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 2wdh_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 R N 0.172 120.590 120.500 -0.137 0.000 2.626 2 R HA 0.601 4.941 4.340 0.000 0.000 0.274 2 R C -0.804 175.130 176.300 -0.610 0.000 1.031 2 R CA -0.987 54.896 56.100 -0.362 0.000 0.898 2 R CB 3.405 33.442 30.300 -0.439 0.000 1.222 2 R HN 0.663 nan 8.270 nan 0.000 0.455 3 R N 2.327 122.524 120.500 -0.505 0.000 2.347 3 R HA 0.211 4.551 4.340 0.000 0.000 0.304 3 R C -1.091 174.877 176.300 -0.552 0.000 1.072 3 R CA 0.383 56.252 56.100 -0.384 0.000 0.980 3 R CB 0.373 30.564 30.300 -0.180 0.000 0.986 3 R HN 0.447 nan 8.270 nan 0.000 0.448 4 Y N 1.177 121.441 120.300 -0.060 0.000 2.633 4 Y HA 0.293 4.843 4.550 -0.000 0.000 0.339 4 Y C -0.312 175.480 175.900 -0.179 0.000 1.045 4 Y CA -1.054 56.989 58.100 -0.095 0.000 1.098 4 Y CB 2.109 40.511 38.460 -0.097 0.000 1.296 4 Y HN 0.502 nan 8.280 nan 0.000 0.494 5 E N 1.050 121.238 120.200 -0.021 0.000 2.795 5 E HA 0.315 4.665 4.350 0.000 0.000 0.226 5 E C -1.419 174.993 176.600 -0.313 0.000 1.088 5 E CA -0.336 55.862 56.400 -0.336 0.000 0.812 5 E CB 1.119 30.674 29.700 -0.241 0.000 1.328 5 E HN 0.289 nan 8.360 nan 0.000 0.410 6 V N 3.213 122.953 119.914 -0.290 0.000 2.393 6 V HA -0.034 4.086 4.120 0.000 0.000 0.257 6 V C 0.530 176.519 176.094 -0.174 0.000 1.040 6 V CA 0.285 62.458 62.300 -0.213 0.000 1.097 6 V CB -0.947 30.749 31.823 -0.211 0.000 1.101 6 V HN 0.520 nan 8.190 nan 0.000 0.479 7 N N 4.778 123.423 118.700 -0.091 0.000 2.445 7 N HA 0.740 5.480 4.740 0.000 0.000 0.264 7 N C -0.595 174.928 175.510 0.020 0.000 1.227 7 N CA -0.643 52.435 53.050 0.047 0.000 0.963 7 N CB 1.541 40.101 38.487 0.121 0.000 1.188 7 N HN 0.445 nan 8.380 nan 0.000 0.491 8 I N 0.216 120.825 120.570 0.064 0.000 3.066 8 I HA 0.351 4.521 4.170 0.000 0.000 0.307 8 I C -1.351 174.722 176.117 -0.074 0.000 1.366 8 I CA -0.830 60.466 61.300 -0.006 0.000 0.972 8 I CB 2.400 40.404 38.000 0.006 0.000 1.307 8 I HN 0.156 nan 8.210 nan 0.000 0.470 9 V N 3.906 123.742 119.914 -0.130 0.000 3.048 9 V HA 0.560 4.680 4.120 0.000 0.000 0.303 9 V C -1.227 174.801 176.094 -0.110 0.000 1.214 9 V CA -0.512 61.632 62.300 -0.261 0.000 0.984 9 V CB 2.408 33.950 31.823 -0.469 0.000 1.054 9 V HN 0.401 nan 8.190 nan 0.000 0.430 10 L N 1.884 123.081 121.223 -0.043 0.000 2.303 10 L HA 0.590 4.930 4.340 0.000 0.000 0.256 10 L C 0.159 177.034 176.870 0.007 0.000 1.034 10 L CA -0.609 54.230 54.840 -0.001 0.000 0.832 10 L CB 1.377 43.451 42.059 0.026 0.000 1.403 10 L HN 0.650 nan 8.230 nan 0.000 0.419 11 N N 2.862 121.558 118.700 -0.006 0.000 2.440 11 N HA 0.021 4.761 4.740 0.000 0.000 0.265 11 N C -1.765 173.756 175.510 0.020 0.000 1.239 11 N CA -0.829 52.222 53.050 0.001 0.000 0.909 11 N CB 1.224 39.706 38.487 -0.009 0.000 1.066 11 N HN 0.400 nan 8.380 nan 0.000 0.474 12 P HA -0.120 nan 4.420 nan 0.000 0.216 12 P C -0.014 177.312 177.300 0.044 0.000 1.153 12 P CA 1.127 64.278 63.100 0.085 0.000 0.848 12 P CB 0.140 31.895 31.700 0.092 0.000 0.787 13 N N 0.861 119.575 118.700 0.023 0.000 2.747 13 N HA 0.062 4.802 4.740 0.000 0.000 0.252 13 N C 0.242 175.745 175.510 -0.011 0.000 1.352 13 N CA 0.535 53.591 53.050 0.010 0.000 0.960 13 N CB -0.499 37.994 38.487 0.010 0.000 1.303 13 N HN 0.351 nan 8.380 nan 0.000 0.518 14 L N 0.745 121.949 121.223 -0.032 0.000 2.322 14 L HA 0.265 4.605 4.340 0.000 0.000 0.279 14 L