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 1sws_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AXXXXESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHATFTK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 16 G C 0.000 174.820 174.900 -0.134 0.000 0.946 16 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 17 I N 1.705 122.017 120.570 -0.430 0.000 2.252 17 I HA -0.020 4.152 4.170 0.003 0.000 0.245 17 I C 1.436 177.591 176.117 0.065 0.000 1.102 17 I CA 0.945 62.086 61.300 -0.265 0.000 1.385 17 I CB -0.323 37.307 38.000 -0.617 0.000 1.064 17 I HN -0.021 nan 8.210 nan 0.000 0.414 18 T N 1.762 116.266 114.554 -0.084 0.000 2.871 18 T HA 0.371 4.723 4.350 0.003 0.000 0.296 18 T C 0.335 175.020 174.700 -0.026 0.000 0.998 18 T CA 0.926 62.996 62.100 -0.049 0.000 1.162 18 T CB 0.377 69.198 68.868 -0.080 0.000 0.947 18 T HN 0.705 nan 8.240 nan 0.000 0.536 19 G N 2.900 111.682 108.800 -0.029 0.000 2.332 19 G HA2 0.242 4.204 3.960 0.003 0.000 0.265 19 G HA3 0.242 4.204 3.960 0.003 0.000 0.265 19 G C -0.980 173.738 174.900 -0.303 0.000 1.329 19 G CA -0.827 44.155 45.100 -0.197 0.000 0.949 19 G HN 0.673 nan 8.290 nan 0.000 0.476 20 T N 0.749 114.945 114.554 -0.596 0.000 2.779 20 T HA 0.622 4.974 4.350 0.003 0.000 0.280 20 T C -1.319 172.617 174.700 -1.273 0.000 0.987 20 T CA 0.089 61.763 62.100 -0.711 0.000 0.966 20 T CB 1.009 69.596 68.868 -0.469 0.000 0.933 20 T HN 0.481 nan 8.240 nan 0.000 0.442 21 W N 2.458 123.014 121.300 -1.239 0.000 2.819 21 W HA 0.659 5.319 4.660 0.001 0.000 0.337 21 W C -1.160 174.757 176.519 -1.002 0.000 1.077 21 W CA -0.984 55.660 57.345 -1.170 0.000 1.226 21 W CB 1.064 29.756 29.460 -1.281 0.000 1.419 21 W HN 0.588 nan 8.180 nan 0.000 0.502 22 Y N 1.939 122.342 120.300 0.172 0.000 2.499 22 Y HA 0.498 5.050 4.550 0.002 0.000 0.347 22 Y C 0.242 176.298 175.900 0.260 0.000 0.987 22 Y CA -1.409 56.796 58.100 0.176 0.000 1.044 22 Y CB 1.400 39.892 38.460 0.053 0.000 1.245 22 Y HN 0.437 nan 8.280 nan 0.000 0.461 23 N N 0.600 119.493 118.700 0.323 0.000 2.545 23 N HA 0.154 4.896 4.740 0.003 0.000 0.289 23 N C 0.629 176.184 175.510 0.074 0.000 1.279 23 N CA -0.739 52.342 53.050 0.050 0.000 0.824 23 N CB 1.013 39.288 38.487 -0.352 0.000 1.395 23 N HN 0.763 nan 8.380 nan 0.000 0.526 24 Q N 0.218 120.032 119.800 0.025 0.000 2.105 24 Q HA -0.198 4.144 4.340 0.003 0.000 0.217 24 Q C 0.124 176.158 176.000 0.058 0.000 1.029 24 Q CA 1.723 57.554 55.803 0.047 0.000 0.899 24 Q CB -0.677 28.088 28.738 0.045 0.000 1.000 24 Q HN 0.626 nan 8.270 nan 0.000 0.414 25 L N 0.341 121.604 121.223 0.066 0.000 2.433 25 L HA 0.442 4.784 4.340 0.003 0.000 0.256 25 L C 0.547 177.469 176.870 0.087 0.000 1.063 25 L CA -0.015 54.864 54.840 0.066 0.000 0.922 25 L CB 1.198 43.289 42.059 0.053 0.000 1.238 25 L HN 0.579 nan 8.230 nan 0.000 0.466 26 G N 1.368 110.222 108.800 0.091 0.000 2.175 26 G HA2 -0.282 3.679 3.960 0.003 0.000 0.265 26 G HA3 -0.282 3.679 3.960 0.003 0.000 0.265 26 G C 0.367 175.348 174.900 0.135 0.000 0.979 26 G CA 0.581 45.740 45.100 0.097 0.000 0.663 26 G HN 0.500 nan 8.290 nan 0.000 0.533 27 S N -0.390 115.419 115.700 0.181 0.000 2.616 27 S HA 0.747 5.219 4.470 0.003 0.000 0.277 27 S C 0.223 174.915 174.600 0.153 0.000 1.234 27 S CA 0.231 58.546 58.200 0.192 0.000 1.028 27 S CB 1.818 65.225 63.200 0.346 0.000 0.988 27 S HN 0.406 nan 8.310 nan 0.000 0.522 28 T N 2.636 117.176 114.554 -0.022 0.000 2.933 28 T HA 0.665 5.017 4.350 0.003 0.000 0.305 28 T C -1.461 173.075 174.700 -0.274 0.000 1.092 28 T CA -0.535 61.518 62.100 -0.079 0.000 1.008 28 T CB 0.620 69.511 68.868 0.038 0.000 1.102 28 T HN 0.485 nan 8.240 nan 0.000 0.469 29 F N 1.530 121.237 119.950 -0.404 0.000 2.613 29 F HA 0.888 5.416 4.527 0.001 0.000 0.310 29 F C -1.806 173.843 175.800 -0.251 0.000 1.085 29 F CA -1.589 56.166 58.000 -0.407 0.000 0.945 29 