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 3bn8_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHXSEAKEL IKKXCDLQNS NEEIQKEXAG WSGVVQYKLD GYYFYVEYKS DATA SEQUENCE DGTCEFKEGV HSSPTFTVVA PPDFWLAVLK GQEDPVSGFX XGKYRIEGNI DATA SEQUENCE XEAQRLAGVI KKFQGK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.461 175.328 0.222 0.000 0.993 -2 H CA 0.000 56.124 56.048 0.127 0.000 1.023 -2 H CB 0.000 29.807 29.762 0.075 0.000 1.292 -1 H N 5.506 124.517 119.070 -0.098 0.000 2.722 -1 H HA 0.276 4.831 4.556 -0.002 0.000 0.328 -1 H C -0.809 174.390 175.328 -0.215 0.000 1.067 -1 H CA 1.203 57.163 56.048 -0.146 0.000 1.447 -1 H CB 0.501 30.238 29.762 -0.042 0.000 1.469 -1 H HN 0.925 nan 8.280 nan 0.000 0.544 3 E N 1.905 121.777 120.200 -0.547 0.000 2.150 3 E HA 0.015 4.364 4.350 -0.002 0.000 0.193 3 E C 2.091 178.518 176.600 -0.289 0.000 0.985 3 E CA 1.248 57.370 56.400 -0.464 0.000 0.814 3 E CB -0.240 29.084 29.700 -0.626 0.000 0.752 3 E HN 0.711 nan 8.360 nan 0.000 0.466 4 A N 1.567 124.250 122.820 -0.228 0.000 1.877 4 A HA -0.226 4.093 4.320 -0.002 0.000 0.216 4 A C 2.088 179.596 177.584 -0.125 0.000 1.186 4 A CA 1.728 53.709 52.037 -0.093 0.000 0.620 4 A CB -0.478 18.562 19.000 0.067 0.000 0.822 4 A HN 0.161 nan 8.150 nan 0.000 0.443 5 K N -0.094 120.147 120.400 -0.265 0.000 2.063 5 K HA -0.225 4.094 4.320 -0.002 0.000 0.208 5 K C 1.870 178.174 176.600 -0.494 0.000 1.048 5 K CA 1.877 57.821 56.287 -0.572 0.000 0.928 5 K CB -0.209 31.755 32.500 -0.893 0.000 0.713 5 K HN 0.642 nan 8.250 nan 0.000 0.442 6 E N 0.388 120.350 120.200 -0.396 0.000 2.110 6 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 6 E C 1.951 178.377 176.600 -0.290 0.000 0.988 6 E CA 0.900 57.093 56.400 -0.345 0.000 0.804 6 E CB -0.054 29.511 29.700 -0.226 0.000 0.745 6 E HN 0.170 nan 8.360 nan 0.000 0.458 7 L N 0.947 122.040 121.223 -0.218 0.000 2.093 7 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 7 L C 1.968 178.759 176.870 -0.131 0.000 1.085 7 L CA 1.385 56.131 54.840 -0.157 0.000 0.755 7 L CB -0.225 41.759 42.059 -0.126 0.000 0.904 7 L HN 0.124 nan 8.230 nan 0.000 0.435 8 I N -0.649 119.857 120.570 -0.107 0.000 2.179 8 I HA -0.346 3.823 4.170 -0.002 0.000 0.242 8 I C 2.545 178.612 176.117 -0.083 0.000 1.088 8 I CA 1.432 62.739 61.300 0.012 0.000 1.357 8 I CB -0.357 37.736 38.000 0.156 0.000 1.051 8 I HN 0.267 nan 8.210 nan 0.000 0.409 9 K N 0.990 121.124 120.400 -0.444 0.000 2.032 9 K HA -0.147 4.172 4.320 -0.002 0.000 0.209 9 K C 1.294 177.678 176.600 -0.360 0.000 1.048 9 K CA 1.101 56.920 56.287 -0.779 0.000 0.927 9 K CB 0.097 31.858 32.500 -1.233 0.000 0.712 9 K HN 0.007 nan 8.250 nan 0.000 0.441 13 D N 1.465 121.846 120.400 -0.031 0.000 2.097 13 D HA -0.132 4.507 4.640 -0.002 0.000 0.195 13 D C 2.147 178.440 176.300 -0.012 0.000 0.989 13 D CA 1.637 55.617 54.000 -0.032 0.000 0.827 13 D CB -0.589 40.174 40.800 -0.063 0.000 0.966 13 D HN 0.377 nan 8.370 nan 0.000 0.456 14 L N 0.489 121.706 121.223 -0.010 0.000 2.017 14 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 14 L C 2.594 179.478 176.870 0.024 0.000 1.073 14 L CA 2.348 57.190 54.840 0.002 0.000 0.745 14 L CB -1.149 40.909 42.059 -0.001 0.000 0.894 14 L HN 0.216 nan 8.230 nan 0.000 0.432 15 Q N -0.519 119.307 119.800 0.044 0.000 2.045 15 Q HA -0.289 4.050 4.340 -0.002 0.000 0.206 15 Q C 1.940 177.974 176.000 0.056 0.000 0.991 15 Q CA 2.578 58.422 55.803 0.069 0.000 0.851 15 Q CB -0.322 28.484 28.738 0.114 0.000 0.911 15 Q HN 0.689 nan 8.270 nan 