C 0.254 177.085 176.870 -0.064 0.000 1.036 14 L CA -1.169 53.635 54.840 -0.061 0.000 0.807 14 L CB 1.296 43.290 42.059 -0.108 0.000 1.226 14 L HN 0.126 nan 8.230 nan 0.000 0.433 15 D N 0.805 121.174 120.400 -0.052 0.000 2.313 15 D HA 0.057 4.697 4.640 0.000 0.000 0.247 15 D C 0.949 177.213 176.300 -0.061 0.000 1.094 15 D CA -0.679 53.296 54.000 -0.042 0.000 0.925 15 D CB 0.808 41.593 40.800 -0.026 0.000 1.188 15 D HN 0.465 nan 8.370 nan 0.000 0.430 16 Q N 1.759 121.529 119.800 -0.049 0.000 2.268 16 Q HA -0.223 4.117 4.340 0.000 0.000 0.210 16 Q C 1.307 177.279 176.000 -0.045 0.000 0.988 16 Q CA 1.592 57.364 55.803 -0.052 0.000 0.883 16 Q CB -0.936 27.789 28.738 -0.022 0.000 0.911 16 Q HN 0.497 nan 8.270 nan 0.000 0.430 17 S N 1.261 116.941 115.700 -0.034 0.000 2.371 17 S HA -0.117 4.353 4.470 0.000 0.000 0.224 17 S C 1.991 176.572 174.600 -0.032 0.000 1.029 17 S CA 1.174 59.359 58.200 -0.025 0.000 0.978 17 S CB -0.083 63.106 63.200 -0.018 0.000 0.833 17 S HN 0.447 nan 8.310 nan 0.000 0.466 18 Q N 0.718 120.492 119.800 -0.042 0.000 1.990 18 Q HA 0.034 4.374 4.340 0.000 0.000 0.200 18 Q C 2.302 178.265 176.000 -0.063 0.000 0.980 18 Q CA 1.098 56.874 55.803 -0.045 0.000 0.832 18 Q CB -0.386 28.324 28.738 -0.047 0.000 0.897 18 Q HN 0.418 nan 8.270 nan 0.000 0.427 19 L N 0.447 121.609 121.223 -0.102 0.000 2.189 19 L HA -0.209 4.131 4.340 0.000 0.000 0.214 19 L C 2.117 178.931 176.870 -0.093 0.000 1.097 19 L CA 1.212 55.960 54.840 -0.153 0.000 0.764 19 L CB -0.237 41.642 42.059 -0.300 0.000 0.900 19 L HN 0.204 nan 8.230 nan 0.000 0.436 20 A N -0.530 122.254 122.820 -0.059 0.000 1.969 20 A HA -0.114 4.206 4.320 0.000 0.000 0.218 20 A C 2.081 179.660 177.584 -0.007 0.000 1.169 20 A CA 1.162 53.187 52.037 -0.021 0.000 0.635 20 A CB -0.423 18.569 19.000 -0.014 0.000 0.810 20 A HN 0.403 nan 8.150 nan 0.000 0.445 21 L N -0.218 120.995 121.223 -0.017 0.000 2.007 21 L HA -0.095 4.245 4.340 0.000 0.000 0.205 21 L C 2.538 179.405 176.870 -0.005 0.000 1.073 21 L CA 1.600 56.434 54.840 -0.009 0.000 0.744 21 L CB -1.568 40.482 42.059 -0.015 0.000 0.898 21 L HN 0.393 nan 8.230 nan 0.000 0.435 22 E N 0.510 120.701 120.200 -0.015 0.000 2.147 22 E HA -0.250 4.100 4.350 0.000 0.000 0.199 22 E C 2.085 178.694 176.600 0.015 0.000 1.005 22 E CA 1.243 57.638 56.400 -0.009 0.000 0.810 22 E CB -0.130 29.557 29.700 -0.023 0.000 0.736 22 E HN 0.496 nan 8.360 nan 0.000 0.460 23 K N 0.447 120.866 120.400 0.031 0.000 2.103 23 K HA -0.125 4.195 4.320 0.000 0.000 0.204 23 K C 2.190 178.833 176.600 0.073 0.000 1.052 23 K CA 1.200 57.537 56.287 0.083 0.000 0.945 23 K CB -0.096 32.466 32.500 0.103 0.000 0.722 23 K HN 0.284 nan 8.250 nan 0.000 0.443 24 E N 1.131 121.357 120.200 0.044 0.000 2.153 24 E HA -0.176 4.174 4.350 0.000 0.000 0.194 24 E C 1.800 178.415 176.600 0.025 0.000 0.988 24 E CA 0.910 57.332 56.400 0.037 0.000 0.811 24 E CB -0.100 29.613 29.700 0.021 0.000 0.746 24 E HN 0.093 nan 8.360 nan 0.000 0.466 25 I N 1.728 122.306 120.570 0.015 0.000 2.193 25 I HA -0.191 3.979 4.170 0.000 0.000 0.240 25 I C 2.654 178.770 176.117 -0.001 0.000 1.084 25 I CA 0.958 62.260 61.300 0.003 0.000 1.365 25 I CB -0.953 37.045 38.000 -0.003 0.000 1.064 25 I HN 0.202 nan 8.210 nan 0.000 0.410 26 I N 0.638 121.204 120.570 -0.006 0.000 2.236 26 I HA -0.350 3.820 4.170 0.000 0.000 0.249 26 I C 2.697 178.791 176.117 -0.039 0.000 1.102 26 I CA 1.341 62.611 