F CB 0.747 39.401 39.000 -0.576 0.000 1.298 29 F HN 0.291 nan 8.300 nan 0.000 0.455 30 I N 3.797 124.355 120.570 -0.020 0.000 2.362 30 I HA 0.682 4.854 4.170 0.003 0.000 0.289 30 I C -0.699 175.442 176.117 0.039 0.000 0.994 30 I CA -0.991 60.280 61.300 -0.048 0.000 1.158 30 I CB 1.436 39.404 38.000 -0.052 0.000 1.315 30 I HN 0.681 nan 8.210 nan 0.000 0.451 31 V N 4.830 124.761 119.914 0.029 0.000 2.841 31 V HA 0.635 4.757 4.120 0.003 0.000 0.310 31 V C -0.674 175.393 176.094 -0.045 0.000 1.090 31 V CA -0.045 62.250 62.300 -0.009 0.000 0.930 31 V CB 2.708 34.524 31.823 -0.013 0.000 1.014 31 V HN 0.804 nan 8.190 nan 0.000 0.425 32 T N 5.671 120.184 114.554 -0.068 0.000 2.786 32 T HA 0.702 5.054 4.350 0.003 0.000 0.283 32 T C -0.218 174.433 174.700 -0.082 0.000 0.992 32 T CA 0.085 62.146 62.100 -0.064 0.000 0.954 32 T CB 1.289 70.135 68.868 -0.038 0.000 0.934 32 T HN 1.101 nan 8.240 nan 0.000 0.440 33 A N 2.996 125.743 122.820 -0.121 0.000 2.252 33 A HA 0.741 5.063 4.320 0.003 0.000 0.309 33 A C 0.677 178.294 177.584 0.054 0.000 1.285 33 A CA -0.602 51.346 52.037 -0.148 0.000 0.900 33 A CB 0.274 18.965 19.000 -0.515 0.000 1.157 33 A HN 0.906 nan 8.150 nan 0.000 0.536 34 G N 0.382 109.294 108.800 0.187 0.000 2.410 34 G HA2 0.515 4.477 3.960 0.003 0.000 0.330 34 G HA3 0.515 4.477 3.960 0.003 0.000 0.330 34 G C 0.971 175.962 174.900 0.152 0.000 1.142 34 G CA 0.062 45.241 45.100 0.132 0.000 0.902 34 G HN 1.244 nan 8.290 nan 0.000 0.491 35 A N 1.008 123.876 122.820 0.080 0.000 1.986 35 A HA -0.130 4.192 4.320 0.003 0.000 0.220 35 A C 1.956 179.538 177.584 -0.004 0.000 1.171 35 A CA 2.258 54.323 52.037 0.047 0.000 0.640 35 A CB -0.299 18.716 19.000 0.026 0.000 0.811 35 A HN 0.690 nan 8.150 nan 0.000 0.451 36 D N -2.187 118.208 120.400 -0.007 0.000 2.317 36 D HA 0.192 4.834 4.640 0.003 0.000 0.211 36 D C 1.231 177.464 176.300 -0.112 0.000 0.966 36 D CA 1.206 55.180 54.000 -0.044 0.000 0.876 36 D CB -0.551 40.236 40.800 -0.021 0.000 0.927 36 D HN 0.941 nan 8.370 nan 0.000 0.519 37 G N -0.263 108.449 108.800 -0.146 0.000 2.159 37 G HA2 0.002 3.964 3.960 0.003 0.000 0.170 37 G HA3 0.002 3.964 3.960 0.003 0.000 0.170 37 G C 0.360 175.218 174.900 -0.070 0.000 1.007 37 G CA 0.077 44.928 45.100 -0.415 0.000 0.672 37 G HN 0.727 nan 8.290 nan 0.000 0.507 38 A N -0.299 122.575 122.820 0.090 0.000 2.351 38 A HA 0.797 5.119 4.320 0.003 0.000 0.257 38 A C -0.258 177.451 177.584 0.209 0.000 1.087 38 A CA 0.015 52.126 52.037 0.123 0.000 0.798 38 A CB 0.922 19.960 19.000 0.062 0.000 1.033 38 A HN 0.972 nan 8.150 nan 0.000 0.488 39 L N 1.478 122.774 121.223 0.122 0.000 2.343 39 L HA 0.599 4.941 4.340 0.003 0.000 0.278 39 L C 0.324 177.176 176.870 -0.031 0.000 0.996 39 L CA 0.419 55.269 54.840 0.017 0.000 0.831 39 L CB 1.702 43.755 42.059 -0.010 0.000 1.232 39 L HN 0.890 nan 8.230 nan 0.000 0.413 40 T N 1.201 115.723 114.554 -0.054 0.000 2.912 40 T HA 0.958 5.310 4.350 0.003 0.000 0.299 40 T C -0.333 174.326 174.700 -0.069 0.000 1.052 40 T CA 0.124 62.194 62.100 -0.051 0.000 0.996 40 T CB 1.869 70.726 68.868 -0.019 0.000 1.070 40 T HN 0.879 nan 8.240 nan 0.000 0.465 41 G N 1.481 110.242 108.800 -0.066 0.000 2.356 41 G HA2 0.531 4.493 3.960 0.003 0.000 0.281 41 G HA3 0.531 4.493 3.960 0.003 0.000 0.281 41 G C -1.281 173.606 174.900 -0.021 0.000 1.246 41 G CA -0.484 44.587 45.100 -0.049 0.000 0.889 41 G HN 0.890 nan 8.290 nan 0.000 0.486 42 T N -0.045 114.515 114.554 0.011 0.000 2.886 42 T HA 0.574 4.926 4.350 0.003 0.000 0.292 42 T C -1.926 172.855 174.700 0.134 0.000 1.012 42 T CA -0.167 61.975 62.100 0.070 0.000 0.982 42 T CB 1.817 70.719 68.868 0.057 0.000 1.018 42 T HN 0.520 nan 8.240 nan 0.000 0.451 43 Y N 2.150 122.504 120.300 0.090 0.000 2.328 43 Y HA 0.499 5.049 4.550 0.000 0.000 0.336 43 Y C -0.092 175.997 175.900 0.315 0.000 0.960 43 Y CA -0.940 57.264 58.100 