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 2pfw_1_A DATA FIRST_RESID 2 DATA SEQUENCE QQSEHFSFGE QTEIEDIGGG LKRQXLGFNH ELXAVKIWFD KGAEGYVHAH DATA SEQUENCE RHSQVSYVVE GEFHVNVDGV IKVLTAGDSF FVPPHVDHGA VCPTGGILID DATA SEQUENCE TFSPAREDFV E 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.043 176.000 0.072 0.000 1.003 2 Q CA 0.000 55.905 55.803 0.171 0.000 1.022 2 Q CB 0.000 28.784 28.738 0.076 0.000 1.108 3 Q N 0.419 120.101 119.800 -0.197 0.000 2.648 3 Q HA 0.731 5.071 4.340 0.001 0.000 0.300 3 Q C -0.808 174.684 176.000 -0.847 0.000 0.954 3 Q CA -0.639 54.749 55.803 -0.692 0.000 0.757 3 Q CB 1.776 30.335 28.738 -0.298 0.000 1.482 3 Q HN 0.095 nan 8.270 nan 0.000 0.437 4 S N -0.489 114.648 115.700 -0.937 0.000 2.687 4 S HA 0.416 4.886 4.470 0.001 0.000 0.283 4 S C 0.018 174.495 174.600 -0.205 0.000 1.170 4 S CA -0.693 57.235 58.200 -0.454 0.000 1.008 4 S CB 1.352 64.386 63.200 -0.278 0.000 1.026 4 S HN 0.683 nan 8.310 nan 0.000 0.541 5 E N -0.168 119.967 120.200 -0.109 0.000 2.521 5 E HA -0.084 4.266 4.350 0.001 0.000 0.270 5 E C 0.659 177.229 176.600 -0.050 0.000 1.082 5 E CA 0.773 57.114 56.400 -0.097 0.000 0.997 5 E CB 0.099 29.789 29.700 -0.018 0.000 0.990 5 E HN 0.775 nan 8.360 nan 0.000 0.458 6 H N 1.291 120.284 119.070 -0.127 0.000 2.524 6 H HA 0.068 4.624 4.556 0.001 0.000 0.282 6 H C -0.229 174.775 175.328 -0.541 0.000 1.016 6 H CA -0.128 55.724 56.048 -0.327 0.000 1.270 6 H CB 0.229 29.765 29.762 -0.376 0.000 1.394 6 H HN 0.216 nan 8.280 nan 0.000 0.568 7 F N -0.081 119.850 119.950 -0.032 0.000 2.540 7 F HA 0.398 4.926 4.527 0.001 0.000 0.317 7 F C -0.232 175.430 175.800 -0.230 0.000 1.104 7 F CA -0.765 57.128 58.000 -0.179 0.000 0.913 7 F CB 2.244 41.083 39.000 -0.267 0.000 1.170 7 F HN -0.282 nan 8.300 nan 0.000 0.450 8 S N 2.406 118.046 115.700 -0.100 0.000 2.571 8 S HA 0.624 5.094 4.470 0.001 0.000 0.284 8 S C -1.453 173.045 174.600 -0.171 0.000 1.128 8 S CA -0.551 57.595 58.200 -0.091 0.000 0.970 8 S CB 0.957 64.171 63.200 0.023 0.000 1.039 8 S HN 0.294 nan 8.310 nan 0.000 0.485 9 F N 1.810 121.830 119.950 0.117 0.000 2.385 9 F HA 0.409 4.936 4.527 0.001 0.000 0.360 9 F C 1.564 177.422 175.800 0.096 0.000 1.122 9 F CA -0.968 57.088 58.000 0.094 0.000 1.090 9 F CB 0.959 39.999 39.000 0.067 0.000 1.150 9 F HN 0.789 nan 8.300 nan 0.000 0.472 10 G N 2.110 111.083 108.800 0.288 0.000 2.485 10 G HA2 -0.209 3.751 3.960 0.001 0.000 0.221 10 G HA3 -0.209 3.751 3.960 0.001 0.000 0.221 10 G C 1.282 176.302 174.900 0.199 0.000 1.115 10 G CA 0.702 45.940 45.100 0.230 0.000 0.751 10 G HN 0.526 nan 8.290 nan 0.000 0.567 11 E N 0.039 120.347 120.200 0.180 0.000 2.478 11 E HA 0.017 4.367 4.350 0.001 0.000 0.194 11 E C 2.300 178.955 176.600 0.093 0.000 1.045 11 E CA 0.466 56.929 56.400 0.105 0.000 0.868 11 E CB 0.149 29.882 29.700 0.055 0.000 0.885 11 E HN 0.686 nan 8.360 nan 0.000 0.505 12 Q N -0.091 119.795 119.800 0.142 0.000 2.471 12 Q HA 0.107 4.448 4.340 0.001 0.000 0.241 12 Q C 0.395 176.462 176.000 0.111 0.000 0.886 12 Q CA 0.241 56.114 55.803 0.116 0.000 0.953 12 Q CB 0.174 29.000 28.738 0.146 0.000 1.108 12 Q HN -0.031 nan 8.270 nan 0.000 0.575 13 T N 2.717 117.355 114.554 0.140 0.000 2.908 13 T HA 0.010 4.361 4.350 0.001 0.000 0.301 13 T C 0.019 174.776 174.700 0.095 0.000 1.019 13 T CA 0.038 62.212 62.100 0.124 0.000 1.152 13 T CB 0.634 69.589 68.868 0.145 0.000 0.966 13 T HN 0.113 nan 8.240 nan 0.000 0.540 14 E N 2.527 122.770 120.200 0.072 0.000 2.452 14 E HA 0.092 4.442 4.350 0.001 0.000 0.261 14 E C -0.634 175.988 176.600 0.036 0.000 0.987 14 E CA 0.033 56.455 56.400 0.038 0.000 