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 3aa8_1_A DATA FIRST_RESID 9 DATA SEQUENCE TAVVVVLCTA PDEATAQDLA AKVLAEKLAA CATLIPGATS LYYWEGKLEQ DATA SEQUENCE EYVVQMILKT TVSHQQALLE CLKSHHPYQT PELLVLPVTH GDTDYLSWLN DATA SEQUENCE ASL 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.698 174.700 -0.004 0.000 1.109 9 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 9 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 10 A N 2.164 124.985 122.820 0.002 0.000 2.462 10 A HA 0.671 5.652 4.320 1.101 0.000 0.243 10 A C 0.720 178.313 177.584 0.015 0.000 1.076 10 A CA -0.254 51.790 52.037 0.013 0.000 0.773 10 A CB -0.102 18.907 19.000 0.016 0.000 1.010 10 A HN 1.372 nan 8.150 nan 0.000 0.493 11 V N 0.861 120.790 119.914 0.024 0.000 3.096 11 V HA 0.907 5.688 4.120 1.101 0.000 0.319 11 V C 0.077 176.196 176.094 0.042 0.000 1.103 11 V CA -0.152 62.166 62.300 0.031 0.000 1.016 11 V CB 1.107 32.950 31.823 0.035 0.000 1.090 11 V HN 1.621 nan 8.190 nan 0.000 0.449 12 V N -0.263 119.679 119.914 0.046 0.000 3.159 12 V HA 0.920 5.701 4.120 1.101 0.000 0.308 12 V C -0.353 175.773 176.094 0.053 0.000 1.190 12 V CA -0.393 61.935 62.300 0.046 0.000 1.037 12 V CB 1.458 33.303 31.823 0.037 0.000 1.060 12 V HN 1.709 nan 8.190 nan 0.000 0.437 13 V N -0.204 119.740 119.914 0.050 0.000 2.459 13 V HA 0.889 5.669 4.120 1.101 0.000 0.295 13 V C -0.265 175.853 176.094 0.039 0.000 1.029 13 V CA -0.624 61.707 62.300 0.051 0.000 0.874 13 V CB 1.119 32.973 31.823 0.051 0.000 0.985 13 V HN 0.835 nan 8.190 nan 0.000 0.438 14 V N 5.923 125.860 119.914 0.038 0.000 2.459 14 V HA 0.495 5.275 4.120 1.101 0.000 0.295 14 V C -0.072 176.038 176.094 0.028 0.000 1.029 14 V CA -0.492 61.826 62.300 0.030 0.000 0.874 14 V CB 1.632 33.473 31.823 0.030 0.000 0.985 14 V HN 0.802 nan 8.190 nan 0.000 0.438 15 L N 4.693 125.928 121.223 0.021 0.000 2.282 15 L HA 0.684 5.685 4.340 1.101 0.000 0.288 15 L C -0.387 176.492 176.870 0.014 0.000 1.033 15 L CA -0.192 54.659 54.840 0.017 0.000 0.807 15 L CB 1.521 43.588 42.059 0.013 0.000 1.209 15 L HN 0.728 nan 8.230 nan 0.000 0.423 16 C N 2.374 121.687 119.300 0.021 0.000 2.985 16 C HA 0.798 5.919 4.460 1.101 0.000 0.314 16 C C 0.076 175.092 174.990 0.044 0.000 1.215 16 C CA -0.184 58.851 59.018 0.029 0.000 1.414 16 C CB 1.894 29.664 27.740 0.050 0.000 1.842 16 C HN 0.935 nan 8.230 nan 0.000 0.477 17 T N 2.195 116.790 114.554 0.068 0.000 2.885 17 T HA 0.862 5.872 4.350 1.101 0.000 0.285 17 T C -0.423 174.385 174.700 0.180 0.000 1.019 17 T CA -0.353 61.795 62.100 0.080 0.000 1.010 17 T CB 1.742 70.644 68.868 0.057 0.000 1.022 17 T HN 1.577 nan 8.240 nan 0.000 0.466 18 A N 2.900 125.764 122.820 0.073 0.000 2.374 18 A HA 0.802 5.782 4.320 1.101 0.000 0.317 18 A C -1.984 175.576 177.584 -0.040 0.000 1.094 18 A CA -2.158 49.866 52.037 -0.022 0.000 0.765 18 A CB 1.410 20.358 19.000 -0.088 0.000 1.268 18 A HN 0.634 nan 8.150 nan 0.000 0.438 19 P HA 0.002 nan 4.420 nan 0.000 0.226 19 P C -0.390 176.973 177.300 0.104 0.000 1.153 19 P CA 1.366 64.477 63.100 0.018 0.000 0.777 19 P CB -0.068 31.578 31.700 -0.090 0.000 0.794 20 D N -2.980 117.443 120.400 0.037 0.000 2.622 20 D HA 0.110 5.411 4.640 1.101 0.000 0.255 20 D C 0.474 176.810 176.300 0.060 0.000 1.246 20 D CA -0.708 53.358 54.000 0.111 0.000 0.795 20 D CB 0.351 41.182 40.800 0.052 0.000 1.369 20 D HN -0.412 nan 8.370 nan 0.000 0.425 21 E N 0.352 120.608 120.200 0.092 0.000 2.085 21 E HA -0.076 4.935 4.350 1.101 0.000 0.194 21 E C 1.965 178.568 176.600 0.006 0.000 0.994 21 E CA 2.319 