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 1gqm_1_K DATA FIRST_RESID 1 DATA SEQUENCE TKLEEHLEGI VNIFHQYSVR KGHFDTLSKG ELKQLLTKEL ANTIKNIKDK DATA SEQUENCE AVIDEIFQGL DANQDEQVDF QEFISLVAIA LKAAHYH 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.672 174.700 -0.047 0.000 1.109 1 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 2 K N -0.092 120.277 120.400 -0.053 0.000 1.985 2 K HA 0.120 4.440 4.320 0.001 0.000 0.210 2 K C 2.183 178.710 176.600 -0.121 0.000 1.047 2 K CA 2.007 58.228 56.287 -0.111 0.000 0.932 2 K CB -0.954 31.512 32.500 -0.057 0.000 0.716 2 K HN 0.448 nan 8.250 nan 0.000 0.439 3 L N 1.649 122.868 121.223 -0.008 0.000 2.012 3 L HA -0.164 4.177 4.340 0.001 0.000 0.210 3 L C 1.773 178.671 176.870 0.046 0.000 1.073 3 L CA 1.964 56.840 54.840 0.060 0.000 0.748 3 L CB -0.709 41.388 42.059 0.064 0.000 0.891 3 L HN 0.329 nan 8.230 nan 0.000 0.431 4 E N -0.742 119.467 120.200 0.015 0.000 2.204 4 E HA -0.225 4.125 4.350 0.001 0.000 0.195 4 E C 2.061 178.668 176.600 0.011 0.000 0.990 4 E CA 1.303 57.714 56.400 0.019 0.000 0.821 4 E CB -0.023 29.682 29.700 0.008 0.000 0.750 4 E HN 0.602 nan 8.360 nan 0.000 0.477 5 E N -0.320 119.857 120.200 -0.040 0.000 2.031 5 E HA -0.192 4.158 4.350 0.001 0.000 0.193 5 E C 2.050 178.642 176.600 -0.014 0.000 0.994 5 E CA 0.927 57.285 56.400 -0.070 0.000 0.800 5 E CB -0.059 29.550 29.700 -0.151 0.000 0.752 5 E HN 0.370 nan 8.360 nan 0.000 0.447 6 H N 0.704 119.799 119.070 0.043 0.000 2.319 6 H HA -0.142 4.414 4.556 0.001 0.000 0.299 6 H C 2.384 177.751 175.328 0.064 0.000 1.092 6 H CA 1.214 57.294 56.048 0.053 0.000 1.302 6 H CB -0.492 29.300 29.762 0.049 0.000 1.373 6 H HN 0.141 nan 8.280 nan 0.000 0.497 7 L N 0.326 121.660 121.223 0.184 0.000 2.012 7 L HA -0.175 4.166 4.340 0.001 0.000 0.210 7 L C 2.567 179.510 176.870 0.121 0.000 1.073 7 L CA 1.547 56.471 54.840 0.140 0.000 0.748 7 L CB -0.543 41.579 42.059 0.106 0.000 0.891 7 L HN 0.244 nan 8.230 nan 0.000 0.431 8 E N 0.413 120.663 120.200 0.083 0.000 2.118 8 E HA -0.206 4.144 4.350 0.001 0.000 0.195 8 E C 2.207 178.861 176.600 0.089 0.000 0.992 8 E CA 1.115 57.551 56.400 0.059 0.000 0.804 8 E CB -0.177 29.544 29.700 0.034 0.000 0.741 8 E HN 0.499 nan 8.360 nan 0.000 0.458 9 G N 1.231 110.104 108.800 0.122 0.000 2.459 9 G HA2 -0.279 3.682 3.960 0.001 0.000 0.217 9 G HA3 -0.279 3.682 3.960 0.001 0.000 0.217 9 G C 1.553 176.560 174.900 0.179 0.000 1.183 9 G CA 1.119 46.309 45.100 0.150 0.000 0.776 9 G HN 0.259 nan 8.290 nan 0.000 0.552 10 I N 0.360 121.054 120.570 0.207 0.000 2.226 10 I HA -0.171 3.999 4.170 0.001 0.000 0.245 10 I C 2.790 179.115 176.117 0.348 0.000 1.100 10 I CA 0.502 61.971 61.300 0.282 0.000 1.374 10 I CB -0.286 37.876 38.000 0.269 0.000 1.057 10 I HN 0.042 nan 8.210 nan 0.000 0.413 11 V N 1.116 121.163 119.914 0.223 0.000 2.295 11 V HA -0.282 3.838 4.120 0.001 0.000 0.246 11 V C 2.201 178.321 176.094 0.045 0.000 1.049 11 V CA 1.999 64.318 62.300 0.032 0.000 1.024 11 V CB -0.907 30.778 31.823 -0.229 0.000 