0.926 14 E CB 0.226 29.943 29.700 0.028 0.000 0.934 14 E HN 0.492 nan 8.360 nan 0.000 0.452 15 I N 4.133 124.689 120.570 -0.023 0.000 2.304 15 I HA 0.170 4.340 4.170 0.001 0.000 0.291 15 I C 0.320 176.399 176.117 -0.064 0.000 1.018 15 I CA -0.246 61.013 61.300 -0.068 0.000 1.260 15 I CB 1.121 38.940 38.000 -0.302 0.000 1.390 15 I HN 0.550 nan 8.210 nan 0.000 0.475 16 E N 5.593 125.781 120.200 -0.020 0.000 2.134 16 E HA 0.110 4.460 4.350 0.001 0.000 0.278 16 E C -0.870 175.708 176.600 -0.037 0.000 0.959 16 E CA -0.814 55.570 56.400 -0.027 0.000 0.783 16 E CB 1.000 30.688 29.700 -0.020 0.000 1.095 16 E HN 0.477 nan 8.360 nan 0.000 0.399 17 D N 4.945 125.319 120.400 -0.044 0.000 2.346 17 D HA 0.005 4.646 4.640 0.001 0.000 0.260 17 D C 0.560 176.839 176.300 -0.036 0.000 1.252 17 D CA -0.081 53.894 54.000 -0.042 0.000 0.895 17 D CB 0.351 41.127 40.800 -0.041 0.000 1.097 17 D HN 0.573 nan 8.370 nan 0.000 0.489 18 I N 1.148 121.692 120.570 -0.043 0.000 3.914 18 I HA 0.498 4.668 4.170 0.001 0.000 0.333 18 I C 0.904 177.004 176.117 -0.028 0.000 1.449 18 I CA -0.456 60.818 61.300 -0.043 0.000 1.135 18 I CB -0.189 37.764 38.000 -0.078 0.000 1.073 18 I HN 0.448 nan 8.210 nan 0.000 0.401 19 G N 1.188 109.975 108.800 -0.023 0.000 2.888 19 G HA2 0.098 4.059 3.960 0.001 0.000 0.441 19 G HA3 0.098 4.059 3.960 0.001 0.000 0.441 19 G C 0.639 175.535 174.900 -0.007 0.000 1.461 19 G CA -0.173 44.923 45.100 -0.007 0.000 0.897 19 G HN 1.570 nan 8.290 nan 0.000 0.547 20 G N -1.397 107.415 108.800 0.020 0.000 2.143 20 G HA2 0.369 4.330 3.960 0.001 0.000 0.248 20 G HA3 0.369 4.330 3.960 0.001 0.000 0.248 20 G C 1.944 176.834 174.900 -0.017 0.000 0.991 20 G CA 0.900 46.025 45.100 0.041 0.000 0.689 20 G HN 3.174 nan 8.290 nan 0.000 0.522 21 G N -1.679 107.107 108.800 -0.023 0.000 2.143 21 G HA2 -0.200 3.760 3.960 0.001 0.000 0.249 21 G HA3 -0.200 3.760 3.960 0.001 0.000 0.249 21 G C 0.277 175.132 174.900 -0.075 0.000 0.981 21 G CA 0.611 45.693 45.100 -0.031 0.000 0.665 21 G HN 1.337 nan 8.290 nan 0.000 0.528 22 L N -0.245 120.910 121.223 -0.113 0.000 2.325 22 L HA 0.644 4.984 4.340 0.001 0.000 0.278 22 L C 0.274 177.108 176.870 -0.058 0.000 1.023 22 L CA -0.699 54.036 54.840 -0.175 0.000 0.811 22 L CB 1.833 43.732 42.059 -0.268 0.000 1.249 22 L HN 0.029 nan 8.230 nan 0.000 0.431 23 K N 2.900 123.324 120.400 0.040 0.000 2.378 23 K HA 0.569 4.889 4.320 0.001 0.000 0.252 23 K C -1.050 175.712 176.600 0.270 0.000 0.931 23 K CA -0.816 55.538 56.287 0.112 0.000 0.794 23 K CB 3.189 35.727 32.500 0.062 0.000 1.181 23 K HN 0.446 nan 8.250 nan 0.000 0.425 24 R N 2.256 122.855 120.500 0.166 0.000 2.621 24 R HA 0.259 4.599 4.340 0.001 0.000 0.292 24 R C -1.184 175.245 176.300 0.215 0.000 0.969 24 R CA -0.366 55.818 56.100 0.140 0.000 0.887 24 R CB 1.873 32.104 30.300 -0.115 0.000 1.180 24 R HN 0.706 nan 8.270 nan 0.000 0.450 28 G N 1.002 109.896 108.800 0.157 0.000 2.402 28 G HA2 0.469 4.429 3.960 0.001 0.000 0.301 28 G HA3 0.469 4.429 3.960 0.001 0.000 0.301 28 G C -1.921 173.127 174.900 0.247 0.000 1.615 28 G CA -0.198 44.989 45.100 0.145 0.000 0.889 28 G HN 0.112 nan 8.290 nan 0.000 0.647 29 F N 0.456 120.420 119.950 0.023 0.000 2.678 29 F HA 0.861 5.388 4.527 0.000 0.000 0.308 29 F C -0.920 174.889 175.800 0.015 0.000 1.118 29 F CA -1.252 56.763 58.000 0.024 0.000 0.959 29 F CB 1.565 40.599 39.000 0.056 0.000 1.305 29 F HN 0.835 nan 8.300 nan 0.000 0.443 30 N N -0.610 118.110 118.700 0.034 0.000 3.229 30 N HA 0.226 4.966 4.740 0.001 0.000 0.315 30 N C 0.862 176.446 175.510 0.123 0.000 1.520 30 N CA -0.167 52.897 53.050 0.024 0.000 0.769 