58.751 56.400 0.052 0.000 0.801 21 E CB -0.429 29.305 29.700 0.056 0.000 0.743 21 E HN 0.552 nan 8.360 nan 0.000 0.453 22 A N 0.089 122.904 122.820 -0.008 0.000 1.898 22 A HA -0.175 4.806 4.320 1.101 0.000 0.216 22 A C 2.382 179.936 177.584 -0.050 0.000 1.181 22 A CA 1.971 53.992 52.037 -0.027 0.000 0.620 22 A CB -0.963 18.020 19.000 -0.029 0.000 0.819 22 A HN 0.267 nan 8.150 nan 0.000 0.442 23 T N 0.371 114.881 114.554 -0.075 0.000 2.746 23 T HA -0.046 4.964 4.350 1.101 0.000 0.267 23 T C 2.227 176.862 174.700 -0.108 0.000 1.039 23 T CA 1.642 63.667 62.100 -0.126 0.000 1.142 23 T CB -0.474 68.265 68.868 -0.216 0.000 0.866 23 T HN 0.597 nan 8.240 nan 0.000 0.444 24 A N 1.046 123.822 122.820 -0.074 0.000 1.883 24 A HA -0.199 4.781 4.320 1.101 0.000 0.217 24 A C 2.249 179.813 177.584 -0.032 0.000 1.186 24 A CA 2.006 54.017 52.037 -0.044 0.000 0.624 24 A CB -0.770 18.219 19.000 -0.018 0.000 0.822 24 A HN 0.547 nan 8.150 nan 0.000 0.444 25 Q N -0.880 118.903 119.800 -0.028 0.000 2.119 25 Q HA -0.215 4.785 4.340 1.101 0.000 0.201 25 Q C 1.717 177.694 176.000 -0.038 0.000 0.972 25 Q CA 1.748 57.537 55.803 -0.024 0.000 0.847 25 Q CB -0.149 28.579 28.738 -0.017 0.000 0.903 25 Q HN 0.725 nan 8.270 nan 0.000 0.433 26 D N -0.449 119.920 120.400 -0.052 0.000 2.117 26 D HA -0.134 5.167 4.640 1.101 0.000 0.198 26 D C 1.789 178.039 176.300 -0.083 0.000 0.982 26 D CA 0.886 54.845 54.000 -0.068 0.000 0.828 26 D CB -0.005 40.751 40.800 -0.074 0.000 0.967 26 D HN 0.264 nan 8.370 nan 0.000 0.464 27 L N 0.052 121.232 121.223 -0.072 0.000 2.017 27 L HA -0.098 4.902 4.340 1.101 0.000 0.208 27 L C 2.592 179.436 176.870 -0.044 0.000 1.073 27 L CA 1.179 55.985 54.840 -0.056 0.000 0.745 27 L CB -0.541 41.502 42.059 -0.026 0.000 0.894 27 L HN 0.103 nan 8.230 nan 0.000 0.432 28 A N -0.054 122.748 122.820 -0.030 0.000 1.898 28 A HA -0.153 4.827 4.320 1.101 0.000 0.216 28 A C 2.530 180.095 177.584 -0.032 0.000 1.181 28 A CA 1.638 53.663 52.037 -0.019 0.000 0.620 28 A CB -0.699 18.298 19.000 -0.005 0.000 0.819 28 A HN 0.402 nan 8.150 nan 0.000 0.442 29 A N 1.019 123.814 122.820 -0.042 0.000 1.908 29 A HA -0.218 4.762 4.320 1.101 0.000 0.218 29 A C 2.122 179.665 177.584 -0.068 0.000 1.181 29 A CA 2.104 54.113 52.037 -0.047 0.000 0.627 29 A CB -0.529 18.442 19.000 -0.048 0.000 0.818 29 A HN 0.727 nan 8.150 nan 0.000 0.445 30 K N 0.076 120.413 120.400 -0.104 0.000 2.116 30 K HA -0.021 4.959 4.320 1.101 0.000 0.203 30 K C 1.669 178.208 176.600 -0.103 0.000 1.052 30 K CA 1.472 57.675 56.287 -0.140 0.000 0.952 30 K CB -0.850 31.482 32.500 -0.281 0.000 0.729 30 K HN 0.446 nan 8.250 nan 0.000 0.446 31 V N -0.341 119.528 119.914 -0.075 0.000 2.548 31 V HA -0.109 4.671 4.120 1.101 0.000 0.249 31 V C 2.172 178.232 176.094 -0.058 0.000 1.055 31 V CA 0.949 63.221 62.300 -0.046 0.000 1.065 31 V CB -0.768 31.043 31.823 -0.020 0.000 0.681 31 V HN 0.193 nan 8.190 nan 0.000 0.462 32 L N 0.734 121.924 121.223 -0.054 0.000 2.044 32 L HA 0.051 5.052 4.340 1.101 0.000 0.205 32 L C 3.048 179.880 176.870 -0.063 0.000 1.075 32 L CA 1.517 56.323 54.840 -0.057 0.000 0.747 32 L CB -0.867 41.174 42.059 -0.030 0.000 0.903 32 L HN 0.390 nan 8.230 nan 0.000 0.435 33 A N -0.469 122.318 122.820 -0.055 0.000 1.933 33 A HA -0.178 4.802 4.320 1.101 0.000 0.218 33 A C 2.064 179.616 177.584 -0.054 0.000 1.175 33 A CA 1.383 53.390 52.037 -0.051 0.000 0.628 33 A CB -0.306 18.664 19.000 -0.050 0.000 0.814 33 A HN 0.342 nan 8.150 nan 0.000 0.444 34 E N -0.309 119.857 120.200 -0.057 0.000 2.511 34 E HA -0.020 4.990 4.350 1.101 0.000 0.196 34 E C -0.256 176.302 176.600 -0.070 0.000 1.066 34 E CA 0.310 56.682 56.400 -0.047 0.000 0.871 34 E CB -0.155 29.528 29.700 -0.028 0.000 0.863 34 E HN 0.621 nan 8.360 nan 0.000 0.520 35 K N 0.041 120.380 120.400 -0.102 0.000 3.071 35 K HA -0.184 4.796 4.320 1.101 0.000 0.265 35 K C 0.669 177.115 176.600 -0.256 0.000 1.060 35 K CA 0.203 56.389 56.287 -0.169 0.000 0.767 35 K CB -1.705 30.703 32.500 -0.153 0.000 1.241 35 K HN 0.177 nan 8.250 nan 0.000 0.486 36 L N -0.902 120.211 121.223 -0.184 0.000 2.616 36 L HA 0.272 5.272 4.340 1.101 0.000 0.229 36 L C 0.704 177.472 176.870 -0.171 0.000 1.110 36 L CA 0.173 54.908 54.840 -0.174 0.000 0.884 36 L CB 0.523 42.558 42.059 -0.040 0.000 1.115 36 L HN 0.359 nan 8.230 nan 0.000 0.481 37 A N -1.128 121.590 122.820 -0.171 0.000 2.594 37 A HA 0.735 5.716 4.320 1.101 0.000 0.295 37 A C 0.216 177.704 177.584 -0.159 0.000 1.071 37 A CA 0.121 52.082 52.037 -0.127 0.000 0.685 37 A CB 1.316 20.284 19.000 -0.052 0.000 1.285 37 A HN -0.018 nan 8.150 nan 0.000 0.405 38 A N -0.088 122.633 122.820 -0.164 0.000 1.911 38 A HA 0.439 5.420 4.320 1.101 0.000 0.212 38 A C 1.084 178.653 177.584 -0.025 0.000 1.189 38 A CA 1.640 53.529 52.037 -0.247 0.000 0.639 38 A CB -0.856 17.880 19.000 -0.439 0.000 0.839 38 A HN 2.355 nan 8.150 nan 0.000 0.449 39 C N -4.724 114.621 119.300 0.075 0.000 3.321 39 C HA 0.850 5.971 4.460 1.101 0.000 0.329 39 C C -0.559 174.493 174.990 0.103 0.000 1.394 39 C CA -0.585 58.527 59.018 0.156 0.000 1.291 39 C CB 1.028 28.956 27.740 0.313 0.000 1.606 39 C HN 1.331 nan 8.230 nan 0.000 0.463 40 A N 0.668 123.541 122.820 0.090 0.000 2.459 40 A HA 0.819 5.799 4.320 1.101 0.000 0.296 40 A C -0.585 177.032 177.584 0.056 0.000 1.039 40 A CA -0.080 51.994 52.037 0.062 0.000 0.698 40 A CB 1.316 20.339 19.000 0.039 0.000 1.261 40 A HN 1.084 nan 8.150 nan 0.000 0.405 41 T N 2.594 117.177 114.554 0.049 0.000 2.795 41 T HA 0.571 5.582 4.350 1.101 0.000 0.282 41 T C -0.749 173.966 174.700 0.025 0.000 0.980 41 T CA -0.148 61.974 62.100 0.036 0.000 1.012 41 T CB 0.566 69.453 68.868 0.033 0.000 0.936 41 T HN 0.354 nan 8.240 nan 0.000 0.457 42 L N 4.162 125.397 121.223 0.020 0.000 2.325 42 L HA 0.567 5.568 4.340 1.101 0.000 0.281 42 L C -0.352 176.526 176.870 0.014 0.000 1.004 42 L CA -0.340 54.509 54.840 0.015 0.000 0.823 42 L CB 1.261 43.329 42.059 0.015 0.000 1.236 42 L HN 0.632 nan 8.230 nan 0.000 0.415 43 I N 5.971 126.545 120.570 0.007 0.000 2.405 43 I HA 0.365 5.195 4.170 1.101 0.000 0.280 43 I C -2.147 173.970 176.117 0.001 0.000 1.027 43 I CA -1.530 59.774 61.300 0.007 0.000 1.161 43 I CB 1.625 39.626 38.000 0.001 0.000 1.300 43 I HN 0.403 nan 8.210 nan 0.000 0.463 44 P HA 0.267 nan 4.420 nan 0.000 0.279 44 P C 0.660 178.017 177.300 0.095 0.000 1.276 44 P CA 0.017 63.163 63.100 0.078 0.000 0.801 44 P CB 1.299 33.086 31.700 0.145 0.000 1.127 45 G N -1.542 107.393 108.800 0.224 0.000 2.157 45 G HA2 -0.083 4.538 3.960 1.101 0.000 0.248 45 G HA3 -0.083 4.538 3.960 1.101 0.000 0.248 45 G C 0.340 175.294 174.900 0.090 0.000 0.979 45 G CA 0.165 45.428 45.100 0.272 0.000 0.650 45 G HN 0.855 nan 8.290 nan 0.000 0.529 46 A N -0.847 121.890 122.820 -0.137 0.000 2.252 46 A HA 0.917 5.897 4.320 1.101 0.000 0.305 46 A C 0.379 177.866 177.584 -0.162 0.000 1.097 46 A CA 0.676 52.637 52.037 -0.126 0.000 0.849 46 A CB 1.119 20.043 19.000 -0.126 0.000 1.142 46 A HN 0.796 nan 8.150 nan 0.000 0.499 47 T N 0.621 115.139 114.554 -0.060 0.000 2.912 47 T HA 0.553 5.564 4.350 1.101 