0.648 11 V HN 0.434 nan 8.190 nan 0.000 0.447 12 N N 0.337 119.089 118.700 0.087 0.000 2.021 12 N HA -0.197 4.544 4.740 0.001 0.000 0.198 12 N C 1.610 177.222 175.510 0.171 0.000 1.041 12 N CA 1.841 54.961 53.050 0.117 0.000 0.862 12 N CB -0.629 37.920 38.487 0.104 0.000 1.048 12 N HN 0.358 nan 8.380 nan 0.000 0.427 13 I N 0.458 121.158 120.570 0.217 0.000 2.194 13 I HA -0.246 3.924 4.170 0.001 0.000 0.246 13 I C 2.092 178.398 176.117 0.315 0.000 1.093 13 I CA 0.882 62.349 61.300 0.277 0.000 1.355 13 I CB -0.571 37.617 38.000 0.313 0.000 1.046 13 I HN 0.088 nan 8.210 nan 0.000 0.413 14 F N 0.986 121.012 119.950 0.128 0.000 2.069 14 F HA -0.297 4.230 4.527 0.001 0.000 0.298 14 F C 2.691 178.552 175.800 0.102 0.000 1.113 14 F CA 2.097 60.077 58.000 -0.033 0.000 1.214 14 F CB -0.647 38.332 39.000 -0.036 0.000 0.978 14 F HN 0.170 nan 8.300 nan 0.000 0.474 15 H N -1.067 118.111 119.070 0.179 0.000 2.457 15 H HA -0.162 4.394 4.556 0.001 0.000 0.294 15 H C 2.211 177.506 175.328 -0.056 0.000 1.064 15 H CA 0.831 56.895 56.048 0.026 0.000 1.330 15 H CB -0.134 29.695 29.762 0.111 0.000 1.395 15 H HN 0.474 nan 8.280 nan 0.000 0.541 16 Q N 0.513 120.364 119.800 0.083 0.000 2.135 16 Q HA -0.214 4.127 4.340 0.001 0.000 0.204 16 Q C 1.025 176.872 176.000 -0.255 0.000 0.981 16 Q CA 1.671 57.421 55.803 -0.089 0.000 0.856 16 Q CB 0.023 28.696 28.738 -0.108 0.000 0.902 16 Q HN 0.590 nan 8.270 nan 0.000 0.425 17 Y N -0.231 120.008 120.300 -0.102 0.000 2.436 17 Y HA 0.020 4.570 4.550 0.000 0.000 0.288 17 Y C 2.800 178.598 175.900 -0.171 0.000 1.112 17 Y CA 0.804 58.823 58.100 -0.134 0.000 1.220 17 Y CB 0.164 38.527 38.460 -0.162 0.000 1.073 17 Y HN 0.303 nan 8.280 nan 0.000 0.552 18 S N -0.081 115.530 115.700 -0.148 0.000 2.382 18 S HA -0.150 4.320 4.470 0.001 0.000 0.228 18 S C 1.823 176.425 174.600 0.005 0.000 1.027 18 S CA 1.286 59.375 58.200 -0.184 0.000 0.991 18 S CB -1.262 61.711 63.200 -0.378 0.000 0.823 18 S HN 0.289 nan 8.310 nan 0.000 0.469 19 V N -0.683 119.273 119.914 0.071 0.000 3.573 19 V HA 0.273 4.394 4.120 0.001 0.000 0.270 19 V C 2.087 178.319 176.094 0.230 0.000 1.221 19 V CA 0.352 62.817 62.300 0.275 0.000 1.163 19 V CB -1.079 30.840 31.823 0.160 0.000 0.847 19 V HN 0.314 nan 8.190 nan 0.000 0.468 20 R N 0.942 121.490 120.500 0.081 0.000 2.115 20 R HA 0.189 4.529 4.340 0.001 0.000 0.226 20 R C 0.448 176.777 176.300 0.048 0.000 1.100 20 R CA 0.947 57.078 56.100 0.052 0.000 0.980 20 R CB 0.001 30.307 30.300 0.009 0.000 0.875 20 R HN 0.506 nan 8.270 nan 0.000 0.445 21 K N -1.280 119.129 120.400 0.015 0.000 2.551 21 K HA 0.353 4.673 4.320 0.001 0.000 0.269 21 K C -0.244 176.309 176.600 -0.079 0.000 0.949 21 K CA -0.183 56.085 56.287 -0.032 0.000 0.849 21 K CB 2.479 34.968 32.500 -0.019 0.000 1.411 21 K HN 0.123 nan 8.250 nan 0.000 0.432 22 G N 1.030 109.764 108.800 -0.110 0.000 2.594 22 G HA2 -0.302 3.658 3.960 0.001 0.000 0.297 22 G HA3 -0.302 3.658 3.960 0.001 0.000 0.297 22 G C -0.547 174.221 174.900 -0.220 0.000 1.273 22 G CA 