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 2oig_1_D DATA FIRST_RESID 21 DATA SEQUENCE RPFRFSPEPT LEDIRRLHAE FAAERDWEQF HQPRNLLLAL VGEVGELAEL DATA SEQUENCE FQWKSDTEPG PQAWPPKERA ALQEELSDVL IYLVALAARC HVDLPQAVIS DATA SEQUENCE KMDT 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.354 176.300 0.090 0.000 0.893 21 R CA 0.000 56.140 56.100 0.067 0.000 0.921 21 R CB 0.000 30.335 30.300 0.059 0.000 0.687 22 P HA 0.039 nan 4.420 nan 0.000 0.261 22 P C -1.148 176.199 177.300 0.079 0.000 1.183 22 P CA 0.342 63.478 63.100 0.060 0.000 0.761 22 P CB 0.015 31.725 31.700 0.017 0.000 0.785 23 F N 4.493 124.450 119.950 0.011 0.000 2.375 23 F HA 0.401 4.928 4.527 0.000 0.000 0.361 23 F C 0.326 176.146 175.800 0.033 0.000 1.117 23 F CA -0.732 57.289 58.000 0.034 0.000 1.037 23 F CB 1.137 40.163 39.000 0.042 0.000 1.192 23 F HN 0.241 nan 8.300 nan 0.000 0.452 24 R N 5.373 125.674 120.500 -0.331 0.000 2.807 24 R HA 0.461 4.801 4.340 0.000 0.000 0.276 24 R C -1.073 175.208 176.300 -0.032 0.000 0.979 24 R CA -0.943 55.090 56.100 -0.111 0.000 0.928 24 R CB 1.986 32.233 30.300 -0.087 0.000 1.191 24 R HN 0.524 nan 8.270 nan 0.000 0.471 25 F N 0.400 120.304 119.950 -0.078 0.000 2.444 25 F HA 0.141 4.668 4.527 0.000 0.000 0.331 25 F C 1.067 176.822 175.800 -0.074 0.000 1.167 25 F CA -0.457 57.518 58.000 -0.043 0.000 1.262 25 F CB 1.235 40.249 39.000 0.023 0.000 1.196 25 F HN 0.450 nan 8.300 nan 0.000 0.583 26 S N 2.291 118.057 115.700 0.110 0.000 2.617 26 S HA 0.062 4.532 4.470 0.000 0.000 0.259 26 S C -1.059 173.582 174.600 0.069 0.000 1.301 26 S CA -1.042 57.182 58.200 0.040 0.000 0.984 26 S CB 0.693 63.893 63.200 0.000 0.000 0.954 26 S HN 0.520 nan 8.310 nan 0.000 0.572 27 P HA -0.042 nan 4.420 nan 0.000 0.208 27 P C 0.150 177.476 177.300 0.043 0.000 1.203 27 P CA 1.079 64.203 63.100 0.039 0.000 0.920 27 P CB -0.056 31.656 31.700 0.020 0.000 0.769 28 E N 0.334 120.551 120.200 0.028 0.000 2.243 28 E HA 0.486 4.836 4.350 0.000 0.000 0.260 28 E C -2.518 174.093 176.600 0.020 0.000 0.985 28 E CA -2.550 53.866 56.400 0.026 0.000 0.858 28 E CB 0.074 29.785 29.700 0.018 0.000 1.210 28 E HN -0.028 nan 8.360 nan 0.000 0.411 29 P HA 0.068 nan 4.420 nan 0.000 0.269 29 P C -0.684 176.634 177.300 0.031 0.000 1.217 29 P CA 0.053 63.167 63.100 0.024 0.000 0.783 29 P CB 0.493 32.210 31.700 0.027 0.000 0.898 30 T N 1.102 115.673 114.554 0.028 0.000 2.912 30 T HA 0.234 4.584 4.350 0.000 0.000 0.280 30 T C 1.622 176.340 174.700 0.031 0.000 0.989 30 T CA -0.629 61.490 62.100 0.032 0.000 0.995 30 T CB 0.448 69.329 68.868 0.023 0.000 1.077 30 T HN 0.221 nan 8.240 nan 0.000 0.531 31 L N 0.474 121.716 121.223 0.033 0.000 2.083 31 L HA -0.107 4.233 4.340 0.000 0.000 0.209 31 L C 2.702 179.585 176.870 0.022 0.000 1.083 31 L CA 1.383 56.241 54.840 0.029 0.000 0.752 31 L CB -0.393 41.684 42.059 0.030 0.000 0.899 31 L HN 0.650 nan 8.230 nan 0.000 0.433 32 E N 0.397 120.608 120.200 0.018 0.000 2.153 32 E HA -0.221 4.129 4.350 0.000 0.000 0.194 32 E C 1.714 178.320 176.600 0.010 0.000 0.988 32 E CA 1.344 57.751 56.400 0.012 0.000 0.811 32 E CB -0.042 29.662 29.700 0.007 0.000 0.746 32 E HN 0.369 nan 8.360 nan 0.000 0.466 33 D N -0.290 120.119 120.400 0.014 0.000 2.103 33 D HA -0.080 4.560 4.640 0.000 0.000 0.199 33 D C 2.026 178.339 176.300 0.023 0.000 0.978 33 D CA 0.962 54.970 54.000 0.014 0.000 0.829 33 D CB -0.147 40.663 40.800 0.018 0.000 0.981 33 D HN 0.304 nan 8.370 nan 0.000 0.464 34 I N 0.814 121.403 120.570 0.032 0.000 2.423 34 I HA -0.240 3.930 4.170 0.000 