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 3gi7_1_A DATA FIRST_RESID 33 DATA SEQUENCE NVETDQQTFA CAAFNKQVAE RELQSAYDEL IERXRDQFGD EAGLXSRIEA DATA SEQUENCE AEKVWSQLRD ADcKVETHAE QPGSNAYQIA WNScIAQRSD ERAEYLRSLG DATA SEQUENCE SQN 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 33 N HA 0.000 nan 4.740 nan 0.000 0.220 33 N C 0.000 175.534 175.510 0.040 0.000 1.280 33 N CA 0.000 53.066 53.050 0.027 0.000 0.885 33 N CB 0.000 38.502 38.487 0.025 0.000 1.341 34 V N -0.396 119.546 119.914 0.047 0.000 2.594 34 V HA 0.014 4.134 4.120 0.001 0.000 0.253 34 V C 1.675 177.813 176.094 0.073 0.000 1.069 34 V CA 2.895 65.237 62.300 0.069 0.000 1.082 34 V CB -0.852 31.013 31.823 0.070 0.000 0.680 34 V HN 0.582 nan 8.190 nan 0.000 0.469 35 E N 0.857 121.086 120.200 0.049 0.000 2.274 35 E HA -0.073 4.277 4.350 0.001 0.000 0.194 35 E C 2.148 178.757 176.600 0.016 0.000 0.996 35 E CA 1.383 57.804 56.400 0.037 0.000 0.840 35 E CB -0.312 29.403 29.700 0.024 0.000 0.772 35 E HN 1.110 nan 8.360 nan 0.000 0.491 36 T N -3.235 111.328 114.554 0.016 0.000 3.080 36 T HA 0.127 4.477 4.350 0.001 0.000 0.280 36 T C -0.010 174.692 174.700 0.003 0.000 0.926 36 T CA 0.047 62.144 62.100 -0.005 0.000 0.883 36 T CB 0.084 68.948 68.868 -0.005 0.000 1.194 36 T HN 0.117 nan 8.240 nan 0.000 0.541 37 D N 1.589 122.009 120.400 0.033 0.000 2.277 37 D HA 0.260 4.901 4.640 0.001 0.000 0.249 37 D C 1.241 177.585 176.300 0.074 0.000 1.134 37 D CA -0.345 53.681 54.000 0.044 0.000 0.863 37 D CB 1.620 42.449 40.800 0.049 0.000 1.143 37 D HN 0.216 nan 8.370 nan 0.000 0.458 38 Q N 2.642 122.477 119.800 0.059 0.000 2.079 38 Q HA -0.231 4.109 4.340 0.001 0.000 0.200 38 Q C 1.639 177.726 176.000 0.145 0.000 0.974 38 Q CA 1.279 57.139 55.803 0.094 0.000 0.840 38 Q CB 0.125 28.896 28.738 0.055 0.000 0.898 38 Q HN 0.739 nan 8.270 nan 0.000 0.430 39 Q N -0.691 119.163 119.800 0.090 0.000 2.119 39 Q HA -0.145 4.195 4.340 0.001 0.000 0.201 39 Q C 1.755 177.807 176.000 0.086 0.000 0.972 39 Q CA 1.838 57.683 55.803 0.071 0.000 0.847 39 Q CB 0.073 28.832 28.738 0.034 0.000 0.903 39 Q HN 0.395 nan 8.270 nan 0.000 0.433 40 T N 0.704 115.317 114.554 0.099 0.000 2.684 40 T HA -0.193 4.157 4.350 0.001 0.000 0.267 40 T C 1.291 176.074 174.700 0.139 0.000 1.036 40 T CA 1.506 63.667 62.100 0.102 0.000 1.148 40 T CB -0.535 68.392 68.868 0.099 0.000 0.863 40 T HN 0.368 nan 8.240 nan 0.000 0.436 41 F N 2.157 122.131 119.950 0.041 0.000 2.069 41 F HA -0.040 4.488 4.527 0.001 0.000 0.298 41 F C 2.508 178.347 175.800 0.066 0.000 1.113 41 F CA 1.223 59.255 58.000 0.054 0.000 1.214 41 F CB -0.740 38.288 39.000 0.047 0.000 0.978 41 F HN 0.142 nan 8.300 nan 0.000 0.474 42 A N -0.713 122.200 122.820 0.155 0.000 1.902 42 A HA -0.213 4.107 4.320 0.001 0.000 0.217 42 A C 2.317 179.913 177.584 0.021 0.000 1.181 42 A CA 1.805 53.880 52.037 0.064 0.000 0.623 42 A CB -1.646 17.427 19.000 0.120 0.000 0.818 42 A HN 0.580 nan 8.150 nan 0.000 0.443 43 C N -1.184 118.136 119.300 0.033 0.000 2.450 43 C HA 0.186 4.646 4.460 0.001 0.000 0.279 43 C C 3.282 178.313 174.990 0.069 0.000 1.335 43 C CA 0.422 59.475 59.018 0.059 0.000 1.749 43 C CB -1.241 26.517 27.740 0.030 0.000 1.963 43 C HN 0.700 nan 8.230 nan 0.000 0.501 44 A N 0.767 123.587 122.820 -0.001 0.000 1.877 44 A HA 0.020 4.340 4.320 0.001 0.000 0.216 44 A C 2.365 179.919 177.584 -0.049 0.000 1.186 44 A CA 2.130 54.150 52.037 -0.027 0.000 0.620 44 A CB -0.883 18.085 19.000 -0.053 0.000 0.822 44 A HN 0.553 nan 8.150 nan 0.000 0.443 45 A N -1.427 121.317 122.820 -0.127 0.000 1.898 45 A HA -0.011 4.310 4.320 0.001 0.000 0.216 45 A C 2.079 179.665 177.584 0.003 0.000 1.181 45 A CA 1.525 53.500 52.037 -0.105 0.000 0.620 45 A CB -0.709 18.165 19.000 -0.209 0.000 0.819 45 A HN 0.633 nan 8.150 nan 0.000 0.442 46 F N 1.247 121.154 119.950 -0.072 0.000 2.134 46 F HA -0.198 4.329 4.527 0.001 0.000 0.299 46 F C 2.048 177.836 175.800 -0.021 0.000 1.097 46 F CA 2.014 59.995 58.000 -0.033 0.000 1.264 46 F CB -0.248 38.740 39.000 -0.021 0.000 1.001 46 F HN 0.338 nan 8.300 nan 0.000 0.479 47 N N 0.736 119.528 118.700 0.154 0.000 2.223 47 N HA -0.238 4.503 4.740 0.001 0.000 0.185 47 N C 1.874 177.368 175.510 -0.027 0.000 1.016 47 N CA 1.503 54.594 53.050 0.068 0.000 0.863 47 N CB -0.364 38.173 38.487 0.084 0.000 0.983 47 N HN 0.403 nan 8.380 nan 0.000 0.429 48 K N 0.245 120.625 120.400 -0.033 0.000 2.057 48 K HA -0.167 4.153 4.320 0.001 0.000 0.207 48 K C 1.860 178.417 176.600 -0.071 0.000 1.049 48 K CA 1.348 57.612 56.287 -0.038 0.000 0.931 48 K CB -0.080 32.411 32.500 -0.015 0.000 0.714 48 K HN 0.332 nan 8.250 nan 0.000 0.440 49 Q N 0.114 119.828 119.800 -0.143 0.000 2.079 49 Q HA -0.120 4.221 4.340 0.001 0.000 0.200 49 Q C 2.167 178.045 176.000 -0.204 0.000 0.974 49 Q CA 1.580 57.272 55.803 -0.186 0.000 0.840 49 Q CB 0.025 28.593 28.738 -0.283 0.000 0.898 49 Q HN 0.144 nan 8.270 nan 0.000 0.430 50 V N 1.055 120.806 119.914 -0.271 0.000 2.295 50 V HA -0.299 3.822 4.120 0.001 0.000 0.246 50 V C 2.273 178.319 176.094 -0.080 0.000 1.049 50 V CA 1.894 64.085 62.300 -0.182 0.000 1.024 50 V CB -0.994 30.749 31.823 -0.134 0.000 0.648 50 V HN 0.412 nan 8.190 nan 0.000 0.447 51 A N -0.505 122.282 122.820 -0.054 0.000 1.902 51 A HA -0.233 4.088 4.320 0.001 0.000 0.217 51 A C 2.184 179.762 177.584 -0.010 0.000 1.181 51 A CA 1.828 53.854 52.037 -0.018 0.000 0.623 51 A CB -0.444 18.555 19.000 -0.003 0.000 0.818 51 A HN 0.631 nan 8.150 nan 0.000 0.443 52 E N -0.673 119.519 120.200 -0.013 0.000 2.106 52 E HA -0.139 4.212 4.350 0.001 0.000 0.192 52 E C 2.463 179.057 176.600 -0.011 0.000 0.984 52 E CA 1.130 57.534 56.400 0.007 0.000 0.806 52 E CB -0.106 29.602 29.700 0.013 0.000 0.750 52 E HN 0.435 nan 8.360 nan 0.000 0.458 53 R N 0.717 121.197 120.500 -0.034 0.000 2.075 53 R HA -0.086 4.255 4.340 0.001 0.000 0.232 53 R C 2.156 178.445 176.300 -0.018 0.000 1.126 53 R CA 1.267 57.348 56.100 -0.031 0.000 0.963 53 R CB -0.669 29.601 30.300 -0.050 0.000 0.858 53 R HN 0.405 nan 8.270 nan 0.000 0.435 54 E N 0.346 120.534 120.200 -0.020 0.000 2.110 54 E HA -0.155 4.196 4.350 0.001 0.000 0.193 54 E C 2.120 178.713 176.600 -0.012 0.000 0.988 54 E CA 1.354 57.747 56.400 -0.013 0.000 0.804 54 E CB -0.237 29.456 29.700 -0.013 0.000 0.745 54 E HN 0.134 nan 8.360 nan 0.000 0.458 55 L N 1.345 122.557 121.223 -0.017 0.000 2.017 55 L HA -0.223 4.117 4.340 0.001 0.000 0.208 55 L C 2.419 179.290 176.870 0.002 0.000 1.073 55 L CA 1.870 56.690 54.840 -0.033 0.000 0.745 55 L CB -0.527 41.496 42.059 -0.060 0.000 0.894 55 L HN -0.010 nan 8.230 nan 0.000 0.432 56 Q N -0.465 119.340 119.800 0.008 0.000 2.096 56 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 56 Q C 2.214 178.260 176.000 0.076 0.000 0.982 56 Q CA 2.343 58.168 55.803 0.036 0.000 0.850 56 Q CB -0.427 28.316 28.738 