0.009 45.060 45.100 -0.080 0.000 0.974 22 G HN 0.706 nan 8.290 nan 0.000 0.552 23 H N 0.222 119.145 119.070 -0.245 0.000 3.001 23 H HA 0.311 4.867 4.556 0.000 0.000 0.334 23 H C 1.173 176.354 175.328 -0.245 0.000 1.034 23 H CA 0.366 56.264 56.048 -0.250 0.000 1.420 23 H CB 0.021 29.739 29.762 -0.072 0.000 1.405 23 H HN 0.370 nan 8.280 nan 0.000 0.593 24 F N 0.285 120.266 119.950 0.052 0.000 2.558 24 F HA -0.050 4.478 4.527 0.001 0.000 0.298 24 F C 1.980 177.769 175.800 -0.019 0.000 1.119 24 F CA 0.850 58.838 58.000 -0.019 0.000 1.451 24 F CB -0.051 38.906 39.000 -0.073 0.000 1.091 24 F HN 0.562 nan 8.300 nan 0.000 0.563 25 D N -0.656 119.875 120.400 0.218 0.000 2.348 25 D HA 0.004 4.645 4.640 0.001 0.000 0.211 25 D C 0.635 177.154 176.300 0.365 0.000 0.998 25 D CA 0.690 54.844 54.000 0.258 0.000 0.873 25 D CB 0.279 41.225 40.800 0.243 0.000 0.925 25 D HN 0.227 nan 8.370 nan 0.000 0.524 26 T N -2.821 111.874 114.554 0.236 0.000 2.864 26 T HA 0.538 4.888 4.350 0.001 0.000 0.299 26 T C -0.681 174.055 174.700 0.060 0.000 1.166 26 T CA -0.983 61.254 62.100 0.228 0.000 1.007 26 T CB 1.178 70.157 68.868 0.185 0.000 1.219 26 T HN -0.084 nan 8.240 nan 0.000 0.506 27 L N 2.770 124.023 121.223 0.050 0.000 2.312 27 L HA 0.599 4.939 4.340 0.001 0.000 0.281 27 L C 0.929 177.857 176.870 0.097 0.000 1.070 27 L CA -0.619 54.220 54.840 -0.001 0.000 0.805 27 L CB 1.699 43.742 42.059 -0.028 0.000 1.174 27 L HN 1.002 nan 8.230 nan 0.000 0.434 28 S N 1.562 117.282 115.700 0.033 0.000 2.713 28 S HA 0.303 4.774 4.470 0.001 0.000 0.283 28 S C 0.894 175.400 174.600 -0.157 0.000 1.161 28 S CA -0.821 57.383 58.200 0.006 0.000 0.999 28 S CB 1.526 64.702 63.200 -0.040 0.000 1.039 28 S HN 0.653 nan 8.310 nan 0.000 0.548 29 K N 0.662 120.733 120.400 -0.549 0.000 2.059 29 K HA -0.171 4.149 4.320 0.001 0.000 0.212 29 K C 2.068 178.448 176.600 -0.368 0.000 1.050 29 K CA 1.859 57.593 56.287 -0.921 0.000 0.927 29 K CB -1.232 30.605 32.500 -1.106 0.000 0.714 29 K HN 0.832 nan 8.250 nan 0.000 0.447 30 G N 0.782 109.444 108.800 -0.230 0.000 2.421 30 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 30 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 30 G C 1.130 175.991 174.900 -0.064 0.000 1.171 30 G CA 0.989 46.018 45.100 -0.120 0.000 0.775 30 G HN 0.462 nan 8.290 nan 0.000 0.543 31 E N -0.209 119.964 120.200 -0.045 0.000 2.077 31 E HA -0.111 4.239 4.350 0.001 0.000 0.193 31 E C 2.363 178.945 176.600 -0.030 0.000 0.989 31 E CA 0.809 57.216 56.400 0.013 0.000 0.800 31 E CB -0.180 29.527 29.700 0.010 0.000 0.746 31 E HN 0.359 nan 8.360 nan 0.000 0.452 32 L N 1.628 122.819 121.223 -0.054 0.000 2.093 32 L HA -0.144 4.197 4.340 0.001 0.000 0.208 32 L C 2.214 179.046 176.870 -0.064 0.000 1.085 32 L CA 1.686 56.505 54.840 -0.035 0.000 0.755 32 L CB -0.200 41.916 42.059 0.095 0.000 0.904 32 L HN -0.080 nan 8.230 nan 0.000 0.435 33 K N -0.686 119.669 120.400 -0.075 0.000 2.032 33 K HA -0.241 4.079 4.320 0.001 0.000 0.209 33 K C 1.983 178.548 176.600 -0.060 0.000 1.048 