0.000 0.299 47 T C -0.669 174.038 174.700 0.012 0.000 1.052 47 T CA -0.258 61.834 62.100 -0.013 0.000 0.996 47 T CB 1.499 70.384 68.868 0.029 0.000 1.070 47 T HN 0.490 nan 8.240 nan 0.000 0.465 48 S N 2.268 117.999 115.700 0.053 0.000 2.498 48 S HA 0.646 5.776 4.470 1.101 0.000 0.317 48 S C -0.996 173.693 174.600 0.148 0.000 1.090 48 S CA -0.605 57.672 58.200 0.128 0.000 1.089 48 S CB 0.344 63.654 63.200 0.184 0.000 0.997 48 S HN 0.379 nan 8.310 nan 0.000 0.470 49 L N 5.082 126.377 121.223 0.119 0.000 2.322 49 L HA 0.730 5.730 4.340 1.101 0.000 0.281 49 L C -0.689 176.253 176.870 0.119 0.000 1.014 49 L CA -0.443 54.390 54.840 -0.012 0.000 0.815 49 L CB 0.756 42.797 42.059 -0.030 0.000 1.247 49 L HN 0.750 nan 8.230 nan 0.000 0.421 50 Y N 0.667 120.948 120.300 -0.032 0.000 2.662 50 Y HA 0.548 5.759 4.550 1.102 0.000 0.334 50 Y C -1.786 174.124 175.900 0.017 0.000 1.185 50 Y CA -1.617 56.508 58.100 0.042 0.000 1.074 50 Y CB 0.612 39.109 38.460 0.062 0.000 1.330 50 Y HN 0.327 nan 8.280 nan 0.000 0.458 51 Y N 2.462 122.899 120.300 0.229 0.000 2.313 51 Y HA 0.314 5.525 4.550 1.101 0.000 0.332 51 Y C -0.555 175.567 175.900 0.369 0.000 1.071 51 Y CA -0.406 57.797 58.100 0.171 0.000 1.169 51 Y CB 1.258 39.779 38.460 0.100 0.000 1.192 51 Y HN 0.749 nan 8.280 nan 0.000 0.487 52 W N 6.209 127.630 121.300 0.202 0.000 2.647 52 W HA 0.307 5.628 4.660 1.102 0.000 0.328 52 W C -0.865 175.727 176.519 0.122 0.000 1.018 52 W CA -0.944 56.514 57.345 0.188 0.000 1.245 52 W CB 1.240 30.832 29.460 0.219 0.000 1.356 52 W HN 0.778 nan 8.180 nan 0.000 0.443 53 E N 3.473 123.412 120.200 -0.436 0.000 2.252 53 E HA -0.216 4.794 4.350 1.101 0.000 0.218 53 E C 0.996 177.557 176.600 -0.064 0.000 1.253 53 E CA 1.018 57.221 56.400 -0.328 0.000 0.705 53 E CB -1.321 28.154 29.700 -0.376 0.000 1.172 53 E HN 0.996 nan 8.360 nan 0.000 0.369 54 G N 0.074 108.891 108.800 0.028 0.000 2.168 54 G HA2 -0.379 4.241 3.960 1.101 0.000 0.263 54 G HA3 -0.379 4.241 3.960 1.101 0.000 0.263 54 G C 0.136 175.196 174.900 0.267 0.000 0.977 54 G CA 1.130 46.298 45.100 0.113 0.000 0.659 54 G HN 0.314 nan 8.290 nan 0.000 0.533 55 K N -0.745 119.810 120.400 0.258 0.000 2.318 55 K HA 0.651 5.632 4.320 1.101 0.000 0.249 55 K C -0.655 175.809 176.600 -0.227 0.000 0.942 55 K CA -1.200 55.150 56.287 0.105 0.000 0.808 55 K CB 2.266 34.794 32.500 0.048 0.000 1.189 55 K HN 0.090 nan 8.250 nan 0.000 0.428 56 L N 2.914 123.805 121.223 -0.554 0.000 2.315 56 L HA 0.192 5.192 4.340 1.101 0.000 0.283 56 L C -0.604 175.986 176.870 -0.468 0.000 1.089 56 L CA 0.548 54.883 54.840 -0.842 0.000 0.833 56 L CB 0.265 41.871 42.059 -0.754 0.000 1.170 56 L HN 0.468 nan 8.230 nan 0.000 0.442 57 E N 4.120 123.981 120.200 -0.566 0.000 2.207 57 E HA 0.392 5.403 4.350 1.101 0.000 0.270 57 E C -1.098 175.182 176.600 -0.534 0.000 0.927 57 E CA -0.484 55.601 56.400 -0.526 0.000 0.799 57 E CB 1.829 31.137 29.700 -0.654 0.000 1.172 57 E HN 0.655 nan 8.360 nan 0.000 0.404 58 Q N 0.892 120.518 119.800 -0.291 0.000 2.337 58 Q HA 0.453 5.453 4.340 1.101 0.000 0.260 58 Q C -0.739 175.230 176.000 -0.051 0.000 0.982 58 Q CA -0.789 54.918 55.803 -0.160 0.000 0.734 58 Q CB 1.686 30.366 28.738 -0.096 0.000 1.272 58 Q HN 0.069 nan 8.270 nan 0.000 0.461 59 E N 2.195 122.410 120.200 0.024 0.000 2.207 59 E HA 0.212 5.222 4.350 1.101 0.000 0.270 59 E C -1.392 175.291 176.600 0.137 0.000 0.927 59 E CA -0.887 55.579 56.400 0.111 0.000 0.799 59 E CB 1.638 31.441 29.700 0.172 0.000 1.172 59 E HN 0.665 nan 8.360 nan 0.000 0.404 60 Y N 2.061 