61.300 -0.051 0.000 1.365 26 I CB -0.389 37.558 38.000 -0.088 0.000 1.051 26 I HN 0.360 nan 8.210 nan 0.000 0.420 27 Q N 0.487 120.301 119.800 0.023 0.000 2.046 27 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 27 Q C 2.320 178.335 176.000 0.024 0.000 0.975 27 Q CA 1.404 57.237 55.803 0.050 0.000 0.836 27 Q CB -0.349 28.437 28.738 0.080 0.000 0.896 27 Q HN 0.527 nan 8.270 nan 0.000 0.428 28 R N 0.515 121.020 120.500 0.009 0.000 2.096 28 R HA -0.174 4.166 4.340 0.000 0.000 0.240 28 R C 2.315 178.600 176.300 -0.026 0.000 1.139 28 R CA 1.414 57.507 56.100 -0.012 0.000 0.952 28 R CB -0.577 29.712 30.300 -0.019 0.000 0.854 28 R HN 0.249 nan 8.270 nan 0.000 0.436 29 A N 1.543 124.359 122.820 -0.006 0.000 1.848 29 A HA -0.226 4.094 4.320 0.000 0.000 0.217 29 A C 2.215 179.850 177.584 0.085 0.000 1.220 29 A CA 1.685 53.748 52.037 0.042 0.000 0.645 29 A CB -1.024 18.033 19.000 0.096 0.000 0.842 29 A HN 0.226 nan 8.150 nan 0.000 0.451 30 L N -0.974 120.293 121.223 0.074 0.000 2.010 30 L HA -0.324 4.016 4.340 0.000 0.000 0.219 30 L C 2.725 179.635 176.870 0.068 0.000 1.077 30 L CA 2.296 57.182 54.840 0.077 0.000 0.773 30 L CB -0.655 41.422 42.059 0.030 0.000 0.892 30 L HN 0.645 nan 8.230 nan 0.000 0.436 31 E N 0.018 120.238 120.200 0.033 0.000 2.153 31 E HA -0.199 4.151 4.350 0.000 0.000 0.194 31 E C 1.871 178.461 176.600 -0.016 0.000 0.988 31 E CA 1.271 57.681 56.400 0.017 0.000 0.811 31 E CB 0.051 29.757 29.700 0.010 0.000 0.746 31 E HN 0.571 nan 8.360 nan 0.000 0.466 32 N N -0.841 117.817 118.700 -0.071 0.000 2.109 32 N HA -0.124 4.616 4.740 0.000 0.000 0.188 32 N C 0.826 176.231 175.510 -0.176 0.000 1.034 32 N CA 0.758 53.700 53.050 -0.180 0.000 0.846 32 N CB -0.094 38.185 38.487 -0.347 0.000 1.010 32 N HN 0.190 nan 8.380 nan 0.000 0.425 33 Y N 1.066 121.356 120.300 -0.016 0.000 2.473 33 Y HA 0.121 4.671 4.550 -0.000 0.000 0.329 33 Y C 1.208 177.105 175.900 -0.004 0.000 1.207 33 Y CA -0.303 57.787 58.100 -0.016 0.000 1.266 33 Y CB -0.246 38.195 38.460 -0.031 0.000 1.091 33 Y HN 0.100 nan 8.280 nan 0.000 0.501 34 G N 1.079 109.939 108.800 0.100 0.000 2.359 34 G HA2 -0.152 3.808 3.960 0.000 0.000 0.298 34 G HA3 -0.152 3.808 3.960 0.000 0.000 0.298 34 G C -0.096 174.855 174.900 0.085 0.000 1.030 34 G CA 0.169 45.315 45.100 0.076 0.000 1.149 34 G HN 0.620 nan 8.290 nan 0.000 0.512 35 A N 1.401 124.271 122.820 0.083 0.000 2.394 35 A HA 0.698 5.018 4.320 0.000 0.000 0.333 35 A C 0.758 178.383 177.584 0.069 0.000 1.397 35 A CA -0.372 51.712 52.037 0.079 0.000 0.884 35 A CB 0.367 19.414 19.000 0.078 0.000 1.147 35 A HN 0.756 nan 8.150 nan 0.000 0.505 36 R N 3.214 123.751 120.500 0.062 0.000 2.351 36 R HA 0.324 4.664 4.340 0.000 0.000 0.318 36 R C -0.711 175.629 176.300 0.067 0.000 1.055 36 R CA 0.012 56.146 56.100 0.056 0.000 0.968 36 R CB 0.201 30.527 30.300 0.044 0.000 0.974 36 R HN 0.409 nan 8.270 nan 0.000 0.439 37 V N 4.617 124.580 119.914 0.082 0.000 2.953 37 V HA 0.104 4.224 4.120 0.000 0.000 0.304 37 V C 0.887 177.032 176.094 0.085 0.000 1.073 37 V CA 0.002 62.364 62.300 0.104 0.000 1.064 37 V CB 1.554 33.465 31.823 0.147 0.000 1.047 37 V HN 0.919 nan 8.190 nan 0.000 0.478 38 E N 0.989 121.245 120.200 0.093 0.000 2.568 38 E HA 0.279 4.629 4.350 0.000 0.000 0.220 38 E C 0.167 176.838 176.600 0.117 0.000 0.869 38 E CA -0.116 56.337 56.400 0.089 0.000 1.268 38 E CB 1.353 31.099 29.700 0.077 0.000 1.252 38 