0.173 0.000 1.134 43 Y CB 1.243 39.772 38.460 0.114 0.000 1.166 43 Y HN 0.641 nan 8.280 nan 0.000 0.464 44 E N 2.783 123.113 120.200 0.217 0.000 2.114 44 E HA 0.239 4.590 4.350 0.003 0.000 0.266 44 E C -0.065 176.714 176.600 0.299 0.000 0.896 44 E CA -0.276 56.285 56.400 0.268 0.000 0.750 44 E CB 0.911 30.680 29.700 0.116 0.000 1.121 44 E HN 0.730 nan 8.360 nan 0.000 0.413 45 S N 2.687 118.674 115.700 0.479 0.000 2.607 45 S HA 0.321 4.793 4.470 0.003 0.000 0.224 45 S C 0.563 175.292 174.600 0.214 0.000 0.969 45 S CA 0.184 58.620 58.200 0.394 0.000 0.927 45 S CB 0.138 63.526 63.200 0.315 0.000 0.772 45 S HN 0.533 nan 8.310 nan 0.000 0.533 52 S N 0.215 115.885 115.700 -0.051 0.000 2.582 52 S HA 0.351 4.823 4.470 0.003 0.000 0.234 52 S C 0.458 175.131 174.600 0.123 0.000 0.961 52 S CA -0.527 57.732 58.200 0.100 0.000 0.953 52 S CB 0.086 63.390 63.200 0.174 0.000 0.800 52 S HN 0.039 nan 8.310 nan 0.000 0.471 53 R N 0.764 121.208 120.500 -0.093 0.000 2.349 53 R HA 0.596 4.938 4.340 0.003 0.000 0.299 53 R C -1.446 174.728 176.300 -0.210 0.000 1.027 53 R CA -0.287 55.815 56.100 0.003 0.000 0.958 53 R CB 0.774 31.081 30.300 0.010 0.000 1.047 53 R HN 0.418 nan 8.270 nan 0.000 0.468 54 Y N -0.072 120.357 120.300 0.215 0.000 2.562 54 Y HA 0.255 4.806 4.550 0.002 0.000 0.345 54 Y C -0.190 175.755 175.900 0.075 0.000 1.045 54 Y CA -1.185 57.002 58.100 0.145 0.000 1.028 54 Y CB 1.476 40.016 38.460 0.134 0.000 1.297 54 Y HN 0.148 nan 8.280 nan 0.000 0.463 55 V N 4.082 124.102 119.914 0.178 0.000 2.572 55 V HA 0.180 4.302 4.120 0.003 0.000 0.291 55 V C -0.219 175.891 176.094 0.026 0.000 1.039 55 V CA -0.131 62.214 62.300 0.076 0.000 1.055 55 V CB 0.338 32.186 31.823 0.043 0.000 0.969 55 V HN 0.543 nan 8.190 nan 0.000 0.482 56 L N 3.653 124.874 121.223 -0.003 0.000 2.333 56 L HA 1.020 5.362 4.340 0.003 0.000 0.269 56 L C -0.389 176.455 176.870 -0.043 0.000 1.010 56 L CA -0.046 54.766 54.840 -0.046 0.000 0.818 56 L CB 2.353 44.312 42.059 -0.167 0.000 1.306 56 L HN 0.536 nan 8.230 nan 0.000 0.430 57 T N 0.774 115.329 114.554 0.001 0.000 2.982 57 T HA 0.859 5.211 4.350 0.003 0.000 0.321 57 T C -0.565 174.182 174.700 0.079 0.000 1.229 57 T CA 0.133 62.241 62.100 0.013 0.000 1.044 57 T CB 1.345 70.219 68.868 0.011 0.000 1.184 57 T HN 1.353 nan 8.240 nan 0.000 0.477 58 G N 2.647 111.494 108.800 0.079 0.000 2.570 58 G HA2 0.701 4.663 3.960 0.003 0.000 0.310 58 G HA3 0.701 4.663 3.960 0.003 0.000 0.310 58 G C -1.995 172.978 174.900 0.121 0.000 1.266 58 G CA -0.742 44.439 45.100 0.134 0.000 0.825 58 G HN 0.697 nan 8.290 nan 0.000 0.483 59 R N -1.111 119.481 120.500 0.153 0.000 2.808 59 R HA 0.663 5.005 4.340 0.003 0.000 0.272 59 R C -1.583 174.862 176.300 0.241 0.000 0.995 59 R CA -0.667 55.521 56.100 0.148 0.000 0.917 59 R CB 1.698 32.038 30.300 0.066 0.000 1.217 59 R HN 0.909 nan 8.270 nan 0.000 0.471 60 Y N -2.422 117.894 120.300 0.025 0.000 2.638 60 Y HA 0.401 4.954 4.550 0.004 0.000 0.335 60 Y C -0.920 174.994 175.900 0.024 0.000 1.155 60 Y CA -1.559 56.559 58.100 0.030 0.000 1.046 60 Y CB 0.993 39.460 38.460 0.011 0.000 1.303 60 Y HN 0.401 nan 8.280 nan 0.000 0.460 61 D N 1.520 121.916 120.400 -0.007 0.000 2.348 61 D HA 0.135 4.777 4.640 0.003 0.000 0.259 61 D C 0.669 176.880 176.300 -0.150 0.000 1.296 61 D CA 0.644 54.593 54.000 -0.086 0.000 0.931 61 D CB 0.812 41.641 40.800 0.049 0.000 1.067 61 D HN 0.681 nan 8.370 nan 0.000 0.503 62 S N 2.163 117.633 115.700 -0.382 0.000 2.593 62 S HA 0.221 4.693 4.470 0.003 0.000 0.217 62 S C 0.865 175.445 174.600 -0.034 0.000 0.966 62 S CA -0.237 57.816 58.200 -0.245 0.000 0.914 62 S CB 0.489 63.459 63.200 -0.384 0.000 0.776 62 S HN 0.411 nan 8.310 nan 0.000 0.523 63 A N 2.780 125.583 122.820 -0.028 0.000 3.258 63 A HA 0.596 4.918 4.320 0.003 0.000 0.318 63 A C -2.513 175.090 177.584 0.031 0.000 0.990 63 A CA -1.378 