0.009 0.000 0.901 56 Q HN 0.614 nan 8.270 nan 0.000 0.422 57 S N 0.009 115.731 115.700 0.037 0.000 2.368 57 S HA -0.135 4.336 4.470 0.001 0.000 0.225 57 S C 1.918 176.532 174.600 0.024 0.000 1.030 57 S CA 0.981 59.199 58.200 0.029 0.000 0.999 57 S CB -0.616 62.589 63.200 0.008 0.000 0.844 57 S HN 0.611 nan 8.310 nan 0.000 0.459 58 A N 0.486 123.316 122.820 0.016 0.000 1.902 58 A HA -0.121 4.200 4.320 0.001 0.000 0.217 58 A C 1.950 179.533 177.584 -0.002 0.000 1.181 58 A CA 1.556 53.588 52.037 -0.008 0.000 0.623 58 A CB -0.951 18.032 19.000 -0.028 0.000 0.818 58 A HN 0.589 nan 8.150 nan 0.000 0.443 59 Y N 1.069 121.325 120.300 -0.074 0.000 2.145 59 Y HA -0.230 4.320 4.550 0.001 0.000 0.286 59 Y C 1.892 177.766 175.900 -0.043 0.000 1.145 59 Y CA 2.135 60.195 58.100 -0.067 0.000 1.148 59 Y CB -0.151 38.273 38.460 -0.061 0.000 0.981 59 Y HN 0.343 nan 8.280 nan 0.000 0.507 60 D N 0.067 120.528 120.400 0.102 0.000 2.117 60 D HA -0.200 4.441 4.640 0.001 0.000 0.197 60 D C 2.054 178.315 176.300 -0.064 0.000 0.987 60 D CA 1.633 55.657 54.000 0.039 0.000 0.829 60 D CB -0.382 40.466 40.800 0.080 0.000 0.961 60 D HN 0.623 nan 8.370 nan 0.000 0.460 61 E N 0.087 120.252 120.200 -0.057 0.000 2.077 61 E HA -0.173 4.178 4.350 0.001 0.000 0.193 61 E C 2.117 178.652 176.600 -0.109 0.000 0.989 61 E CA 0.488 56.847 56.400 -0.068 0.000 0.800 61 E CB -0.070 29.599 29.700 -0.051 0.000 0.746 61 E HN 0.115 nan 8.360 nan 0.000 0.452 62 L N 1.052 122.177 121.223 -0.163 0.000 2.046 62 L HA -0.178 4.162 4.340 0.001 0.000 0.208 62 L C 2.125 178.878 176.870 -0.194 0.000 1.077 62 L CA 1.462 56.187 54.840 -0.192 0.000 0.747 62 L CB -0.440 41.462 42.059 -0.261 0.000 0.896 62 L HN 0.216 nan 8.230 nan 0.000 0.432 63 I N -0.077 120.331 120.570 -0.270 0.000 2.151 63 I HA -0.303 3.867 4.170 0.001 0.000 0.243 63 I C 2.628 178.686 176.117 -0.100 0.000 1.080 63 I CA 1.572 62.749 61.300 -0.204 0.000 1.339 63 I CB -1.544 36.323 38.000 -0.221 0.000 1.039 63 I HN 0.323 nan 8.210 nan 0.000 0.409 64 E N 0.193 120.341 120.200 -0.085 0.000 2.077 64 E HA -0.104 4.246 4.350 0.001 0.000 0.193 64 E C 1.419 177.987 176.600 -0.053 0.000 0.989 64 E CA 0.438 56.805 56.400 -0.055 0.000 0.800 64 E CB -0.306 29.367 29.700 -0.046 0.000 0.746 64 E HN 0.546 nan 8.360 nan 0.000 0.452 68 D N 1.345 121.711 120.400 -0.056 0.000 2.158 68 D HA -0.174 4.466 4.640 0.001 0.000 0.197 68 D C 1.471 177.664 176.300 -0.178 0.000 0.995 68 D CA 1.595 55.537 54.000 -0.097 0.000 0.846 68 D CB 0.092 40.836 40.800 -0.094 0.000 0.941 68 D HN 0.480 nan 8.370 nan 0.000 0.456 69 Q N -1.516 118.105 119.800 -0.298 0.000 2.204 69 Q HA 0.067 4.407 4.340 0.001 0.000 0.198 69 Q C 1.045 176.574 176.000 -0.786 0.000 0.946 69 Q CA 0.629 56.041 55.803 -0.651 0.000 0.859 69 Q CB 0.245 28.347 28.738 -1.060 0.000 0.946 69 Q HN 0.282 nan 8.270 nan 0.000 0.474 70 F N -0.792 119.138 119.950 -0.033 0.000 2.746 70 F HA 0.357 4.884 4.527 0.000 0.000 0.320 70 F C 1.128 176.914 175.800 -0.024 0.000 1.097 70 F CA 0.244 58.227 58.000 -0.028 0.000 1.195 70 F CB 0.633 39.615 39.000 -0.031 0.000 1.056 70 F HN 0.060 nan 8.300 nan 0.000 0.562 71 G N 0.630 109.478 108.800 0.081 0.000 2.697 71 G HA2 -0.270 3.691 3.960 0.001 0.000 0.240 71 G HA3 -0.270 3.691 3.960 0.001 0.000 0.240 71 G C -0.485 174.458 174.900 0.072 0.000 1.346 71 G CA -0.326 44.808 45.100 0.056 0.000 0.887 71 G HN 0.120 nan 8.290 nan 0.000 0.569 72 D N 