000 0.871 57 T HN 0.217 nan 8.240 nan 0.000 0.454 58 T N 0.169 114.711 114.554 -0.019 0.000 2.737 58 T HA -0.109 4.241 4.350 0.000 0.000 0.265 58 T C 2.118 176.710 174.700 -0.180 0.000 1.038 58 T CA 0.856 62.889 62.100 -0.112 0.000 1.144 58 T CB -0.439 68.319 68.868 -0.185 0.000 0.866 58 T HN 0.246 nan 8.240 nan 0.000 0.434 59 Q N 0.419 120.053 119.800 -0.277 0.000 2.187 59 Q HA 0.233 4.573 4.340 0.000 0.000 0.199 59 Q C -0.231 175.418 176.000 -0.585 0.000 0.957 59 Q CA 0.683 56.197 55.803 -0.483 0.000 0.857 59 Q CB -0.045 28.297 28.738 -0.659 0.000 0.929 59 Q HN 0.631 nan 8.270 nan 0.000 0.453 60 F N -0.139 119.826 119.950 0.025 0.000 2.499 60 F HA 0.290 4.817 4.527 0.000 0.000 0.333 60 F C -1.674 174.160 175.800 0.058 0.000 1.138 60 F CA -2.410 55.627 58.000 0.060 0.000 0.945 60 F CB 1.923 40.987 39.000 0.107 0.000 1.181 60 F HN -0.173 nan 8.300 nan 0.000 0.435 61 P HA -0.245 nan 4.420 nan 0.000 0.216 61 P C 1.571 178.965 177.300 0.156 0.000 1.150 61 P CA 1.681 64.856 63.100 0.124 0.000 0.843 61 P CB 0.086 31.834 31.700 0.081 0.000 0.787 62 Q N -1.011 118.898 119.800 0.181 0.000 2.170 62 Q HA -0.139 4.201 4.340 0.000 0.000 0.203 62 Q C 1.648 177.764 176.000 0.194 0.000 0.976 62 Q CA 1.359 57.258 55.803 0.161 0.000 0.858 62 Q CB -0.761 28.050 28.738 0.123 0.000 0.907 62 Q HN 0.185 nan 8.270 nan 0.000 0.433 63 I N 1.464 122.160 120.570 0.210 0.000 2.400 63 I HA -0.018 4.153 4.170 0.000 0.000 0.248 63 I C 2.531 178.814 176.117 0.277 0.000 1.109 63 I CA 1.267 62.697 61.300 0.217 0.000 1.425 63 I CB -1.731 36.393 38.000 0.206 0.000 1.094 63 I HN 0.360 nan 8.210 nan 0.000 0.425 64 G N 1.250 110.184 108.800 0.224 0.000 2.469 64 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 64 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 64 G C 1.302 176.306 174.900 0.173 0.000 1.150 64 G CA 1.046 46.254 45.100 0.180 0.000 0.763 64 G HN 0.294 nan 8.290 nan 0.000 0.561 65 D N -0.569 119.933 120.400 0.169 0.000 2.117 65 D HA -0.093 4.547 4.640 0.000 0.000 0.198 65 D C 1.850 178.246 176.300 0.160 0.000 0.982 65 D CA 0.624 54.705 54.000 0.136 0.000 0.828 65 D CB -0.422 40.450 40.800 0.119 0.000 0.967 65 D HN 0.540 nan 8.370 nan 0.000 0.464 66 W N 1.942 123.267 121.300 0.041 0.000 2.335 66 W HA -0.269 4.391 4.660 0.000 0.000 0.311 66 W C 2.207 178.747 176.519 0.036 0.000 1.213 66 W CA 1.963 59.327 57.345 0.032 0.000 1.274 66 W CB -0.449 29.027 29.460 0.027 0.000 1.148 66 W HN -0.066 nan 8.180 nan 0.000 0.498 67 N N 0.524 119.480 118.700 0.426 0.000 2.036 67 N HA -0.279 4.461 4.740 0.000 0.000 0.195 67 N C 1.600 177.117 175.510 0.012 0.000 1.037 67 N CA 2.656 55.852 53.050 0.243 0.000 0.855 67 N CB -0.656 37.997 38.487 0.278 0.000 1.033 67 N HN 0.390 nan 8.380 nan 0.000 0.423 68 E N -0.774 119.444 120.200 0.030 0.000 2.110 68 E HA -0.149 4.201 4.350 0.000 0.000 0.193 68 E C 1.196 177.751 176.600 -0.076 0.000 0.988 68 E CA 1.147 57.541 56.400 -0.010 0.000 0.804 68 E CB -0.100 29.611 29.700 0.018 0.000 0.745 68 E HN 0.493 nan 8.360 nan 0.000 0.458 69 D N 0.468 120.793 120.400 -0.125 0.000 2.117 69 D HA -0.136 4.504 4.640 0.000 0.000 0.198 69 D C 2.052 178.188 176.300 -0.272 0.000 0.982 69 D CA 0.878 54.770 54.000 -0.181 0.000 0.828 69 D CB -0.135 40.548 40.800 -0.196 0.000 0.967 69 D HN 0.083 nan 8.370 nan 0.000 0.464 70 Q N 0.328 119.849 119.800 -0.465 0.000 2.119 70 Q HA 0.008 4.348 4.340 0.000 0.000 0.201 70 Q C 2.199 178.052 176.000 -0.245 0.000 0.972 70 Q CA 0.988 56.499 55.803 -0.488 0.000 0.847 70 Q CB -0.389 27.818 28.738 -0.884 0.000 0.903 70 Q HN 0.242 nan 8.270 nan 0.000 0.433 71 A N 1.269 123.986 122.820 -0.171 0.000 1.902 71 A HA -0.103 4.217 4.320 0.000 0.000 0.217 71 A C 2.350 179.897 177.584 -0.062 0.000 1.181 71 A CA 1.952 53.942 52.037 -0.078 0.000 0.623 71 A CB -0.667 18.312 19.000 -0.036 0.000 0.818 71 A HN 0.362 nan 8.150 nan 0.000 0.443 72 A N -0.178 122.599 122.820 -0.072 0.000 1.902 72 A HA 0.168 4.488 4.320 0.000 0.000 0.217 72 A C 2.518 180.072 177.584 -0.050 0.000 1.181 72 A CA 2.110 54.117 52.037 -0.050 0.000 0.623 72 A CB -1.040 17.930 19.000 -0.050 0.000 0.818 72 A HN 1.063 nan 8.150 nan 0.000 0.443 73 A N -0.611 122.163 122.820 -0.077 0.000 1.902 73 A HA -0.045 4.275 4.320 0.000 0.000 0.217 73 A C 2.131 179.694 177.584 -0.034 0.000 1.181 73 A CA 1.780 53.781 52.037 -0.061 0.000 0.623 73 A CB -0.605 18.337 19.000 -0.095 0.000 0.818 73 A HN 0.643 nan 8.150 nan 0.000 0.443 74 L N -0.348 120.848 121.223 -0.045 0.000 2.093 74 L HA 0.009 4.349 4.340 0.000 0.000 0.208 74 L C 2.649 179.522 176.870 0.004 0.000 1.085 74 L CA 2.034 56.864 54.840 -0.017 0.000 0.755 74 L CB -0.800 41.243 42.059 -0.026 0.000 0.904 74 L HN 0.338 nan 8.230 nan 0.000 0.435 75 A N -0.961 121.857 122.820 -0.003 0.000 1.933 75 A HA -0.198 4.122 4.320 0.000 0.000 0.218 75 A C 1.959 179.550 177.584 0.011 0.000 1.175 75 A CA 1.723 53.764 52.037 0.007 0.000 0.628 75 A CB -0.725 18.279 19.000 0.006 0.000 0.814 75 A HN 0.493 nan 8.150 nan 0.000 0.444 76 D N -0.311 120.091 120.400 0.004 0.000 2.117 76 D HA -0.127 4.513 4.640 0.000 0.000 0.197 76 D C 2.195 178.509 176.300 0.023 0.000 0.987 76 D CA 1.171 55.173 54.000 0.003 0.000 0.829 76 D CB -0.306 40.491 40.800 -0.004 0.000 0.961 76 D HN 0.461 nan 8.370 nan 0.000 0.460 77 R N 0.543 121.081 120.500 0.065 0.000 2.075 77 R HA 0.009 4.349 4.340 0.000 0.000 0.232 77 R C 2.297 178.683 176.300 0.144 0.000 1.126 77 R CA 1.144 57.342 56.100 0.162 0.000 0.963 77 R CB -0.257 30.142 30.300 0.166 0.000 0.858 77 R HN 0.092 nan 8.270 nan 0.000 0.435 78 A N 1.033 123.900 122.820 0.077 0.000 1.908 78 A HA -0.259 4.061 4.320 0.000 0.000 0.218 78 A C 2.112 179.717 177.584 0.036 0.000 1.181 78 A CA 1.413 53.485 52.037 0.058 0.000 0.627 78 A CB -0.533 18.488 19.000 0.034 0.000 0.818 78 A HN 0.369 nan 8.150 nan 0.000 0.445 79 Q N -0.896 118.912 119.800 0.014 0.000 2.084 79 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 