0.000 0.254 34 I C 2.577 178.725 176.117 0.052 0.000 1.151 34 I CA 0.751 62.079 61.300 0.047 0.000 1.421 34 I CB -0.105 37.916 38.000 0.034 0.000 1.079 34 I HN -0.068 nan 8.210 nan 0.000 0.431 35 R N 1.399 121.919 120.500 0.033 0.000 2.060 35 R HA -0.066 4.274 4.340 0.000 0.000 0.225 35 R C 2.359 178.677 176.300 0.029 0.000 1.155 35 R CA 1.124 57.248 56.100 0.040 0.000 0.930 35 R CB -0.143 30.174 30.300 0.028 0.000 0.829 35 R HN 0.157 nan 8.270 nan 0.000 0.433 36 R N 0.620 121.115 120.500 -0.007 0.000 2.388 36 R HA -0.146 4.194 4.340 0.000 0.000 0.233 36 R C 1.942 178.157 176.300 -0.141 0.000 1.156 36 R CA 0.883 56.949 56.100 -0.057 0.000 1.036 36 R CB -0.221 30.047 30.300 -0.053 0.000 0.847 36 R HN 0.373 nan 8.270 nan 0.000 0.483 37 L N -1.378 119.780 121.223 -0.109 0.000 2.187 37 L HA -0.048 4.292 4.340 0.000 0.000 0.197 37 L C 2.686 179.336 176.870 -0.366 0.000 1.090 37 L CA 0.669 55.356 54.840 -0.256 0.000 0.781 37 L CB -1.008 41.093 42.059 0.071 0.000 0.956 37 L HN 0.253 nan 8.230 nan 0.000 0.463 38 H N 1.318 120.377 119.070 -0.017 0.000 2.352 38 H HA -0.186 4.370 4.556 0.000 0.000 0.299 38 H C 1.979 177.287 175.328 -0.032 0.000 1.097 38 H CA 1.738 57.860 56.048 0.123 0.000 1.311 38 H CB 0.238 30.064 29.762 0.107 0.000 1.377 38 H HN 0.299 nan 8.280 nan 0.000 0.504 39 A N 0.879 123.715 122.820 0.028 0.000 1.971 39 A HA -0.260 4.060 4.320 0.000 0.000 0.222 39 A C 2.316 179.785 177.584 -0.192 0.000 1.182 39 A CA 2.310 54.333 52.037 -0.025 0.000 0.649 39 A CB -0.458 18.535 19.000 -0.012 0.000 0.818 39 A HN 0.738 nan 8.150 nan 0.000 0.458 40 E N -1.816 118.161 120.200 -0.372 0.000 2.132 40 E HA 0.078 4.428 4.350 0.000 0.000 0.193 40 E C 1.705 178.029 176.600 -0.460 0.000 0.951 40 E CA 0.407 56.555 56.400 -0.420 0.000 0.843 40 E CB -0.255 29.166 29.700 -0.466 0.000 0.807 40 E HN 0.683 nan 8.360 nan 0.000 0.467 41 F N 1.813 121.597 119.950 -0.276 0.000 2.141 41 F HA -0.317 4.210 4.527 0.000 0.000 0.300 41 F C 2.465 177.855 175.800 -0.683 0.000 1.079 41 F CA 0.955 58.723 58.000 -0.386 0.000 1.264 41 F CB -0.245 38.551 39.000 -0.340 0.000 1.011 41 F HN 0.095 nan 8.300 nan 0.000 0.487 42 A N 0.063 122.457 122.820 -0.710 0.000 1.855 42 A HA 0.109 4.429 4.320 0.000 0.000 0.213 42 A C 2.229 179.443 177.584 -0.617 0.000 1.195 42 A CA 0.980 52.328 52.037 -1.149 0.000 0.610 42 A CB -1.253 17.452 19.000 -0.491 0.000 0.837 42 A HN 0.260 nan 8.150 nan 0.000 0.444 43 A N -0.314 122.303 122.820 -0.339 0.000 2.298 43 A HA -0.156 4.164 4.320 0.000 0.000 0.215 43 A C 1.739 179.208 177.584 -0.192 0.000 1.193 43 A CA 1.782 53.700 52.037 -0.198 0.000 0.697 43 A CB -0.504 18.413 19.000 -0.139 0.000 0.774 43 A HN 0.761 nan 8.150 nan 0.000 0.492 44 E N -1.193 118.849 120.200 -0.264 0.000 2.485 44 E HA 0.091 4.441 4.350 0.000 0.000 0.213 44 E C 1.244 177.704 176.600 -0.233 0.000 0.923 44 E CA -0.234 56.048 56.400 -0.197 0.000 1.054 44 E CB 0.231 29.836 29.700 -0.158 0.000 1.077 44 E HN 0.566 nan 8.360 nan 0.000 0.509 45 R N 1.218 121.457 120.500 -0.435 0.000 2.546 45 R HA 0.115 4.455 4.340 0.000 0.000 0.320 45 R C -0.569 175.546 176.300 -0.309 0.000 1.021 45 R CA -0.108 55.709 56.100 -0.471 0.000 1.088 45 R CB 0.271 30.003 30.300 -0.947 0.000 1.278 45 R HN 0.026 nan 8.270 nan 0.000 0.557 46 D N 0.174 120.459 120.400 -0.192 0.000 3.163 46 D HA -0.213 4.427 4.640 0.000 0.000 0.207 46 D C -0.213 176.223 176.300 0.228 0.000 1.209 46 D CA 0.728 54.735 54.000 0.012 0.000 0.905 46 D CB -0.202 40.645 40.800 0.078 0.000 0.832 46 D HN 0.358 nan 8.370 nan 0.000 