E HN 0.643 nan 8.360 nan 0.000 0.606 39 K N 0.155 120.651 120.400 0.160 0.000 2.580 39 K HA 0.579 4.899 4.320 0.000 0.000 0.288 39 K C -2.188 174.549 176.600 0.228 0.000 1.041 39 K CA -0.746 55.667 56.287 0.210 0.000 0.855 39 K CB 2.515 35.216 32.500 0.334 0.000 1.543 39 K HN -0.089 nan 8.250 nan 0.000 0.388 40 V N 0.434 120.488 119.914 0.233 0.000 3.088 40 V HA 0.377 4.497 4.120 0.000 0.000 0.272 40 V C -2.442 173.684 176.094 0.052 0.000 1.611 40 V CA -0.330 62.053 62.300 0.138 0.000 0.990 40 V CB 2.121 33.812 31.823 -0.221 0.000 1.234 40 V HN 0.857 nan 8.190 nan 0.000 0.453 41 E N 3.919 124.150 120.200 0.051 0.000 2.768 41 E HA 0.226 4.576 4.350 0.000 0.000 0.290 41 E C -0.903 175.682 176.600 -0.026 0.000 1.100 41 E CA -0.215 56.134 56.400 -0.086 0.000 0.768 41 E CB 1.721 31.237 29.700 -0.308 0.000 1.501 41 E HN 0.767 nan 8.360 nan 0.000 0.384 42 E N 3.514 123.695 120.200 -0.031 0.000 1.999 42 E HA 0.024 4.374 4.350 0.000 0.000 0.296 42 E C 0.333 176.875 176.600 -0.097 0.000 1.187 42 E CA -0.134 56.258 56.400 -0.014 0.000 1.229 42 E CB 0.019 29.743 29.700 0.040 0.000 1.131 42 E HN 0.419 nan 8.360 nan 0.000 0.478 43 L N 2.514 123.676 121.223 -0.102 0.000 2.642 43 L HA 0.006 4.346 4.340 0.000 0.000 0.236 43 L C 1.562 178.283 176.870 -0.249 0.000 1.169 43 L CA 1.055 55.804 54.840 -0.152 0.000 0.851 43 L CB -1.248 40.715 42.059 -0.159 0.000 0.968 43 L HN 0.672 nan 8.230 nan 0.000 0.453 44 G N -0.070 108.435 108.800 -0.492 0.000 2.629 44 G HA2 -0.376 3.584 3.960 0.000 0.000 0.335 44 G HA3 -0.376 3.584 3.960 0.000 0.000 0.335 44 G C 0.164 174.676 174.900 -0.647 0.000 1.347 44 G CA 0.306 44.615 45.100 -1.318 0.000 0.979 44 G HN 0.267 nan 8.290 nan 0.000 0.534 45 L N 1.064 122.081 121.223 -0.344 0.000 2.554 45 L HA 0.459 4.800 4.340 0.000 0.000 0.293 45 L C 0.882 177.765 176.870 0.023 0.000 1.252 45 L CA 1.035 55.903 54.840 0.047 0.000 0.862 45 L CB 0.115 42.259 42.059 0.142 0.000 1.113 45 L HN 0.776 nan 8.230 nan 0.000 0.510 46 R N 3.678 124.235 120.500 0.096 0.000 2.634 46 R HA 0.301 4.641 4.340 0.000 0.000 0.263 46 R C -1.107 175.222 176.300 0.048 0.000 1.060 46 R CA -0.925 55.176 56.100 0.003 0.000 0.898 46 R CB 1.456 31.641 30.300 -0.192 0.000 1.253 46 R HN 0.653 nan 8.270 nan 0.000 0.461 47 R N 2.274 122.767 120.500 -0.011 0.000 2.267 47 R HA 0.334 4.674 4.340 0.000 0.000 0.319 47 R C 0.111 176.406 176.300 -0.010 0.000 1.067 47 R CA -0.276 55.826 56.100 0.002 0.000 0.936 47 R CB 0.531 30.825 30.300 -0.011 0.000 1.006 47 R HN 0.311 nan 8.270 nan 0.000 0.452 48 L N 1.676 122.902 121.223 0.004 0.000 2.439 48 L HA 0.213 4.553 4.340 0.000 0.000 0.261 48 L C 1.453 178.288 176.870 -0.058 0.000 1.153 48 L CA -0.144 54.668 54.840 -0.045 0.000 0.808 48 L CB 1.141 43.141 42.059 -0.097 0.000 1.126 48 L HN 0.748 nan 8.230 nan 0.000 0.460 49 A N 2.142 124.906 122.820 -0.093 0.000 2.016 49 A HA 0.003 4.323 4.320 0.000 0.000 0.217 49 A C 0.180 177.846 177.584 0.138 0.000 1.162 49 A CA 1.025 53.080 52.037 0.031 0.000 0.662 49 A CB -0.221 18.845 19.000 0.110 0.000 0.812 49 A HN 0.690 nan 8.150 nan 0.000 0.450 50 Y N -3.408 116.920 120.300 0.047 0.000 2.552 50 Y HA 0.626 5.176 4.550 -0.000 0.000 0.337 50 Y C -3.183 172.743 175.900 0.042 0.000 1.094 50 Y CA -3.571 54.552 58.100 0.038 0.000 1.028 50 Y CB 0.499 38.979 38.460 0.033 0.000 1.321 50 Y HN -0.126 nan 8.280 nan 0.000 0.456 51 P HA 0.061 nan 4.420 nan 0.000 0.262 