50.665 52.037 0.010 0.000 0.885 63 A CB 0.279 19.276 19.000 -0.006 0.000 1.090 63 A HN 0.351 nan 8.150 nan 0.000 0.479 64 P HA 0.405 nan 4.420 nan 0.000 0.274 64 P C 0.405 177.743 177.300 0.063 0.000 1.260 64 P CA -0.050 63.096 63.100 0.078 0.000 0.793 64 P CB 0.731 32.504 31.700 0.122 0.000 1.048 65 A N 0.503 123.360 122.820 0.061 0.000 2.346 65 A HA 0.396 4.718 4.320 0.003 0.000 0.252 65 A C 0.931 178.548 177.584 0.055 0.000 1.089 65 A CA 0.341 52.408 52.037 0.050 0.000 0.797 65 A CB -0.566 18.461 19.000 0.044 0.000 1.047 65 A HN 0.628 nan 8.150 nan 0.000 0.494 66 T N -2.119 112.462 114.554 0.045 0.000 3.252 66 T HA 0.193 4.545 4.350 0.003 0.000 0.286 66 T C -0.029 174.693 174.700 0.038 0.000 1.013 66 T CA 0.381 62.508 62.100 0.045 0.000 0.914 66 T CB -0.155 68.737 68.868 0.041 0.000 1.131 66 T HN 0.676 nan 8.240 nan 0.000 0.529 67 D N 1.127 121.549 120.400 0.036 0.000 2.328 67 D HA 0.278 4.920 4.640 0.003 0.000 0.226 67 D C 1.655 177.973 176.300 0.030 0.000 1.066 67 D CA 0.350 54.368 54.000 0.030 0.000 0.861 67 D CB -0.538 40.278 40.800 0.027 0.000 0.912 67 D HN 0.528 nan 8.370 nan 0.000 0.521 68 G N -0.700 108.122 108.800 0.036 0.000 2.176 68 G HA2 -0.244 3.718 3.960 0.003 0.000 0.232 68 G HA3 -0.244 3.718 3.960 0.003 0.000 0.232 68 G C 0.347 175.268 174.900 0.035 0.000 0.986 68 G CA 0.094 45.214 45.100 0.033 0.000 0.643 68 G HN 0.400 nan 8.290 nan 0.000 0.522 69 S N 0.209 115.935 115.700 0.043 0.000 2.614 69 S HA 0.612 5.084 4.470 0.003 0.000 0.265 69 S C 1.160 175.797 174.600 0.062 0.000 1.303 69 S CA 0.117 58.345 58.200 0.047 0.000 1.000 69 S CB 1.323 64.552 63.200 0.049 0.000 0.935 69 S HN 1.222 nan 8.310 nan 0.000 0.551 70 G N 0.366 109.204 108.800 0.064 0.000 2.621 70 G HA2 0.438 4.399 3.960 0.003 0.000 0.271 70 G HA3 0.438 4.399 3.960 0.003 0.000 0.271 70 G C -0.765 174.216 174.900 0.135 0.000 1.236 70 G CA -0.508 44.645 45.100 0.088 0.000 0.958 70 G HN 0.576 nan 8.290 nan 0.000 0.512 71 T N 0.730 115.407 114.554 0.205 0.000 2.770 71 T HA 0.561 4.913 4.350 0.003 0.000 0.297 71 T C 0.503 175.335 174.700 0.219 0.000 0.997 71 T CA -0.068 62.174 62.100 0.237 0.000 0.949 71 T CB 1.180 70.249 68.868 0.334 0.000 0.941 71 T HN 0.802 nan 8.240 nan 0.000 0.457 72 A N 5.089 128.011 122.820 0.171 0.000 2.425 72 A HA 0.700 5.022 4.320 0.003 0.000 0.249 72 A C 0.017 177.714 177.584 0.188 0.000 1.084 72 A CA -0.412 51.716 52.037 0.153 0.000 0.781 72 A CB -0.038 19.026 19.000 0.106 0.000 1.019 72 A HN 0.782 nan 8.150 nan 0.000 0.490 73 L N -0.846 120.490 121.223 0.189 0.000 2.765 73 L HA 1.024 5.366 4.340 0.003 0.000 0.263 73 L C -0.259 176.728 176.870 0.196 0.000 1.068 73 L CA -0.057 54.916 54.840 0.222 0.000 0.903 73 L CB 0.768 42.979 42.059 0.254 0.000 1.512 73 L HN 1.213 nan 8.230 nan 0.000 0.404 74 G N -0.781 108.153 108.800 0.225 0.000 2.698 74 G HA2 0.695 4.657 3.960 0.003 0.000 0.293 74 G HA3 0.695 4.657 3.960 0.003 0.000 0.293 74 G C -2.443 172.634 174.900 0.295 0.000 1.437 74 G CA -0.160 45.042 45.100 0.170 0.000 0.852 74 G HN 1.220 nan 8.290 nan 0.000 0.499 75 W N -0.417 120.913 121.300 0.049 0.000 3.025 75 W HA 0.812 5.472 4.660 0.001 0.000 0.343 75 W C -1.091 175.492 176.519 0.106 0.000 1.246 75 W CA -1.272 56.068 57.345 -0.008 0.000 1.178 75 W CB 1.093 30.438 29.460 -0.191 0.000 1.463 75 W HN 0.598 nan 8.180 nan 0.000 0.578 76 T N 1.796 116.499 114.554 0.249 0.000 2.861 76 T HA 0.628 4.980 4.350 0.003 0.000 0.287 76 T C -1.504 173.244 174.700 0.079 0.000 1.003 76 T CA -0.645 61.516 62.100 0.101 0.000 0.977 76 T CB 1.787 70.659 68.868 0.006 0.000 0.996 76 T HN 0.452 nan 8.240 nan 0.000 0.448 77 V N 2.113 121.972 119.914 -0.092 0.000 2.525 77 V HA 0.735 4.857 4.120 0.003 0.000 0.299 77 V C -0.193 175.439 176.094 -0.770 0.000 1.034 77 V CA -0.995 61.033 62.300 -0.453 0.000 0.863 77 V CB 1.580 32.920 31.823 -0.805 0.000 0.999 77 V HN 