1.641 122.067 120.400 0.044 0.000 2.801 72 D HA 0.236 4.876 4.640 0.001 0.000 0.232 72 D C 1.053 177.374 176.300 0.034 0.000 1.128 72 D CA 0.435 54.456 54.000 0.034 0.000 1.003 72 D CB -0.073 40.739 40.800 0.021 0.000 1.110 72 D HN 0.567 nan 8.370 nan 0.000 0.477 73 E N 0.510 120.739 120.200 0.049 0.000 2.442 73 E HA 0.153 4.504 4.350 0.001 0.000 0.262 73 E C -0.187 176.414 176.600 0.003 0.000 1.004 73 E CA -0.566 55.852 56.400 0.030 0.000 0.928 73 E CB 0.704 30.415 29.700 0.019 0.000 0.937 73 E HN 0.253 nan 8.360 nan 0.000 0.446 74 A N 3.464 126.284 122.820 -0.001 0.000 2.545 74 A HA 0.359 4.680 4.320 0.001 0.000 0.253 74 A C 1.235 178.810 177.584 -0.015 0.000 1.074 74 A CA 0.634 52.669 52.037 -0.004 0.000 0.760 74 A CB -0.479 18.519 19.000 -0.003 0.000 1.005 74 A HN 1.041 nan 8.150 nan 0.000 0.506 75 G N 1.081 109.875 108.800 -0.009 0.000 2.234 75 G HA2 -0.187 3.774 3.960 0.001 0.000 0.260 75 G HA3 -0.187 3.774 3.960 0.001 0.000 0.260 75 G C 0.288 175.177 174.900 -0.019 0.000 0.987 75 G CA 0.472 45.566 45.100 -0.011 0.000 0.625 75 G HN 1.359 nan 8.290 nan 0.000 0.532 79 R N 1.256 121.772 120.500 0.026 0.000 2.092 79 R HA 0.284 4.625 4.340 0.001 0.000 0.231 79 R C 1.954 178.285 176.300 0.052 0.000 1.119 79 R CA 1.877 57.994 56.100 0.029 0.000 0.970 79 R CB -0.534 29.768 30.300 0.003 0.000 0.864 79 R HN 0.515 nan 8.270 nan 0.000 0.440 80 I N 0.418 121.015 120.570 0.046 0.000 2.226 80 I HA -0.260 3.911 4.170 0.001 0.000 0.245 80 I C 2.538 178.769 176.117 0.189 0.000 1.100 80 I CA 1.311 62.655 61.300 0.073 0.000 1.374 80 I CB -0.251 37.736 38.000 -0.021 0.000 1.057 80 I HN 0.262 nan 8.210 nan 0.000 0.413 81 E N 1.198 121.513 120.200 0.192 0.000 2.077 81 E HA -0.235 4.115 4.350 0.001 0.000 0.193 81 E C 2.283 178.966 176.600 0.138 0.000 0.989 81 E CA 1.255 57.786 56.400 0.218 0.000 0.800 81 E CB -0.012 29.789 29.700 0.168 0.000 0.746 81 E HN 0.479 nan 8.360 nan 0.000 0.452 82 A N 1.262 124.145 122.820 0.104 0.000 1.877 82 A HA -0.120 4.201 4.320 0.001 0.000 0.216 82 A C 2.412 180.057 177.584 0.102 0.000 1.186 82 A CA 1.847 53.934 52.037 0.083 0.000 0.620 82 A CB -0.846 18.191 19.000 0.061 0.000 0.822 82 A HN 0.414 nan 8.150 nan 0.000 0.443 83 A N -0.391 122.500 122.820 0.120 0.000 1.883 83 A HA -0.187 4.133 4.320 0.001 0.000 0.217 83 A C 1.984 179.687 177.584 0.199 0.000 1.186 83 A CA 2.212 54.336 52.037 0.145 0.000 0.624 83 A CB -0.521 18.567 19.000 0.146 0.000 0.822 83 A HN 0.537 nan 8.150 nan 0.000 0.444 84 E N 0.016 120.341 120.200 0.209 0.000 2.106 84 E HA -0.170 4.181 4.350 0.001 0.000 0.192 84 E C 1.972 178.712 176.600 0.234 0.000 0.984 84 E CA 1.619 58.156 56.400 0.228 0.000 0.806 84 E CB -0.191 29.598 29.700 0.149 0.000 0.750 84 E HN 0.623 nan 8.360 nan 0.000 0.458 85 K N -0.321 120.165 120.400 0.142 0.000 2.026 85 K HA -0.123 4.197 4.320 0.001 0.000 0.208 85 K C 1.910 178.568 176.600 0.098 0.000 1.048 85 K CA 1.595 57.943 56.287 0.101 0.000 0.929 85 K CB -0.079 32.458 32.500 0.062 0.000 0.713 85 K HN 0.069 nan 8.250 nan 0.000 0.439 86 V N 0.267 120.244 119.914 0.106 0.000 2.407 86 V HA -0.231 3.890 4.120 0.001 0.000 0.248 86 V C 1.971 178.109 176.094 0.074 0.000 1.055 86 V CA 1.925 64.268 62.300 0.072 0.000 1.049 86 V CB -0.727 31.139 31.823 0.072 0.000 0.662 86 V HN 0.569 nan 8.190 nan 0.000 0.455 87 W N 1.941 123.242 121.300 0.001 0.000 2.338 87 W HA -0.291 4.369 4.660 0.000 0.000 0.304 87 W C 