0.387 47 W N 0.947 122.162 121.300 -0.142 0.000 3.412 47 W HA 0.128 4.788 4.660 0.000 0.000 0.236 47 W C 2.142 178.428 176.519 -0.389 0.000 1.030 47 W CA -0.012 57.128 57.345 -0.341 0.000 1.850 47 W CB -1.199 27.873 29.460 -0.647 0.000 0.979 47 W HN 0.240 nan 8.180 nan 0.000 0.716 48 E N 0.872 120.985 120.200 -0.144 0.000 2.368 48 E HA -0.320 4.030 4.350 0.000 0.000 0.222 48 E C 1.632 178.347 176.600 0.191 0.000 1.099 48 E CA 2.185 58.636 56.400 0.085 0.000 0.885 48 E CB 0.079 29.866 29.700 0.146 0.000 0.754 48 E HN 0.264 nan 8.360 nan 0.000 0.466 49 Q N -0.568 119.336 119.800 0.173 0.000 1.942 49 Q HA -0.148 4.192 4.340 0.000 0.000 0.203 49 Q C 2.272 178.336 176.000 0.107 0.000 0.987 49 Q CA 1.536 57.394 55.803 0.091 0.000 0.844 49 Q CB -1.049 27.666 28.738 -0.038 0.000 0.911 49 Q HN 0.395 nan 8.270 nan 0.000 0.423 50 F N 0.847 120.827 119.950 0.050 0.000 2.287 50 F HA -0.139 4.388 4.527 0.000 0.000 0.301 50 F C 1.174 177.082 175.800 0.179 0.000 1.069 50 F CA 0.614 58.660 58.000 0.078 0.000 1.372 50 F CB -1.132 37.895 39.000 0.045 0.000 1.056 50 F HN 0.243 nan 8.300 nan 0.000 0.523 51 H N 1.615 120.876 119.070 0.318 0.000 3.513 51 H HA 0.123 4.679 4.556 0.000 0.000 0.253 51 H C 0.159 175.580 175.328 0.154 0.000 1.514 51 H CA -0.343 55.844 56.048 0.232 0.000 1.565 51 H CB -0.475 29.443 29.762 0.259 0.000 1.776 51 H HN 0.352 nan 8.280 nan 0.000 0.562 52 Q N 2.308 122.240 119.800 0.219 0.000 2.351 52 Q HA 0.158 4.498 4.340 0.000 0.000 0.273 52 Q C -1.853 174.201 176.000 0.091 0.000 1.077 52 Q CA -2.264 53.613 55.803 0.123 0.000 0.843 52 Q CB 1.980 30.767 28.738 0.081 0.000 1.367 52 Q HN 0.285 nan 8.270 nan 0.000 0.449 53 P HA -0.297 nan 4.420 nan 0.000 0.208 53 P C 0.779 178.099 177.300 0.034 0.000 0.999 53 P CA 1.675 64.796 63.100 0.035 0.000 0.988 53 P CB 0.114 31.824 31.700 0.017 0.000 0.745 54 R N -1.280 119.235 120.500 0.025 0.000 2.153 54 R HA -0.212 4.128 4.340 0.000 0.000 0.252 54 R C 2.088 178.402 176.300 0.024 0.000 1.158 54 R CA 1.933 58.043 56.100 0.017 0.000 0.975 54 R CB -0.986 29.321 30.300 0.013 0.000 0.871 54 R HN 0.273 nan 8.270 nan 0.000 0.450 55 N N 0.572 119.304 118.700 0.052 0.000 2.069 55 N HA -0.146 4.594 4.740 0.000 0.000 0.191 55 N C 1.779 177.325 175.510 0.060 0.000 1.031 55 N CA 1.217 54.311 53.050 0.074 0.000 0.852 55 N CB -0.286 38.286 38.487 0.143 0.000 1.018 55 N HN 0.175 nan 8.380 nan 0.000 0.423 56 L N -0.194 121.074 121.223 0.074 0.000 2.056 56 L HA -0.119 4.221 4.340 0.000 0.000 0.207 56 L C 2.178 179.061 176.870 0.022 0.000 1.078 56 L CA 0.545 55.431 54.840 0.077 0.000 0.749 56 L CB -0.482 41.609 42.059 0.054 0.000 0.901 56 L HN 0.152 nan 8.230 nan 0.000 0.433 57 L N 0.061 121.287 121.223 0.005 0.000 1.943 57 L HA -0.246 4.094 4.340 0.000 0.000 0.215 57 L C 2.403 179.234 176.870 -0.066 0.000 1.074 57 L CA 1.803 56.630 54.840 -0.022 0.000 0.759 57 L CB -0.529 41.523 42.059 -0.012 0.000 0.888 57 L HN 0.058 nan 8.230 nan 0.000 0.433 58 L N -0.599 120.589 121.223 -0.057 0.000 2.211 58 L HA -0.312 4.028 4.340 0.000 0.000 0.216 58 L C 2.525 179.307 176.870 -0.148 0.000 1.092 58 L CA 1.245 56.037 54.840 -0.079 0.000 0.767 58 L CB -0.839 41.190 42.059 -0.050 0.000 0.894 58 L HN 0.511 nan 8.230 nan 0.000 0.437 59 A N -0.142 122.547 122.820 -0.219 0.000 1.854 59 A HA -0.192 4.128 4.320 0.000 0.000 0.214 59 A C 2.161 179.409 177.584 -0.561 0.000 1.192 59 A CA 1.381 53.145 52.037 -0.456 0.000 0.611 59 A CB -0.721 17.875 19.000 -0.675 0.000 0.832 59 A HN 0.320 nan 8.150 nan 0.000 0.442 60 L N 0.268 121.217 