51 P C -0.502 176.881 177.300 0.138 0.000 1.199 51 P CA 0.418 63.583 63.100 0.107 0.000 0.763 51 P CB 0.898 32.655 31.700 0.095 0.000 0.790 52 I N 3.288 123.886 120.570 0.047 0.000 2.337 52 I HA 0.244 4.414 4.170 0.000 0.000 0.285 52 I C 0.931 177.072 176.117 0.039 0.000 1.041 52 I CA -0.435 60.898 61.300 0.054 0.000 1.199 52 I CB -0.029 37.956 38.000 -0.024 0.000 1.370 52 I HN 0.618 nan 8.210 nan 0.000 0.470 53 A N 6.499 129.351 122.820 0.053 0.000 3.091 53 A HA -0.184 4.136 4.320 0.000 0.000 0.271 53 A C 1.179 178.782 177.584 0.032 0.000 1.400 53 A CA 0.872 52.930 52.037 0.034 0.000 0.757 53 A CB -1.531 17.480 19.000 0.018 0.000 1.032 53 A HN 0.718 nan 8.150 nan 0.000 0.519 54 K N -1.690 118.735 120.400 0.042 0.000 3.595 54 K HA -0.226 4.094 4.320 0.000 0.000 0.284 54 K C -0.097 176.523 176.600 0.034 0.000 1.150 54 K CA 1.819 58.128 56.287 0.037 0.000 1.056 54 K CB -1.673 30.843 32.500 0.027 0.000 1.354 54 K HN 1.073 nan 8.250 nan 0.000 0.448 55 D N 1.539 121.957 120.400 0.031 0.000 2.232 55 D HA 0.170 4.810 4.640 0.000 0.000 0.242 55 D C -1.783 174.532 176.300 0.025 0.000 1.093 55 D CA -1.795 52.221 54.000 0.026 0.000 0.845 55 D CB 1.450 42.264 40.800 0.022 0.000 1.124 55 D HN -0.058 nan 8.370 nan 0.000 0.467 56 P HA 0.068 nan 4.420 nan 0.000 0.255 56 P C -0.316 176.997 177.300 0.023 0.000 1.357 56 P CA 0.286 63.399 63.100 0.021 0.000 0.839 56 P CB 0.644 32.360 31.700 0.028 0.000 1.356 57 Q N -0.942 118.880 119.800 0.036 0.000 2.553 57 Q HA 0.721 5.061 4.340 0.000 0.000 0.293 57 Q C -0.623 175.426 176.000 0.083 0.000 1.038 57 Q CA -0.983 54.862 55.803 0.070 0.000 0.777 57 Q CB 2.664 31.445 28.738 0.072 0.000 1.487 57 Q HN 0.013 nan 8.270 nan 0.000 0.426 58 G N 0.400 109.291 108.800 0.151 0.000 2.716 58 G HA2 0.269 4.229 3.960 0.000 0.000 0.299 58 G HA3 0.269 4.229 3.960 0.000 0.000 0.299 58 G C -2.308 172.695 174.900 0.171 0.000 1.450 58 G CA -0.577 44.577 45.100 0.090 0.000 0.968 58 G HN 0.437 nan 8.290 nan 0.000 0.566 59 Y N 2.076 122.381 120.300 0.007 0.000 2.587 59 Y HA 0.522 5.072 4.550 -0.000 0.000 0.344 59 Y C -0.256 175.651 175.900 0.012 0.000 1.061 59 Y CA -0.018 58.128 58.100 0.076 0.000 1.370 59 Y CB 0.117 38.602 38.460 0.042 0.000 1.163 59 Y HN 0.335 nan 8.280 nan 0.000 0.527 60 F N 5.487 125.335 119.950 -0.169 0.000 2.377 60 F HA 0.474 5.001 4.527 0.000 0.000 0.328 60 F C -0.430 175.365 175.800 -0.009 0.000 1.094 60 F CA -0.378 57.598 58.000 -0.041 0.000 1.093 60 F CB 0.837 39.807 39.000 -0.049 0.000 1.214 60 F HN 0.293 nan 8.300 nan 0.000 0.518 61 L N 0.426 121.840 121.223 0.319 0.000 2.192 61 L HA 0.636 4.976 4.340 0.000 0.000 0.250 61 L C -1.761 175.422 176.870 0.522 0.000 1.114 61 L CA -1.212 53.853 54.840 0.376 0.000 1.065 61 L CB 1.471 43.845 42.059 0.524 0.000 1.609 61 L HN 0.708 nan 8.230 nan 0.000 0.495 62 W N 0.228 121.720 121.300 0.321 0.000 4.494 62 W HA 0.353 5.014 4.660 0.000 0.000 0.240 62 W C -2.324 174.376 176.519 0.301 0.000 1.339 62 W CA -0.554 56.969 57.345 0.296 0.000 1.375 62 W CB 0.118 29.658 29.460 0.132 0.000 1.084 62 W HN 0.294 nan 8.180 nan 0.000 0.538 63 Y N 5.318 125.472 120.300 -0.243 0.000 2.445 63 Y HA 0.213 4.763 4.550 0.000 0.000 0.332 63 Y C 0.352 175.933 175.900 -0.531 0.000 1.037 63 Y CA -1.172 56.813 58.100 -0.190 0.000 1.296 63 Y CB 1.726 40.153 38.460 -0.055 0.000 1.099 63 Y HN 0.314 nan 8.280 nan 0.000 0.496 64 Q N 4.498 123.947 119.800 -0.586 0.000 