1.109 nan 8.190 nan 0.000 0.423 78 A N 3.946 126.427 122.820 -0.565 0.000 2.274 78 A HA 0.615 4.937 4.320 0.003 0.000 0.309 78 A C -0.566 176.730 177.584 -0.479 0.000 1.226 78 A CA -0.445 51.313 52.037 -0.465 0.000 0.853 78 A CB 0.289 19.183 19.000 -0.177 0.000 1.146 78 A HN 0.943 nan 8.150 nan 0.000 0.518 79 W N 2.671 123.875 121.300 -0.160 0.000 1.564 79 W HA 0.336 5.006 4.660 0.016 0.000 0.448 79 W C 0.710 177.233 176.519 0.008 0.000 0.601 79 W CA -0.043 57.108 57.345 -0.324 0.000 2.326 79 W CB 0.130 29.376 29.460 -0.356 0.000 1.355 79 W HN 0.555 nan 8.180 nan 0.000 0.382 80 K N 2.666 123.262 120.400 0.327 0.000 2.507 80 K HA 0.188 4.510 4.320 0.003 0.000 0.252 80 K C -0.468 176.349 176.600 0.361 0.000 0.943 80 K CA -0.515 55.956 56.287 0.306 0.000 0.808 80 K CB 0.820 33.401 32.500 0.135 0.000 1.142 80 K HN 0.171 nan 8.250 nan 0.000 0.426 81 N N 1.347 120.196 118.700 0.249 0.000 3.167 81 N HA 0.198 4.940 4.740 0.003 0.000 0.323 81 N C -0.092 175.398 175.510 -0.034 0.000 1.478 81 N CA -0.765 52.311 53.050 0.043 0.000 0.753 81 N CB 0.167 38.549 38.487 -0.175 0.000 1.721 81 N HN 0.339 nan 8.380 nan 0.000 0.618 82 N N -1.983 116.613 118.700 -0.172 0.000 2.521 82 N HA 0.096 4.838 4.740 0.003 0.000 0.188 82 N C -0.059 175.090 175.510 -0.602 0.000 1.146 82 N CA 0.648 53.450 53.050 -0.413 0.000 0.893 82 N CB -0.147 38.008 38.487 -0.553 0.000 0.975 82 N HN 0.448 nan 8.380 nan 0.000 0.451 83 Y N -0.260 120.027 120.300 -0.023 0.000 2.535 83 Y HA 0.308 4.860 4.550 0.003 0.000 0.266 83 Y C 0.688 176.598 175.900 0.017 0.000 1.088 83 Y CA -0.113 57.981 58.100 -0.010 0.000 1.285 83 Y CB 0.464 38.906 38.460 -0.030 0.000 1.166 83 Y HN -0.070 nan 8.280 nan 0.000 0.525 84 R N -0.035 120.562 120.500 0.160 0.000 2.752 84 R HA 0.445 4.787 4.340 0.003 0.000 0.271 84 R C -1.898 174.481 176.300 0.132 0.000 1.026 84 R CA -0.852 55.331 56.100 0.138 0.000 0.901 84 R CB 1.257 31.665 30.300 0.180 0.000 1.243 84 R HN -0.068 nan 8.270 nan 0.000 0.463 85 N N -0.429 118.289 118.700 0.031 0.000 2.500 85 N HA 0.399 5.141 4.740 0.003 0.000 0.291 85 N C -0.876 174.497 175.510 -0.228 0.000 1.092 85 N CA -0.137 52.866 53.050 -0.078 0.000 0.890 85 N CB 2.155 40.528 38.487 -0.190 0.000 1.466 85 N HN 0.717 nan 8.380 nan 0.000 0.507 86 A N 2.188 124.956 122.820 -0.087 0.000 2.308 86 A HA 0.171 4.493 4.320 0.003 0.000 0.217 86 A C 0.012 177.582 177.584 -0.022 0.000 1.216 86 A CA 0.099 52.093 52.037 -0.072 0.000 0.864 86 A CB -0.484 18.506 19.000 -0.017 0.000 0.902 86 A HN 0.796 nan 8.150 nan 0.000 0.499 87 H N -0.130 118.993 119.070 0.088 0.000 2.692 87 H HA -0.127 4.431 4.556 0.003 0.000 0.316 87 H C -0.395 174.968 175.328 0.058 0.000 1.176 87 H CA 0.904 56.986 56.048 0.058 0.000 1.142 87 H CB -2.069 27.712 29.762 0.032 0.000 1.475 87 H HN 0.417 nan 8.280 nan 0.000 0.423 88 S N -1.130 114.680 115.700 0.183 0.000 2.579 88 S HA 0.886 5.358 4.470 0.003 0.000 0.272 88 S C -0.562 174.141 174.600 0.172 0.000 1.141 88 S CA -0.198 58.117 58.200 0.191 0.000 0.843 88 S CB 3.029 66.366 63.200 0.227 0.000 1.122 88 S HN 0.668 nan 8.310 nan 0.000 0.468 89 A N 1.207 124.069 122.820 0.071 0.000 2.520 89 A HA 0.811 5.133 4.320 0.003 0.000 0.298 89 A C -0.852 176.654 177.584 -0.131 0.000 1.051 89 A CA -0.588 51.357 52.037 -0.154 0.000 0.690 89 A CB 1.679 20.591 19.000 -0.148 0.000 1.281 89 A HN 0.537 nan 8.150 nan 0.000 0.402 90 T N 1.923 116.297 114.554 -0.300 0.000 2.829 90 T HA 0.726 5.078 4.350 0.003 0.000 0.280 90 T C -0.059 174.319 174.700 -0.536 0.000 0.999 90 T CA -0.028 61.803 62.100 -0.448 0.000 0.983 90 T CB 1.428 69.848 68.868 -0.746 0.000 0.968 90 T HN 1.053 nan 8.240 nan 0.000 0.446 91 T N 0.317 114.586 114.554 -0.475 0.000 2.829 91 T HA 0.636 4.988 4.350 0.003 0.000 0.280 91 T C -1.022 173.405 174.700 -0.456 0.000 0.999 91 T CA -0.858 61.040 62.100 -0.336 0.000 0.983 91 T CB 1.115 69.881 