121.223 -0.458 0.000 2.137 60 L HA -0.161 4.179 4.340 0.000 0.000 0.213 60 L C 2.104 178.865 176.870 -0.182 0.000 1.085 60 L CA 2.024 56.704 54.840 -0.267 0.000 0.760 60 L CB -0.370 41.639 42.059 -0.083 0.000 0.893 60 L HN 0.143 nan 8.230 nan 0.000 0.434 61 V N -0.283 119.534 119.914 -0.162 0.000 2.809 61 V HA -0.063 4.057 4.120 0.000 0.000 0.256 61 V C 2.462 178.487 176.094 -0.116 0.000 1.080 61 V CA 1.376 63.609 62.300 -0.112 0.000 1.102 61 V CB -1.036 30.735 31.823 -0.087 0.000 0.705 61 V HN 0.640 nan 8.190 nan 0.000 0.475 62 G N -0.476 108.230 108.800 -0.158 0.000 2.453 62 G HA2 -0.093 3.867 3.960 0.000 0.000 0.215 62 G HA3 -0.093 3.867 3.960 0.000 0.000 0.215 62 G C 1.435 176.268 174.900 -0.111 0.000 1.147 62 G CA 0.172 45.194 45.100 -0.129 0.000 0.802 62 G HN 0.466 nan 8.290 nan 0.000 0.535 63 E N 0.779 120.894 120.200 -0.142 0.000 2.107 63 E HA -0.041 4.309 4.350 0.000 0.000 0.191 63 E C 2.806 179.381 176.600 -0.043 0.000 0.982 63 E CA 0.445 56.798 56.400 -0.078 0.000 0.809 63 E CB -0.629 29.028 29.700 -0.073 0.000 0.756 63 E HN 0.275 nan 8.360 nan 0.000 0.459 64 V N 1.394 121.273 119.914 -0.059 0.000 2.343 64 V HA -0.207 3.913 4.120 0.000 0.000 0.247 64 V C 2.386 178.458 176.094 -0.037 0.000 1.051 64 V CA 2.062 64.336 62.300 -0.043 0.000 1.036 64 V CB -1.115 30.676 31.823 -0.054 0.000 0.654 64 V HN 0.336 nan 8.190 nan 0.000 0.451 65 G N -0.870 107.901 108.800 -0.048 0.000 2.459 65 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 65 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 65 G C 1.477 176.362 174.900 -0.025 0.000 1.183 65 G CA 0.882 45.956 45.100 -0.043 0.000 0.776 65 G HN 0.530 nan 8.290 nan 0.000 0.552 66 E N -0.506 119.682 120.200 -0.020 0.000 2.267 66 E HA -0.097 4.253 4.350 0.000 0.000 0.197 66 E C 2.316 178.943 176.600 0.046 0.000 0.998 66 E CA 0.446 56.849 56.400 0.004 0.000 0.830 66 E CB -0.090 29.611 29.700 0.002 0.000 0.751 66 E HN 0.389 nan 8.360 nan 0.000 0.491 67 L N -0.095 121.159 121.223 0.051 0.000 2.095 67 L HA 0.006 4.346 4.340 0.000 0.000 0.204 67 L C 2.058 179.049 176.870 0.202 0.000 1.080 67 L CA 1.775 56.682 54.840 0.111 0.000 0.759 67 L CB -0.277 41.812 42.059 0.050 0.000 0.914 67 L HN 0.009 nan 8.230 nan 0.000 0.439 68 A N -1.281 121.602 122.820 0.105 0.000 2.066 68 A HA -0.101 4.219 4.320 0.000 0.000 0.218 68 A C 1.924 179.576 177.584 0.113 0.000 1.157 68 A CA 0.855 52.968 52.037 0.127 0.000 0.670 68 A CB -0.584 18.417 19.000 0.001 0.000 0.804 68 A HN 0.543 nan 8.150 nan 0.000 0.453 69 E N -0.302 119.917 120.200 0.031 0.000 2.381 69 E HA 0.067 4.417 4.350 0.000 0.000 0.198 69 E C 0.535 177.113 176.600 -0.037 0.000 1.204 69 E CA 0.069 56.428 56.400 -0.069 0.000 0.998 69 E CB -0.123 29.539 29.700 -0.063 0.000 1.080 69 E HN 0.641 nan 8.360 nan 0.000 0.481 70 L N -2.039 119.229 121.223 0.075 0.000 2.806 70 L HA 0.126 4.466 4.340 0.000 0.000 0.242 70 L C 1.163 178.009 176.870 -0.040 0.000 1.068 70 L CA 0.112 54.966 54.840 0.024 0.000 0.923 70 L CB 0.034 42.179 42.059 0.144 0.000 1.364 70 L HN 0.124 nan 8.230 nan 0.000 0.511 71 F N 1.425 121.462 119.950 0.145 0.000 2.754 71 F HA 0.012 4.539 4.527 0.000 0.000 0.297 71 F C 2.503 178.322 175.800 0.032 0.000 1.122 71 F CA 0.280 58.375 58.000 0.157 0.000 1.400 71 F CB -0.219 38.855 39.000 0.124 0.000 1.117 71 F HN 0.138 nan 8.300 nan 0.000 0.587 72 Q N -0.879 118.931 119.800 0.016 0.000 2.291 72 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 72 Q C 1.324 177.270 176.000 -0.091 0.000 0.976 72 Q CA 1.792 57.466 55.803 -0.215 0.000 