30 N CB -0.111 38.349 38.487 -0.045 0.000 1.766 30 N HN 0.877 nan 8.380 nan 0.000 0.618 31 H N -0.774 118.377 119.070 0.134 0.000 2.472 31 H HA -0.173 4.383 4.556 0.001 0.000 0.296 31 H C 0.385 175.772 175.328 0.100 0.000 1.120 31 H CA 2.210 58.327 56.048 0.116 0.000 1.250 31 H CB 0.053 29.857 29.762 0.069 0.000 1.366 31 H HN 0.889 nan 8.280 nan 0.000 0.524 32 E N -0.432 119.416 120.200 -0.587 0.000 2.601 32 E HA 0.319 4.669 4.350 0.001 0.000 0.219 32 E C 0.158 176.682 176.600 -0.127 0.000 0.964 32 E CA -0.370 55.851 56.400 -0.298 0.000 1.050 32 E CB 0.533 30.000 29.700 -0.389 0.000 1.068 32 E HN 0.259 nan 8.360 nan 0.000 0.496 36 V N -0.715 119.253 119.914 0.090 0.000 3.074 36 V HA 0.862 4.982 4.120 0.001 0.000 0.314 36 V C -0.330 175.751 176.094 -0.021 0.000 1.117 36 V CA -1.037 61.300 62.300 0.063 0.000 1.014 36 V CB 2.023 33.886 31.823 0.066 0.000 1.057 36 V HN 0.991 nan 8.190 nan 0.000 0.438 37 K N 2.297 122.662 120.400 -0.059 0.000 2.307 37 K HA 0.635 4.956 4.320 0.001 0.000 0.263 37 K C -1.455 174.992 176.600 -0.256 0.000 0.973 37 K CA -0.736 55.402 56.287 -0.247 0.000 0.846 37 K CB 1.287 33.551 32.500 -0.393 0.000 1.100 37 K HN 0.722 nan 8.250 nan 0.000 0.438 38 I N 4.485 124.918 120.570 -0.228 0.000 2.382 38 I HA 0.262 4.432 4.170 0.001 0.000 0.286 38 I C -0.326 175.825 176.117 0.057 0.000 1.002 38 I CA -0.638 60.664 61.300 0.003 0.000 1.135 38 I CB 0.983 39.064 38.000 0.136 0.000 1.288 38 I HN 0.563 nan 8.210 nan 0.000 0.448 39 W N 5.749 127.133 121.300 0.139 0.000 2.331 39 W HA 0.352 5.012 4.660 0.001 0.000 0.306 39 W C -0.767 175.863 176.519 0.186 0.000 1.162 39 W CA -0.448 57.020 57.345 0.204 0.000 1.232 39 W CB 1.278 30.801 29.460 0.105 0.000 1.235 39 W HN 0.275 nan 8.180 nan 0.000 0.479 40 F N 2.859 122.973 119.950 0.272 0.000 2.405 40 F HA 0.113 4.640 4.527 0.001 0.000 0.355 40 F C 0.954 176.822 175.800 0.114 0.000 1.121 40 F CA -0.502 57.599 58.000 0.168 0.000 1.112 40 F CB 0.205 39.278 39.000 0.122 0.000 1.126 40 F HN 0.126 nan 8.300 nan 0.000 0.481 41 D N 2.917 123.427 120.400 0.184 0.000 2.390 41 D HA -0.005 4.636 4.640 0.001 0.000 0.236 41 D C 0.096 176.456 176.300 0.100 0.000 1.189 41 D CA 0.013 54.082 54.000 0.115 0.000 0.887 41 D CB 0.579 41.413 40.800 0.057 0.000 1.198 41 D HN 0.397 nan 8.370 nan 0.000 0.444 42 K N 0.269 120.700 120.400 0.053 0.000 2.484 42 K HA 0.260 4.580 4.320 0.001 0.000 0.280 42 K C 1.188 177.793 176.600 0.008 0.000 1.013 42 K CA 0.597 56.893 56.287 0.015 0.000 1.029 42 K CB 0.139 32.640 32.500 0.002 0.000 0.902 42 K HN 0.673 nan 8.250 nan 0.000 0.481 43 G N 1.296 110.086 108.800 -0.017 0.000 2.166 43 G HA2 -0.340 3.620 3.960 0.001 0.000 0.260 43 G HA3 -0.340 3.620 3.960 0.001 0.000 0.260 43 G C 0.301 175.202 174.900 0.002 0.000 0.986 43 G CA 0.272 45.355 45.100 -0.029 0.000 0.683 43 G HN 0.861 nan 8.290 nan 0.000 0.527 44 A N -0.376 122.486 122.820 0.069 0.000 2.346 44 A HA 0.726 5.046 4.320 0.001 0.000 0.252 44 A C 0.480 178.139 177.584 0.124 0.000 1.089 44 A CA 0.804 52.876 52.037 0.058 0.000 0.797 44 A CB 0.580 19.594 19.000 0.022 0.000 1.047 44 A HN 1.430 nan 8.150 nan 0.000 0.494 45 E N -0.255 119.919 120.200 -0.043 0.000 2.413 45 E HA 0.526 4.877 4.350 0.001 0.000 0.277 45 E C -0.457 176.064 176.600 -0.132 0.000 0.958 45 E CA -0.720 55.649 56.400 -0.051 0.000 0.779 45 E CB 1.543 31.050 29.700 -0.322 0.000 1.278 45 E HN 0.820 nan 8.360 nan 0.000 0.456 46 G N 2.599 111.406 108.800 0.011 0.000 2.571 46 G HA2 0.307 4.268 3.960 0.001 0.000 0.327 46 G HA3 0.307 4.268 3.960 0.001 0.000 0.327 46 G C -0.763 174.117 174.900 -0.034 0.000 1.008 46 G CA -0.334 44.752 