2.858 179.366 176.519 -0.019 0.000 1.212 87 W CA 2.326 59.665 57.345 -0.010 0.000 1.264 87 W CB -0.361 29.104 29.460 0.008 0.000 1.142 87 W HN 0.353 nan 8.180 nan 0.000 0.512 88 S N -0.025 115.626 115.700 -0.081 0.000 2.383 88 S HA -0.268 4.203 4.470 0.001 0.000 0.227 88 S C 1.670 176.073 174.600 -0.328 0.000 1.026 88 S CA 1.530 59.529 58.200 -0.334 0.000 0.981 88 S CB -0.799 62.410 63.200 0.014 0.000 0.818 88 S HN 0.603 nan 8.310 nan 0.000 0.472 89 Q N 0.422 120.114 119.800 -0.180 0.000 2.084 89 Q HA 0.021 4.362 4.340 0.001 0.000 0.202 89 Q C 2.248 178.130 176.000 -0.197 0.000 0.978 89 Q CA 1.396 57.117 55.803 -0.137 0.000 0.844 89 Q CB -0.433 28.266 28.738 -0.065 0.000 0.898 89 Q HN 0.514 nan 8.270 nan 0.000 0.426 90 L N 1.223 122.290 121.223 -0.261 0.000 2.046 90 L HA -0.194 4.147 4.340 0.001 0.000 0.208 90 L C 2.393 179.034 176.870 -0.382 0.000 1.077 90 L CA 1.780 56.455 54.840 -0.274 0.000 0.747 90 L CB -0.502 41.411 42.059 -0.244 0.000 0.896 90 L HN 0.096 nan 8.230 nan 0.000 0.432 91 R N -0.495 119.608 120.500 -0.663 0.000 2.096 91 R HA -0.215 4.125 4.340 0.001 0.000 0.240 91 R C 1.856 177.889 176.300 -0.444 0.000 1.139 91 R CA 2.251 57.941 56.100 -0.685 0.000 0.952 91 R CB -0.511 29.138 30.300 -1.086 0.000 0.854 91 R HN 0.443 nan 8.270 nan 0.000 0.436 92 D N 0.123 120.332 120.400 -0.319 0.000 2.117 92 D HA -0.089 4.552 4.640 0.001 0.000 0.198 92 D C 1.803 178.067 176.300 -0.059 0.000 0.982 92 D CA 1.479 55.405 54.000 -0.123 0.000 0.828 92 D CB -0.360 40.459 40.800 0.032 0.000 0.967 92 D HN 0.408 nan 8.370 nan 0.000 0.464 93 A N 1.292 124.061 122.820 -0.085 0.000 1.883 93 A HA -0.204 4.116 4.320 0.001 0.000 0.217 93 A C 1.857 179.400 177.584 -0.068 0.000 1.186 93 A CA 1.814 53.824 52.037 -0.045 0.000 0.624 93 A CB -0.473 18.493 19.000 -0.057 0.000 0.822 93 A HN 0.037 nan 8.150 nan 0.000 0.444 94 D N -0.560 119.757 120.400 -0.139 0.000 2.144 94 D HA -0.110 4.531 4.640 0.001 0.000 0.199 94 D C 2.004 178.204 176.300 -0.166 0.000 0.984 94 D CA 1.357 55.274 54.000 -0.138 0.000 0.834 94 D CB -0.551 40.153 40.800 -0.161 0.000 0.955 94 D HN 0.450 nan 8.370 nan 0.000 0.465 95 c N 0.800 119.217 118.600 -0.305 0.000 2.435 95 c HA -0.028 4.543 4.570 0.001 0.000 0.279 95 c C 2.431 176.439 174.090 -0.137 0.000 1.321 95 c CA 0.157 56.195 56.329 -0.485 0.000 1.752 95 c CB -0.495 41.280 42.510 -1.225 0.000 1.959 95 c HN 0.351 nan 8.230 nan 0.000 0.500 96 K N 0.570 121.029 120.400 0.099 0.000 2.097 96 K HA -0.102 4.219 4.320 0.001 0.000 0.206 96 K C 1.881 178.592 176.600 0.186 0.000 1.049 96 K CA 1.138 57.595 56.287 0.283 0.000 0.933 96 K CB -0.190 32.459 32.500 0.248 0.000 0.717 96 K HN 0.361 nan 8.250 nan 0.000 0.442 97 V N 1.776 121.744 119.914 0.089 0.000 2.270 97 V HA -0.216 3.905 4.120 0.001 0.000 0.245 97 V C 1.991 178.180 176.094 0.158 0.000 1.043 97 V CA 1.714 64.065 62.300 0.085 0.000 1.014 97 V CB -0.402 31.424 31.823 0.005 0.000 0.645 97 V HN 0.315 nan 8.190 nan 0.000 0.447 98 E N 0.553 120.791 120.200 0.063 0.000 2.160 98 E HA -0.194 4.156 4.350 0.001 0.000 0.195 98 E C 2.014 178.658 176.600 0.074 0.000 0.991 98 E CA 1.843 58.275 56.400 0.053 0.000 0.810 98 E CB -0.241 29.428 29.700 -0.052 0.000 0.742 98 E HN 0.784 nan 8.360 nan 0.000 0.466 99 T N -1.596 113.004 114.554 0.077 0.000 3.163 99 T HA 0.012 4.362 4.350 0.001 0.000 0.252 99 T C 1.305 176.082 174.700 0.128 0.000 1.056 99 T CA 0.253 62.385 62.100 