0.875 72 Q CB -0.599 27.774 28.738 -0.608 0.000 0.927 72 Q HN 0.647 nan 8.270 nan 0.000 0.450 73 W N 0.443 121.764 121.300 0.035 0.000 2.901 73 W HA 0.285 4.945 4.660 0.000 0.000 0.281 73 W C 0.275 176.779 176.519 -0.025 0.000 1.167 73 W CA -1.109 56.228 57.345 -0.013 0.000 1.506 73 W CB 0.902 30.327 29.460 -0.059 0.000 0.985 73 W HN -0.218 nan 8.180 nan 0.000 0.590 74 K N 1.773 122.293 120.400 0.199 0.000 2.298 74 K HA 0.253 4.573 4.320 0.000 0.000 0.280 74 K C -0.083 176.629 176.600 0.186 0.000 1.032 74 K CA 0.183 56.541 56.287 0.119 0.000 0.958 74 K CB 1.549 34.102 32.500 0.088 0.000 0.978 74 K HN -0.247 nan 8.250 nan 0.000 0.472 75 S N 1.498 117.286 115.700 0.146 0.000 2.541 75 S HA 0.074 4.544 4.470 0.000 0.000 0.283 75 S C 0.610 175.301 174.600 0.153 0.000 1.196 75 S CA -0.703 57.582 58.200 0.142 0.000 1.062 75 S CB 1.221 64.480 63.200 0.099 0.000 1.009 75 S HN 0.443 nan 8.310 nan 0.000 0.502 76 D N 1.795 122.284 120.400 0.148 0.000 2.392 76 D HA -0.025 4.615 4.640 0.000 0.000 0.228 76 D C 0.849 177.210 176.300 0.103 0.000 1.003 76 D CA 0.739 54.822 54.000 0.139 0.000 0.917 76 D CB -0.041 40.827 40.800 0.113 0.000 0.890 76 D HN 0.615 nan 8.370 nan 0.000 0.532 77 T N -1.806 112.801 114.554 0.089 0.000 3.275 77 T HA 0.348 4.698 4.350 0.000 0.000 0.265 77 T C 0.254 174.994 174.700 0.067 0.000 0.978 77 T CA -0.676 61.464 62.100 0.066 0.000 0.923 77 T CB 0.924 69.823 68.868 0.052 0.000 1.126 77 T HN 0.028 nan 8.240 nan 0.000 0.538 78 E N 0.761 121.015 120.200 0.091 0.000 2.423 78 E HA 0.482 4.832 4.350 0.000 0.000 0.269 78 E C -2.147 174.523 176.600 0.117 0.000 0.948 78 E CA -2.272 54.182 56.400 0.090 0.000 0.802 78 E CB 1.152 30.910 29.700 0.097 0.000 1.339 78 E HN -0.208 nan 8.360 nan 0.000 0.445 79 P HA -0.015 nan 4.420 nan 0.000 0.233 79 P C -0.193 177.237 177.300 0.217 0.000 1.157 79 P CA 1.574 64.760 63.100 0.143 0.000 0.764 79 P CB -0.610 31.162 31.700 0.121 0.000 0.798 80 G N -0.537 108.405 108.800 0.236 0.000 3.016 80 G HA2 -0.218 3.742 3.960 0.000 0.000 0.518 80 G HA3 -0.218 3.742 3.960 0.000 0.000 0.518 80 G C -1.825 173.117 174.900 0.069 0.000 1.586 80 G CA -0.502 44.699 45.100 0.167 0.000 1.051 80 G HN 0.038 nan 8.290 nan 0.000 0.572 81 P HA -0.112 nan 4.420 nan 0.000 0.215 81 P C 1.915 178.837 177.300 -0.630 0.000 1.153 81 P CA 1.703 64.112 63.100 -1.152 0.000 0.853 81 P CB 0.087 31.318 31.700 -0.781 0.000 0.788 82 Q N 0.677 120.311 119.800 -0.276 0.000 2.014 82 Q HA -0.132 4.208 4.340 0.000 0.000 0.207 82 Q C 1.268 177.264 176.000 -0.006 0.000 0.993 82 Q CA 1.980 57.698 55.803 -0.141 0.000 0.850 82 Q CB -1.548 27.130 28.738 -0.099 0.000 0.916 82 Q HN 0.094 nan 8.270 nan 0.000 0.417 83 A N -0.444 122.419 122.820 0.072 0.000 2.958 83 A HA 0.128 4.448 4.320 0.000 0.000 0.247 83 A C -1.049 176.739 177.584 0.340 0.000 1.679 83 A CA -0.214 51.919 52.037 0.160 0.000 1.345 83 A CB -1.114 17.963 19.000 0.129 0.000 1.013 83 A HN 0.332 nan 8.150 nan 0.000 0.641 84 W N -0.097 121.185 121.300 -0.030 0.000 2.573 84 W HA 0.489 5.149 4.660 0.000 0.000 0.326 84 W C -2.530 173.972 176.519 -0.028 0.000 1.049 84 W CA -2.768 54.553 57.345 -0.041 0.000 1.220 84 W CB 0.799 30.220 29.460 -0.067 0.000 1.373 84 W HN 0.153 nan 8.180 nan 0.000 0.507 85 P HA -0.121 nan 4.420 nan 0.000 0.264 85 P C -1.429 175.924 177.300 0.088 0.000 1.173 85 P CA -0.069 63.065 63.100 0.057 0.000 0.761 85 P CB 0.463 32.154 31.700 -0.015 0.000 0.794 86 P HA -0.288 nan 4.420 nan 0.000 0.214 86 P C 1.003 178.343 177.300 0.068 0.000 1.164 86 P CA 2.226 65.365 