68.868 -0.169 0.000 0.968 91 T HN 0.542 nan 8.240 nan 0.000 0.446 92 W N 1.725 122.684 121.300 -0.568 0.000 2.532 92 W HA 0.562 5.222 4.660 0.000 0.000 0.321 92 W C -0.078 176.139 176.519 -0.503 0.000 1.037 92 W CA -0.880 56.075 57.345 -0.650 0.000 1.220 92 W CB 2.244 30.837 29.460 -1.445 0.000 1.361 92 W HN 0.642 nan 8.180 nan 0.000 0.468 93 S N 1.724 117.398 115.700 -0.043 0.000 2.478 93 S HA 0.862 5.334 4.470 0.003 0.000 0.312 93 S C 0.069 174.709 174.600 0.066 0.000 1.094 93 S CA -0.037 58.165 58.200 0.003 0.000 1.081 93 S CB 1.319 64.519 63.200 -0.000 0.000 1.007 93 S HN 0.741 nan 8.310 nan 0.000 0.475 94 G N 2.694 111.556 108.800 0.104 0.000 2.529 94 G HA2 0.521 4.483 3.960 0.003 0.000 0.238 94 G HA3 0.521 4.483 3.960 0.003 0.000 0.238 94 G C -2.063 172.931 174.900 0.156 0.000 1.207 94 G CA -0.643 44.541 45.100 0.140 0.000 0.928 94 G HN 0.795 nan 8.290 nan 0.000 0.495 95 Q N -1.224 118.680 119.800 0.173 0.000 2.418 95 Q HA 0.586 4.928 4.340 0.003 0.000 0.282 95 Q C -2.014 174.106 176.000 0.200 0.000 1.044 95 Q CA -1.024 54.885 55.803 0.178 0.000 0.813 95 Q CB 2.633 31.451 28.738 0.133 0.000 1.428 95 Q HN 0.714 nan 8.270 nan 0.000 0.402 96 Y N 1.418 121.767 120.300 0.081 0.000 2.313 96 Y HA 0.525 5.077 4.550 0.003 0.000 0.332 96 Y C -1.416 174.544 175.900 0.100 0.000 1.071 96 Y CA -0.559 57.579 58.100 0.063 0.000 1.169 96 Y CB 1.413 39.891 38.460 0.030 0.000 1.192 96 Y HN 0.491 nan 8.280 nan 0.000 0.487 97 V N 8.026 127.604 119.914 -0.561 0.000 2.350 97 V HA 0.430 4.552 4.120 0.003 0.000 0.285 97 V C 0.739 176.403 176.094 -0.717 0.000 1.014 97 V CA -0.218 61.795 62.300 -0.479 0.000 0.831 97 V CB 0.746 32.476 31.823 -0.155 0.000 1.000 97 V HN 1.109 nan 8.190 nan 0.000 0.433 98 G N 3.320 111.737 108.800 -0.638 0.000 2.393 98 G HA2 0.556 4.518 3.960 0.003 0.000 0.268 98 G HA3 0.556 4.518 3.960 0.003 0.000 0.268 98 G C 0.533 175.374 174.900 -0.098 0.000 1.472 98 G CA 0.567 45.492 45.100 -0.291 0.000 1.059 98 G HN 1.653 nan 8.290 nan 0.000 0.555 99 G N -2.677 106.120 108.800 -0.005 0.000 2.582 99 G HA2 0.364 4.326 3.960 0.003 0.000 0.222 99 G HA3 0.364 4.326 3.960 0.003 0.000 0.222 99 G C 0.640 175.550 174.900 0.018 0.000 1.311 99 G CA 0.579 45.683 45.100 0.007 0.000 0.915 99 G HN 1.797 nan 8.290 nan 0.000 0.528 100 A N -0.799 122.029 122.820 0.013 0.000 2.345 100 A HA 0.588 4.910 4.320 0.003 0.000 0.225 100 A C 1.010 178.599 177.584 0.009 0.000 1.243 100 A CA 1.455 53.498 52.037 0.010 0.000 0.875 100 A CB 0.011 19.015 19.000 0.006 0.000 0.929 100 A HN 0.589 nan 8.150 nan 0.000 0.502 101 E N 0.573 120.782 120.200 0.015 0.000 3.646 101 E HA 0.416 4.768 4.350 0.003 0.000 0.211 101 E C -0.193 176.432 176.600 0.042 0.000 1.034 101 E CA -0.391 56.025 56.400 0.027 0.000 1.341 101 E CB 0.541 30.257 29.700 0.027 0.000 1.202 101 E HN 0.485 nan 8.360 nan 0.000 0.447 102 A N 2.214 125.062 122.820 0.046 0.000 2.546 102 A HA 0.223 4.545 4.320 0.003 0.000 0.243 102 A C 0.246 177.975 177.584 0.242 0.000 1.063 102 A CA 0.316 52.404 52.037 0.085 0.000 0.757 102 A CB 0.094 19.179 19.000 0.142 0.000 0.991 102 A HN 0.496 nan 8.150 nan 0.000 0.503 103 R N 1.308 121.951 120.500 0.238 0.000 2.734 103 R HA 0.757 5.099 4.340 0.003 0.000 0.271 103 R C -1.700 174.762 176.300 0.271 0.000 1.021 103 R CA -0.914 55.419 56.100 0.388 0.000 0.893 103 R CB 1.340 31.787 30.300 0.245 0.000 1.244 103 R HN 0.421 nan 8.270 nan 0.000 0.464 104 I N 1.865 122.618 120.570 0.304 0.000 2.410 104 I HA 0.286 4.458 4.170 0.003 0.000 0.286 104 I C -0.864 175.470 176.117 0.361 0.000 1.009 104 I CA -1.050 60.392 61.300 0.237 0.000 1.111 104 I CB 1.857 39.896 38.000 0.064 0.000 1.262 104 I HN 0.444 nan 8.210 nan 0.000 0.443 105 N N 5.391 124.253 118.700 0.271 0.000 2.414 105 N HA 0.365 5.107 4.740 0.003 0.000 0.256 105 N C -0.256 175.425 175.510 0.285 0.000 1.029 105 N CA -0.184 53.022 