0.053 0.000 0.947 99 T CB -0.399 68.443 68.868 -0.043 0.000 1.016 99 T HN 0.351 nan 8.240 nan 0.000 0.554 100 H N 0.897 120.039 119.070 0.120 0.000 2.457 100 H HA 0.241 4.798 4.556 0.001 0.000 0.297 100 H C 1.963 177.361 175.328 0.116 0.000 1.092 100 H CA 1.229 57.351 56.048 0.125 0.000 1.309 100 H CB -0.482 29.326 29.762 0.078 0.000 1.382 100 H HN 0.451 nan 8.280 nan 0.000 0.535 101 A N 0.666 123.083 122.820 -0.672 0.000 2.218 101 A HA 0.069 4.389 4.320 0.001 0.000 0.209 101 A C 0.610 178.130 177.584 -0.106 0.000 1.168 101 A CA -0.117 51.666 52.037 -0.423 0.000 0.804 101 A CB 0.108 18.823 19.000 -0.475 0.000 0.834 101 A HN 0.386 nan 8.150 nan 0.000 0.482 102 E N 0.062 120.270 120.200 0.014 0.000 2.250 102 E HA 0.219 4.570 4.350 0.001 0.000 0.269 102 E C -0.508 176.195 176.600 0.172 0.000 1.018 102 E CA -0.507 55.977 56.400 0.140 0.000 0.873 102 E CB 0.660 30.506 29.700 0.244 0.000 1.134 102 E HN 0.442 nan 8.360 nan 0.000 0.403 103 Q N 2.126 121.982 119.800 0.093 0.000 2.314 103 Q HA 0.229 4.569 4.340 0.001 0.000 0.257 103 Q C -2.352 173.481 176.000 -0.278 0.000 0.975 103 Q CA -1.866 53.908 55.803 -0.048 0.000 0.933 103 Q CB 0.696 29.410 28.738 -0.039 0.000 1.195 103 Q HN -0.028 nan 8.270 nan 0.000 0.426 104 P HA -0.069 nan 4.420 nan 0.000 0.260 104 P C 0.298 177.198 177.300 -0.668 0.000 1.172 104 P CA 1.596 63.965 63.100 -1.218 0.000 0.760 104 P CB 0.513 31.787 31.700 -0.710 0.000 0.773 105 G N 1.998 110.439 108.800 -0.598 0.000 2.241 105 G HA2 -0.252 3.709 3.960 0.001 0.000 0.244 105 G HA3 -0.252 3.709 3.960 0.001 0.000 0.244 105 G C 0.457 175.345 174.900 -0.019 0.000 0.998 105 G CA 0.250 45.246 45.100 -0.173 0.000 0.621 105 G HN 0.780 nan 8.290 nan 0.000 0.519 106 S N 0.418 116.120 115.700 0.003 0.000 2.600 106 S HA 0.458 4.928 4.470 0.001 0.000 0.265 106 S C 1.350 176.048 174.600 0.164 0.000 1.325 106 S CA 0.573 58.810 58.200 0.062 0.000 1.002 106 S CB 1.109 64.345 63.200 0.060 0.000 0.921 106 S HN 0.227 nan 8.310 nan 0.000 0.554 107 N N 1.658 120.421 118.700 0.106 0.000 2.061 107 N HA -0.114 4.627 4.740 0.001 0.000 0.193 107 N C 1.997 177.657 175.510 0.251 0.000 1.030 107 N CA 2.034 55.185 53.050 0.169 0.000 0.856 107 N CB -1.149 37.362 38.487 0.039 0.000 1.023 107 N HN 0.829 nan 8.380 nan 0.000 0.424 108 A N -0.372 122.554 122.820 0.176 0.000 1.933 108 A HA -0.179 4.141 4.320 0.001 0.000 0.218 108 A C 2.174 179.873 177.584 0.193 0.000 1.175 108 A CA 1.264 53.395 52.037 0.156 0.000 0.628 108 A CB -0.992 18.073 19.000 0.108 0.000 0.814 108 A HN 0.478 nan 8.150 nan 0.000 0.444 109 Y N 0.289 120.648 120.300 0.098 0.000 2.163 109 Y HA -0.214 4.336 4.550 0.001 0.000 0.288 109 Y C 2.569 178.571 175.900 0.169 0.000 1.136 109 Y CA 2.164 60.332 58.100 0.113 0.000 1.147 109 Y CB -0.145 38.356 38.460 0.069 0.000 0.987 109 Y HN 0.286 nan 8.280 nan 0.000 0.509 110 Q N 0.458 120.495 119.800 0.395 0.000 2.084 110 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 110 Q C 2.463 178.555 176.000 0.153 0.000 0.978 110 Q CA 2.016 57.995 55.803 0.293 0.000 0.844 110 Q CB -0.557 28.415 28.738 0.390 0.000 0.898 110 Q HN 0.626 nan 8.270 nan 0.000 0.426 111 I N 0.631 121.295 120.570 0.156 0.000 2.179 111 I HA -0.277 3.894 4.170 0.001 0.000 0.242 111 I C 2.344 178.484 176.117 0.039 0.000 1.088 111 I CA 1.159 62.507 61.300 0.079 0.000 1.357 111 I CB -0.427 37.644 38.000 0.119 0.000 1.051 111 I HN 0.078 nan 8.210 nan 0.000 