63.100 0.065 0.000 0.942 86 P CB -0.081 31.646 31.700 0.044 0.000 0.791 87 K N -0.358 120.070 120.400 0.046 0.000 2.293 87 K HA -0.178 4.142 4.320 0.000 0.000 0.204 87 K C 2.247 178.883 176.600 0.059 0.000 1.045 87 K CA 1.447 57.758 56.287 0.041 0.000 0.933 87 K CB -0.227 32.284 32.500 0.020 0.000 0.736 87 K HN 0.405 nan 8.250 nan 0.000 0.463 88 E N 0.227 120.476 120.200 0.083 0.000 2.042 88 E HA -0.051 4.299 4.350 0.000 0.000 0.189 88 E C 2.017 178.774 176.600 0.261 0.000 0.974 88 E CA 0.429 56.915 56.400 0.143 0.000 0.806 88 E CB 0.099 29.850 29.700 0.085 0.000 0.769 88 E HN 0.210 nan 8.360 nan 0.000 0.451 89 R N 0.626 121.273 120.500 0.246 0.000 2.189 89 R HA -0.041 4.299 4.340 0.000 0.000 0.223 89 R C 2.183 178.540 176.300 0.096 0.000 1.092 89 R CA 0.783 56.980 56.100 0.161 0.000 0.989 89 R CB -0.127 30.241 30.300 0.114 0.000 0.876 89 R HN 0.081 nan 8.270 nan 0.000 0.457 90 A N 1.369 124.243 122.820 0.091 0.000 1.841 90 A HA -0.060 4.260 4.320 0.000 0.000 0.214 90 A C 2.394 180.017 177.584 0.066 0.000 1.195 90 A CA 1.443 53.518 52.037 0.063 0.000 0.611 90 A CB -0.784 18.247 19.000 0.052 0.000 0.835 90 A HN 0.337 nan 8.150 nan 0.000 0.443 91 A N -0.363 122.504 122.820 0.078 0.000 1.917 91 A HA -0.149 4.171 4.320 0.000 0.000 0.219 91 A C 2.151 179.790 177.584 0.092 0.000 1.182 91 A CA 1.972 54.056 52.037 0.079 0.000 0.633 91 A CB -0.793 18.256 19.000 0.082 0.000 0.819 91 A HN 0.883 nan 8.150 nan 0.000 0.448 92 L N 0.373 121.667 121.223 0.118 0.000 2.081 92 L HA -0.264 4.076 4.340 0.000 0.000 0.212 92 L C 2.645 179.549 176.870 0.057 0.000 1.080 92 L CA 2.889 57.789 54.840 0.100 0.000 0.754 92 L CB -0.688 41.400 42.059 0.047 0.000 0.893 92 L HN 0.722 nan 8.230 nan 0.000 0.433 93 Q N -1.207 118.618 119.800 0.041 0.000 2.096 93 Q HA -0.234 4.106 4.340 0.000 0.000 0.197 93 Q C 2.026 178.042 176.000 0.028 0.000 0.964 93 Q CA 1.466 57.281 55.803 0.021 0.000 0.838 93 Q CB -0.475 28.273 28.738 0.016 0.000 0.906 93 Q HN 0.509 nan 8.270 nan 0.000 0.444 94 E N 0.388 120.611 120.200 0.038 0.000 2.265 94 E HA -0.172 4.178 4.350 0.000 0.000 0.196 94 E C 1.579 178.210 176.600 0.052 0.000 0.996 94 E CA 1.221 57.645 56.400 0.040 0.000 0.832 94 E CB 0.231 29.955 29.700 0.041 0.000 0.756 94 E HN 0.396 nan 8.360 nan 0.000 0.491 95 E N -0.327 119.909 120.200 0.059 0.000 2.075 95 E HA 0.018 4.368 4.350 0.000 0.000 0.190 95 E C 2.102 178.737 176.600 0.058 0.000 0.969 95 E CA 0.382 56.821 56.400 0.066 0.000 0.815 95 E CB -0.383 29.367 29.700 0.084 0.000 0.776 95 E HN 0.283 nan 8.360 nan 0.000 0.457 96 L N 1.084 122.336 121.223 0.048 0.000 2.187 96 L HA -0.193 4.147 4.340 0.000 0.000 0.213 96 L C 2.207 179.092 176.870 0.024 0.000 1.100 96 L CA 0.854 55.712 54.840 0.030 0.000 0.765 96 L CB -0.285 41.782 42.059 0.013 0.000 0.904 96 L HN 0.041 nan 8.230 nan 0.000 0.437 97 S N -0.435 115.281 115.700 0.027 0.000 2.325 97 S HA -0.172 4.298 4.470 0.000 0.000 0.213 97 S C 1.537 176.170 174.600 0.056 0.000 1.031 97 S CA 1.151 59.366 58.200 0.026 0.000 0.984 97 S CB -0.331 62.884 63.200 0.024 0.000 0.939 97 S HN 0.448 nan 8.310 nan 0.000 0.438 98 D N 1.259 121.713 120.400 0.090 0.000 2.170 98 D HA -0.127 4.513 4.640 0.000 0.000 0.193 98 D C 1.982 178.415 176.300 0.221 0.000 1.004 98 D CA 1.221 55.324 54.000 0.172 0.000 0.860 98 D CB -0.409 40.510 40.800 0.199 0.000 0.931 98 D HN 0.183 nan 8.370 nan 0.000 0.448 99 V N 0.980 120.969 119.914 0.125 0.000 2.594 99 V HA -0.205 3.915 4.120 0.000 0.000 0.253 99 V C 2.295 178.439 176.094 0.084 0.000 1.069 99 V CA 0.960 