122.400 120.300 0.065 0.000 2.336 60 Y HA 0.326 5.537 4.550 1.102 0.000 0.331 60 Y C -0.207 175.741 175.900 0.080 0.000 1.211 60 Y CA -0.214 57.920 58.100 0.056 0.000 1.346 60 Y CB 0.581 39.063 38.460 0.037 0.000 1.271 60 Y HN 0.253 nan 8.280 nan 0.000 0.538 61 V N 3.296 122.678 119.914 -0.886 0.000 3.178 61 V HA 0.670 5.450 4.120 1.101 0.000 0.302 61 V C -1.688 174.012 176.094 -0.657 0.000 1.262 61 V CA -1.187 60.792 62.300 -0.534 0.000 1.030 61 V CB 1.321 33.047 31.823 -0.163 0.000 1.074 61 V HN 0.581 nan 8.190 nan 0.000 0.438 62 V N 2.206 121.946 119.914 -0.290 0.000 2.370 62 V HA 0.525 5.306 4.120 1.101 0.000 0.283 62 V C -0.069 175.975 176.094 -0.083 0.000 1.023 62 V CA -0.245 61.962 62.300 -0.155 0.000 0.857 62 V CB 1.292 33.092 31.823 -0.039 0.000 0.985 62 V HN 1.077 nan 8.190 nan 0.000 0.443 63 Q N 5.099 124.860 119.800 -0.065 0.000 2.295 63 Q HA 0.485 5.485 4.340 1.101 0.000 0.259 63 Q C -0.680 175.317 176.000 -0.006 0.000 0.976 63 Q CA 0.398 56.183 55.803 -0.029 0.000 0.923 63 Q CB 0.987 29.711 28.738 -0.024 0.000 1.185 63 Q HN 0.707 nan 8.270 nan 0.000 0.410 64 M N 4.555 124.160 119.600 0.008 0.000 2.404 64 M HA 0.505 5.646 4.480 1.101 0.000 0.338 64 M C -0.698 175.616 176.300 0.023 0.000 1.150 64 M CA -0.562 54.749 55.300 0.018 0.000 1.016 64 M CB 1.460 34.076 32.600 0.027 0.000 1.672 64 M HN 0.535 nan 8.290 nan 0.000 0.448 65 I N 4.141 124.728 120.570 0.028 0.000 2.497 65 I HA 0.372 5.203 4.170 1.101 0.000 0.284 65 I C -1.419 174.725 176.117 0.045 0.000 1.060 65 I CA -0.566 60.755 61.300 0.034 0.000 1.071 65 I CB 1.517 39.537 38.000 0.034 0.000 1.216 65 I HN 0.496 nan 8.210 nan 0.000 0.442 66 L N 6.413 127.663 121.223 0.045 0.000 2.334 66 L HA 0.543 5.544 4.340 1.101 0.000 0.276 66 L C -0.384 176.520 176.870 0.056 0.000 1.014 66 L CA -0.527 54.342 54.840 0.048 0.000 0.815 66 L CB 1.520 43.599 42.059 0.034 0.000 1.268 66 L HN 0.369 nan 8.230 nan 0.000 0.428 67 K N 0.903 121.344 120.400 0.067 0.000 2.274 67 K HA 0.794 5.774 4.320 1.101 0.000 0.262 67 K C -0.414 176.196 176.600 0.017 0.000 0.961 67 K CA -0.370 55.961 56.287 0.073 0.000 0.833 67 K CB 2.020 34.609 32.500 0.149 0.000 1.102 67 K HN 0.639 nan 8.250 nan 0.000 0.436 68 T N -0.040 114.522 114.554 0.014 0.000 2.645 68 T HA 0.447 5.457 4.350 1.101 0.000 0.300 68 T C -1.145 173.571 174.700 0.028 0.000 1.210 68 T CA -0.596 61.498 62.100 -0.011 0.000 1.034 68 T CB 1.008 69.879 68.868 0.004 0.000 1.537 68 T HN 0.670 nan 8.240 nan 0.000 0.492 69 T N -0.946 113.657 114.554 0.082 0.000 2.936 69 T HA 0.520 5.530 4.350 1.101 0.000 0.282 69 T C 1.369 176.103 174.700 0.057 0.000 1.003 69 T CA -0.046 62.099 62.100 0.074 0.000 1.005 69 T CB 1.087 70.013 68.868 0.097 0.000 1.097 69 T HN 0.437 nan 8.240 nan 0.000 0.532 70 V N 1.321 121.245 119.914 0.017 0.000 2.594 70 V HA -0.126 4.655 4.120 1.101 0.000 0.253 70 V C 2.356 178.427 176.094 -0.039 0.000 1.069 70 V CA 2.504 64.802 62.300 -0.002 0.000 1.082 70 V CB -1.109 30.710 31.823 -0.007 0.000 0.680 70 V HN 1.008 nan 8.190 nan 0.000 0.469 71 S N -0.875 114.769 115.700 -0.094 0.000 2.428 71 S HA -0.088 5.043 4.470 1.101 0.000 0.230 71 S C 1.596 176.006 174.600 -0.316 0.000 1.014 71 S CA 1.117 59.181 58.200 -0.227 0.000 0.957 71 S CB -0.319 62.675 63.200 -0.344 0.000 0.784 71 S HN 0.814 nan 8.310 nan 0.000 0.499 72 H N 1.283 120.338 119.070 -0.025 0.000 2.622 72 H HA 0.132 5.355 4.556 1.111 0.000 0.269 72 H C 2.201 177.520 175.328 -0.014 0.000 0.977 72 H CA 0.566 56.600 56.048 -0.023 0.000 1.179 72 H CB 0.025 29.766 29.762 -0.034 