45.100 -0.023 0.000 1.136 46 G HN 0.329 nan 8.290 nan 0.000 0.444 47 Y N 1.300 121.629 120.300 0.048 0.000 2.993 47 Y HA -0.083 4.467 4.550 0.000 0.000 0.340 47 Y C 1.458 177.404 175.900 0.076 0.000 1.273 47 Y CA 0.174 58.309 58.100 0.059 0.000 1.545 47 Y CB 0.375 38.870 38.460 0.060 0.000 1.275 47 Y HN 0.309 nan 8.280 nan 0.000 0.617 48 V N 3.715 123.750 119.914 0.202 0.000 2.694 48 V HA 0.010 4.130 4.120 0.001 0.000 0.306 48 V C -0.055 176.094 176.094 0.092 0.000 1.054 48 V CA 0.542 62.893 62.300 0.086 0.000 1.161 48 V CB -0.097 31.757 31.823 0.052 0.000 0.916 48 V HN 0.796 nan 8.190 nan 0.000 0.490 49 H N 1.788 120.734 119.070 -0.206 0.000 3.064 49 H HA 0.760 5.317 4.556 0.000 0.000 0.352 49 H C -0.574 174.515 175.328 -0.398 0.000 1.260 49 H CA 0.367 56.265 56.048 -0.249 0.000 1.160 49 H CB 1.824 31.451 29.762 -0.225 0.000 1.879 49 H HN 0.954 nan 8.280 nan 0.000 0.544 50 A N 2.140 124.712 122.820 -0.413 0.000 2.606 50 A HA 0.732 5.053 4.320 0.001 0.000 0.293 50 A C -1.797 175.686 177.584 -0.169 0.000 1.082 50 A CA -0.533 51.364 52.037 -0.234 0.000 0.685 50 A CB 1.501 20.454 19.000 -0.078 0.000 1.284 50 A HN 0.986 nan 8.150 nan 0.000 0.408 51 H N -1.823 117.343 119.070 0.160 0.000 3.003 51 H HA 0.562 5.118 4.556 0.001 0.000 0.327 51 H C 0.510 175.816 175.328 -0.036 0.000 1.353 51 H CA -0.386 55.736 56.048 0.123 0.000 1.142 51 H CB 0.507 30.397 29.762 0.212 0.000 1.864 51 H HN 0.623 nan 8.280 nan 0.000 0.529 52 R N -0.345 120.172 120.500 0.029 0.000 2.092 52 R HA -0.022 4.318 4.340 0.001 0.000 0.231 52 R C -0.403 175.778 176.300 -0.198 0.000 1.119 52 R CA 0.727 56.555 56.100 -0.452 0.000 0.970 52 R CB -0.899 29.227 30.300 -0.289 0.000 0.864 52 R HN 0.573 nan 8.270 nan 0.000 0.440 53 H N 1.737 120.818 119.070 0.018 0.000 3.064 53 H HA 0.065 4.621 4.556 0.001 0.000 0.329 53 H C 0.009 175.445 175.328 0.180 0.000 1.020 53 H CA 0.309 56.382 56.048 0.042 0.000 1.402 53 H CB 0.467 30.158 29.762 -0.119 0.000 1.379 53 H HN 0.112 nan 8.280 nan 0.000 0.594 54 S N 1.970 117.820 115.700 0.251 0.000 2.579 54 S HA 0.100 4.570 4.470 0.001 0.000 0.275 54 S C 0.107 174.891 174.600 0.306 0.000 1.345 54 S CA -0.469 57.888 58.200 0.262 0.000 1.031 54 S CB 0.590 63.930 63.200 0.234 0.000 0.892 54 S HN 0.638 nan 8.310 nan 0.000 0.529 55 Q N 1.690 121.636 119.800 0.244 0.000 2.271 55 Q HA 0.556 4.896 4.340 0.001 0.000 0.268 55 Q C -2.113 173.892 176.000 0.009 0.000 1.021 55 Q CA -0.542 55.287 55.803 0.044 0.000 0.802 55 Q CB 1.411 30.232 28.738 0.139 0.000 1.282 55 Q HN 0.480 nan 8.270 nan 0.000 0.431 56 V N 2.095 121.900 119.914 -0.183 0.000 2.604 56 V HA 0.640 4.760 4.120 0.001 0.000 0.305 56 V C -0.541 175.298 176.094 -0.425 0.000 1.043 56 V CA -0.584 61.596 62.300 -0.200 0.000 0.888 56 V CB 1.987 33.728 31.823 -0.136 0.000 0.995 56 V HN 0.759 nan 8.190 nan 0.000 0.429 57 S N 2.550 117.876 115.700 -0.622 0.000 2.526 57 S HA 0.714 5.185 4.470 0.001 0.000 0.293 57 S C -1.669 172.614 174.600 -0.528 0.000 1.092 57 S CA -0.460 57.274 58.200 -0.776 0.000 0.980 57 S CB 1.576 63.870 63.200 -1.510 0.000 1.048 57 S HN 0.664 nan 8.310 nan 0.000 0.483 58 Y N 2.524 122.552 120.300 -0.454 0.000 2.409 58 Y HA 0.590 5.141 4.550 0.000 0.000 0.343 58 Y C -0.892 174.829 175.900 -0.300 0.000 0.973 58 Y CA -0.818 57.097 58.100 -0.308 0.000 1.064 58 Y CB 0.980 39.305 38.460 -0.225 0.000 1.207 58 Y HN 0.373 nan 8.280 nan 0.000 0.452 59 V N 7.827 127.178 119.914 -0.939 0.000 2.389 59 V HA 0.080 4.201 4.120 0.001 0.000 0.264 59 V C 0.679 176.346 176.094 -0.711 0.000 1.049 59 V CA -0.122 61.753 62.300 -0.709 0.000 0.932 59 V CB 0.404 31.951 31.823 -0.461 0.000 1.011 59 V HN 0.931 nan 8.190 nan 0.000 0.475 60 V N 4.230 123.965 119.914 -0.299 0.000 2.273 60 V HA -0.005 4.115 4.120 0.001 0.000 0.242 60 V C 0.805 176.874 176.094 -0.043 0.000 1.035 60 V CA 1.797 64.059 62.300 -0.064 0.000 1.013 60 V CB -0.225 31.590 31.823 -0.014 0.000 0.652 60 V HN 1.107 nan 8.190 nan 0.000 0.452 61 E N -2.021 118.179 120.200 0.000 0.000 2.407 61 E HA 0.571 4.921 4.350 0.001 0.000 0.279 61 E C -0.403 176.278 176.600 0.136 0.000 1.012 61 E CA -0.215 56.214 56.400 0.049 0.000 0.800 61 E CB 1.834 31.567 29.700 0.054 0.000 1.276 61 E HN 0.515 nan 8.360 nan 0.000 0.452 62 G N 0.921 109.772 108.800 0.085 0.000 2.479 62 G HA2 0.067 4.028 3.960 0.001 0.000 0.686 62 G HA3 0.067 4.028 3.960 0.001 0.000 0.686 62 G C -1.454 173.447 174.900 0.000 0.000 1.295 62 G CA -0.784 44.324 45.100 0.013 0.000 0.922 62 G HN 0.503 nan 8.290 nan 0.000 0.582 63 E N -0.308 119.799 120.200 -0.155 0.000 2.133 63 E HA 0.605 4.955 4.350 0.001 0.000 0.274 63 E C -1.004 175.435 176.600 -0.269 0.000 0.930 63 E CA -0.307 56.027 56.400 -0.110 0.000 0.770 63 E CB 1.342 30.998 29.700 -0.074 0.000 1.104 63 E HN 0.292 nan 8.360 nan 0.000 0.403 64 F N 1.520 121.404 119.950 -0.111 0.000 2.449 64 F HA 0.206 4.733 4.527 0.000 0.000 0.342 64 F C 0.339 176.069 175.800 -0.116 0.000 1.127 64 F CA -0.822 57.109 58.000 -0.115 0.000 0.975 64 F CB 0.996 39.893 39.000 -0.171 0.000 1.146 64 F HN 0.319 nan 8.300 nan 0.000 0.444 65 H N 2.647 121.700 119.070 -0.029 0.000 2.934 65 H HA 0.449 5.005 4.556 0.001 0.000 0.273 65 H C -0.569 174.724 175.328 -0.058 0.000 1.121 65 H CA -0.240 55.782 56.048 -0.043 0.000 1.451 65 H CB 0.467 30.195 29.762 -0.057 0.000 1.469 65 H HN 0.240 nan 8.280 nan 0.000 0.476 66 V N 3.855 123.736 119.914 -0.054 0.000 2.459 66 V HA 0.183 4.304 4.120 0.001 0.000 0.295 66 V C 0.173 176.167 176.094 -0.166 0.000 1.029 66 V CA -1.009 61.164 62.300 -0.211 0.000 0.874 66 V CB 1.658 33.138 31.823 -0.571 0.000 0.985 66 V HN 0.702 nan 8.190 nan 0.000 0.438 67 N N 3.740 122.366 118.700 -0.123 0.000 2.444 67 N HA 0.462 5.202 4.740 0.001 0.000 0.262 67 N C -1.217 174.258 175.510 -0.059 0.000 0.974 67 N CA -0.144 52.866 53.050 -0.066 0.000 0.933 67 N CB 1.813 40.290 38.487 -0.017 0.000 1.137 67 N HN 0.400 nan 8.380 nan 0.000 0.498 68 V N 3.514 123.395 119.914 -0.055 0.000 2.407 68 V HA 0.222 4.342 4.120 0.001 0.000 0.291 68 V C 0.212 176.304 176.094 -0.003 0.000 1.018 68 V CA -0.671 61.621 62.300 -0.013 0.000 0.842 68 V CB 1.152 32.955 31.823 -0.034 0.000 0.996 68 V HN 0.805 nan 8.190 nan 0.000 0.426 69 D N 4.166 124.575 120.400 0.015 0.000 2.837 69 D HA -0.183 4.458 4.640 0.001 0.000 0.230 69 D C 1.314 177.617 176.300 0.005 0.000 1.152 69 D CA 2.203 56.209 54.000 0.008 0.000 0.736 69 D CB -1.064 39.735 40.800 -0.002 0.000 1.084 69 D HN 1.451 nan 8.370 nan 0.000 0.429 70 G N -2.488 106.315 108.800 0.004 0.000 2.253 70 G HA2 -0.314 3.646 3.960 0.001 0.000 0.251 70 G HA3 -0.314 3.646 3.960 0.001 0.000 0.251 70 G C 0.460 175.360 174.900 -0.001 0.000 0.998 70 G CA 0.247 45.348 45.100 0.003 0.000 0.621 70 G HN 0.951 nan 8.290 nan 0.000 0.524 71 V N 2.745 122.657 119.914 -0.004 0.000 2.614 71 V HA 0.518 4.638 4.120 0.001 0.000 0.291 71 V C 0.792 176.874 176.094 -0.020 0.000 1.049 71 V CA 0.011 62.306 62.300 -0.008 0.000 1.038 71 V CB 1.428 33.248 31.823 -0.004 0.000 0.980 71 V HN 0.309 nan 8.190 nan 0.000 0.481 72 I N 5.129 125.687 120.570 -0.019 0.000 2.466 72 I HA 0.581 4.751 4.170 0.001 0.000 0.289 72 I C -0.343 175.750 176.117 -0.039 0.000 1.026 72 I CA -0.680 60.604 61.300 -0.027 0.000 1.078 72 I CB 1.969 39.966 