63.315 62.300 0.091 0.000 1.082 99 V CB -0.277 31.570 31.823 0.039 0.000 0.680 99 V HN 0.121 nan 8.190 nan 0.000 0.469 100 L N -0.496 120.764 121.223 0.061 0.000 2.202 100 L HA 0.144 4.484 4.340 0.000 0.000 0.205 100 L C 2.060 178.929 176.870 -0.001 0.000 1.083 100 L CA 1.500 56.359 54.840 0.030 0.000 0.790 100 L CB -0.321 41.748 42.059 0.018 0.000 0.942 100 L HN 0.178 nan 8.230 nan 0.000 0.452 101 I N -1.411 119.151 120.570 -0.014 0.000 2.454 101 I HA -0.315 3.855 4.170 0.000 0.000 0.254 101 I C 1.594 177.493 176.117 -0.363 0.000 1.156 101 I CA 1.419 62.624 61.300 -0.158 0.000 1.433 101 I CB -0.240 37.682 38.000 -0.130 0.000 1.082 101 I HN 0.287 nan 8.210 nan 0.000 0.432 102 Y N -0.684 119.531 120.300 -0.142 0.000 2.503 102 Y HA -0.012 4.538 4.550 0.000 0.000 0.277 102 Y C 2.080 177.904 175.900 -0.126 0.000 1.102 102 Y CA 0.168 58.167 58.100 -0.167 0.000 1.261 102 Y CB 0.060 38.455 38.460 -0.108 0.000 1.096 102 Y HN 0.030 nan 8.280 nan 0.000 0.546 103 L N -0.551 120.710 121.223 0.064 0.000 2.027 103 L HA -0.126 4.214 4.340 0.000 0.000 0.206 103 L C 1.932 178.799 176.870 -0.005 0.000 1.074 103 L CA 1.618 56.476 54.840 0.029 0.000 0.745 103 L CB -0.745 41.329 42.059 0.025 0.000 0.898 103 L HN 0.006 nan 8.230 nan 0.000 0.433 104 V N 0.168 120.061 119.914 -0.035 0.000 2.626 104 V HA -0.194 3.926 4.120 0.000 0.000 0.252 104 V C 2.748 178.800 176.094 -0.072 0.000 1.067 104 V CA 1.358 63.633 62.300 -0.042 0.000 1.081 104 V CB -1.323 30.474 31.823 -0.044 0.000 0.686 104 V HN 0.604 nan 8.190 nan 0.000 0.468 105 A N 0.030 122.750 122.820 -0.166 0.000 1.897 105 A HA -0.117 4.203 4.320 0.000 0.000 0.215 105 A C 2.124 179.670 177.584 -0.063 0.000 1.181 105 A CA 1.772 53.688 52.037 -0.201 0.000 0.620 105 A CB -0.441 18.255 19.000 -0.507 0.000 0.821 105 A HN 0.450 nan 8.150 nan 0.000 0.443 106 L N -0.207 120.999 121.223 -0.028 0.000 2.027 106 L HA 0.031 4.371 4.340 0.000 0.000 0.206 106 L C 2.598 179.479 176.870 0.019 0.000 1.074 106 L CA 2.057 56.902 54.840 0.009 0.000 0.745 106 L CB -0.879 41.193 42.059 0.022 0.000 0.898 106 L HN 0.340 nan 8.230 nan 0.000 0.433 107 A N 0.159 122.990 122.820 0.017 0.000 1.842 107 A HA -0.227 4.093 4.320 0.000 0.000 0.217 107 A C 2.509 180.126 177.584 0.055 0.000 1.206 107 A CA 2.605 54.660 52.037 0.031 0.000 0.630 107 A CB -1.626 17.388 19.000 0.024 0.000 0.839 107 A HN 0.628 nan 8.150 nan 0.000 0.447 108 A N -0.774 122.080 122.820 0.056 0.000 1.971 108 A HA -0.297 4.023 4.320 0.000 0.000 0.222 108 A C 2.181 179.849 177.584 0.140 0.000 1.182 108 A CA 2.701 54.795 52.037 0.094 0.000 0.649 108 A CB -0.505 18.542 19.000 0.078 0.000 0.818 108 A HN 0.519 nan 8.150 nan 0.000 0.458 109 R N -0.812 119.741 120.500 0.088 0.000 2.148 109 R HA -0.026 4.314 4.340 0.000 0.000 0.223 109 R C 1.587 177.887 176.300 -0.001 0.000 1.088 109 R CA 1.792 57.928 56.100 0.061 0.000 0.985 109 R CB -0.899 29.432 30.300 0.052 0.000 0.880 109 R HN 0.567 nan 8.270 nan 0.000 0.451 110 C N -0.900 118.419 119.300 0.032 0.000 2.673 110 C HA 0.275 4.735 4.460 0.000 0.000 0.264 110 C C -0.131 174.914 174.990 0.092 0.000 1.304 110 C CA -0.123 58.902 59.018 0.011 0.000 1.727 110 C CB -1.364 26.394 27.740 0.029 0.000 1.932 110 C HN 0.667 nan 8.230 nan 0.000 0.563 111 H N -1.340 117.742 119.070 0.020 0.000 2.969 111 H HA -0.131 4.425 4.556 0.000 0.000 0.347 111 H C 0.342 175.678 175.328 0.013 0.000 1.235 111 H CA 0.074 56.132 56.048 0.017 0.000 1.179 111 H CB -0.933 28.839 29.762 0.016 0.000 1.578 111 H HN 0.331 nan 8.280 nan 0.000 0.431 112 V N 0.633 