53.050 0.259 0.000 0.948 105 N CB 1.837 40.421 38.487 0.163 0.000 1.102 105 N HN 0.637 nan 8.380 nan 0.000 0.496 106 T N -0.967 113.806 114.554 0.364 0.000 2.916 106 T HA 0.493 4.845 4.350 0.003 0.000 0.292 106 T C -0.351 174.521 174.700 0.287 0.000 1.064 106 T CA -0.890 61.415 62.100 0.341 0.000 1.011 106 T CB 2.108 71.275 68.868 0.498 0.000 1.152 106 T HN 0.276 nan 8.240 nan 0.000 0.510 107 Q N 0.748 120.651 119.800 0.171 0.000 2.301 107 Q HA 0.576 4.918 4.340 0.003 0.000 0.267 107 Q C -1.047 174.967 176.000 0.023 0.000 1.035 107 Q CA -1.006 54.821 55.803 0.040 0.000 0.856 107 Q CB 2.299 31.010 28.738 -0.044 0.000 1.337 107 Q HN 0.833 nan 8.270 nan 0.000 0.450 108 W N 1.551 122.761 121.300 -0.150 0.000 3.031 108 W HA 0.725 5.383 4.660 -0.003 0.000 0.337 108 W C -2.100 174.233 176.519 -0.311 0.000 1.187 108 W CA -1.018 56.091 57.345 -0.394 0.000 1.166 108 W CB 0.688 29.683 29.460 -0.775 0.000 1.437 108 W HN 0.431 nan 8.180 nan 0.000 0.551 109 L N 3.417 124.656 121.223 0.028 0.000 2.385 109 L HA 0.476 4.818 4.340 0.003 0.000 0.273 109 L C -0.981 175.924 176.870 0.060 0.000 0.990 109 L CA -1.071 53.786 54.840 0.028 0.000 0.821 109 L CB 1.936 43.957 42.059 -0.064 0.000 1.279 109 L HN 0.284 nan 8.230 nan 0.000 0.412 110 L N 2.795 124.109 121.223 0.151 0.000 2.319 110 L HA 0.610 4.952 4.340 0.003 0.000 0.281 110 L C -0.571 176.312 176.870 0.022 0.000 1.005 110 L CA 0.206 55.078 54.840 0.053 0.000 0.828 110 L CB 1.734 43.828 42.059 0.058 0.000 1.227 110 L HN 0.466 nan 8.230 nan 0.000 0.415 111 T N 3.423 117.973 114.554 -0.006 0.000 2.779 111 T HA 0.552 4.904 4.350 0.003 0.000 0.280 111 T C -0.210 174.494 174.700 0.007 0.000 0.987 111 T CA -0.350 61.743 62.100 -0.012 0.000 0.966 111 T CB 1.097 69.951 68.868 -0.024 0.000 0.933 111 T HN 0.653 nan 8.240 nan 0.000 0.442 112 S N 1.760 117.458 115.700 -0.003 0.000 2.525 112 S HA 0.606 5.078 4.470 0.003 0.000 0.290 112 S C 0.812 175.413 174.600 0.002 0.000 1.152 112 S CA -0.860 57.349 58.200 0.014 0.000 1.072 112 S CB 1.297 64.494 63.200 -0.005 0.000 1.027 112 S HN 0.905 nan 8.310 nan 0.000 0.500 113 G N 2.239 111.055 108.800 0.026 0.000 2.313 113 G HA2 0.425 4.387 3.960 0.003 0.000 0.250 113 G HA3 0.425 4.387 3.960 0.003 0.000 0.250 113 G C 0.126 175.010 174.900 -0.028 0.000 1.281 113 G CA -0.109 44.987 45.100 -0.006 0.000 0.917 113 G HN 0.712 nan 8.290 nan 0.000 0.501 114 T N -0.978 113.552 114.554 -0.039 0.000 2.864 114 T HA 0.703 5.054 4.350 0.003 0.000 0.299 114 T C 0.396 175.076 174.700 -0.033 0.000 1.166 114 T CA -0.220 61.852 62.100 -0.045 0.000 1.007 114 T CB 1.417 70.244 68.868 -0.069 0.000 1.219 114 T HN 0.812 nan 8.240 nan 0.000 0.506 115 T N 0.039 114.578 114.554 -0.025 0.000 2.856 115 T HA 0.281 4.633 4.350 0.003 0.000 0.306 115 T C 0.887 175.592 174.700 0.008 0.000 1.062 115 T CA -0.321 61.775 62.100 -0.007 0.000 1.083 115 T CB 0.387 69.257 68.868 0.004 0.000 0.984 115 T HN 0.622 nan 8.240 nan 0.000 0.542 116 E N 0.998 121.209 120.200 0.018 0.000 2.204 116 E HA 0.056 4.408 4.350 0.003 0.000 0.194 116 E C 2.308 178.949 176.600 0.068 0.000 0.989 116 E CA 1.320 57.740 56.400 0.033 0.000 0.824 116 E CB -0.967 28.748 29.700 0.026 0.000 0.756 116 E HN 0.820 nan 8.360 nan 0.000 0.477 117 A N 0.810 123.674 122.820 0.072 0.000 2.015 117 A HA -0.116 4.206 4.320 0.003 0.000 0.219 117 A C 1.556 179.267 177.584 0.211 0.000 1.163 117 A CA 1.228 53.337 52.037 0.119 0.000 0.646 117 A CB -0.128 18.926 19.000 0.090 0.000 0.806 117 A HN 0.096 nan 8.150 nan 0.000 0.448 118 N N -0.664 118.104 118.700 0.113 0.000 2.203 118 N HA 0.258 5.000 4.740 0.003 0.000 0.207 118 N C 1.461 176.877 175.510 -0.156 0.000 1.130 118 N CA 0.734 53.784 53.050 0.000 0.000 0.861 118 N CB 0.197 38.645 38.487 -0.065 0.000 1.005 118 N HN 0.396 nan 8.380 nan 0.000 0.507 119 A N 1.635 124.459 122.820 0.006 0.000 1.892 119 A HA -0.171 4.151 