38.000 -0.004 0.000 1.249 72 I HN 0.599 nan 8.210 nan 0.000 0.429 73 K N 5.061 125.422 120.400 -0.066 0.000 2.477 73 K HA 0.582 4.902 4.320 0.001 0.000 0.255 73 K C -1.159 175.358 176.600 -0.139 0.000 0.952 73 K CA -0.847 55.391 56.287 -0.081 0.000 0.826 73 K CB 3.292 35.758 32.500 -0.057 0.000 1.331 73 K HN 0.227 nan 8.250 nan 0.000 0.437 74 V N 3.284 123.085 119.914 -0.188 0.000 2.432 74 V HA 0.327 4.448 4.120 0.001 0.000 0.275 74 V C 0.069 176.079 176.094 -0.140 0.000 1.043 74 V CA -0.603 61.526 62.300 -0.286 0.000 0.925 74 V CB 0.588 32.182 31.823 -0.382 0.000 0.985 74 V HN 0.475 nan 8.190 nan 0.000 0.466 75 L N 4.252 125.428 121.223 -0.080 0.000 2.346 75 L HA 0.676 5.016 4.340 0.001 0.000 0.274 75 L C 0.142 177.023 176.870 0.018 0.000 1.007 75 L CA -0.127 54.704 54.840 -0.015 0.000 0.818 75 L CB 2.172 44.246 42.059 0.026 0.000 1.284 75 L HN 0.681 nan 8.230 nan 0.000 0.424 76 T N 0.825 115.369 114.554 -0.016 0.000 2.807 76 T HA 0.675 5.025 4.350 0.001 0.000 0.277 76 T C -0.327 174.330 174.700 -0.072 0.000 1.006 76 T CA -0.251 61.842 62.100 -0.011 0.000 1.006 76 T CB 1.628 70.482 68.868 -0.023 0.000 1.274 76 T HN 0.683 nan 8.240 nan 0.000 0.569 77 A N -0.071 122.708 122.820 -0.068 0.000 2.584 77 A HA 0.448 4.769 4.320 0.001 0.000 0.239 77 A C 1.543 179.033 177.584 -0.156 0.000 1.043 77 A CA 0.945 52.904 52.037 -0.129 0.000 0.756 77 A CB -1.404 17.568 19.000 -0.046 0.000 0.963 77 A HN 2.026 nan 8.150 nan 0.000 0.511 78 G N 2.088 110.689 108.800 -0.331 0.000 2.195 78 G HA2 -0.175 3.785 3.960 0.001 0.000 0.246 78 G HA3 -0.175 3.785 3.960 0.001 0.000 0.246 78 G C -0.077 174.727 174.900 -0.160 0.000 0.984 78 G CA 0.349 45.367 45.100 -0.138 0.000 0.633 78 G HN 0.823 nan 8.290 nan 0.000 0.525 79 D N 0.528 120.754 120.400 -0.289 0.000 2.332 79 D HA 0.715 5.356 4.640 0.001 0.000 0.252 79 D C 0.612 176.807 176.300 -0.175 0.000 1.050 79 D CA 0.687 54.603 54.000 -0.139 0.000 0.970 79 D CB 1.652 42.405 40.800 -0.079 0.000 1.141 79 D HN 0.647 nan 8.370 nan 0.000 0.485 80 S N -0.673 115.014 115.700 -0.022 0.000 2.607 80 S HA 0.818 5.288 4.470 0.001 0.000 0.273 80 S C -1.004 173.659 174.600 0.106 0.000 1.148 80 S CA -0.966 57.218 58.200 -0.028 0.000 0.833 80 S CB 1.333 64.545 63.200 0.019 0.000 1.130 80 S HN 0.400 nan 8.310 nan 0.000 0.470 81 F N -0.981 118.953 119.950 -0.027 0.000 2.629 81 F HA 0.911 5.438 4.527 0.001 0.000 0.316 81 F C -1.365 174.488 175.800 0.088 0.000 1.081 81 F CA -1.673 56.338 58.000 0.018 0.000 0.954 81 F CB 1.095 40.081 39.000 -0.022 0.000 1.337 81 F HN 0.647 nan 8.300 nan 0.000 0.474 82 F N 2.188 122.214 119.950 0.126 0.000 2.518 82 F HA 0.758 5.286 4.527 0.000 0.000 0.323 82 F C -1.830 174.029 175.800 0.099 0.000 1.129 82 F CA -1.785 56.234 58.000 0.032 0.000 0.920 82 F CB 1.793 40.796 39.000 0.006 0.000 1.160 82 F HN 0.418 nan 8.300 nan 0.000 0.440 83 V N 8.068 127.760 119.914 -0.370 0.000 2.313 83 V HA 0.390 4.510 4.120 0.001 0.000 0.278 83 V C -2.185 173.525 176.094 -0.640 0.000 1.017 83 V CA -1.882 60.135 62.300 -0.472 0.000 0.823 83 V CB 0.912 32.561 31.823 -0.290 0.000 1.010 83 V HN 0.643 nan 8.190 nan 0.000 0.443 84 P HA 0.198 nan 4.420 nan 0.000 0.271 84 P C -2.650 174.579 177.300 -0.118 0.000 1.233 84 P CA -1.301 61.562 63.100 -0.396 0.000 0.789 84 P CB -0.236 31.305 31.700 -0.265 0.000 0.951 85 P HA -0.033 nan 4.420 nan 0.000 0.262 85 P C -0.368 176.900 177.300 -0.053 0.000 1.182 85 P CA 0.836 63.875 63.100 -0.102 0.000 0.761 85 P CB -0.344 31.286 31.700 -0.117 0.000 0.795 86 H N -1.761 117.346 119.070 0.061 0.000 3.415 86 H HA -0.143 4.413 4.556 0.000 0.000 0.213 86 H C -0.083 