0.000 1.458 72 H HN 0.638 nan 8.280 nan 0.000 0.531 73 Q N 1.187 121.033 119.800 0.076 0.000 2.045 73 Q HA -0.271 4.730 4.340 1.101 0.000 0.206 73 Q C 2.101 178.124 176.000 0.037 0.000 0.991 73 Q CA 1.852 57.685 55.803 0.050 0.000 0.851 73 Q CB -0.305 28.450 28.738 0.028 0.000 0.911 73 Q HN 0.377 nan 8.270 nan 0.000 0.418 74 Q N 0.698 120.511 119.800 0.021 0.000 2.061 74 Q HA -0.204 4.796 4.340 1.101 0.000 0.204 74 Q C 2.192 178.208 176.000 0.027 0.000 0.984 74 Q CA 1.801 57.614 55.803 0.016 0.000 0.846 74 Q CB -0.319 28.420 28.738 0.002 0.000 0.902 74 Q HN 0.547 nan 8.270 nan 0.000 0.421 75 A N 0.496 123.340 122.820 0.040 0.000 1.933 75 A HA -0.163 4.818 4.320 1.101 0.000 0.218 75 A C 1.958 179.577 177.584 0.059 0.000 1.175 75 A CA 1.299 53.369 52.037 0.054 0.000 0.628 75 A CB -0.686 18.363 19.000 0.082 0.000 0.814 75 A HN 0.500 nan 8.150 nan 0.000 0.444 76 L N -0.083 121.179 121.223 0.064 0.000 2.027 76 L HA -0.077 4.924 4.340 1.101 0.000 0.206 76 L C 2.239 179.138 176.870 0.048 0.000 1.074 76 L CA 1.650 56.521 54.840 0.052 0.000 0.745 76 L CB -0.538 41.549 42.059 0.047 0.000 0.898 76 L HN 0.397 nan 8.230 nan 0.000 0.433 77 L N -0.711 120.535 121.223 0.039 0.000 2.046 77 L HA -0.202 4.798 4.340 1.101 0.000 0.208 77 L C 2.515 179.405 176.870 0.032 0.000 1.077 77 L CA 1.591 56.449 54.840 0.031 0.000 0.747 77 L CB -0.781 41.289 42.059 0.019 0.000 0.896 77 L HN 0.366 nan 8.230 nan 0.000 0.432 78 E N -0.598 119.621 120.200 0.031 0.000 2.077 78 E HA -0.271 4.740 4.350 1.101 0.000 0.193 78 E C 2.323 178.946 176.600 0.038 0.000 0.989 78 E CA 1.611 58.026 56.400 0.025 0.000 0.800 78 E CB -0.328 29.383 29.700 0.020 0.000 0.746 78 E HN 0.517 nan 8.360 nan 0.000 0.452 79 C N 0.732 120.073 119.300 0.068 0.000 2.446 79 C HA -0.062 5.058 4.460 1.101 0.000 0.277 79 C C 2.541 177.644 174.990 0.188 0.000 1.275 79 C CA 0.468 59.565 59.018 0.132 0.000 1.727 79 C CB -0.944 26.873 27.740 0.129 0.000 2.010 79 C HN 0.364 nan 8.230 nan 0.000 0.486 80 L N 0.679 121.977 121.223 0.125 0.000 2.056 80 L HA -0.125 4.875 4.340 1.101 0.000 0.207 80 L C 2.748 179.703 176.870 0.141 0.000 1.078 80 L CA 1.989 56.910 54.840 0.135 0.000 0.749 80 L CB -0.710 41.405 42.059 0.093 0.000 0.901 80 L HN 0.377 nan 8.230 nan 0.000 0.433 81 K N -0.436 120.010 120.400 0.077 0.000 2.057 81 K HA -0.203 4.778 4.320 1.101 0.000 0.207 81 K C 2.409 179.036 176.600 0.045 0.000 1.049 81 K CA 1.554 57.870 56.287 0.048 0.000 0.931 81 K CB -0.085 32.420 32.500 0.009 0.000 0.714 81 K HN 0.115 nan 8.250 nan 0.000 0.440 82 S N -0.057 115.640 115.700 -0.005 0.000 2.359 82 S HA -0.196 4.935 4.470 1.101 0.000 0.224 82 S C 1.578 176.059 174.600 -0.199 0.000 1.035 82 S CA 1.671 59.791 58.200 -0.133 0.000 1.018 82 S CB -0.318 62.742 63.200 -0.235 0.000 0.876 82 S HN 0.546 nan 8.310 nan 0.000 0.448 83 H N -1.286 117.807 119.070 0.038 0.000 2.551 83 H HA 0.290 5.508 4.556 1.102 0.000 0.266 83 H C 0.653 175.988 175.328 0.012 0.000 0.964 83 H CA 0.416 56.474 56.048 0.017 0.000 1.180 83 H CB -0.146 29.615 29.762 -0.002 0.000 1.408 83 H HN 0.535 nan 8.280 nan 0.000 0.563 84 H N 2.663 121.762 119.070 0.048 0.000 2.848 84 H HA -0.002 5.213 4.556 1.099 0.000 0.341 84 H C -1.082 174.217 175.328 -0.050 0.000 1.060 84 H CA -1.653 54.383 56.048 -0.020 0.000 1.444 84 H CB 1.099 30.851 29.762 -0.017 0.000 1.446 84 H HN 0.076 nan 8.280 nan 0.000 0.583 85 P HA -0.193 nan 4.420 nan 0.000 0.218 85 P C -0.318 177.065 177.300 0.138 0.000 1.149 85 P CA 1.151 64.191 63.100 -0.100 0.000 0.817 85 P CB 0.242 31.759 31.700 -0.305 0.000 0.785 86 Y N 0.127 120.657 120.300 0.383 0.000 2.314 86 Y HA 0.143 5.353 4.550 1.101 0.000 0.334 86 Y C 2.152 178.085 175.900 0.056 0.000 1.266 86 Y CA -0.740 57.456 58.100 0.160 0.000 1.391 86 Y CB -0.107 38.389 38.460 0.059 0.000 1.306 86 Y HN -0.130 nan 8.280 nan 0.000 0.558 87 Q N 0.751 120.648 119.800 0.162 0.000 2.049 87 Q HA -0.025 4.976 4.340 1.101 0.000 0.198 87 Q C -0.026 175.990 176.000 0.026 0.000 0.971 87 Q CA 1.677 57.524 55.803 0.074 0.000 0.833 87 Q CB -0.006 28.765 28.738 0.055 0.000 0.896 87 Q HN 0.718 nan 8.270 nan 0.000 0.434 88 T N 3.580 118.119 114.554 -0.024 0.000 3.401 88 T HA 0.368 5.379 4.350 1.101 0.000 0.341 88 T C -2.583 172.033 174.700 -0.139 0.000 1.674 88 T CA -1.182 60.879 62.100 -0.065 0.000 1.600 88 T CB 1.102 69.947 68.868 -0.037 0.000 0.974 88 T HN 0.295 nan 8.240 nan 0.000 0.672 89 P HA 0.179 nan 4.420 nan 0.000 0.272 89 P C -0.147 177.029 177.300 -0.206 0.000 1.230 89 P CA -0.440 62.466 63.100 -0.322 0.000 0.788 89 P CB 1.083 32.250 31.700 -0.888 0.000 0.949 90 E N 1.867 121.969 120.200 -0.164 0.000 2.328 90 E HA 0.149 5.159 4.350 1.101 0.000 0.265 90 E C -1.019 175.536 176.600 -0.074 0.000 1.057 90 E CA -0.075 56.265 56.400 -0.101 0.000 0.916 90 E CB -0.143 29.514 29.700 -0.072 0.000 0.993 90 E HN 0.375 nan 8.360 nan 0.000 0.446 91 L N 6.851 128.042 121.223 -0.053 0.000 2.529 91 L HA 0.373 5.373 4.340 1.101 0.000 0.260 91 L C -0.983 175.879 176.870 -0.014 0.000 0.997 91 L CA -0.370 54.453 54.840 -0.028 0.000 0.885 91 L CB 0.804 42.845 42.059 -0.030 0.000 1.185 91 L HN 0.512 nan 8.230 nan 0.000 0.442 92 L N 3.106 124.326 121.223 -0.005 0.000 2.362 92 L HA 0.729 5.729 4.340 1.101 0.000 0.271 92 L C -0.594 176.282 176.870 0.010 0.000 1.002 92 L CA -1.056 53.785 54.840 0.002 0.000 0.818 92 L CB 2.701 44.761 42.059 0.002 0.000 1.298 92 L HN 0.092 nan 8.230 nan 0.000 0.420 93 V N 3.486 123.408 119.914 0.013 0.000 2.495 93 V HA 0.494 5.275 4.120 1.101 0.000 0.298 93 V C -0.456 175.650 176.094 0.020 0.000 1.031 93 V CA -0.499 61.812 62.300 0.018 0.000 0.871 93 V CB 1.939 33.773 31.823 0.018 0.000 0.988 93 V HN 0.394 nan 8.190 nan 0.000 0.432 94 L N 7.583 128.821 121.223 0.024 0.000 2.346 94 L HA 0.645 5.645 4.340 1.101 0.000 0.276 94 L C -2.279 174.609 176.870 0.031 0.000 1.006 94 L CA -1.557 53.298 54.840 0.026 0.000 0.817 94 L CB 2.220 44.295 42.059 0.027 0.000 1.272 94 L HN 0.434 nan 8.230 nan 0.000 0.421 95 P HA 0.201 nan 4.420 nan 0.000 0.277 95 P C -1.079 176.247 177.300 0.043 0.000 1.240 95 P CA -0.321 62.799 63.100 0.034 0.000 0.798 95 P CB 1.692 33.410 31.700 0.030 0.000 0.979 96 V N 3.034 122.977 119.914 0.049 0.000 2.334 96 V HA 0.131 4.911 4.120 1.101 0.000 0.281 96 V C 1.762 177.896 176.094 0.068 0.000 1.016 96 V CA -0.053 62.283 62.300 0.061 0.000 0.832 96 V CB 0.735 32.598 31.823 0.067 0.000 0.999 96 V HN 0.727 nan 8.190 nan 0.000 0.439 97 T N 0.701 115.303 114.554 0.081 0.000 3.023 97 T HA 0.039 5.049 4.350 1.101 0.000 0.266 97 T C 0.516 175.321 174.700 0.174 0.000 1.093 97 T CA 0.904 63.064 62.100 0.099 0.000 1.129 97 T CB 0.005 68.922 68.868 0.082 0.000 0.899 97 T HN 0.687 nan 8.240 nan 0.000 0.491 98 H N -1.049 118.045 119.070 0.039 0.000 3.003 98 H HA 0.608 5.830 4.556 1.111 0.000 0.327 98 H C -0.613 174.751 175.328 0.060 0.000 1.353 98 H CA -0.010 56.064 56.048 0.044 0.000 1.142 98 H CB 1.630 31.412 29.762 0.033 0.000 1.864 98 H HN 0.417 nan 8.280 nan 0.000 0.529 99 G N 1.199 109.661 108.800 -0.563 0.000 2.547 99 G HA2 0.316 4.936 3.960 1.101 0.000 0.291 99 G HA3 