33 K CA 2.066 58.317 56.287 -0.060 0.000 0.927 33 K CB -0.129 32.332 32.500 -0.065 0.000 0.712 33 K HN 0.547 nan 8.250 nan 0.000 0.441 34 Q N 0.756 120.531 119.800 -0.043 0.000 2.030 34 Q HA -0.187 4.153 4.340 0.001 0.000 0.204 34 Q C 2.360 178.229 176.000 -0.218 0.000 0.986 34 Q CA 1.773 57.578 55.803 0.003 0.000 0.843 34 Q CB -0.305 28.559 28.738 0.211 0.000 0.904 34 Q HN 0.357 nan 8.270 nan 0.000 0.420 35 L N 0.656 121.507 121.223 -0.620 0.000 2.012 35 L HA -0.235 4.106 4.340 0.001 0.000 0.210 35 L C 2.202 178.858 176.870 -0.358 0.000 1.073 35 L CA 1.260 55.472 54.840 -1.046 0.000 0.748 35 L CB -0.232 41.261 42.059 -0.945 0.000 0.891 35 L HN 0.240 nan 8.230 nan 0.000 0.431 36 L N -0.490 120.630 121.223 -0.172 0.000 1.970 36 L HA -0.269 4.072 4.340 0.001 0.000 0.212 36 L C 2.770 179.614 176.870 -0.043 0.000 1.071 36 L CA 2.356 57.162 54.840 -0.058 0.000 0.751 36 L CB -1.036 41.014 42.059 -0.015 0.000 0.889 36 L HN 0.527 nan 8.230 nan 0.000 0.432 37 T N -1.807 112.724 114.554 -0.038 0.000 2.746 37 T HA -0.162 4.188 4.350 0.001 0.000 0.267 37 T C 1.745 176.452 174.700 0.011 0.000 1.039 37 T CA 1.243 63.340 62.100 -0.006 0.000 1.142 37 T CB -0.263 68.607 68.868 0.003 0.000 0.866 37 T HN 0.226 nan 8.240 nan 0.000 0.444 38 K N 1.484 121.895 120.400 0.018 0.000 2.137 38 K HA 0.134 4.454 4.320 0.001 0.000 0.202 38 K C 1.988 178.624 176.600 0.060 0.000 1.052 38 K CA 0.755 57.079 56.287 0.062 0.000 0.961 38 K CB -0.313 32.263 32.500 0.127 0.000 0.741 38 K HN 0.357 nan 8.250 nan 0.000 0.452 39 E N 0.786 121.003 120.200 0.028 0.000 2.170 39 E HA 0.096 4.447 4.350 0.001 0.000 0.191 39 E C 1.438 178.067 176.600 0.049 0.000 0.981 39 E CA 0.549 56.981 56.400 0.054 0.000 0.830 39 E CB 0.177 29.906 29.700 0.047 0.000 0.775 39 E HN 0.259 nan 8.360 nan 0.000 0.470 40 L N 0.439 121.679 121.223 0.028 0.000 3.066 40 L HA 0.334 4.675 4.340 0.001 0.000 0.265 40 L C 1.714 178.603 176.870 0.032 0.000 1.232 40 L CA -0.193 54.665 54.840 0.031 0.000 1.031 40 L CB 0.362 42.432 42.059 0.019 0.000 1.379 40 L HN -0.053 nan 8.230 nan 0.000 0.563 41 A N 0.614 123.455 122.820 0.035 0.000 1.986 41 A HA -0.187 4.133 4.320 0.001 0.000 0.220 41 A C 1.663 179.274 177.584 0.046 0.000 1.171 41 A CA 1.735 53.793 52.037 0.035 0.000 0.640 41 A CB -0.272 18.750 19.000 0.036 0.000 0.811 41 A HN 0.514 nan 8.150 nan 0.000 0.451 42 N N -1.237 117.500 118.700 0.061 0.000 2.268 42 N HA 0.071 4.812 4.740 0.001 0.000 0.204 42 N C 0.521 176.105 175.510 0.125 0.000 1.124 42 N CA 0.908 54.011 53.050 0.087 0.000 0.838 42 N CB 0.606 39.142 38.487 0.082 0.000 0.994 42 N HN 0.486 nan 8.380 nan 0.000 0.489 43 T N -0.363 114.237 114.554 0.076 0.000 3.138 43 T HA 0.351 4.701 4.350 0.001 0.000 0.245 43 T C 0.865 175.561 174.700 -0.005 0.000 0.982 43 T CA 0.091 62.216 62.100 0.041 0.000 1.134 43 T CB 1.039 69.921 68.868 0.024 0.000 1.032 43 T HN -0.039 nan 8.240 nan 0.000 0.442 44 I N 2.698 123.267 120.570 -0.003 0.000 2.353 44 I HA 0.290 4.461 4.170 0.001 0.000 0.293 44 I C 0.196 176.314 