0.409 112 A N 0.600 123.438 122.820 0.029 0.000 1.902 112 A HA -0.256 4.064 4.320 0.001 0.000 0.217 112 A C 2.269 179.809 177.584 -0.072 0.000 1.181 112 A CA 1.353 53.372 52.037 -0.030 0.000 0.623 112 A CB -1.118 17.856 19.000 -0.045 0.000 0.818 112 A HN 0.715 nan 8.150 nan 0.000 0.443 113 W N 1.260 122.389 121.300 -0.285 0.000 2.354 113 W HA -0.187 4.474 4.660 0.001 0.000 0.315 113 W C 1.636 178.062 176.519 -0.156 0.000 1.206 113 W CA 2.025 59.193 57.345 -0.294 0.000 1.290 113 W CB -0.484 28.733 29.460 -0.405 0.000 1.152 113 W HN 0.385 nan 8.180 nan 0.000 0.489 114 N N 0.399 119.163 118.700 0.107 0.000 2.166 114 N HA -0.149 4.592 4.740 0.001 0.000 0.186 114 N C 1.848 177.319 175.510 -0.064 0.000 1.019 114 N CA 2.066 55.134 53.050 0.030 0.000 0.856 114 N CB -0.857 37.648 38.487 0.030 0.000 0.993 114 N HN 0.027 nan 8.380 nan 0.000 0.426 115 S N 0.104 115.765 115.700 -0.064 0.000 2.383 115 S HA -0.115 4.355 4.470 0.001 0.000 0.227 115 S C 2.265 176.800 174.600 -0.109 0.000 1.026 115 S CA 0.745 58.906 58.200 -0.065 0.000 0.981 115 S CB -0.530 62.645 63.200 -0.042 0.000 0.818 115 S HN 0.541 nan 8.310 nan 0.000 0.472 116 c N 2.069 120.557 118.600 -0.186 0.000 2.432 116 c HA -0.021 4.549 4.570 0.001 0.000 0.277 116 c C 2.430 176.364 174.090 -0.261 0.000 1.249 116 c CA 0.394 56.575 56.329 -0.246 0.000 1.725 116 c CB -1.441 40.848 42.510 -0.368 0.000 2.028 116 c HN 0.445 nan 8.230 nan 0.000 0.477 117 I N 1.767 122.134 120.570 -0.339 0.000 2.179 117 I HA -0.126 4.044 4.170 0.001 0.000 0.242 117 I C 2.907 178.976 176.117 -0.080 0.000 1.088 117 I CA 1.972 63.123 61.300 -0.248 0.000 1.357 117 I CB -1.840 36.023 38.000 -0.227 0.000 1.051 117 I HN 0.441 nan 8.210 nan 0.000 0.409 118 A N 0.115 122.896 122.820 -0.065 0.000 1.877 118 A HA -0.272 4.048 4.320 0.001 0.000 0.216 118 A C 2.368 179.952 177.584 0.001 0.000 1.186 118 A CA 1.909 53.935 52.037 -0.017 0.000 0.620 118 A CB -0.802 18.188 19.000 -0.017 0.000 0.822 118 A HN 0.530 nan 8.150 nan 0.000 0.443 119 Q N -0.895 118.894 119.800 -0.018 0.000 2.084 119 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 119 Q C 2.227 178.247 176.000 0.033 0.000 0.978 119 Q CA 1.278 57.080 55.803 -0.001 0.000 0.844 119 Q CB -0.075 28.652 28.738 -0.020 0.000 0.898 119 Q HN 0.507 nan 8.270 nan 0.000 0.426 120 R N -0.104 120.421 120.500 0.041 0.000 2.092 120 R HA -0.037 4.303 4.340 0.001 0.000 0.231 120 R C 2.351 178.842 176.300 0.318 0.000 1.119 120 R CA 1.387 57.579 56.100 0.153 0.000 0.970 120 R CB -0.584 29.762 30.300 0.078 0.000 0.864 120 R HN 0.231 nan 8.270 nan 0.000 0.440 121 S N 1.359 117.214 115.700 0.258 0.000 2.368 121 S HA -0.102 4.368 4.470 0.001 0.000 0.224 121 S C 1.330 175.956 174.600 0.043 0.000 1.029 121 S CA 1.263 59.589 58.200 0.209 0.000 0.988 121 S CB -0.157 63.142 63.200 0.165 0.000 0.838 121 S HN 0.265 nan 8.310 nan 0.000 0.462 122 D N 1.222 121.647 120.400 0.042 0.000 2.097 122 D HA -0.122 4.518 4.640 0.001 0.000 0.195 122 D C 1.969 178.274 176.300 0.009 0.000 0.989 122 D CA 0.960 54.968 54.000 0.013 0.000 0.827 122 D CB -0.399 40.410 40.800 0.016 0.000 0.966 122 D HN 0.538 nan 8.370 nan 0.000 0.456 123 E N 0.459 120.678 120.200 0.032 0.000 2.085 123 E HA -0.242 4.108 4.350 0.001 0.000 0.194 123 E C 2.103 178.707 176.600 0.007 0.000 0.994 123 E CA 0.926 57.346 56.400 0.034 0.000 0.801 123 E CB 0.144 29.878 29.700 0.058 0.000 0.743 123 E HN -0.076 nan 