0.000 0.418 16 N N -0.330 118.396 118.700 0.044 0.000 2.573 16 N HA -0.084 4.655 4.740 -0.002 0.000 0.187 16 N C 1.066 176.590 175.510 0.023 0.000 1.107 16 N CA 1.237 54.307 53.050 0.034 0.000 0.918 16 N CB -0.015 38.486 38.487 0.023 0.000 0.966 16 N HN 0.436 nan 8.380 nan 0.000 0.448 17 S N -0.686 115.025 115.700 0.019 0.000 2.523 17 S HA 0.099 4.568 4.470 -0.002 0.000 0.217 17 S C 0.585 175.194 174.600 0.015 0.000 0.996 17 S CA -0.404 57.803 58.200 0.011 0.000 0.921 17 S CB 0.305 63.506 63.200 0.002 0.000 0.829 17 S HN 0.059 nan 8.310 nan 0.000 0.495 18 N N 1.090 119.803 118.700 0.022 0.000 2.518 18 N HA 0.395 5.134 4.740 -0.002 0.000 0.254 18 N C 0.800 176.327 175.510 0.029 0.000 0.979 18 N CA 0.690 53.754 53.050 0.023 0.000 0.930 18 N CB 1.453 39.954 38.487 0.023 0.000 1.152 18 N HN 0.255 nan 8.380 nan 0.000 0.505 19 E N 2.598 122.812 120.200 0.024 0.000 2.118 19 E HA -0.241 4.108 4.350 -0.002 0.000 0.195 19 E C 1.411 178.028 176.600 0.028 0.000 0.992 19 E CA 1.746 58.161 56.400 0.026 0.000 0.804 19 E CB -0.370 29.341 29.700 0.020 0.000 0.741 19 E HN 0.788 nan 8.360 nan 0.000 0.458 20 E N -0.039 120.176 120.200 0.025 0.000 2.072 20 E HA -0.012 4.337 4.350 -0.002 0.000 0.190 20 E C 1.913 178.532 176.600 0.032 0.000 0.982 20 E CA 1.074 57.489 56.400 0.025 0.000 0.803 20 E CB -0.293 29.418 29.700 0.018 0.000 0.755 20 E HN 0.606 nan 8.360 nan 0.000 0.453 21 I N 0.551 121.143 120.570 0.038 0.000 2.226 21 I HA -0.295 3.874 4.170 -0.002 0.000 0.245 21 I C 2.498 178.654 176.117 0.066 0.000 1.100 21 I CA 1.281 62.611 61.300 0.050 0.000 1.374 21 I CB -0.267 37.768 38.000 0.057 0.000 1.057 21 I HN 0.191 nan 8.210 nan 0.000 0.413 22 Q N 0.534 120.374 119.800 0.066 0.000 2.061 22 Q HA -0.294 4.045 4.340 -0.002 0.000 0.204 22 Q C 2.228 178.270 176.000 0.071 0.000 0.984 22 Q CA 1.858 57.708 55.803 0.077 0.000 0.846 22 Q CB -0.212 28.564 28.738 0.064 0.000 0.902 22 Q HN 0.373 nan 8.270 nan 0.000 0.421 23 K N 1.046 121.478 120.400 0.053 0.000 2.057 23 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 23 K C 0.321 176.950 176.600 0.048 0.000 1.049 23 K CA 0.841 57.156 56.287 0.047 0.000 0.931 23 K CB 0.152 32.673 32.500 0.034 0.000 0.714 23 K HN 0.173 nan 8.250 nan 0.000 0.440 27 G N -1.551 107.333 108.800 0.141 0.000 2.179 27 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.220 27 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.220 27 G C -0.207 174.832 174.900 0.233 0.000 0.990 27 G CA 0.721 45.908 45.100 0.145 0.000 0.646 27 G HN 2.130 nan 8.290 nan 0.000 0.517 28 W N 1.627 122.947 121.300 0.034 0.000 2.998 28 W HA 0.681 5.340 4.660 -0.002 0.000 0.335 28 W C 0.007 176.561 176.519 0.059 0.000 1.110 28 W CA -0.289 57.075 57.345 0.033 0.000 1.230 28 W CB 1.845 31.312 29.460 0.011 0.000 1.405 28 W HN 0.701 nan 8.180 nan 0.000 0.493 29 S N 4.018 119.250 115.700 -0.781 0.000 2.542 29 S HA 0.997 5.466 4.470 -0.002 0.000 0.293 29 S C -0.496 173.317 174.600 -1.312 0.000 1.089 29 S CA -0.160 57.606 58.200 -0.723 0.000 0.961 29 S CB 2.052 65.050 63.200 -0.336 0.000 1.062 29 S HN 1.369 nan 8.310 nan 0.000 0.483 30 G N 0.116 108.378 108.800 -0.898 0.000 2.320 30 G HA2 0.504 4.463 3.960 -0.002 0.000 0.296 30 G HA3 0.504 4.463 3.960 -0.002 0.000 0.296 30 G C -2.130 172.613 174.900 -0.262 0.000 1.306 30 G CA -0.330 44.318 45.100 -0.754 0.000 0.836 30 G HN 1.328 nan 8.290 nan 0.000 0.517 31 V N -0.076 119.720 119.914 -0.196 0.000 2.623 31 V HA 0.575 4.694 4.120 -0.002 0.000 0.304 31 V C -0.404 175.545 176.094 -0.242 0.000 1.054 31 V CA -0.696 61.489 62.300 -0.191 0.000 0.882 31 V CB 1.688 33.183 31.823 -0.546 0.000 1.002 31 V HN 0.761 nan 8.190 nan 0.000 0.424 32 V N 4.239 124.052 119.914 -0.168 0.000 2.347 32 V HA 0.455 4.574 4.120 -0.002 0.000 0.280 32 V C -0.086 175.720 176.094 -0.480 0.000 1.021 32 V CA -0.525 61.460 62.300 -0.525 0.000 0.847 32 V CB 1.521 33.060 31.823 -0.473 0.000 0.990 32 V HN 0.943 nan 8.190 nan 0.000 0.444 33 Q N 4.201 123.673 119.800 -0.546 0.000 2.257 33 Q HA 0.471 4.810 4.340 -0.002 0.000 0.255 33 Q C -1.692 173.947 176.000 -0.601 0.000 0.920 33 Q CA -0.099 55.475 55.803 -0.383 0.000 0.927 33 Q CB 1.147 29.726 28.738 -0.264 0.000 1.229 33 Q HN 0.616 nan 8.270 nan 0.000 0.433 34 Y N 1.993 122.047 120.300 -0.410 0.000 2.409 34 Y HA 0.499 5.048 4.550 -0.001 0.000 0.339 34 Y C -0.402 175.285 175.900 -0.355 0.000 1.033 34 Y CA -0.684 57.088 58.100 -0.548 0.000 1.094 34 Y CB 2.009 39.815 38.460 -1.089 0.000 1.210 34 Y HN 0.421 nan 8.280 nan 0.000 0.456 35 K N 4.934 125.341 120.400 0.011 0.000 2.621 35 K HA 0.444 4.763 4.320 -0.002 0.000 0.233 35 K C -1.599 175.097 176.600 0.160 0.000 0.972 35 K CA -0.336 56.073 56.287 0.203 0.000 0.988 35 K CB 1.118 33.781 32.500 0.271 0.000 1.187 35 K HN 0.566 nan 8.250 nan 0.000 0.471 36 L N 2.958 124.297 121.223 0.192 0.000 2.335 36 L HA 0.244 4.583 4.340 -0.002 0.000 0.268 36 L C -0.621 176.383 176.870 0.224 0.000 1.037 36 L CA -0.746 54.236 54.840 0.238 0.000 0.895 36 L CB 0.597 42.850 42.059 0.324 0.000 1.266 36 L HN 0.577 nan 8.230 nan 0.000 0.439 37 D N 3.581 124.069 120.400 0.146 0.000 2.755 37 D HA -0.190 4.449 4.640 -0.002 0.000 0.227 37 D C 1.222 177.461 176.300 -0.101 0.000 1.211 37 D CA 1.752 55.792 54.000 0.066 0.000 0.663 37 D CB -0.508 40.349 40.800 0.096 0.000 0.983 37 D HN 1.030 nan 8.370 nan 0.000 0.407 38 G N -1.124 107.541 108.800 -0.226 0.000 2.258 38 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.233 38 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.233 38 G C 0.101 174.401 174.900 -1.000 0.000 1.006 38 G CA -0.057 44.693 45.100 -0.584 0.000 0.620 38 G HN 0.400 nan 8.290 nan 0.000 0.511 39 Y N 0.979 121.012 120.300 -0.444 0.000 2.436 39 Y HA 0.602 5.151 4.550 -0.002 0.000 0.343 39 Y C -0.047 175.787 175.900 -0.110 0.000 1.008 39 Y CA -0.614 57.373 58.100 -0.188 0.000 1.241 39 Y CB 0.394 38.937 38.460 0.137 0.000 1.153 39 Y HN 0.181 nan 8.280 nan 0.000 0.521 40 Y N 5.442 125.997 120.300 0.426 0.000 2.328 40 Y HA 0.547 5.096 4.550 -0.001 0.000 0.333 40 Y C -0.548 175.554 175.900 0.337 0.000 0.958 40 Y CA -2.007 56.235 58.100 0.237 0.000 1.167 40 Y CB 0.620 39.169 38.460 0.148 0.000 1.151 40 Y HN 0.475 nan 8.280 nan 0.000 0.470 41 F N 1.221 121.333 119.950 0.269 0.000 2.741 41 F HA 0.782 5.308 4.527 -0.001 0.000 0.311 41 F C -1.966 173.908 175.800 0.123 0.000 1.149 41 F CA -2.130 55.891 58.000 0.034 0.000 0.930 41 F CB 1.294 40.180 39.000 -0.190 0.000 1.312 41 F HN 0.272 nan 8.300 nan 0.000 0.450 42 Y N -0.707 119.515 120.300 -0.131 0.000 2.588 42 Y HA 0.858 5.407 4.550 -0.001 0.000 0.343 42 Y C -2.061 173.760 175.900 -0.132 0.000 1.065 42 Y CA -2.109 55.919 58.100 -0.119 0.000 1.038 42 Y CB 1.425 39.812 38.460 -0.123 0.000 1.297 42 Y HN 0.581 nan 8.280 nan 0.000 0.467 43 V N 2.172 122.129 119.914 0.073 0.000 2.409 43 V HA 0.323 4.442 4.120 -0.002 0.000 0.291 43 V C -0.648 175.351 176.094 -0.158 0.000 1.020 43 V CA -0.899 61.342 62.300 -0.098 0.000 0.848 43 V CB 1.251 33.035 31.823 -0.066 0.000 0.990 43 V HN 