2.300 64 Q HA 0.330 4.670 4.340 0.000 0.000 0.262 64 Q C -0.503 175.451 176.000 -0.078 0.000 1.109 64 Q CA -0.246 55.297 55.803 -0.434 0.000 0.905 64 Q CB 0.715 29.367 28.738 -0.144 0.000 1.280 64 Q HN 0.669 nan 8.270 nan 0.000 0.426 65 V N 0.963 120.852 119.914 -0.041 0.000 3.204 65 V HA 0.699 4.819 4.120 0.000 0.000 0.316 65 V C -1.059 175.054 176.094 0.031 0.000 1.160 65 V CA -0.837 61.483 62.300 0.033 0.000 1.044 65 V CB 2.066 33.924 31.823 0.059 0.000 1.136 65 V HN 0.837 nan 8.190 nan 0.000 0.455 66 E N 1.281 121.507 120.200 0.044 0.000 2.256 66 E HA 0.740 5.090 4.350 0.000 0.000 0.268 66 E C -0.946 175.692 176.600 0.063 0.000 0.877 66 E CA -0.752 55.659 56.400 0.018 0.000 0.757 66 E CB 1.875 31.574 29.700 -0.002 0.000 1.183 66 E HN 0.986 nan 8.360 nan 0.000 0.418 67 M N 1.666 121.323 119.600 0.094 0.000 3.084 67 M HA 0.565 5.046 4.480 0.000 0.000 0.273 67 M C -2.908 173.474 176.300 0.137 0.000 1.242 67 M CA -1.929 53.442 55.300 0.119 0.000 0.819 67 M CB 2.283 34.967 32.600 0.141 0.000 1.625 67 M HN 0.070 nan 8.290 nan 0.000 0.493 68 P HA 0.106 nan 4.420 nan 0.000 0.280 68 P C 0.131 177.503 177.300 0.121 0.000 1.300 68 P CA 0.133 63.292 63.100 0.097 0.000 0.785 68 P CB 0.604 32.345 31.700 0.068 0.000 0.874 69 E N 4.427 124.725 120.200 0.164 0.000 2.284 69 E HA -0.259 4.091 4.350 0.000 0.000 0.200 69 E C 0.692 177.318 176.600 0.044 0.000 1.008 69 E CA 1.592 58.098 56.400 0.176 0.000 0.829 69 E CB -0.825 28.987 29.700 0.187 0.000 0.744 69 E HN 0.521 nan 8.360 nan 0.000 0.491 70 D N 1.595 122.014 120.400 0.031 0.000 2.077 70 D HA -0.196 4.444 4.640 0.000 0.000 0.196 70 D C 1.859 178.137 176.300 -0.037 0.000 0.986 70 D CA 0.765 54.766 54.000 0.000 0.000 0.829 70 D CB -0.708 40.100 40.800 0.014 0.000 0.983 70 D HN 0.210 nan 8.370 nan 0.000 0.453 71 R N 0.506 120.989 120.500 -0.028 0.000 2.339 71 R HA 0.052 4.392 4.340 0.000 0.000 0.199 71 R C 2.271 178.428 176.300 -0.239 0.000 1.018 71 R CA -0.070 55.976 56.100 -0.090 0.000 1.036 71 R CB -0.152 30.169 30.300 0.035 0.000 0.899 71 R HN 0.101 nan 8.270 nan 0.000 0.473 72 V N 1.457 121.248 119.914 -0.205 0.000 2.453 72 V HA -0.315 3.805 4.120 0.000 0.000 0.252 72 V C 1.644 177.528 176.094 -0.350 0.000 1.068 72 V CA 1.884 63.983 62.300 -0.335 0.000 1.070 72 V CB -0.287 31.254 31.823 -0.471 0.000 0.664 72 V HN 0.408 nan 8.190 nan 0.000 0.461 73 N N -0.123 118.415 118.700 -0.270 0.000 2.132 73 N HA -0.112 4.628 4.740 0.000 0.000 0.187 73 N C 1.570 176.917 175.510 -0.271 0.000 1.038 73 N CA 1.676 54.587 53.050 -0.232 0.000 0.846 73 N CB -0.474 37.921 38.487 -0.154 0.000 1.012 73 N HN 0.545 nan 8.380 nan 0.000 0.429 74 D N 1.889 122.117 120.400 -0.287 0.000 2.154 74 D HA -0.212 4.428 4.640 0.000 0.000 0.190 74 D C 2.102 178.077 176.300 -0.540 0.000 1.003 74 D CA 0.739 54.554 54.000 -0.309 0.000 0.849 74 D CB -0.500 40.172 40.800 -0.213 0.000 0.942 74 D HN 0.210 nan 8.370 nan 0.000 0.446 75 L N 0.893 121.475 121.223 -1.068 0.000 1.963 75 L HA -0.293 4.047 4.340 0.000 0.000 0.220 75 L C 2.499 179.129 176.870 -0.400 0.000 1.076 75 L CA 2.280 56.479 54.840 -1.068 0.000 0.772 75 L CB -0.422 41.116 42.059 -0.869 0.000 0.892 75 L HN 0.015 nan 8.230 nan 0.000 0.435 76 A N 0.043 122.663 122.820 -0.333 0.000 1.915 76 A HA -0.364 3.956 4.320 0.000 0.000 0.220 76 A C 2.419 179.912 177.584 -0.152 0.000 1.198 76 A CA 2.514 54.421 52.037 -0.215 0.000 0.647 76 A CB -0.924 