79 Q C 2.021 177.998 176.000 -0.039 0.000 0.978 79 Q CA 2.058 57.854 55.803 -0.013 0.000 0.844 79 Q CB -0.261 28.466 28.738 -0.018 0.000 0.898 79 Q HN 0.635 nan 8.270 nan 0.000 0.426 80 T N -0.333 114.178 114.554 -0.073 0.000 2.833 80 T HA -0.145 4.205 4.350 0.000 0.000 0.269 80 T C 1.669 176.304 174.700 -0.109 0.000 1.054 80 T CA 1.120 63.097 62.100 -0.206 0.000 1.135 80 T CB -0.269 68.287 68.868 -0.520 0.000 0.869 80 T HN 0.364 nan 8.240 nan 0.000 0.466 81 c N 1.247 119.876 118.600 0.048 0.000 2.539 81 c HA 0.404 4.974 4.570 0.000 0.000 0.271 81 c C 2.103 176.229 174.090 0.061 0.000 1.412 81 c CA -0.136 56.264 56.329 0.119 0.000 1.729 81 c CB -1.721 40.887 42.510 0.163 0.000 1.739 81 c HN 0.841 nan 8.230 nan 0.000 0.570 82 G N 0.728 109.538 108.800 0.017 0.000 2.176 82 G HA2 -0.266 3.694 3.960 0.000 0.000 0.252 82 G HA3 -0.266 3.694 3.960 0.000 0.000 0.252 82 G C 0.512 175.413 174.900 0.001 0.000 1.024 82 G CA 0.500 45.601 45.100 0.002 0.000 0.755 82 G HN 0.564 nan 8.290 nan 0.000 0.507 83 L N -1.047 120.180 121.223 0.007 0.000 2.416 83 L HA 0.340 4.680 4.340 0.000 0.000 0.216 83 L C 1.335 178.192 176.870 -0.021 0.000 1.098 83 L CA 0.950 55.792 54.840 0.003 0.000 0.840 83 L CB -0.003 42.068 42.059 0.021 0.000 0.981 83 L HN 0.437 nan 8.230 nan 0.000 0.462 84 V N -3.905 115.991 119.914 -0.030 0.000 3.130 84 V HA 0.458 4.578 4.120 0.000 0.000 0.310 84 V C -0.614 175.433 176.094 -0.078 0.000 1.158 84 V CA -1.297 60.969 62.300 -0.057 0.000 1.029 84 V CB 1.954 33.763 31.823 -0.023 0.000 1.057 84 V HN -0.026 nan 8.190 nan 0.000 0.436 85 K N 1.770 122.078 120.400 -0.153 0.000 2.218 85 K HA 0.696 5.016 4.320 0.000 0.000 0.276 85 K C 0.372 176.982 176.600 0.017 0.000 1.022 85 K CA 0.138 56.333 56.287 -0.154 0.000 0.946 85 K CB 1.505 33.722 32.500 -0.471 0.000 1.000 85 K HN 1.124 nan 8.250 nan 0.000 0.468 86 A N 2.841 125.680 122.820 0.033 0.000 2.540 86 A HA -0.044 4.276 4.320 0.000 0.000 0.239 86 A C -0.309 177.351 177.584 0.126 0.000 1.061 86 A CA -0.088 51.980 52.037 0.051 0.000 0.758 86 A CB 0.001 19.006 19.000 0.008 0.000 0.991 86 A HN 0.667 nan 8.150 nan 0.000 0.502 87 D N 2.026 122.455 120.400 0.049 0.000 2.451 87 D HA 0.192 4.832 4.640 0.000 0.000 0.254 87 D C 0.331 176.511 176.300 -0.199 0.000 1.204 87 D CA 1.245 55.217 54.000 -0.047 0.000 0.896 87 D CB 0.361 41.112 40.800 -0.081 0.000 1.136 87 D HN 0.463 nan 8.370 nan 0.000 0.499 88 T N 1.733 116.073 114.554 -0.358 0.000 2.907 88 T HA 0.343 4.693 4.350 0.000 0.000 0.290 88 T C 0.081 174.299 174.700 -0.803 0.000 1.066 88 T CA -0.628 61.041 62.100 -0.719 0.000 1.012 88 T CB 0.640 69.261 68.868 -0.411 0.000 1.184 88 T HN 0.123 nan 8.240 nan 0.000 0.522 89 Y N 0.000 120.149 120.300 -0.251 0.000 2.660 89 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 89 Y CA 0.000 57.964 58.100 -0.226 0.000 1.940 89 Y CB 0.000 38.382 38.460 -0.130 0.000 1.050 89 Y HN 0.000 nan 8.280 nan 0.000 0.758