175.251 175.328 0.010 0.000 1.091 86 H CA 0.012 56.078 56.048 0.029 0.000 1.182 86 H CB -2.097 27.677 29.762 0.021 0.000 1.160 86 H HN 0.132 nan 8.280 nan 0.000 0.319 87 V N 1.920 121.883 119.914 0.080 0.000 2.614 87 V HA 0.047 4.167 4.120 0.001 0.000 0.291 87 V C 0.877 177.040 176.094 0.115 0.000 1.049 87 V CA -0.197 62.138 62.300 0.059 0.000 1.038 87 V CB 1.064 32.878 31.823 -0.016 0.000 0.980 87 V HN 0.201 nan 8.190 nan 0.000 0.481 88 D N 4.290 124.733 120.400 0.072 0.000 2.455 88 D HA 0.247 4.888 4.640 0.001 0.000 0.241 88 D C 0.046 176.413 176.300 0.112 0.000 1.138 88 D CA 0.635 54.662 54.000 0.045 0.000 0.877 88 D CB 0.269 41.075 40.800 0.010 0.000 1.187 88 D HN 0.858 nan 8.370 nan 0.000 0.451 89 H N -0.891 118.181 119.070 0.005 0.000 3.042 89 H HA 0.695 5.251 4.556 0.000 0.000 0.346 89 H C -0.807 174.544 175.328 0.038 0.000 1.294 89 H CA -1.163 54.886 56.048 0.002 0.000 1.141 89 H CB 1.072 30.842 29.762 0.014 0.000 1.872 89 H HN 0.430 nan 8.280 nan 0.000 0.541 90 G N -0.467 108.372 108.800 0.066 0.000 2.690 90 G HA2 0.683 4.644 3.960 0.001 0.000 0.293 90 G HA3 0.683 4.644 3.960 0.001 0.000 0.293 90 G C -1.779 173.145 174.900 0.041 0.000 1.399 90 G CA -0.396 44.731 45.100 0.044 0.000 0.890 90 G HN 0.849 nan 8.290 nan 0.000 0.485 91 A N 0.070 122.948 122.820 0.097 0.000 2.459 91 A HA 0.775 5.096 4.320 0.001 0.000 0.296 91 A C -1.362 176.324 177.584 0.170 0.000 1.039 91 A CA -0.516 51.596 52.037 0.125 0.000 0.698 91 A CB 2.021 21.143 19.000 0.204 0.000 1.261 91 A HN 1.305 nan 8.150 nan 0.000 0.405 92 V N 0.971 120.949 119.914 0.106 0.000 2.656 92 V HA 0.531 4.651 4.120 0.001 0.000 0.307 92 V C -0.708 175.318 176.094 -0.113 0.000 1.051 92 V CA -0.483 61.832 62.300 0.026 0.000 0.893 92 V CB 1.801 33.586 31.823 -0.063 0.000 0.999 92 V HN 1.090 nan 8.190 nan 0.000 0.426 93 C N 7.851 127.030 119.300 -0.202 0.000 2.521 93 C HA 0.505 4.965 4.460 0.001 0.000 0.291 93 C C -1.319 173.525 174.990 -0.244 0.000 1.074 93 C CA -1.454 57.264 59.018 -0.501 0.000 1.495 93 C CB 0.780 27.955 27.740 -0.943 0.000 1.862 93 C HN 0.795 nan 8.230 nan 0.000 0.418 94 P HA -0.087 nan 4.420 nan 0.000 0.217 94 P C 1.583 178.826 177.300 -0.094 0.000 1.151 94 P CA 1.977 65.002 63.100 -0.126 0.000 0.828 94 P CB 0.016 31.645 31.700 -0.119 0.000 0.788 95 T N -4.831 109.654 114.554 -0.115 0.000 3.067 95 T HA 0.368 4.718 4.350 0.001 0.000 0.261 95 T C 0.988 175.652 174.700 -0.061 0.000 1.110 95 T CA 0.357 62.411 62.100 -0.076 0.000 1.113 95 T CB -0.929 67.895 68.868 -0.074 0.000 0.917 95 T HN 0.318 nan 8.240 nan 0.000 0.499 96 G N -0.758 107.986 108.800 -0.094 0.000 2.712 96 G HA2 0.441 4.401 3.960 0.001 0.000 0.686 96 G HA3 0.441 4.401 3.960 0.001 0.000 0.686 96 G C -0.139 174.736 174.900 -0.041 0.000 1.321 96 G CA -0.718 44.377 45.100 -0.009 0.000 0.813 96 G HN 1.629 nan 8.290 nan 0.000 0.599 97 G N -1.019 107.839 108.800 0.096 0.000 2.317 97 G HA2 0.643 4.603 3.960 0.001 0.000 0.293 97 G HA3 0.643 4.603 3.960 0.001 0.000 0.293 97 G C -1.518 173.565 174.900 0.304 0.000 1.287 97 G CA -0.132 45.056 45.100 0.146 0.000 0.850 97 G HN 1.482 nan 8.290 nan 0.000 0.515 98 I N 0.240 120.968 120.570 0.263 0.000 2.607 98 I HA 0.511 4.681 4.170 0.001 0.000 0.290 98 I C -0.649 175.418 176.117 -0.084 0.000 1.129 98 I CA -0.608 60.718 61.300 0.042 0.000 1.042 98 I CB 2.311 40.203 38.000 -0.179 0.000 1.242 98 I HN 0.320 nan 8.210 nan 0.000 0.421 99 L N 5.767 126.908 121.223 -0.137 0.000 2.342 99 L HA 0.591 4.932 4.340 0.001 0.000 0.271 99 L C -0.718 176.043 176.870 -0.182 0.000 1.008 99 L CA -0.952 53.728 54.840 -0.266 0.000 0.818 99 L CB 2.348 44.243 