0.807 nan 8.190 nan 0.000 0.430 44 E N 4.174 124.279 120.200 -0.159 0.000 2.194 44 E HA 0.374 4.723 4.350 -0.002 0.000 0.284 44 E C -1.475 174.984 176.600 -0.234 0.000 1.035 44 E CA -0.317 56.024 56.400 -0.098 0.000 0.836 44 E CB 1.046 30.750 29.700 0.006 0.000 1.070 44 E HN 0.598 nan 8.360 nan 0.000 0.401 45 Y N 2.253 122.559 120.300 0.011 0.000 2.326 45 Y HA 0.257 4.806 4.550 -0.002 0.000 0.337 45 Y C 0.379 176.252 175.900 -0.045 0.000 1.023 45 Y CA -0.557 57.575 58.100 0.053 0.000 1.143 45 Y CB 1.078 39.665 38.460 0.213 0.000 1.183 45 Y HN 0.198 nan 8.280 nan 0.000 0.485 46 K N 0.535 121.013 120.400 0.130 0.000 2.156 46 K HA 0.274 4.593 4.320 -0.002 0.000 0.254 46 K C 0.732 177.384 176.600 0.085 0.000 0.950 46 K CA -0.469 55.850 56.287 0.053 0.000 0.849 46 K CB 1.606 34.129 32.500 0.038 0.000 1.100 46 K HN 0.704 nan 8.250 nan 0.000 0.434 47 S N 0.064 115.788 115.700 0.039 0.000 2.507 47 S HA -0.135 4.334 4.470 -0.002 0.000 0.235 47 S C 1.017 175.664 174.600 0.077 0.000 0.988 47 S CA 1.208 59.446 58.200 0.063 0.000 0.944 47 S CB -0.380 62.836 63.200 0.026 0.000 0.762 47 S HN 0.752 nan 8.310 nan 0.000 0.526 48 D N 0.724 121.164 120.400 0.067 0.000 2.336 48 D HA 0.202 4.841 4.640 -0.002 0.000 0.229 48 D C 1.395 177.745 176.300 0.084 0.000 1.061 48 D CA 0.538 54.576 54.000 0.064 0.000 0.875 48 D CB -0.916 39.912 40.800 0.047 0.000 0.904 48 D HN 0.546 nan 8.370 nan 0.000 0.525 49 G N 0.135 109.007 108.800 0.119 0.000 2.162 49 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.260 49 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.260 49 G C 0.508 175.496 174.900 0.146 0.000 0.976 49 G CA 0.791 45.980 45.100 0.147 0.000 0.655 49 G HN 0.810 nan 8.290 nan 0.000 0.533 50 T N -1.938 112.685 114.554 0.116 0.000 2.881 50 T HA 0.735 5.084 4.350 -0.002 0.000 0.278 50 T C 0.738 175.492 174.700 0.089 0.000 0.982 50 T CA 0.117 62.272 62.100 0.092 0.000 0.989 50 T CB 2.300 71.201 68.868 0.055 0.000 1.058 50 T HN 1.713 nan 8.240 nan 0.000 0.529 51 C N -1.010 118.310 119.300 0.032 0.000 3.340 51 C HA 0.939 5.398 4.460 -0.002 0.000 0.333 51 C C -0.896 174.059 174.990 -0.058 0.000 1.464 51 C CA -0.726 58.250 59.018 -0.070 0.000 1.337 51 C CB 1.038 28.661 27.740 -0.196 0.000 1.740 51 C HN 1.084 nan 8.230 nan 0.000 0.450 52 E N -0.330 119.810 120.200 -0.100 0.000 2.291 52 E HA 0.521 4.870 4.350 -0.002 0.000 0.276 52 E C -1.955 174.619 176.600 -0.043 0.000 0.896 52 E CA -0.351 56.026 56.400 -0.038 0.000 0.774 52 E CB 1.769 31.448 29.700 -0.034 0.000 1.227 52 E HN 0.786 nan 8.360 nan 0.000 0.413 53 F N 4.147 124.025 119.950 -0.119 0.000 2.420 53 F HA 0.560 5.086 4.527 -0.001 0.000 0.352 53 F C 0.218 175.917 175.800 -0.168 0.000 1.108 53 F CA -0.073 57.862 58.000 -0.109 0.000 1.162 53 F CB 0.519 39.474 39.000 -0.076 0.000 1.118 53 F HN 0.267 nan 8.300 nan 0.000 0.510 54 K N 5.399 125.369 120.400 -0.716 0.000 2.422 54 K HA 0.270 4.589 4.320 -0.002 0.000 0.251 54 K C -0.785 175.420 176.600 -0.658 0.000 0.933 54 K CA -0.915 54.958 56.287 -0.689 0.000 0.798 54 K CB 2.075 33.867 32.500 -1.179 0.000 1.238 54 K HN 0.553 nan 8.250 nan 0.000 0.428 55 E N 0.712 120.762 120.200 -0.250 0.000 2.343 55 E HA 0.404 4.753 4.350 -0.002 0.000 0.269 55 E C 0.815 177.474 176.600 0.099 0.000 1.047 55 E CA 0.230 56.624 56.400 -0.010 0.000 0.874 55 E CB 1.141 30.890 29.700 0.082 0.000 1.033 55 E HN 0.830 nan 8.360 nan 0.000 0.409 56 G N 1.071 110.020 108.800 0.248 0.000 2.481 56 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.230 