0.316 4.936 3.960 1.101 0.000 0.291 99 G C -1.547 173.184 174.900 -0.281 0.000 1.471 99 G CA -0.764 44.192 45.100 -0.241 0.000 0.798 99 G HN 0.734 nan 8.290 nan 0.000 0.504 100 D N -0.190 120.177 120.400 -0.056 0.000 2.493 100 D HA 0.311 5.612 4.640 1.101 0.000 0.240 100 D C 1.723 178.045 176.300 0.037 0.000 1.142 100 D CA 0.810 54.812 54.000 0.004 0.000 0.872 100 D CB 0.936 41.772 40.800 0.059 0.000 1.173 100 D HN 0.210 nan 8.370 nan 0.000 0.467 101 T N 2.696 117.258 114.554 0.013 0.000 2.652 101 T HA -0.168 4.842 4.350 1.101 0.000 0.267 101 T C 1.102 175.840 174.700 0.064 0.000 1.039 101 T CA 1.304 63.420 62.100 0.025 0.000 1.153 101 T CB -0.200 68.684 68.868 0.027 0.000 0.863 101 T HN 0.512 nan 8.240 nan 0.000 0.428 102 D N -0.061 120.388 120.400 0.083 0.000 2.149 102 D HA -0.096 5.204 4.640 1.101 0.000 0.198 102 D C 1.782 178.177 176.300 0.159 0.000 0.990 102 D CA 1.055 55.115 54.000 0.101 0.000 0.839 102 D CB -0.349 40.502 40.800 0.085 0.000 0.948 102 D HN 0.413 nan 8.370 nan 0.000 0.460 103 Y N 1.480 121.822 120.300 0.069 0.000 2.163 103 Y HA -0.100 5.168 4.550 1.198 0.000 0.288 103 Y C 2.287 178.301 175.900 0.190 0.000 1.136 103 Y CA 1.086 59.263 58.100 0.129 0.000 1.147 103 Y CB -0.424 38.075 38.460 0.066 0.000 0.987 103 Y HN -0.113 nan 8.280 nan 0.000 0.509 104 L N -0.884 120.379 121.223 0.067 0.000 2.131 104 L HA -0.217 4.783 4.340 1.101 0.000 0.210 104 L C 2.778 179.614 176.870 -0.057 0.000 1.092 104 L CA 1.531 56.354 54.840 -0.028 0.000 0.759 104 L CB -0.820 41.245 42.059 0.009 0.000 0.903 104 L HN 0.260 nan 8.230 nan 0.000 0.435 105 S N -0.297 115.404 115.700 0.001 0.000 2.345 105 S HA -0.264 4.867 4.470 1.101 0.000 0.220 105 S C 1.788 176.382 174.600 -0.010 0.000 1.031 105 S CA 1.355 59.558 58.200 0.004 0.000 0.996 105 S CB -0.499 62.727 63.200 0.044 0.000 0.882 105 S HN 0.556 nan 8.310 nan 0.000 0.445 106 W N 1.928 123.138 121.300 -0.150 0.000 2.335 106 W HA -0.078 4.511 4.660 -0.117 0.000 0.311 106 W C 2.040 178.431 176.519 -0.215 0.000 1.213 106 W CA 1.578 58.826 57.345 -0.162 0.000 1.274 106 W CB -0.799 28.562 29.460 -0.165 0.000 1.148 106 W HN 0.381 nan 8.180 nan 0.000 0.498 107 L N 1.246 122.213 121.223 -0.427 0.000 2.013 107 L HA -0.336 4.665 4.340 1.101 0.000 0.212 107 L C 2.424 178.978 176.870 -0.526 0.000 1.073 107 L CA 2.243 56.673 54.840 -0.683 0.000 0.753 107 L CB -0.867 40.936 42.059 -0.427 0.000 0.890 107 L HN 0.098 nan 8.230 nan 0.000 0.432 108 N N -0.272 118.243 118.700 -0.308 0.000 2.106 108 N HA -0.159 5.242 4.740 1.101 0.000 0.188 108 N C 1.791 177.161 175.510 -0.233 0.000 1.029 108 N CA 1.479 54.407 53.050 -0.202 0.000 0.848 108 N CB -0.201 38.221 38.487 -0.109 0.000 1.007 108 N HN 0.460 nan 8.380 nan 0.000 0.423 109 A N 1.157 123.827 122.820 -0.250 0.000 2.024 109 A HA -0.152 4.828 4.320 1.101 0.000 0.220 109 A C 2.353 179.750 177.584 -0.311 0.000 1.164 109 A CA 1.979 53.884 52.037 -0.219 0.000 0.643 109 A CB -0.632 18.278 19.000 -0.150 0.000 0.806 109 A HN 0.485 nan 8.150 nan 0.000 0.451 110 S N -0.826 114.541 115.700 -0.555 0.000 2.447 110 S HA 0.125 5.255 4.470 1.101 0.000 0.233 110 S C 0.834 175.214 174.600 -0.366 0.000 1.006 110 S CA 0.336 58.199 58.200 -0.561 0.000 0.957 110 S CB -0.600 62.008 63.200 -0.987 0.000 0.773 110 S HN 0.407 nan 8.310 nan 0.000 0.507 111 L N 0.000 121.025 121.223 -0.331 0.000 2.949 111 L HA 0.000 5.001 4.340 1.101 0.000 0.249 111 L CA 0.000 54.667 54.840 -0.288 0.000 0.813 111 L CB 0.000 41.838 42.059 -0.369 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502