42.059 -0.273 0.000 1.296 99 L HN 0.392 nan 8.230 nan 0.000 0.427 100 I N 2.028 122.503 120.570 -0.158 0.000 2.307 100 I HA 0.225 4.395 4.170 0.001 0.000 0.289 100 I C -0.875 175.127 176.117 -0.192 0.000 1.021 100 I CA -0.416 60.806 61.300 -0.131 0.000 1.224 100 I CB 1.231 39.187 38.000 -0.073 0.000 1.376 100 I HN 0.423 nan 8.210 nan 0.000 0.470 101 D N 4.898 125.192 120.400 -0.176 0.000 2.274 101 D HA 0.333 4.973 4.640 0.001 0.000 0.239 101 D C 0.396 176.428 176.300 -0.447 0.000 1.104 101 D CA 0.082 53.883 54.000 -0.332 0.000 0.840 101 D CB 1.984 42.708 40.800 -0.126 0.000 1.100 101 D HN 0.549 nan 8.370 nan 0.000 0.477 102 T N -0.458 113.714 114.554 -0.636 0.000 2.863 102 T HA 0.734 5.084 4.350 0.001 0.000 0.285 102 T C -0.720 173.547 174.700 -0.722 0.000 1.009 102 T CA -0.737 61.069 62.100 -0.491 0.000 0.989 102 T CB 0.621 69.342 68.868 -0.245 0.000 1.004 102 T HN 0.072 nan 8.240 nan 0.000 0.455 103 F N 1.173 121.121 119.950 -0.004 0.000 2.540 103 F HA 0.659 5.186 4.527 0.000 0.000 0.317 103 F C 0.504 176.316 175.800 0.021 0.000 1.104 103 F CA -0.960 57.038 58.000 -0.003 0.000 0.913 103 F CB 2.526 41.466 39.000 -0.099 0.000 1.170 103 F HN 0.649 nan 8.300 nan 0.000 0.450 104 S N 4.580 120.408 115.700 0.215 0.000 2.437 104 S HA 0.558 5.028 4.470 0.001 0.000 0.305 104 S C -2.453 172.245 174.600 0.164 0.000 1.109 104 S CA -1.801 56.484 58.200 0.142 0.000 1.099 104 S CB 0.732 63.977 63.200 0.074 0.000 1.004 104 S HN 0.273 nan 8.310 nan 0.000 0.475 105 P HA 0.007 nan 4.420 nan 0.000 0.272 105 P C -0.356 177.075 177.300 0.218 0.000 1.225 105 P CA -0.090 63.087 63.100 0.128 0.000 0.800 105 P CB 0.166 31.885 31.700 0.031 0.000 0.894 106 A N 2.100 125.001 122.820 0.134 0.000 2.448 106 A HA 0.090 4.411 4.320 0.001 0.000 0.239 106 A C 0.649 178.194 177.584 -0.066 0.000 1.080 106 A CA -0.049 52.028 52.037 0.066 0.000 0.779 106 A CB -0.142 18.914 19.000 0.094 0.000 1.026 106 A HN 0.359 nan 8.150 nan 0.000 0.499 107 R N 1.200 121.430 120.500 -0.451 0.000 2.220 107 R HA 0.073 4.414 4.340 0.001 0.000 0.340 107 R C 0.763 176.734 176.300 -0.548 0.000 1.076 107 R CA 0.050 55.631 56.100 -0.866 0.000 0.920 107 R CB 0.579 29.806 30.300 -1.787 0.000 1.062 107 R HN 1.018 nan 8.270 nan 0.000 0.469 108 E N 2.486 122.523 120.200 -0.272 0.000 2.265 108 E HA -0.196 4.154 4.350 0.001 0.000 0.196 108 E C 0.296 176.787 176.600 -0.182 0.000 0.996 108 E CA 1.510 57.812 56.400 -0.163 0.000 0.832 108 E CB 0.334 29.997 29.700 -0.060 0.000 0.756 108 E HN 0.484 nan 8.360 nan 0.000 0.491 109 D N 0.039 120.271 120.400 -0.281 0.000 2.309 109 D HA -0.182 4.459 4.640 0.001 0.000 0.212 109 D C 0.999 177.351 176.300 0.086 0.000 0.968 109 D CA 0.587 54.516 54.000 -0.120 0.000 0.882 109 D CB -0.265 40.461 40.800 -0.122 0.000 0.918 109 D HN 0.309 nan 8.370 nan 0.000 0.503 110 F N 0.328 120.174 119.950 -0.173 0.000 2.749 110 F HA 0.139 4.666 4.527 0.000 0.000 0.300 110 F C 1.857 177.542 175.800 -0.192 0.000 1.103 110 F CA -0.462 57.434 58.000 -0.173 0.000 1.342 110 F CB 0.074 38.951 39.000 -0.205 0.000 1.098 110 F HN -0.166 nan 8.300 nan 0.000 0.586 111 V N -0.622 119.266 119.914 -0.043 0.000 3.483 111 V HA 0.056 4.177 4.120 0.001 0.000 0.301 111 V C 0.586 176.658 176.094 -0.036 0.000 1.389 111 V CA -0.347 61.865 62.300 -0.147 0.000 1.101 111 V CB -0.922 30.713 31.823 -0.314 0.000 0.971 111 V HN 0.073 nan 8.190 nan 0.000 0.434 112 E N 0.000 120.199 120.200 -0.002 0.000 2.725 112 E HA 0.000 4.350 4.350 0.001 0.000 0.291 112 E CA 0.000 56.410 56.400 0.017 0.000 0.976 112 E CB 0.000 29.712 29.700 0.021 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440