56 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.230 56 G C -0.931 174.196 174.900 0.379 0.000 1.210 56 G CA -0.306 44.978 45.100 0.307 0.000 0.936 56 G HN 0.481 nan 8.290 nan 0.000 0.583 57 V N 1.323 121.396 119.914 0.265 0.000 2.569 57 V HA 0.512 4.631 4.120 -0.002 0.000 0.301 57 V C -0.089 175.904 176.094 -0.168 0.000 1.044 57 V CA -0.771 61.556 62.300 0.046 0.000 0.874 57 V CB 1.625 33.399 31.823 -0.083 0.000 1.002 57 V HN 0.938 nan 8.190 nan 0.000 0.424 58 H N 3.264 121.936 119.070 -0.664 0.000 2.646 58 H HA 0.158 4.713 4.556 -0.002 0.000 0.325 58 H C 1.308 176.411 175.328 -0.374 0.000 1.075 58 H CA 0.559 56.145 56.048 -0.771 0.000 1.421 58 H CB 1.951 31.002 29.762 -1.184 0.000 1.461 58 H HN 0.779 nan 8.280 nan 0.000 0.525 59 S N 2.263 117.712 115.700 -0.418 0.000 2.507 59 S HA -0.097 4.372 4.470 -0.002 0.000 0.235 59 S C 0.955 175.525 174.600 -0.051 0.000 0.988 59 S CA 0.579 58.660 58.200 -0.198 0.000 0.944 59 S CB 0.177 63.248 63.200 -0.214 0.000 0.762 59 S HN 0.410 nan 8.310 nan 0.000 0.526 60 S N 2.365 118.171 115.700 0.177 0.000 2.708 60 S HA 0.366 4.835 4.470 -0.002 0.000 0.141 60 S C -2.921 171.707 174.600 0.046 0.000 1.349 60 S CA -1.086 57.184 58.200 0.118 0.000 1.206 60 S CB 0.532 63.778 63.200 0.076 0.000 1.603 60 S HN 0.300 nan 8.310 nan 0.000 0.415 61 P HA 0.323 nan 4.420 nan 0.000 0.276 61 P C 0.868 178.084 177.300 -0.140 0.000 1.252 61 P CA -0.214 62.725 63.100 -0.268 0.000 0.802 61 P CB 0.616 32.143 31.700 -0.289 0.000 1.035 62 T N -0.016 114.451 114.554 -0.144 0.000 2.737 62 T HA 0.048 4.397 4.350 -0.002 0.000 0.265 62 T C 0.661 175.470 174.700 0.180 0.000 1.038 62 T CA 1.502 63.630 62.100 0.047 0.000 1.144 62 T CB -0.562 68.407 68.868 0.168 0.000 0.866 62 T HN 0.668 nan 8.240 nan 0.000 0.434 63 F N -1.074 118.849 119.950 -0.044 0.000 2.741 63 F HA 0.659 5.185 4.527 -0.002 0.000 0.313 63 F C -1.468 174.248 175.800 -0.139 0.000 1.153 63 F CA -1.353 56.602 58.000 -0.074 0.000 0.931 63 F CB 1.225 40.189 39.000 -0.060 0.000 1.335 63 F HN -0.387 nan 8.300 nan 0.000 0.460 64 T N 1.759 116.339 114.554 0.044 0.000 2.848 64 T HA 0.614 4.963 4.350 -0.002 0.000 0.285 64 T C -1.234 173.455 174.700 -0.018 0.000 0.995 64 T CA -0.657 61.377 62.100 -0.110 0.000 0.970 64 T CB 1.831 70.654 68.868 -0.075 0.000 0.976 64 T HN 0.603 nan 8.240 nan 0.000 0.441 65 V N 3.925 123.724 119.914 -0.192 0.000 2.350 65 V HA 0.407 4.526 4.120 -0.002 0.000 0.276 65 V C -0.231 175.816 176.094 -0.078 0.000 1.028 65 V CA -0.638 61.586 62.300 -0.126 0.000 0.860 65 V CB 1.449 33.036 31.823 -0.393 0.000 0.990 65 V HN 0.729 nan 8.190 nan 0.000 0.453 66 V N 4.850 124.805 119.914 0.069 0.000 2.313 66 V HA 0.871 4.990 4.120 -0.002 0.000 0.278 66 V C 0.255 176.456 176.094 0.178 0.000 1.017 66 V CA -0.211 62.151 62.300 0.103 0.000 0.823 66 V CB 1.027 32.914 31.823 0.107 0.000 1.010 66 V HN 0.989 nan 8.190 nan 0.000 0.443 67 A N 6.614 129.525 122.820 0.153 0.000 2.572 67 A HA 0.972 5.291 4.320 -0.002 0.000 0.295 67 A C -3.199 174.546 177.584 0.267 0.000 1.072 67 A CA -1.779 50.414 52.037 0.259 0.000 0.691 67 A CB 2.121 21.276 19.000 0.258 0.000 1.291 67 A HN 0.547 nan 8.150 nan 0.000 0.404 68 P HA 0.233 nan 4.420 nan 0.000 0.268 68 P C -1.994 175.507 177.300 0.335 0.000 1.204 68 P CA -0.960 62.308 63.100 0.281 0.000 0.768 68 P CB 0.421 32.276 31.700 0.259 0.000 0.842 69 P HA -0.171 nan 4.420 nan 0.000 0.216 69 P C 0.772 178.183 177.300 0.186 0.000 1.150 69 P CA 1.488 64.730 63.100 0.237 0.000 0.837 69 P CB 