8.360 nan 0.000 0.453 124 R N 0.540 120.999 120.500 -0.068 0.000 2.092 124 R HA -0.038 4.302 4.340 0.001 0.000 0.231 124 R C 2.042 178.240 176.300 -0.170 0.000 1.119 124 R CA 1.621 57.554 56.100 -0.279 0.000 0.970 124 R CB -0.722 28.988 30.300 -0.984 0.000 0.864 124 R HN 0.242 nan 8.270 nan 0.000 0.440 125 A N 0.428 123.169 122.820 -0.133 0.000 1.902 125 A HA -0.196 4.125 4.320 0.001 0.000 0.217 125 A C 2.122 179.679 177.584 -0.045 0.000 1.181 125 A CA 1.693 53.679 52.037 -0.085 0.000 0.623 125 A CB -0.674 18.292 19.000 -0.057 0.000 0.818 125 A HN 0.579 nan 8.150 nan 0.000 0.443 126 E N -1.548 118.645 120.200 -0.013 0.000 2.077 126 E HA -0.259 4.091 4.350 0.001 0.000 0.193 126 E C 1.867 178.482 176.600 0.025 0.000 0.989 126 E CA 1.579 57.983 56.400 0.006 0.000 0.800 126 E CB -0.354 29.360 29.700 0.024 0.000 0.746 126 E HN 0.690 nan 8.360 nan 0.000 0.452 127 Y N 1.267 121.521 120.300 -0.078 0.000 2.165 127 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 127 Y C 1.928 177.781 175.900 -0.078 0.000 1.155 127 Y CA 1.660 59.716 58.100 -0.073 0.000 1.164 127 Y CB -0.299 38.108 38.460 -0.089 0.000 0.978 127 Y HN 0.042 nan 8.280 nan 0.000 0.513 128 L N -0.335 120.763 121.223 -0.207 0.000 2.056 128 L HA -0.212 4.129 4.340 0.001 0.000 0.207 128 L C 2.621 179.356 176.870 -0.226 0.000 1.078 128 L CA 1.433 56.110 54.840 -0.272 0.000 0.749 128 L CB -0.551 41.426 42.059 -0.136 0.000 0.901 128 L HN 0.151 nan 8.230 nan 0.000 0.433 129 R N 0.048 120.460 120.500 -0.147 0.000 2.091 129 R HA -0.161 4.179 4.340 0.001 0.000 0.238 129 R C 2.619 178.843 176.300 -0.127 0.000 1.136 129 R CA 1.769 57.802 56.100 -0.113 0.000 0.959 129 R CB -0.503 29.755 30.300 -0.070 0.000 0.856 129 R HN 0.474 nan 8.270 nan 0.000 0.437 130 S N 0.931 116.542 115.700 -0.149 0.000 2.402 130 S HA -0.117 4.353 4.470 0.001 0.000 0.229 130 S C 1.987 176.481 174.600 -0.176 0.000 1.021 130 S CA 0.784 58.904 58.200 -0.133 0.000 0.974 130 S CB -0.204 62.940 63.200 -0.094 0.000 0.800 130 S HN 0.194 nan 8.310 nan 0.000 0.484 131 L N 2.468 123.514 121.223 -0.296 0.000 2.093 131 L HA 0.228 4.569 4.340 0.001 0.000 0.208 131 L C 2.445 179.235 176.870 -0.134 0.000 1.085 131 L CA 1.875 56.551 54.840 -0.273 0.000 0.755 131 L CB -1.343 40.463 42.059 -0.422 0.000 0.904 131 L HN 0.426 nan 8.230 nan 0.000 0.435 132 G N -2.100 106.625 108.800 -0.124 0.000 2.443 132 G HA2 -0.176 3.784 3.960 0.001 0.000 0.219 132 G HA3 -0.176 3.784 3.960 0.001 0.000 0.219 132 G C 1.440 176.312 174.900 -0.046 0.000 1.131 132 G CA 0.781 45.838 45.100 -0.071 0.000 0.775 132 G HN 0.461 nan 8.290 nan 0.000 0.547 133 S N 0.194 115.860 115.700 -0.057 0.000 2.593 133 S HA 0.125 4.595 4.470 0.001 0.000 0.217 133 S C 0.818 175.405 174.600 -0.023 0.000 0.966 133 S CA -0.176 57.999 58.200 -0.041 0.000 0.914 133 S CB 0.180 63.354 63.200 -0.044 0.000 0.776 133 S HN 0.510 nan 8.310 nan 0.000 0.523 134 Q N 2.400 122.194 119.800 -0.011 0.000 2.286 134 Q HA 0.335 4.676 4.340 0.001 0.000 0.265 134 Q C 0.645 176.678 176.000 0.054 0.000 1.080 134 Q CA -0.170 55.643 55.803 0.017 0.000 0.906 134 Q CB 0.049 28.795 28.738 0.012 0.000 1.227 134 Q HN 0.606 nan 8.270 nan 0.000 0.409 135 N N 0.000 118.719 118.700 0.032 0.000 1.763 135 N HA 0.000 4.740 4.740 0.001 0.000 0.220 135 N CA 0.000 53.060 53.050 0.017 0.000 0.885 135 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 135 N HN 0.000 nan 8.380 nan 0.000 0.667