176.117 0.001 0.000 0.992 44 I CA -0.890 60.400 61.300 -0.016 0.000 1.268 44 I CB 1.422 39.410 38.000 -0.019 0.000 1.387 44 I HN 0.087 nan 8.210 nan 0.000 0.478 45 K N 5.904 126.302 120.400 -0.004 0.000 2.448 45 K HA -0.007 4.313 4.320 0.001 0.000 0.278 45 K C 0.356 176.960 176.600 0.007 0.000 1.009 45 K CA 0.246 56.538 56.287 0.008 0.000 0.995 45 K CB 0.125 32.629 32.500 0.006 0.000 0.917 45 K HN 0.736 nan 8.250 nan 0.000 0.481 46 N N 2.111 120.818 118.700 0.012 0.000 2.681 46 N HA -0.250 4.490 4.740 0.001 0.000 0.250 46 N C 0.419 175.934 175.510 0.009 0.000 1.133 46 N CA 0.736 53.792 53.050 0.010 0.000 0.732 46 N CB -1.215 37.277 38.487 0.008 0.000 1.107 46 N HN 0.607 nan 8.380 nan 0.000 0.559 47 I N 0.581 121.156 120.570 0.009 0.000 2.800 47 I HA -0.185 3.985 4.170 0.001 0.000 0.266 47 I C 1.856 177.977 176.117 0.008 0.000 1.249 47 I CA 1.488 62.792 61.300 0.008 0.000 1.458 47 I CB -0.024 37.981 38.000 0.008 0.000 1.093 47 I HN 0.197 nan 8.210 nan 0.000 0.466 48 K N 0.125 120.531 120.400 0.010 0.000 2.288 48 K HA -0.070 4.250 4.320 0.001 0.000 0.201 48 K C 0.059 176.662 176.600 0.006 0.000 1.048 48 K CA 0.360 56.652 56.287 0.009 0.000 0.956 48 K CB -0.067 32.439 32.500 0.011 0.000 0.746 48 K HN 0.313 nan 8.250 nan 0.000 0.461 49 D N 1.025 121.429 120.400 0.007 0.000 2.389 49 D HA -0.016 4.624 4.640 0.001 0.000 0.247 49 D C 0.850 177.153 176.300 0.004 0.000 1.128 49 D CA 0.219 54.222 54.000 0.006 0.000 0.884 49 D CB 1.141 41.945 40.800 0.006 0.000 1.194 49 D HN -0.170 nan 8.370 nan 0.000 0.441 50 K N 2.030 122.431 120.400 0.002 0.000 2.032 50 K HA -0.213 4.107 4.320 0.001 0.000 0.209 50 K C 1.718 178.321 176.600 0.006 0.000 1.048 50 K CA 1.188 57.475 56.287 -0.000 0.000 0.927 50 K CB -0.121 32.378 32.500 -0.002 0.000 0.712 50 K HN 0.480 nan 8.250 nan 0.000 0.441 51 A N 0.678 123.503 122.820 0.008 0.000 1.908 51 A HA -0.139 4.182 4.320 0.001 0.000 0.218 51 A C 2.308 179.902 177.584 0.017 0.000 1.181 51 A CA 1.784 53.829 52.037 0.012 0.000 0.627 51 A CB -0.598 18.408 19.000 0.010 0.000 0.818 51 A HN 0.171 nan 8.150 nan 0.000 0.445 52 V N -0.394 119.528 119.914 0.014 0.000 2.379 52 V HA -0.214 3.907 4.120 0.001 0.000 0.245 52 V C 2.375 178.485 176.094 0.026 0.000 1.044 52 V CA 1.879 64.189 62.300 0.016 0.000 1.036 52 V CB -0.587 31.242 31.823 0.009 0.000 0.664 52 V HN 0.557 nan 8.190 nan 0.000 0.453 53 I N 0.089 120.674 120.570 0.024 0.000 2.286 53 I HA -0.222 3.949 4.170 0.001 0.000 0.248 53 I C 2.192 178.348 176.117 0.065 0.000 1.115 53 I CA 1.465 62.786 61.300 0.034 0.000 1.392 53 I CB -0.274 37.732 38.000 0.009 0.000 1.065 53 I HN 0.300 nan 8.210 nan 0.000 0.418 54 D N 0.230 120.662 120.400 0.053 0.000 2.117 54 D HA -0.225 4.416 4.640 0.001 0.000 0.198 54 D C 2.038 178.407 176.300 0.115 0.000 0.982 54 D CA 1.049 55.102 54.000 0.089 0.000 0.828 54 D CB -0.127 40.706 40.800 0.055 0.000 0.967 54 D HN 0.386 nan 8.370 nan 0.000 0.464 55 E N 0.075 120.317 120.200 0.069 0.000 2.153 55 E HA -0.130 4.220 4.350 0.001 0.000 0.194 55 E C 