0.074 31.883 31.700 0.183 0.000 0.786 70 D N -1.585 118.925 120.400 0.183 0.000 2.144 70 D HA -0.118 4.521 4.640 -0.002 0.000 0.200 70 D C 1.631 178.020 176.300 0.148 0.000 0.978 70 D CA 0.790 54.871 54.000 0.134 0.000 0.833 70 D CB -0.906 40.003 40.800 0.181 0.000 0.961 70 D HN 0.101 nan 8.370 nan 0.000 0.470 71 F N -0.157 119.868 119.950 0.124 0.000 2.146 71 F HA -0.086 4.440 4.527 -0.002 0.000 0.298 71 F C 2.136 177.993 175.800 0.095 0.000 1.096 71 F CA 1.123 59.194 58.000 0.118 0.000 1.275 71 F CB -0.201 38.910 39.000 0.186 0.000 1.008 71 F HN 0.053 nan 8.300 nan 0.000 0.480 72 W N 0.291 121.565 121.300 -0.044 0.000 2.388 72 W HA -0.200 4.459 4.660 -0.002 0.000 0.294 72 W C 2.080 178.479 176.519 -0.201 0.000 1.212 72 W CA 1.088 58.340 57.345 -0.155 0.000 1.271 72 W CB -0.380 29.086 29.460 0.009 0.000 1.126 72 W HN 0.154 nan 8.180 nan 0.000 0.535 73 L N 1.683 122.838 121.223 -0.113 0.000 2.046 73 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 73 L C 2.536 179.235 176.870 -0.286 0.000 1.077 73 L CA 2.794 57.523 54.840 -0.185 0.000 0.747 73 L CB -1.155 40.822 42.059 -0.137 0.000 0.896 73 L HN -0.088 nan 8.230 nan 0.000 0.432 74 A N -1.377 121.256 122.820 -0.311 0.000 1.930 74 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 74 A C 2.267 179.579 177.584 -0.453 0.000 1.175 74 A CA 1.783 53.627 52.037 -0.322 0.000 0.627 74 A CB -1.022 17.816 19.000 -0.270 0.000 0.815 74 A HN 0.299 nan 8.150 nan 0.000 0.443 75 V N 0.146 119.621 119.914 -0.733 0.000 2.343 75 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 75 V C 2.542 178.264 176.094 -0.620 0.000 1.051 75 V CA 1.971 63.782 62.300 -0.814 0.000 1.036 75 V CB -0.700 30.291 31.823 -1.386 0.000 0.654 75 V HN 0.586 nan 8.190 nan 0.000 0.451 76 L N -0.581 120.278 121.223 -0.608 0.000 2.131 76 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 76 L C 2.177 178.904 176.870 -0.239 0.000 1.092 76 L CA 1.535 56.151 54.840 -0.373 0.000 0.759 76 L CB -0.447 41.445 42.059 -0.278 0.000 0.903 76 L HN 0.288 nan 8.230 nan 0.000 0.435 77 K N -0.279 119.981 120.400 -0.234 0.000 2.417 77 K HA 0.161 4.480 4.320 -0.002 0.000 0.196 77 K C 1.162 177.672 176.600 -0.149 0.000 1.023 77 K CA 0.508 56.697 56.287 -0.163 0.000 1.122 77 K CB 0.393 32.805 32.500 -0.147 0.000 0.850 77 K HN 0.331 nan 8.250 nan 0.000 0.521 78 G N 1.880 110.571 108.800 -0.180 0.000 2.155 78 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.257 78 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.257 78 G C 0.571 175.393 174.900 -0.129 0.000 0.983 78 G CA 0.460 45.473 45.100 -0.145 0.000 0.676 78 G HN 0.456 nan 8.290 nan 0.000 0.528 79 Q N -0.685 119.023 119.800 -0.152 0.000 2.444 79 Q HA 0.310 4.649 4.340 -0.002 0.000 0.206 79 Q C 0.711 176.641 176.000 -0.117 0.000 0.948 79 Q CA 1.030 56.764 55.803 -0.116 0.000 0.946 79 Q CB 0.470 29.142 28.738 -0.110 0.000 1.027 79 Q HN 0.597 nan 8.270 nan 0.000 0.513 80 E N 0.289 120.383 120.200 -0.177 0.000 2.352 80 E HA 0.133 4.482 4.350 -0.002 0.000 0.280 80 E C -2.032 174.482 176.600 -0.143 0.000 0.930 80 E CA -0.562 55.744 56.400 -0.156 0.000 0.765 80 E CB 1.483 30.973 29.700 -0.350 0.000 1.219 80 E HN -0.099 nan 8.360 nan 0.000 0.434 81 D N 4.109 124.509 120.400 -0.000 0.000 2.274 81 D HA 0.302 4.941 4.640 -0.002 0.000 0.239 81 D C -1.768 174.630 176.300 0.163 0.000 1.104 81 D CA -2.318 51.706 54.000 0.041 0.000 0.840 81 D CB 1.648 42.489 40.800 0.068 0.000 1.100 81 D HN 0.169 nan 8.370 nan 0.000 0.477 82 P HA -0.060 nan 4.420 nan 0.000 