17.952 19.000 -0.206 0.000 0.825 76 A HN 0.655 nan 8.150 nan 0.000 0.456 77 R N -0.494 119.918 120.500 -0.146 0.000 2.073 77 R HA -0.210 4.130 4.340 0.000 0.000 0.234 77 R C 2.161 178.430 176.300 -0.052 0.000 1.134 77 R CA 1.956 58.004 56.100 -0.086 0.000 0.952 77 R CB -0.332 29.926 30.300 -0.071 0.000 0.850 77 R HN 0.549 nan 8.270 nan 0.000 0.433 78 E N 0.926 121.104 120.200 -0.036 0.000 2.048 78 E HA -0.221 4.129 4.350 0.000 0.000 0.202 78 E C 2.014 178.622 176.600 0.014 0.000 1.021 78 E CA 2.108 58.536 56.400 0.047 0.000 0.825 78 E CB -0.471 29.362 29.700 0.222 0.000 0.756 78 E HN 0.435 nan 8.360 nan 0.000 0.454 79 L N 0.226 121.437 121.223 -0.019 0.000 2.089 79 L HA -0.247 4.093 4.340 0.000 0.000 0.213 79 L C 2.427 179.272 176.870 -0.041 0.000 1.079 79 L CA 2.108 56.923 54.840 -0.042 0.000 0.758 79 L CB -0.811 41.195 42.059 -0.088 0.000 0.891 79 L HN 0.282 nan 8.230 nan 0.000 0.433 80 R N -0.142 120.333 120.500 -0.043 0.000 2.317 80 R HA 0.114 4.454 4.340 0.000 0.000 0.208 80 R C 1.863 178.148 176.300 -0.024 0.000 0.914 80 R CA 0.189 56.267 56.100 -0.036 0.000 1.060 80 R CB -0.314 29.961 30.300 -0.041 0.000 1.015 80 R HN 0.345 nan 8.270 nan 0.000 0.498 81 I N 1.435 121.995 120.570 -0.017 0.000 2.248 81 I HA -0.232 3.938 4.170 0.000 0.000 0.248 81 I C 0.780 176.890 176.117 -0.012 0.000 1.107 81 I CA 1.133 62.427 61.300 -0.011 0.000 1.373 81 I CB -0.334 37.664 38.000 -0.003 0.000 1.055 81 I HN 0.062 nan 8.210 nan 0.000 0.418 82 R N 1.883 122.375 120.500 -0.014 0.000 2.643 82 R HA -0.006 4.334 4.340 0.000 0.000 0.270 82 R C 0.543 176.834 176.300 -0.016 0.000 1.061 82 R CA 0.042 56.133 56.100 -0.014 0.000 1.107 82 R CB -0.024 30.266 30.300 -0.016 0.000 0.999 82 R HN 0.132 nan 8.270 nan 0.000 0.460 83 D N 0.827 121.218 120.400 -0.014 0.000 2.224 83 D HA -0.066 4.574 4.640 0.000 0.000 0.205 83 D C 0.979 177.270 176.300 -0.015 0.000 0.965 83 D CA 0.912 54.904 54.000 -0.013 0.000 0.852 83 D CB 0.124 40.917 40.800 -0.010 0.000 0.947 83 D HN 0.416 nan 8.370 nan 0.000 0.494 84 N N 0.179 118.868 118.700 -0.018 0.000 2.457 84 N HA -0.034 4.706 4.740 0.000 0.000 0.180 84 N C -0.024 175.471 175.510 -0.024 0.000 1.050 84 N CA 0.180 53.218 53.050 -0.021 0.000 0.906 84 N CB 0.822 39.294 38.487 -0.025 0.000 0.968 84 N HN 0.042 nan 8.380 nan 0.000 0.445 85 V N 2.116 122.014 119.914 -0.026 0.000 2.372 85 V HA 0.182 4.302 4.120 0.000 0.000 0.261 85 V C 1.275 177.346 176.094 -0.037 0.000 1.055 85 V CA -0.094 62.186 62.300 -0.033 0.000 0.930 85 V CB 0.984 32.786 31.823 -0.035 0.000 1.031 85 V HN 0.047 nan 8.190 nan 0.000 0.479 86 R N 3.035 123.506 120.500 -0.050 0.000 2.280 86 R HA 0.291 4.631 4.340 0.000 0.000 0.195 86 R C 0.426 176.696 176.300 -0.051 0.000 0.935 86 R CA 0.189 56.261 56.100 -0.047 0.000 1.033 86 R CB 0.386 30.655 30.300 -0.051 0.000 0.964 86 R HN 0.494 nan 8.270 nan 0.000 0.489 87 R N -0.504 119.955 120.500 -0.069 0.000 2.690 87 R HA 0.436 4.776 4.340 0.000 0.000 0.269 87 R C -1.696 174.568 176.300 -0.061 0.000 1.037 87 R CA -0.671 55.394 56.100 -0.058 0.000 0.877 87 R CB 2.257 32.513 30.300 -0.074 0.000 1.255 87 R HN -0.171 nan 8.270 nan 0.000 0.467 88 V N 1.861 121.748 119.914 -0.045 0.000 3.077 88 V HA 0.571 4.691 4.120 0.000 0.000 0.299 88 V C -0.860 175.209 176.094 -0.042 0.000 1.276 88 V CA -0.730 61.538 62.300 -0.054 0.000 0.993 88 V CB 2.614 34.394 31.823 -0.073 0.000 1.076 88 V HN 0.807 nan 8.190 