4.320 0.003 0.000 0.218 119 A C 1.966 179.531 177.584 -0.031 0.000 1.188 119 A CA 1.405 53.438 52.037 -0.008 0.000 0.631 119 A CB -1.145 17.890 19.000 0.058 0.000 0.822 119 A HN 0.664 nan 8.150 nan 0.000 0.447 120 W N 1.292 122.589 121.300 -0.006 0.000 2.341 120 W HA -0.184 4.478 4.660 0.004 0.000 0.283 120 W C 0.864 177.379 176.519 -0.007 0.000 1.215 120 W CA 1.404 58.744 57.345 -0.008 0.000 1.211 120 W CB -0.545 28.910 29.460 -0.008 0.000 1.131 120 W HN 0.524 nan 8.180 nan 0.000 0.552 121 K N 1.345 121.098 120.400 -1.079 0.000 2.699 121 K HA 0.272 4.594 4.320 0.003 0.000 0.210 121 K C 1.311 177.633 176.600 -0.464 0.000 1.076 121 K CA 0.579 56.294 56.287 -0.953 0.000 1.109 121 K CB 0.004 31.595 32.500 -1.514 0.000 0.862 121 K HN -0.013 nan 8.250 nan 0.000 0.470 122 S N -0.255 115.273 115.700 -0.287 0.000 2.461 122 S HA -0.021 4.451 4.470 0.003 0.000 0.228 122 S C 0.491 175.027 174.600 -0.107 0.000 1.005 122 S CA 0.214 58.316 58.200 -0.163 0.000 0.942 122 S CB -0.155 62.984 63.200 -0.103 0.000 0.776 122 S HN 0.236 nan 8.310 nan 0.000 0.514 123 T N 2.438 116.934 114.554 -0.096 0.000 2.847 123 T HA 0.577 4.929 4.350 0.003 0.000 0.291 123 T C -0.664 174.010 174.700 -0.045 0.000 0.998 123 T CA -0.594 61.474 62.100 -0.052 0.000 0.967 123 T CB 1.446 70.289 68.868 -0.042 0.000 0.954 123 T HN 0.187 nan 8.240 nan 0.000 0.441 124 L N 2.820 124.041 121.223 -0.002 0.000 2.379 124 L HA 0.789 5.131 4.340 0.003 0.000 0.269 124 L C -0.081 176.756 176.870 -0.055 0.000 1.084 124 L CA -0.930 53.918 54.840 0.014 0.000 0.802 124 L CB 1.449 43.594 42.059 0.143 0.000 1.175 124 L HN 0.328 nan 8.230 nan 0.000 0.448 125 V N 1.257 121.017 119.914 -0.257 0.000 2.823 125 V HA 0.976 5.098 4.120 0.003 0.000 0.312 125 V C -0.212 175.282 176.094 -0.999 0.000 1.072 125 V CA 0.078 62.050 62.300 -0.547 0.000 0.937 125 V CB 1.873 33.503 31.823 -0.321 0.000 1.013 125 V HN 0.855 nan 8.190 nan 0.000 0.430 126 G N 3.624 111.414 108.800 -1.683 0.000 2.606 126 G HA2 0.696 4.658 3.960 0.003 0.000 0.300 126 G HA3 0.696 4.658 3.960 0.003 0.000 0.300 126 G C -1.700 172.436 174.900 -1.273 0.000 1.360 126 G CA -0.226 43.835 45.100 -1.732 0.000 0.783 126 G HN 1.466 nan 8.290 nan 0.000 0.484 127 H N -2.188 116.566 119.070 -0.527 0.000 2.928 127 H HA 0.905 5.464 4.556 0.006 0.000 0.371 127 H C -0.493 174.998 175.328 0.273 0.000 1.186 127 H CA -0.833 55.145 56.048 -0.116 0.000 1.134 127 H CB 2.034 31.758 29.762 -0.064 0.000 1.824 127 H HN 1.186 nan 8.280 nan 0.000 0.554 128 A N 1.205 124.308 122.820 0.472 0.000 2.540 128 A HA 0.583 4.905 4.320 0.003 0.000 0.297 128 A C -1.123 176.593 177.584 0.221 0.000 1.056 128 A CA -0.691 51.543 52.037 0.328 0.000 0.700 128 A CB 1.498 20.710 19.000 0.355 0.000 1.280 128 A HN 0.765 nan 8.150 nan 0.000 0.398 129 T N 1.802 116.388 114.554 0.053 0.000 2.823 129 T HA 0.716 5.068 4.350 0.003 0.000 0.279 129 T C -1.053 173.632 174.700 -0.025 0.000 0.998 129 T CA 0.157 62.327 62.100 0.118 0.000 0.994 129 T CB 0.286 69.247 68.868 0.154 0.000 0.960 129 T HN 0.349 nan 8.240 nan 0.000 0.448 130 F N 0.966 121.107 119.950 0.317 0.000 2.546 130 F HA 0.608 5.138 4.527 0.005 0.000 0.320 130 F C 0.681 176.736 175.800 0.426 0.000 1.076 130 F CA -0.744 57.467 58.000 0.352 0.000 0.928 130 F CB 2.406 41.620 39.000 0.356 0.000 1.189 130 F HN 0.351 nan 8.300 nan 0.000 0.465 131 T N 1.688 116.585 114.554 0.571 0.000 2.876 131 T HA 0.337 4.689 4.350 0.003 0.000 0.289 131 T C -0.405 174.383 174.700 0.146 0.000 1.014 131 T CA -0.927 61.412 62.100 0.399 0.000 0.986 131 T CB 2.148 71.178 68.868 0.271 0.000 1.021 131 T HN 0.433 nan 8.240 nan 0.000 0.458 132 K N 0.000 120.249 120.400 -0.251 0.000 2.780 132 K HA 0.000 4.322 4.320 0.003 0.000 0.191 132 K CA 0.000 55.880 56.287 -0.678 0.000 0.838 132 K CB 0.000 32.041 32.500 -0.765 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543