0.229 82 P C 1.244 178.848 177.300 0.507 0.000 1.160 82 P CA 0.239 63.560 63.100 0.368 0.000 0.777 82 P CB 0.534 32.353 31.700 0.198 0.000 0.814 83 V N -0.010 120.083 119.914 0.298 0.000 2.300 83 V HA -0.113 4.006 4.120 -0.002 0.000 0.241 83 V C 2.811 179.067 176.094 0.269 0.000 1.034 83 V CA 2.194 64.646 62.300 0.254 0.000 1.021 83 V CB -1.491 30.415 31.823 0.138 0.000 0.662 83 V HN 0.179 nan 8.190 nan 0.000 0.458 84 S N 0.491 116.316 115.700 0.207 0.000 2.382 84 S HA -0.129 4.340 4.470 -0.002 0.000 0.228 84 S C 2.070 176.793 174.600 0.204 0.000 1.027 84 S CA 1.750 60.050 58.200 0.167 0.000 0.991 84 S CB -0.678 62.600 63.200 0.131 0.000 0.823 84 S HN 0.647 nan 8.310 nan 0.000 0.469 85 G N 0.633 109.635 108.800 0.336 0.000 2.440 85 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.218 85 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.218 85 G C 0.625 175.703 174.900 0.298 0.000 1.154 85 G CA 0.555 45.909 45.100 0.423 0.000 0.767 85 G HN 0.522 nan 8.290 nan 0.000 0.552 90 K N -0.175 120.098 120.400 -0.212 0.000 2.459 90 K HA 0.277 4.596 4.320 -0.002 0.000 0.193 90 K C 0.399 176.946 176.600 -0.089 0.000 1.030 90 K CA 0.603 56.712 56.287 -0.296 0.000 1.026 90 K CB 0.138 32.206 32.500 -0.720 0.000 0.809 90 K HN 0.681 nan 8.250 nan 0.000 0.504 91 Y N -1.388 118.867 120.300 -0.074 0.000 2.818 91 Y HA 0.381 4.930 4.550 -0.001 0.000 0.341 91 Y C -1.618 174.376 175.900 0.157 0.000 1.283 91 Y CA -1.987 56.170 58.100 0.095 0.000 1.075 91 Y CB 0.673 39.306 38.460 0.288 0.000 1.370 91 Y HN -0.172 nan 8.280 nan 0.000 0.448 92 R N 1.350 121.961 120.500 0.185 0.000 2.867 92 R HA 0.913 5.252 4.340 -0.002 0.000 0.268 92 R C -1.878 174.562 176.300 0.234 0.000 1.014 92 R CA -0.996 55.193 56.100 0.148 0.000 0.946 92 R CB 2.613 32.963 30.300 0.082 0.000 1.208 92 R HN 0.782 nan 8.270 nan 0.000 0.477 93 I N 0.746 121.446 120.570 0.217 0.000 2.582 93 I HA 0.301 4.470 4.170 -0.002 0.000 0.292 93 I C -0.827 175.337 176.117 0.078 0.000 1.066 93 I CA -0.863 60.501 61.300 0.106 0.000 1.053 93 I CB 2.626 40.557 38.000 -0.114 0.000 1.241 93 I HN 0.631 nan 8.210 nan 0.000 0.421 94 E N 4.087 124.331 120.200 0.073 0.000 2.165 94 E HA 0.699 5.048 4.350 -0.002 0.000 0.266 94 E C -0.393 176.249 176.600 0.070 0.000 0.889 94 E CA -0.660 55.772 56.400 0.053 0.000 0.756 94 E CB 2.188 31.908 29.700 0.035 0.000 1.131 94 E HN 0.861 nan 8.360 nan 0.000 0.411 95 G N 2.515 111.341 108.800 0.044 0.000 2.653 95 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.656 95 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.656 95 G C -0.522 174.383 174.900 0.008 0.000 1.419 95 G CA -0.865 44.270 45.100 0.058 0.000 0.862 95 G HN 0.517 nan 8.290 nan 0.000 0.639 96 N N 0.582 119.289 118.700 0.011 0.000 2.160 96 N HA 0.152 4.891 4.740 -0.002 0.000 0.226 96 N C 1.343 176.856 175.510 0.004 0.000 1.256 96 N CA -0.247 52.793 53.050 -0.018 0.000 0.890 96 N CB 0.836 39.315 38.487 -0.013 0.000 1.116 96 N HN 0.600 nan 8.380 nan 0.000 0.517 100 A N 1.083 123.910 122.820 0.011 0.000 1.933 100 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 100 A C 1.936 179.542 177.584 0.037 0.000 1.175 100 A CA 1.844 53.895 52.037 0.024 0.000 0.628 100 A CB -0.402 18.616 19.000 0.030 0.000 0.814 100 A HN 0.232 nan 8.150 nan 0.000 0.444 101 Q N -1.288 118.543 119.800 0.052 0.000 2.123 101 Q HA -0.142 4.197 4.340 -0.002 0.000 0.199 101 Q C 2.300 178.328 176.000 0.047 0.000 0.966 101 Q CA 1.294 57.139 55.803 0.070 0.000 0.845 101 Q CB -0.135 28.677 28.738 