2.135 178.768 176.600 0.055 0.000 0.988 55 E CA 0.575 57.005 56.400 0.049 0.000 0.811 55 E CB -0.025 29.689 29.700 0.025 0.000 0.746 55 E HN 0.260 nan 8.360 nan 0.000 0.466 56 I N 0.153 120.767 120.570 0.073 0.000 2.406 56 I HA -0.170 4.000 4.170 0.001 0.000 0.249 56 I C 2.088 178.275 176.117 0.116 0.000 1.122 56 I CA 0.421 61.763 61.300 0.069 0.000 1.431 56 I CB -0.160 37.877 38.000 0.062 0.000 1.087 56 I HN 0.179 nan 8.210 nan 0.000 0.424 57 F N 1.780 121.735 119.950 0.008 0.000 2.084 57 F HA -0.248 4.280 4.527 0.001 0.000 0.296 57 F C 2.622 178.429 175.800 0.010 0.000 1.111 57 F CA 1.591 59.600 58.000 0.016 0.000 1.224 57 F CB -0.340 38.666 39.000 0.011 0.000 0.991 57 F HN 0.017 nan 8.300 nan 0.000 0.471 58 Q N 0.274 120.101 119.800 0.044 0.000 2.248 58 Q HA -0.142 4.198 4.340 0.001 0.000 0.208 58 Q C 2.425 178.348 176.000 -0.128 0.000 0.984 58 Q CA 1.480 57.235 55.803 -0.080 0.000 0.875 58 Q CB -1.303 27.448 28.738 0.021 0.000 0.910 58 Q HN 0.599 nan 8.270 nan 0.000 0.433 59 G N 0.013 108.762 108.800 -0.084 0.000 2.426 59 G HA2 -0.042 3.919 3.960 0.001 0.000 0.214 59 G HA3 -0.042 3.919 3.960 0.001 0.000 0.214 59 G C 1.526 176.363 174.900 -0.105 0.000 1.156 59 G CA -0.080 44.972 45.100 -0.080 0.000 0.802 59 G HN 0.234 nan 8.290 nan 0.000 0.534 60 L N 0.495 121.648 121.223 -0.117 0.000 2.141 60 L HA 0.050 4.390 4.340 0.001 0.000 0.209 60 L C 1.062 177.832 176.870 -0.168 0.000 1.094 60 L CA 0.561 55.335 54.840 -0.109 0.000 0.763 60 L CB -0.108 41.925 42.059 -0.044 0.000 0.908 60 L HN 0.113 nan 8.230 nan 0.000 0.437 61 D N 0.514 120.732 120.400 -0.304 0.000 2.619 61 D HA 0.193 4.833 4.640 0.001 0.000 0.224 61 D C 1.137 177.324 176.300 -0.189 0.000 1.133 61 D CA 0.179 53.992 54.000 -0.312 0.000 1.017 61 D CB 0.988 41.446 40.800 -0.570 0.000 1.077 61 D HN 0.132 nan 8.370 nan 0.000 0.503 62 A N 3.373 126.119 122.820 -0.123 0.000 1.972 62 A HA -0.213 4.107 4.320 0.001 0.000 0.219 62 A C 1.793 179.336 177.584 -0.068 0.000 1.169 62 A CA 1.234 53.220 52.037 -0.085 0.000 0.635 62 A CB -0.361 18.600 19.000 -0.065 0.000 0.810 62 A HN 0.600 nan 8.150 nan 0.000 0.446 63 N N -1.577 117.085 118.700 -0.064 0.000 2.336 63 N HA -0.012 4.728 4.740 0.001 0.000 0.189 63 N C 0.060 175.543 175.510 -0.046 0.000 1.113 63 N CA 0.664 53.688 53.050 -0.044 0.000 0.858 63 N CB -0.046 38.425 38.487 -0.028 0.000 0.970 63 N HN 0.340 nan 8.380 nan 0.000 0.471 64 Q N 0.036 119.795 119.800 -0.069 0.000 2.489 64 Q HA -0.146 4.194 4.340 0.001 0.000 0.259 64 Q C -0.599 175.380 176.000 -0.035 0.000 0.934 64 Q CA 1.390 57.159 55.803 -0.058 0.000 1.131 64 Q CB -2.158 26.560 28.738 -0.035 0.000 1.472 64 Q HN 0.845 nan 8.270 nan 0.000 0.560 65 D N -0.090 120.286 120.400 -0.041 0.000 2.336 65 D HA 0.046 4.686 4.640 0.001 0.000 0.228 65 D C 0.243 176.544 176.300 0.002 0.000 1.120 65 D CA 0.106 54.093 54.000 -0.022 0.000 0.839 65 D CB 0.305 41.086 40.800 -0.032 0.000 0.932 65 D HN 0.152 nan 8.370 nan 0.000 0.509 66 E N -0.531 119.689 120.200 0.034 0.000 2.722 66 E HA -0.185 