nan 0.000 0.434 89 M N 4.472 124.046 119.600 -0.044 0.000 2.412 89 M HA 0.421 4.901 4.480 0.000 0.000 0.185 89 M C -1.810 174.457 176.300 -0.056 0.000 0.985 89 M CA -0.157 55.123 55.300 -0.034 0.000 0.950 89 M CB 1.117 33.725 32.600 0.013 0.000 2.903 89 M HN 0.444 nan 8.290 nan 0.000 0.392 90 V N 3.277 123.128 119.914 -0.105 0.000 2.811 90 V HA 0.454 4.574 4.120 0.000 0.000 0.302 90 V C -0.038 176.004 176.094 -0.087 0.000 1.063 90 V CA -0.237 61.977 62.300 -0.142 0.000 1.088 90 V CB 1.348 33.017 31.823 -0.257 0.000 0.982 90 V HN 0.587 nan 8.190 nan 0.000 0.485 91 V N 3.785 123.688 119.914 -0.018 0.000 2.733 91 V HA 0.332 4.452 4.120 0.000 0.000 0.306 91 V C -0.127 176.104 176.094 0.227 0.000 1.084 91 V CA -1.190 61.152 62.300 0.070 0.000 0.905 91 V CB 1.991 33.852 31.823 0.063 0.000 1.010 91 V HN 0.888 nan 8.190 nan 0.000 0.424 92 K N 2.245 122.812 120.400 0.279 0.000 2.451 92 K HA 0.241 4.561 4.320 0.000 0.000 0.280 92 K C 0.202 176.860 176.600 0.096 0.000 1.020 92 K CA 0.130 56.582 56.287 0.274 0.000 1.008 92 K CB 0.509 33.126 32.500 0.195 0.000 0.917 92 K HN 0.727 nan 8.250 nan 0.000 0.478 93 S N 3.573 119.278 115.700 0.008 0.000 2.488 93 S HA 0.066 4.536 4.470 0.000 0.000 0.278 93 S C -0.571 174.042 174.600 0.021 0.000 1.259 93 S CA -0.420 57.793 58.200 0.022 0.000 1.061 93 S CB 0.764 63.963 63.200 -0.001 0.000 0.910 93 S HN 0.507 nan 8.310 nan 0.000 0.491 94 Q N 1.926 121.758 119.800 0.053 0.000 2.301 94 Q HA 0.344 4.684 4.340 0.000 0.000 0.267 94 Q C -0.487 175.557 176.000 0.072 0.000 1.035 94 Q CA -0.759 55.076 55.803 0.052 0.000 0.856 94 Q CB 1.656 30.426 28.738 0.054 0.000 1.337 94 Q HN 0.594 nan 8.270 nan 0.000 0.450 95 E N 1.890 122.133 120.200 0.073 0.000 2.331 95 E HA 0.211 4.561 4.350 0.000 0.000 0.272 95 E C -2.176 174.491 176.600 0.111 0.000 1.036 95 E CA -1.752 54.696 56.400 0.081 0.000 0.864 95 E CB 0.175 29.915 29.700 0.067 0.000 1.035 95 E HN 0.314 nan 8.360 nan 0.000 0.408 96 P HA -0.095 nan 4.420 nan 0.000 0.263 96 P C -1.220 176.176 177.300 0.160 0.000 1.175 96 P CA 0.531 63.700 63.100 0.116 0.000 0.761 96 P CB 0.191 31.932 31.700 0.067 0.000 0.794 97 F N 4.288 124.249 119.950 0.018 0.000 2.382 97 F HA 0.386 4.913 4.527 0.000 0.000 0.361 97 F C -0.993 174.814 175.800 0.011 0.000 1.109 97 F CA -0.964 57.045 58.000 0.014 0.000 1.031 97 F CB 0.533 39.542 39.000 0.016 0.000 1.234 97 F HN 0.007 nan 8.300 nan 0.000 0.445 98 L N 5.400 126.514 121.223 -0.183 0.000 2.334 98 L HA 0.862 5.202 4.340 0.000 0.000 0.275 98 L C 0.092 176.875 176.870 -0.144 0.000 1.036 98 L CA -0.784 53.993 54.840 -0.105 0.000 0.807 98 L CB 0.940 42.947 42.059 -0.088 0.000 1.231 98 L HN 0.585 nan 8.230 nan 0.000 0.438 99 A N 1.302 124.098 122.820 -0.041 0.000 2.281 99 A HA 0.587 4.907 4.320 0.000 0.000 0.329 99 A C 0.014 177.578 177.584 -0.033 0.000 1.122 99 A CA -0.652 51.371 52.037 -0.024 0.000 0.850 99 A CB 0.136 19.153 19.000 0.029 0.000 1.207 99 A HN 0.899 nan 8.150 nan 0.000 0.495 100 N N -0.577 118.107 118.700 -0.027 0.000 2.573 100 N HA -0.132 4.608 4.740 0.000 0.000 0.280 100 N C 0.451 175.938 175.510 -0.039 0.000 1.187 100 N CA -0.034 53.000 53.050 -0.026 0.000 0.717 100 N CB -0.671 37.806 38.487 -0.016 0.000 0.899 100 N HN 1.247 nan 8.380 nan 0.000 0.546 101 A N 0.000 122.790 122.820 -0.051 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 101 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486