0.123 0.000 0.907 101 Q HN 0.555 nan 8.270 nan 0.000 0.439 102 R N 1.369 121.882 120.500 0.022 0.000 2.073 102 R HA -0.121 4.218 4.340 -0.002 0.000 0.234 102 R C 1.874 178.189 176.300 0.025 0.000 1.134 102 R CA 1.441 57.547 56.100 0.009 0.000 0.952 102 R CB -0.698 29.593 30.300 -0.015 0.000 0.850 102 R HN 0.226 nan 8.270 nan 0.000 0.433 103 L N -0.011 121.227 121.223 0.024 0.000 2.012 103 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 103 L C 2.560 179.458 176.870 0.046 0.000 1.073 103 L CA 1.626 56.485 54.840 0.031 0.000 0.748 103 L CB -0.740 41.331 42.059 0.020 0.000 0.891 103 L HN 0.361 nan 8.230 nan 0.000 0.431 104 A N 0.167 123.014 122.820 0.045 0.000 1.908 104 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 104 A C 2.392 180.011 177.584 0.059 0.000 1.181 104 A CA 1.915 53.982 52.037 0.051 0.000 0.627 104 A CB -1.291 17.738 19.000 0.049 0.000 0.818 104 A HN 0.472 nan 8.150 nan 0.000 0.445 105 G N -0.885 107.948 108.800 0.055 0.000 2.403 105 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.216 105 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.216 105 G C 1.481 176.417 174.900 0.059 0.000 1.154 105 G CA 1.119 46.248 45.100 0.049 0.000 0.784 105 G HN 0.315 nan 8.290 nan 0.000 0.538 106 V N 1.711 121.674 119.914 0.083 0.000 2.307 106 V HA -0.120 3.999 4.120 -0.002 0.000 0.245 106 V C 2.774 179.020 176.094 0.253 0.000 1.045 106 V CA 1.001 63.388 62.300 0.146 0.000 1.024 106 V CB -0.366 31.548 31.823 0.151 0.000 0.651 106 V HN 0.233 nan 8.190 nan 0.000 0.449 107 I N 1.040 121.729 120.570 0.199 0.000 2.248 107 I HA -0.291 3.878 4.170 -0.002 0.000 0.248 107 I C 2.873 179.120 176.117 0.218 0.000 1.107 107 I CA 2.253 63.689 61.300 0.227 0.000 1.373 107 I CB -1.808 36.257 38.000 0.109 0.000 1.055 107 I HN 0.453 nan 8.210 nan 0.000 0.418 108 K N 1.405 121.876 120.400 0.118 0.000 2.074 108 K HA -0.214 4.105 4.320 -0.002 0.000 0.209 108 K C 2.052 178.662 176.600 0.017 0.000 1.048 108 K CA 1.881 58.205 56.287 0.061 0.000 0.926 108 K CB -1.050 31.471 32.500 0.035 0.000 0.713 108 K HN 0.473 nan 8.250 nan 0.000 0.444 109 K N -1.116 119.252 120.400 -0.053 0.000 2.280 109 K HA -0.009 4.310 4.320 -0.002 0.000 0.202 109 K C 1.530 177.897 176.600 -0.387 0.000 1.047 109 K CA 1.420 57.549 56.287 -0.263 0.000 0.942 109 K CB -0.137 32.103 32.500 -0.434 0.000 0.739 109 K HN 0.496 nan 8.250 nan 0.000 0.457 110 F N 1.185 121.138 119.950 0.004 0.000 2.727 110 F HA 0.067 4.593 4.527 -0.002 0.000 0.302 110 F C 1.411 177.213 175.800 0.004 0.000 1.097 110 F CA -0.249 57.753 58.000 0.003 0.000 1.330 110 F CB -0.408 38.593 39.000 0.002 0.000 1.084 110 F HN -0.066 nan 8.300 nan 0.000 0.578 111 Q N 1.014 120.886 119.800 0.120 0.000 2.262 111 Q HA 0.449 4.788 4.340 -0.002 0.000 0.272 111 Q C 1.116 177.146 176.000 0.049 0.000 1.076 111 Q CA 0.232 56.082 55.803 0.078 0.000 0.905 111 Q CB -0.459 28.310 28.738 0.052 0.000 1.182 111 Q HN 0.792 nan 8.270 nan 0.000 0.390 112 G N 1.366 110.197 108.800 0.053 0.000 2.165 112 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.226 112 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.226 112 G C 0.097 175.020 174.900 0.039 0.000 1.035 112 G CA 0.400 45.522 45.100 0.036 0.000 0.744 112 G HN 0.777 nan 8.290 nan 0.000 0.501 113 K N 0.000 120.437 120.400 0.062 0.000 2.780 113 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 113 K CA 0.000 56.327 56.287 0.067 0.000 0.838 113 K CB 0.000 32.545 32.500 0.076 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543