120.617 119.914 0.116 0.000 3.502 112 V HA -0.039 4.081 4.120 0.000 0.000 0.288 112 V C 0.776 176.893 176.094 0.038 0.000 1.461 112 V CA 0.826 63.165 62.300 0.065 0.000 1.029 112 V CB 0.827 32.681 31.823 0.051 0.000 0.843 112 V HN 0.815 nan 8.190 nan 0.000 0.438 113 D N 0.596 121.014 120.400 0.030 0.000 2.890 113 D HA -0.226 4.414 4.640 0.000 0.000 0.226 113 D C 0.861 177.171 176.300 0.017 0.000 1.207 113 D CA 0.534 54.543 54.000 0.015 0.000 0.764 113 D CB -0.706 40.096 40.800 0.004 0.000 0.948 113 D HN 0.291 nan 8.370 nan 0.000 0.404 114 L N 3.007 124.242 121.223 0.021 0.000 2.089 114 L HA -0.074 4.266 4.340 0.000 0.000 0.213 114 L C -0.864 176.017 176.870 0.017 0.000 1.079 114 L CA 2.357 57.209 54.840 0.019 0.000 0.758 114 L CB -0.981 41.090 42.059 0.020 0.000 0.891 114 L HN 0.306 nan 8.230 nan 0.000 0.433 115 P HA -0.162 nan 4.420 nan 0.000 0.217 115 P C 1.400 178.707 177.300 0.011 0.000 1.150 115 P CA 1.103 64.213 63.100 0.016 0.000 0.832 115 P CB 0.066 31.775 31.700 0.015 0.000 0.787 116 Q N -0.338 119.467 119.800 0.009 0.000 2.302 116 Q HA 0.129 4.469 4.340 0.000 0.000 0.202 116 Q C 1.941 177.946 176.000 0.007 0.000 0.936 116 Q CA 1.154 56.960 55.803 0.006 0.000 0.886 116 Q CB -1.244 27.496 28.738 0.003 0.000 0.986 116 Q HN 0.045 nan 8.270 nan 0.000 0.487 117 A N -0.494 122.332 122.820 0.009 0.000 2.125 117 A HA -0.071 4.249 4.320 0.000 0.000 0.219 117 A C 1.961 179.549 177.584 0.007 0.000 1.156 117 A CA 1.415 53.457 52.037 0.009 0.000 0.671 117 A CB -0.392 18.616 19.000 0.013 0.000 0.794 117 A HN 0.242 nan 8.150 nan 0.000 0.459 118 V N 0.012 119.931 119.914 0.008 0.000 2.488 118 V HA -0.148 3.972 4.120 0.000 0.000 0.246 118 V C 2.338 178.433 176.094 0.003 0.000 1.046 118 V CA 1.129 63.432 62.300 0.006 0.000 1.053 118 V CB -0.563 31.265 31.823 0.008 0.000 0.679 118 V HN 0.477 nan 8.190 nan 0.000 0.458 119 I N 0.176 120.748 120.570 0.003 0.000 2.133 119 I HA -0.183 3.987 4.170 0.000 0.000 0.238 119 I C 2.690 178.807 176.117 0.000 0.000 1.074 119 I CA 1.685 62.986 61.300 0.001 0.000 1.342 119 I CB -1.318 36.682 38.000 0.001 0.000 1.053 119 I HN 0.306 nan 8.210 nan 0.000 0.404 120 S N 0.433 116.133 115.700 0.002 0.000 2.413 120 S HA -0.289 4.181 4.470 0.000 0.000 0.237 120 S C 1.981 176.581 174.600 0.000 0.000 1.044 120 S CA 2.094 60.295 58.200 0.001 0.000 1.024 120 S CB -0.158 63.044 63.200 0.003 0.000 0.829 120 S HN 0.301 nan 8.310 nan 0.000 0.475 121 K N 1.372 121.772 120.400 0.000 0.000 1.984 121 K HA 0.065 4.385 4.320 0.000 0.000 0.209 121 K C 2.011 178.609 176.600 -0.003 0.000 1.046 121 K CA 1.609 57.895 56.287 -0.001 0.000 0.934 121 K CB -0.510 31.989 32.500 -0.001 0.000 0.717 121 K HN 0.240 nan 8.250 nan 0.000 0.438 122 M N 1.133 120.731 119.600 -0.003 0.000 2.255 122 M HA -0.182 4.298 4.480 0.000 0.000 0.259 122 M C 0.513 176.810 176.300 -0.004 0.000 1.071 122 M CA 1.396 56.693 55.300 -0.005 0.000 1.074 122 M CB -1.159 31.438 32.600 -0.005 0.000 1.384 122 M HN 0.094 nan 8.290 nan 0.000 0.415 123 D N 1.309 121.707 120.400 -0.003 0.000 2.403 123 D HA 0.017 4.657 4.640 0.000 0.000 0.260 123 D C 0.442 176.740 176.300 -0.003 0.000 1.243 123 D CA 0.303 54.302 54.000 -0.003 0.000 0.918 123 D CB -0.207 40.592 40.800 -0.002 0.000 0.939 123 D HN 0.252 nan 8.370 nan 0.000 0.507 124 T N 0.000 114.552 114.554 -0.004 0.000 3.816 124 T HA 0.000 4.350 4.350 0.000 0.000 0.228 124 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 124 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 124 T HN 0.000 nan 8.240 nan 0.000 0.658