4.165 4.350 0.001 0.000 0.265 66 E C -0.463 176.293 176.600 0.261 0.000 1.081 66 E CA 0.803 57.322 56.400 0.199 0.000 0.781 66 E CB -1.445 28.351 29.700 0.161 0.000 1.372 66 E HN 0.577 nan 8.360 nan 0.000 0.423 67 Q N -0.919 118.944 119.800 0.104 0.000 2.421 67 Q HA 0.583 4.923 4.340 0.001 0.000 0.280 67 Q C -0.325 175.721 176.000 0.077 0.000 1.085 67 Q CA -0.766 55.114 55.803 0.128 0.000 0.807 67 Q CB 2.634 31.374 28.738 0.003 0.000 1.405 67 Q HN -0.023 nan 8.270 nan 0.000 0.419 68 V N 2.788 122.805 119.914 0.172 0.000 2.326 68 V HA 0.159 4.279 4.120 0.001 0.000 0.281 68 V C -0.409 175.839 176.094 0.257 0.000 1.015 68 V CA -0.780 61.614 62.300 0.157 0.000 0.823 68 V CB 1.211 33.172 31.823 0.231 0.000 1.009 68 V HN 0.741 nan 8.190 nan 0.000 0.436 69 D N 2.699 123.219 120.400 0.200 0.000 2.383 69 D HA 0.089 4.729 4.640 0.001 0.000 0.248 69 D C 1.003 177.424 176.300 0.203 0.000 1.170 69 D CA -0.601 53.556 54.000 0.261 0.000 0.977 69 D CB 0.769 41.671 40.800 0.169 0.000 1.120 69 D HN 0.238 nan 8.370 nan 0.000 0.481 70 F N -0.007 119.910 119.950 -0.056 0.000 2.126 70 F HA -0.194 4.333 4.527 0.000 0.000 0.299 70 F C 2.342 178.070 175.800 -0.120 0.000 1.096 70 F CA 1.674 59.435 58.000 -0.399 0.000 1.255 70 F CB -0.250 38.427 39.000 -0.539 0.000 0.997 70 F HN 0.315 nan 8.300 nan 0.000 0.479 71 Q N 0.483 120.285 119.800 0.003 0.000 2.077 71 Q HA -0.248 4.092 4.340 0.001 0.000 0.206 71 Q C 2.014 177.949 176.000 -0.109 0.000 0.989 71 Q CA 2.481 58.257 55.803 -0.045 0.000 0.853 71 Q CB -0.274 28.472 28.738 0.012 0.000 0.907 71 Q HN 0.572 nan 8.270 nan 0.000 0.418 72 E N -1.287 118.884 120.200 -0.048 0.000 2.285 72 E HA -0.085 4.266 4.350 0.001 0.000 0.194 72 E C 1.495 178.071 176.600 -0.039 0.000 0.997 72 E CA 0.325 56.700 56.400 -0.041 0.000 0.845 72 E CB -0.162 29.532 29.700 -0.011 0.000 0.782 72 E HN 0.364 nan 8.360 nan 0.000 0.491 73 F N 1.638 121.436 119.950 -0.253 0.000 2.293 73 F HA -0.131 4.396 4.527 0.000 0.000 0.300 73 F C 1.890 177.475 175.800 -0.359 0.000 1.086 73 F CA 0.789 58.626 58.000 -0.272 0.000 1.375 73 F CB 0.146 38.944 39.000 -0.335 0.000 1.045 73 F HN -0.068 nan 8.300 nan 0.000 0.516 74 I N -0.446 119.829 120.570 -0.491 0.000 2.248 74 I HA -0.360 3.811 4.170 0.001 0.000 0.248 74 I C 2.347 178.245 176.117 -0.366 0.000 1.107 74 I CA 1.485 62.500 61.300 -0.475 0.000 1.373 74 I CB -0.971 36.827 38.000 -0.337 0.000 1.055 74 I HN 0.106 nan 8.210 nan 0.000 0.418 75 S N 0.894 116.431 115.700 -0.272 0.000 2.400 75 S HA -0.171 4.300 4.470 0.001 0.000 0.232 75 S C 1.900 176.349 174.600 -0.251 0.000 1.025 75 S CA 1.159 59.233 58.200 -0.211 0.000 0.993 75 S CB -0.355 62.757 63.200 -0.146 0.000 0.808 75 S HN 0.329 nan 8.310 nan 0.000 0.478 76 L N 1.879 122.895 121.223 -0.345 0.000 2.093 76 L HA 0.005 4.345 4.340 0.001 0.000 0.208 76 L C 2.053 178.683 176.870 -0.400 0.000 1.085 76 L CA 1.433 56.062 54.840 -0.352 0.000 0.755 76 L CB -0.591 41.253 42.059 -0.359 0.000 0.904 76 L HN 0.139 nan 8.230 nan 0.000 0.435 77 V N 0.078 119.671 119.914 -0.535 0.000 2.358 77 V HA -0.243 3.878 4.120 0.001 0.000 0.246 77 V C 2.834 178.786 176.094 -0.237 0.000 1.047 77 V CA 1.437 63.511 62.300 -0.376 0.000 1.035 77 V CB -1.728 29.875 31.823 -0.367 0.000 0.658 77 V HN 0.566 nan 8.190 nan 0.000 0.452 78 A N 0.351 123.036 122.820 -0.225 0.000 1.892 78 A HA -0.222 4.098 4.320 0.001 0.000 0.218 78 A C 2.229 179.723 177.584 -0.149 0.000 1.188 78 A CA 2.258 54.197 52.037 -0.164 0.000 0.631 78 A CB -0.604 18.306 19.000 -0.150 0.000 0.822 78 A HN 0.494 nan 8.150 nan 0.000 0.447 79 I N -0.452 120.024 120.570 -0.157 0.000 2.113 79 I HA -0.310 3.860 4.170 0.001 0.000 0.238 79 I C 3.054 179.088 176.117 -0.138 0.000 1.070 79 I CA 1.170 62.386 61.300 -0.140 0.000 1.332 79 I CB -0.479 37.443 38.000 -0.130 0.000 1.044 79 I HN 0.383 nan 8.210 nan 0.000 0.402 80 A N 0.693 123.428 122.820 -0.140 0.000 1.873 80 A HA -0.281 4.039 4.320 0.001 0.000 0.218 80 A C 2.255 179.777 177.584 -0.103 0.000 1.193 80 A CA 1.989 53.957 52.037 -0.115 0.000 0.629 80 A CB -1.106 17.827 19.000 -0.111 0.000 0.826 80 A HN 0.409 nan 8.150 nan 0.000 0.447 81 L N -0.036 121.125 121.223 -0.104 0.000 2.081 81 L HA -0.185 4.155 4.340 0.001 0.000 0.212 81 L C 2.270 179.102 176.870 -0.064 0.000 1.080 81 L CA 2.607 57.402 54.840 -0.075 0.000 0.754 81 L CB -0.676 41.332 42.059 -0.084 0.000 0.893 81 L HN 0.524 nan 8.230 nan 0.000 0.433 82 K N -1.014 119.327 120.400 -0.098 0.000 2.026 82 K HA -0.151 4.169 4.320 0.001 0.000 0.208 82 K C 2.003 178.536 176.600 -0.111 0.000 1.048 82 K CA 1.291 57.517 56.287 -0.101 0.000 0.929 82 K CB -0.190 32.227 32.500 -0.139 0.000 0.713 82 K HN 0.424 nan 8.250 nan 0.000 0.439 83 A N 1.091 123.809 122.820 -0.170 0.000 1.902 83 A HA -0.127 4.193 4.320 0.001 0.000 0.217 83 A C 2.305 179.741 177.584 -0.247 0.000 1.181 83 A CA 1.907 53.798 52.037 -0.244 0.000 0.623 83 A CB -0.768 18.105 19.000 -0.212 0.000 0.818 83 A HN 0.484 nan 8.150 nan 0.000 0.443 84 A N -0.999 121.736 122.820 -0.141 0.000 1.883 84 A HA -0.257 4.063 4.320 0.001 0.000 0.217 84 A C 2.144 179.744 177.584 0.027 0.000 1.186 84 A CA 1.839 53.831 52.037 -0.076 0.000 0.624 84 A CB -0.942 18.081 19.000 0.038 0.000 0.822 84 A HN 0.774 nan 8.150 nan 0.000 0.444 85 H N -2.213 116.851 119.070 -0.010 0.000 2.524 85 H HA -0.117 4.440 4.556 0.001 0.000 0.282 85 H C 1.613 177.019 175.328 0.130 0.000 1.016 85 H CA 1.430 57.513 56.048 0.059 0.000 1.270 85 H CB -0.272 29.508 29.762 0.029 0.000 1.394 85 H HN 0.604 nan 8.280 nan 0.000 0.568 86 Y N 2.037 122.311 120.300 -0.044 0.000 2.497 86 Y HA -0.102 4.449 4.550 0.001 0.000 0.292 86 Y C 0.882 176.739 175.900 -0.072 0.000 1.137 86 Y CA 0.458 58.510 58.100 -0.080 0.000 1.285 86 Y CB -0.250 38.152 38.460 -0.097 0.000 0.991 86 Y HN 0.272 nan 8.280 nan 0.000 0.556 87 H N 0.000 119.111 119.070 0.069 0.000 2.539 87 H HA 0.000 4.556 4.556 0.001 0.000 0.296 87 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 87 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 87 H HN 0.000 nan 8.280 nan 0.000 0.496